REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v8i_1_A DATA FIRST_RESID 4 DATA SEQUENCE DRLTVVKQYV DNVLNKASDT YHGDKPSPLL ADGVDPRTGQ QLEWIFPDGR DATA SEQUENCE RAVLSNFSAQ QNLMRVMSGL SQLSGDPRYQ KRAEDIVRYH FQNYQDPSGL DATA SEQUENCE LYWGGHRFVD LKTLQPEGPS EKEMVHELKN AYPYYDLMFS VDSDATARFI DATA SEQUENCE RGFWNAHVYD WRILETSRHG EYGKPMGALW ESKFEQQPPF FATKGLSFLN DATA SEQUENCE AGNDLIYSAS LLYKHQQDQG ALTWAKRLAD QYVLPRDAKT GLGVYQFTQA DATA SEQUENCE LKREEPTDDA DTHSKFGDRA QRQFGPEFGP TALEGNMMLK GRTSTLYSEN DATA SEQUENCE ALMQLQLGKD LGPQGQDLLK WTVDGLKAFA KYAYNDQDNT FRPMIANGQD DATA SEQUENCE LSNYTLPRDG YYGKKGTVLK PYKAGNEFLI SYARAYAIDN DPLLWKVARG DATA SEQUENCE IANDQGLGDI GTAPGKEVKV NMDTTNSDPY ALFALLDLYH ASQVADYRKL DATA SEQUENCE AEKIGDNIIK IRYIDGFFMA SSDRQYADVD AIEPYALLAL EASLRNKPQA DATA SEQUENCE VAPFLNGAGF TEGAYRMDDG SARVSTRDNE LFLLNVGEKL QPN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.270 176.300 -0.050 0.000 2.045 4 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 4 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 5 R N 2.619 123.084 120.500 -0.058 0.000 2.120 5 R HA -0.113 4.222 4.340 -0.007 0.000 0.234 5 R C 1.683 177.934 176.300 -0.081 0.000 1.123 5 R CA 0.691 56.742 56.100 -0.081 0.000 0.975 5 R CB -0.195 30.053 30.300 -0.087 0.000 0.866 5 R HN 0.321 nan 8.270 nan 0.000 0.446 6 L N 1.793 122.981 121.223 -0.059 0.000 2.056 6 L HA -0.045 4.290 4.340 -0.007 0.000 0.207 6 L C 1.872 178.712 176.870 -0.050 0.000 1.078 6 L CA 2.017 56.826 54.840 -0.051 0.000 0.749 6 L CB -0.652 41.389 42.059 -0.029 0.000 0.901 6 L HN 0.181 nan 8.230 nan 0.000 0.433 7 T N -1.114 113.416 114.554 -0.041 0.000 2.720 7 T HA -0.173 4.172 4.350 -0.007 0.000 0.268 7 T C 1.994 176.661 174.700 -0.056 0.000 1.037 7 T CA 1.643 63.724 62.100 -0.031 0.000 1.144 7 T CB -0.393 68.465 68.868 -0.017 0.000 0.864 7 T HN 0.193 nan 8.240 nan 0.000 0.444 8 V N 1.248 121.098 119.914 -0.108 0.000 2.287 8 V HA -0.163 3.953 4.120 -0.007 0.000 0.248 8 V C 2.671 178.672 176.094 -0.155 0.000 1.053 8 V CA 1.460 63.621 62.300 -0.231 0.000 1.027 8 V CB -0.722 30.884 31.823 -0.361 0.000 0.646 8 V HN 0.325 nan 8.190 nan 0.000 0.447 9 V N -0.218 119.650 119.914 -0.078 0.000 2.407 9 V HA -0.278 3.838 4.120 -0.007 0.000 0.248 9 V C 2.400 178.489 176.094 -0.009 0.000 1.055 9 V CA 2.247 64.553 62.300 0.009 0.000 1.049 9 V CB -0.699 31.093 31.823 -0.051 0.000 0.662 9 V HN 0.552 nan 8.190 nan 0.000 0.455 10 K N 0.453 120.806 120.400 -0.077 0.000 2.026 10 K HA -0.257 4.058 4.320 -0.007 0.000 0.208 10 K C 2.374 178.942 176.600 -0.053 0.000 1.048 10 K CA 1.918 58.126 56.287 -0.133 0.000 0.929 10 K CB -0.115 32.349 32.500 -0.060 0.000 0.713 10 K HN 0.755 nan 8.250 nan 0.000 0.439 11 Q N -0.787 119.017 119.800 0.008 0.000 2.124 11 Q HA -0.236 4.099 4.340 -0.007 0.000 0.202 11 Q C 2.099 178.133 176.000 0.056 0.000 0.977 11 Q CA 1.506 57.339 55.803 0.050 0.000 0.850 11 Q CB -0.784 28.007 28.738 0.087 0.000 0.901 11 Q HN 0.387 nan 8.270 nan 0.000 0.429 12 Y N 2.119 122.400 120.300 -0.032 0.000 2.097 12 Y HA -0.240 4.306 4.550 -0.007 0.000 0.282 12 Y C 2.141 177.972 175.900 -0.115 0.000 1.152 12 Y CA 1.770 59.842 58.100 -0.046 0.000 1.136 12 Y CB -0.484 38.041 38.460 0.109 0.000 0.975 12 Y HN -0.027 nan 8.280 nan 0.000 0.498 13 V N 0.810 120.552 119.914 -0.286 0.000 2.407 13 V HA -0.276 3.839 4.120 -0.007 0.000 0.248 13 V C 2.078 178.062 176.094 -0.183 0.000 1.055 13 V CA 2.100 64.181 62.300 -0.366 0.000 1.049 13 V CB -0.751 30.882 31.823 -0.317 0.000 0.662 13 V HN 0.390 nan 8.190 nan 0.000 0.455 14 D N 0.424 120.789 120.400 -0.058 0.000 2.123 14 D HA -0.155 4.481 4.640 -0.007 0.000 0.196 14 D C 2.052 178.318 176.300 -0.057 0.000 0.992 14 D CA 1.241 55.262 54.000 0.036 0.000 0.833 14 D CB -0.403 40.440 40.800 0.072 0.000 0.954 14 D HN 0.392 nan 8.370 nan 0.000 0.455 15 N N 0.266 118.864 118.700 -0.169 0.000 2.120 15 N HA -0.104 4.631 4.740 -0.007 0.000 0.188 15 N C 2.083 177.457 175.510 -0.227 0.000 1.024 15 N CA 0.455 53.368 53.050 -0.227 0.000 0.852 15 N CB -0.538 37.692 38.487 -0.427 0.000 1.003 15 N HN 0.089 nan 8.380 nan 0.000 0.424 16 V N 1.858 121.530 119.914 -0.404 0.000 2.287 16 V HA -0.180 3.936 4.120 -0.007 0.000 0.248 16 V C 2.318 178.414 176.094 0.003 0.000 1.053 16 V CA 1.297 63.493 62.300 -0.172 0.000 1.027 16 V CB -0.573 31.058 31.823 -0.320 0.000 0.646 16 V HN 0.259 nan 8.190 nan 0.000 0.447 17 L N 0.422 121.635 121.223 -0.016 0.000 2.275 17 L HA -0.126 4.209 4.340 -0.007 0.000 0.215 17 L C 2.356 179.251 176.870 0.041 0.000 1.119 17 L CA 1.319 56.182 54.840 0.037 0.000 0.790 17 L CB -0.690 41.405 42.059 0.059 0.000 0.919 17 L HN 0.466 nan 8.230 nan 0.000 0.443 18 N N 0.696 119.419 118.700 0.038 0.000 2.131 18 N HA -0.130 4.605 4.740 -0.007 0.000 0.190 18 N C 1.689 177.246 175.510 0.078 0.000 1.055 18 N CA 1.376 54.454 53.050 0.047 0.000 0.853 18 N CB 0.062 38.574 38.487 0.041 0.000 1.035 18 N HN -0.045 nan 8.380 nan 0.000 0.440 19 K N 0.383 120.867 120.400 0.140 0.000 2.211 19 K HA 0.100 4.416 4.320 -0.007 0.000 0.203 19 K C 1.351 178.054 176.600 0.172 0.000 1.050 19 K CA 0.914 57.309 56.287 0.181 0.000 0.945 19 K CB -0.258 32.435 32.500 0.322 0.000 0.732 19 K HN 0.350 nan 8.250 nan 0.000 0.451 20 A N 1.617 124.552 122.820 0.192 0.000 2.308 20 A HA 0.063 4.379 4.320 -0.007 0.000 0.217 20 A C 0.979 178.648 177.584 0.142 0.000 1.216 20 A CA -0.107 52.040 52.037 0.184 0.000 0.864 20 A CB -0.134 18.999 19.000 0.222 0.000 0.902 20 A HN 0.295 nan 8.150 nan 0.000 0.499 21 S N -0.299 115.460 115.700 0.098 0.000 2.634 21 S HA 0.280 4.746 4.470 -0.007 0.000 0.261 21 S C -0.173 174.465 174.600 0.064 0.000 1.271 21 S CA -0.353 57.888 58.200 0.069 0.000 0.985 21 S CB 0.686 63.907 63.200 0.034 0.000 0.968 21 S HN 0.233 nan 8.310 nan 0.000 0.568 22 D N 0.690 121.130 120.400 0.067 0.000 2.359 22 D HA 0.160 4.795 4.640 -0.007 0.000 0.250 22 D C 0.873 177.164 176.300 -0.014 0.000 1.264 22 D CA -0.057 54.019 54.000 0.126 0.000 0.911 22 D CB 0.302 41.180 40.800 0.129 0.000 1.056 22 D HN 0.666 nan 8.370 nan 0.000 0.499 23 T N 1.159 115.509 114.554 -0.340 0.000 3.214 23 T HA 0.122 4.467 4.350 -0.007 0.000 0.264 23 T C 0.578 174.924 174.700 -0.591 0.000 1.012 23 T CA -0.291 61.530 62.100 -0.465 0.000 0.901 23 T CB -0.499 68.061 68.868 -0.513 0.000 1.070 23 T HN 0.291 nan 8.240 nan 0.000 0.561 24 Y N -0.015 120.314 120.300 0.048 0.000 2.481 24 Y HA 0.383 4.928 4.550 -0.007 0.000 0.247 24 Y C 0.709 176.352 175.900 -0.429 0.000 1.151 24 Y CA -0.859 57.146 58.100 -0.158 0.000 1.238 24 Y CB 0.200 38.547 38.460 -0.188 0.000 1.179 24 Y HN 0.447 nan 8.280 nan 0.000 0.524 25 H N -1.043 118.087 119.070 0.101 0.000 2.549 25 H HA 0.457 5.002 4.556 -0.018 0.000 0.253 25 H C 1.260 176.609 175.328 0.034 0.000 1.170 25 H CA -0.362 55.731 56.048 0.075 0.000 0.943 25 H CB 0.274 30.084 29.762 0.080 0.000 1.849 25 H HN 0.332 nan 8.280 nan 0.000 0.603 26 G N 1.865 110.703 108.800 0.063 0.000 2.634 26 G HA2 -0.425 3.531 3.960 -0.007 0.000 0.309 26 G HA3 -0.425 3.531 3.960 -0.007 0.000 0.309 26 G C 0.925 175.848 174.900 0.039 0.000 1.265 26 G CA 0.697 45.818 45.100 0.035 0.000 0.998 26 G HN 0.563 nan 8.290 nan 0.000 0.551 27 D N 0.453 120.873 120.400 0.034 0.000 2.325 27 D HA 0.268 4.904 4.640 -0.007 0.000 0.234 27 D C 0.991 177.310 176.300 0.032 0.000 1.122 27 D CA 0.407 54.422 54.000 0.025 0.000 0.850 27 D CB 0.370 41.179 40.800 0.017 0.000 0.921 27 D HN 0.292 nan 8.370 nan 0.000 0.513 28 K N 1.664 122.097 120.400 0.055 0.000 3.122 28 K HA 0.295 4.611 4.320 -0.007 0.000 0.193 28 K C -2.527 174.105 176.600 0.053 0.000 1.141 28 K CA -1.730 54.589 56.287 0.052 0.000 0.975 28 K CB 1.128 33.666 32.500 0.063 0.000 1.173 28 K HN 0.151 nan 8.250 nan 0.000 0.546 29 P HA 0.075 nan 4.420 nan 0.000 0.275 29 P C -0.091 177.148 177.300 -0.101 0.000 1.228 29 P CA -0.319 62.784 63.100 0.006 0.000 0.786 29 P CB 1.310 33.013 31.700 0.006 0.000 0.927 30 S N 2.237 117.809 115.700 -0.213 0.000 2.596 30 S HA 0.208 4.674 4.470 -0.007 0.000 0.260 30 S C -1.460 172.930 174.600 -0.350 0.000 1.336 30 S CA -0.743 57.185 58.200 -0.453 0.000 0.993 30 S CB -0.277 62.530 63.200 -0.655 0.000 0.923 30 S HN 0.388 nan 8.310 nan 0.000 0.567 31 P HA 0.212 nan 4.420 nan 0.000 0.249 31 P C 0.036 177.237 177.300 -0.165 0.000 1.229 31 P CA -0.090 62.869 63.100 -0.235 0.000 0.788 31 P CB -0.095 31.492 31.700 -0.188 0.000 1.072 32 L N 0.044 121.130 121.223 -0.229 0.000 2.476 32 L HA 0.101 4.436 4.340 -0.007 0.000 0.264 32 L C 0.771 177.667 176.870 0.044 0.000 1.224 32 L CA 0.438 55.238 54.840 -0.066 0.000 0.821 32 L CB -0.355 41.663 42.059 -0.069 0.000 1.101 32 L HN -0.118 nan 8.230 nan 0.000 0.488 33 L N 1.107 122.403 121.223 0.122 0.000 2.370 33 L HA 0.697 5.032 4.340 -0.007 0.000 0.266 33 L C -0.216 176.765 176.870 0.186 0.000 1.002 33 L CA -0.999 53.933 54.840 0.154 0.000 0.818 33 L CB 1.763 43.921 42.059 0.164 0.000 1.325 33 L HN 0.661 nan 8.230 nan 0.000 0.418 34 A N 0.470 123.405 122.820 0.191 0.000 2.401 34 A HA 0.212 4.527 4.320 -0.007 0.000 0.259 34 A C 0.330 178.034 177.584 0.201 0.000 1.103 34 A CA -0.321 51.830 52.037 0.190 0.000 0.789 34 A CB 0.207 19.321 19.000 0.190 0.000 1.035 34 A HN 0.838 nan 8.150 nan 0.000 0.491 35 D N 1.545 122.062 120.400 0.195 0.000 2.144 35 D HA 0.087 4.723 4.640 -0.007 0.000 0.200 35 D C 1.020 177.534 176.300 0.357 0.000 0.978 35 D CA 2.045 56.193 54.000 0.248 0.000 0.833 35 D CB 0.020 40.970 40.800 0.251 0.000 0.961 35 D HN 0.684 nan 8.370 nan 0.000 0.470 36 G N -0.821 108.173 108.800 0.323 0.000 2.591 36 G HA2 0.560 4.516 3.960 -0.007 0.000 0.306 36 G HA3 0.560 4.516 3.960 -0.007 0.000 0.306 36 G C -1.345 173.677 174.900 0.203 0.000 1.334 36 G CA -0.400 44.939 45.100 0.397 0.000 0.981 36 G HN -0.045 nan 8.290 nan 0.000 0.491 37 V N 1.590 121.605 119.914 0.168 0.000 2.623 37 V HA 0.296 4.411 4.120 -0.007 0.000 0.304 37 V C -1.027 175.030 176.094 -0.062 0.000 1.054 37 V CA -0.986 61.310 62.300 -0.006 0.000 0.882 37 V CB 1.989 33.655 31.823 -0.261 0.000 1.002 37 V HN 0.810 nan 8.190 nan 0.000 0.424 38 D N 7.233 127.654 120.400 0.035 0.000 2.346 38 D HA 0.169 4.805 4.640 -0.007 0.000 0.260 38 D C -1.293 174.876 176.300 -0.218 0.000 1.252 38 D CA -1.705 52.214 54.000 -0.135 0.000 0.895 38 D CB 1.950 42.643 40.800 -0.179 0.000 1.097 38 D HN 0.269 nan 8.370 nan 0.000 0.489 39 P HA -0.067 nan 4.420 nan 0.000 0.230 39 P C 0.983 178.237 177.300 -0.076 0.000 1.158 39 P CA 0.599 63.541 63.100 -0.263 0.000 0.769 39 P CB 0.463 32.080 31.700 -0.138 0.000 0.807 40 R N 0.112 120.559 120.500 -0.088 0.000 2.073 40 R HA -0.024 4.312 4.340 -0.007 0.000 0.229 40 R C 2.288 178.567 176.300 -0.036 0.000 1.120 40 R CA 2.196 58.262 56.100 -0.056 0.000 0.967 40 R CB -1.015 29.242 30.300 -0.071 0.000 0.862 40 R HN 0.320 nan 8.270 nan 0.000 0.436 41 T N -4.704 109.824 114.554 -0.043 0.000 2.969 41 T HA 0.269 4.614 4.350 -0.007 0.000 0.250 41 T C 1.426 176.127 174.700 0.001 0.000 1.021 41 T CA 0.367 62.455 62.100 -0.019 0.000 1.003 41 T CB 1.110 69.965 68.868 -0.020 0.000 1.040 41 T HN 0.362 nan 8.240 nan 0.000 0.492 42 G N 1.317 110.113 108.800 -0.008 0.000 2.157 42 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.248 42 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.248 42 G C -0.033 174.891 174.900 0.040 0.000 0.979 42 G CA 0.182 45.293 45.100 0.018 0.000 0.650 42 G HN 0.878 nan 8.290 nan 0.000 0.529 43 Q N 1.183 121.010 119.800 0.046 0.000 2.274 43 Q HA 0.461 4.796 4.340 -0.007 0.000 0.280 43 Q C 0.632 176.717 176.000 0.141 0.000 1.047 43 Q CA 0.534 56.396 55.803 0.099 0.000 0.907 43 Q CB 0.256 29.058 28.738 0.108 0.000 1.171 43 Q HN 0.610 nan 8.270 nan 0.000 0.381 44 Q N 2.575 122.463 119.800 0.147 0.000 2.259 44 Q HA 0.280 4.616 4.340 -0.007 0.000 0.249 44 Q C -0.696 175.343 176.000 0.064 0.000 0.914 44 Q CA -0.848 55.036 55.803 0.135 0.000 0.904 44 Q CB 1.078 29.928 28.738 0.186 0.000 1.213 44 Q HN 0.619 nan 8.270 nan 0.000 0.428 45 L N 2.384 123.569 121.223 -0.063 0.000 2.455 45 L HA 0.064 4.400 4.340 -0.007 0.000 0.272 45 L C -0.467 176.302 176.870 -0.168 0.000 1.174 45 L CA 0.965 55.601 54.840 -0.340 0.000 0.869 45 L CB 0.346 42.041 42.059 -0.606 0.000 1.130 45 L HN 0.551 nan 8.230 nan 0.000 0.474 46 E N 4.615 124.722 120.200 -0.155 0.000 2.227 46 E HA 0.193 4.538 4.350 -0.007 0.000 0.268 46 E C -1.418 175.186 176.600 0.007 0.000 0.907 46 E CA -0.663 55.722 56.400 -0.025 0.000 0.786 46 E CB 1.587 31.289 29.700 0.003 0.000 1.191 46 E HN 0.592 nan 8.360 nan 0.000 0.411 47 W N 4.321 125.547 121.300 -0.123 0.000 2.365 47 W HA 0.391 5.045 4.660 -0.009 0.000 0.316 47 W C -1.068 175.255 176.519 -0.326 0.000 1.164 47 W CA -0.507 56.720 57.345 -0.197 0.000 1.204 47 W CB 0.684 29.973 29.460 -0.286 0.000 1.213 47 W HN 0.470 nan 8.180 nan 0.000 0.539 48 I N 7.071 127.087 120.570 -0.924 0.000 2.328 48 I HA 0.169 4.334 4.170 -0.007 0.000 0.287 48 I C -0.127 175.661 176.117 -0.548 0.000 1.012 48 I CA -0.643 60.243 61.300 -0.689 0.000 1.195 48 I CB 0.437 37.903 38.000 -0.890 0.000 1.350 48 I HN 0.114 nan 8.210 nan 0.000 0.464 49 F N 7.379 127.312 119.950 -0.028 0.000 2.368 49 F HA 0.295 4.824 4.527 0.003 0.000 0.308 49 F C -0.905 174.891 175.800 -0.006 0.000 1.198 49 F CA -1.383 56.665 58.000 0.080 0.000 1.130 49 F CB -0.063 39.006 39.000 0.115 0.000 1.300 49 F HN 0.344 nan 8.300 nan 0.000 0.537 50 P HA -0.227 nan 4.420 nan 0.000 0.216 50 P C 0.639 177.984 177.300 0.075 0.000 1.154 50 P CA 2.054 65.230 63.100 0.126 0.000 0.865 50 P CB -0.161 31.620 31.700 0.136 0.000 0.789 51 D N -2.037 118.414 120.400 0.085 0.000 2.340 51 D HA 0.081 4.717 4.640 -0.007 0.000 0.220 51 D C 1.444 177.763 176.300 0.031 0.000 1.039 51 D CA 0.751 54.778 54.000 0.045 0.000 0.866 51 D CB -0.654 40.166 40.800 0.032 0.000 0.913 51 D HN 0.326 nan 8.370 nan 0.000 0.523 52 G N 0.620 109.442 108.800 0.035 0.000 2.179 52 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.220 52 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.220 52 G C 0.258 175.173 174.900 0.026 0.000 0.990 52 G CA -0.065 45.037 45.100 0.002 0.000 0.646 52 G HN 0.578 nan 8.290 nan 0.000 0.517 53 R N 0.938 121.486 120.500 0.079 0.000 2.489 53 R HA 0.471 4.807 4.340 -0.007 0.000 0.287 53 R C 0.170 176.574 176.300 0.174 0.000 1.053 53 R CA -0.184 55.975 56.100 0.099 0.000 1.036 53 R CB 0.228 30.573 30.300 0.076 0.000 0.966 53 R HN 0.336 nan 8.270 nan 0.000 0.432 54 R N 2.553 123.122 120.500 0.115 0.000 2.294 54 R HA 0.436 4.772 4.340 -0.007 0.000 0.319 54 R C -0.902 175.501 176.300 0.172 0.000 0.984 54 R CA -0.564 55.609 56.100 0.122 0.000 0.861 54 R CB 2.054 32.377 30.300 0.039 0.000 1.104 54 R HN 0.605 nan 8.270 nan 0.000 0.451 55 A N 2.774 125.773 122.820 0.298 0.000 2.342 55 A HA 0.467 4.783 4.320 -0.007 0.000 0.323 55 A C -0.395 177.337 177.584 0.247 0.000 1.125 55 A CA -0.715 51.515 52.037 0.322 0.000 0.785 55 A CB 1.409 20.790 19.000 0.634 0.000 1.221 55 A HN 0.478 nan 8.150 nan 0.000 0.463 56 V N 3.210 123.206 119.914 0.137 0.000 2.455 56 V HA 0.103 4.219 4.120 -0.007 0.000 0.273 56 V C 0.187 176.384 176.094 0.172 0.000 1.045 56 V CA -0.249 62.113 62.300 0.103 0.000 0.976 56 V CB 0.823 32.669 31.823 0.038 0.000 0.993 56 V HN 0.756 nan 8.190 nan 0.000 0.475 57 L N 5.885 127.137 121.223 0.048 0.000 2.456 57 L HA 0.261 4.597 4.340 -0.007 0.000 0.277 57 L C 0.528 177.428 176.870 0.049 0.000 1.124 57 L CA 1.021 55.776 54.840 -0.142 0.000 0.880 57 L CB 0.741 42.625 42.059 -0.293 0.000 1.192 57 L HN 0.653 nan 8.230 nan 0.000 0.463 58 S N 5.185 121.005 115.700 0.200 0.000 2.622 58 S HA 0.410 4.875 4.470 -0.007 0.000 0.283 58 S C -0.633 174.141 174.600 0.289 0.000 1.197 58 S CA -0.754 57.583 58.200 0.227 0.000 1.146 58 S CB -0.215 63.114 63.200 0.215 0.000 1.007 58 S HN 0.726 nan 8.310 nan 0.000 0.478 59 N N 4.280 123.120 118.700 0.234 0.000 2.564 59 N HA 0.253 4.988 4.740 -0.007 0.000 0.248 59 N C 0.282 175.968 175.510 0.294 0.000 0.986 59 N CA -0.725 52.482 53.050 0.261 0.000 0.921 59 N CB 0.429 38.977 38.487 0.102 0.000 1.136 59 N HN 0.542 nan 8.380 nan 0.000 0.509 60 F N 3.119 123.179 119.950 0.184 0.000 2.269 60 F HA -0.132 4.392 4.527 -0.005 0.000 0.301 60 F C 2.256 178.122 175.800 0.111 0.000 1.082 60 F CA 1.395 59.450 58.000 0.092 0.000 1.360 60 F CB -0.296 38.545 39.000 -0.264 0.000 1.041 60 F HN 0.581 nan 8.300 nan 0.000 0.512 61 S N -0.392 115.312 115.700 0.007 0.000 2.474 61 S HA 0.045 4.511 4.470 -0.007 0.000 0.235 61 S C 1.727 176.135 174.600 -0.320 0.000 0.997 61 S CA 0.544 58.431 58.200 -0.522 0.000 0.949 61 S CB -0.686 61.996 63.200 -0.863 0.000 0.766 61 S HN 0.303 nan 8.310 nan 0.000 0.517 62 A N 0.229 122.973 122.820 -0.127 0.000 2.507 62 A HA 0.451 4.766 4.320 -0.007 0.000 0.270 62 A C 1.145 178.721 177.584 -0.015 0.000 1.318 62 A CA -0.483 51.519 52.037 -0.059 0.000 0.924 62 A CB -0.040 18.964 19.000 0.006 0.000 1.061 62 A HN 0.565 nan 8.150 nan 0.000 0.516 63 Q N -0.883 118.883 119.800 -0.056 0.000 2.086 63 Q HA 0.106 4.442 4.340 -0.007 0.000 0.220 63 Q C 0.616 176.568 176.000 -0.079 0.000 0.792 63 Q CA -0.179 55.628 55.803 0.007 0.000 1.062 63 Q CB 0.544 29.382 28.738 0.167 0.000 1.198 63 Q HN 0.453 nan 8.270 nan 0.000 0.466 64 Q N 0.126 119.826 119.800 -0.166 0.000 2.389 64 Q HA 0.061 4.396 4.340 -0.007 0.000 0.204 64 Q C 1.149 177.096 176.000 -0.088 0.000 0.944 64 Q CA 0.589 56.290 55.803 -0.169 0.000 0.908 64 Q CB 0.319 28.921 28.738 -0.228 0.000 1.002 64 Q HN 0.407 nan 8.270 nan 0.000 0.493 65 N N 0.733 119.421 118.700 -0.020 0.000 2.207 65 N HA -0.099 4.636 4.740 -0.007 0.000 0.182 65 N C 1.870 177.343 175.510 -0.061 0.000 1.020 65 N CA 0.480 53.551 53.050 0.036 0.000 0.858 65 N CB -0.087 38.515 38.487 0.192 0.000 0.991 65 N HN 0.140 nan 8.380 nan 0.000 0.427 66 L N 1.603 122.835 121.223 0.014 0.000 2.013 66 L HA -0.120 4.216 4.340 -0.007 0.000 0.212 66 L C 2.151 179.033 176.870 0.021 0.000 1.073 66 L CA 1.519 56.387 54.840 0.046 0.000 0.753 66 L CB -0.553 41.572 42.059 0.111 0.000 0.890 66 L HN 0.045 nan 8.230 nan 0.000 0.432 67 M N -0.712 118.915 119.600 0.045 0.000 2.108 67 M HA -0.215 4.260 4.480 -0.007 0.000 0.261 67 M C 2.436 178.769 176.300 0.054 0.000 1.066 67 M CA 1.709 57.093 55.300 0.141 0.000 1.107 67 M CB -1.286 31.468 32.600 0.256 0.000 1.356 67 M HN 0.298 nan 8.290 nan 0.000 0.406 68 R N -0.625 119.702 120.500 -0.288 0.000 2.096 68 R HA -0.071 4.265 4.340 -0.007 0.000 0.235 68 R C 2.285 178.316 176.300 -0.448 0.000 1.127 68 R CA 1.080 56.793 56.100 -0.645 0.000 0.968 68 R CB -0.552 29.163 30.300 -0.975 0.000 0.861 68 R HN 0.204 nan 8.270 nan 0.000 0.440 69 V N 1.287 120.968 119.914 -0.388 0.000 2.343 69 V HA -0.283 3.833 4.120 -0.007 0.000 0.247 69 V C 2.285 178.322 176.094 -0.096 0.000 1.051 69 V CA 1.838 63.996 62.300 -0.237 0.000 1.036 69 V CB -0.350 31.406 31.823 -0.113 0.000 0.654 69 V HN 0.324 nan 8.190 nan 0.000 0.451 70 M N -0.546 119.045 119.600 -0.014 0.000 2.099 70 M HA -0.145 4.331 4.480 -0.007 0.000 0.262 70 M C 2.458 178.833 176.300 0.125 0.000 1.067 70 M CA 1.908 57.252 55.300 0.073 0.000 1.124 70 M CB -0.481 32.212 32.600 0.155 0.000 1.353 70 M HN 0.287 nan 8.290 nan 0.000 0.410 71 S N 0.483 116.271 115.700 0.146 0.000 2.368 71 S HA -0.099 4.366 4.470 -0.007 0.000 0.225 71 S C 2.008 176.681 174.600 0.121 0.000 1.030 71 S CA 1.480 59.792 58.200 0.187 0.000 0.999 71 S CB -0.850 62.548 63.200 0.330 0.000 0.844 71 S HN 0.688 nan 8.310 nan 0.000 0.459 72 G N 1.652 110.477 108.800 0.042 0.000 2.402 72 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.216 72 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.216 72 G C 1.396 176.310 174.900 0.024 0.000 1.162 72 G CA 0.865 45.979 45.100 0.024 0.000 0.777 72 G HN 0.413 nan 8.290 nan 0.000 0.539 73 L N 1.145 122.360 121.223 -0.012 0.000 2.012 73 L HA -0.016 4.320 4.340 -0.007 0.000 0.210 73 L C 2.834 179.738 176.870 0.057 0.000 1.073 73 L CA 2.462 57.275 54.840 -0.046 0.000 0.748 73 L CB -0.796 41.130 42.059 -0.222 0.000 0.891 73 L HN 0.160 nan 8.230 nan 0.000 0.431 74 S N -0.890 114.902 115.700 0.152 0.000 2.368 74 S HA -0.181 4.285 4.470 -0.007 0.000 0.225 74 S C 1.863 176.542 174.600 0.132 0.000 1.030 74 S CA 1.097 59.422 58.200 0.209 0.000 0.999 74 S CB -0.241 63.089 63.200 0.217 0.000 0.844 74 S HN 0.539 nan 8.310 nan 0.000 0.459 75 Q N 0.652 120.517 119.800 0.108 0.000 2.084 75 Q HA 0.018 4.354 4.340 -0.007 0.000 0.202 75 Q C 2.194 178.239 176.000 0.076 0.000 0.978 75 Q CA 1.120 56.978 55.803 0.091 0.000 0.844 75 Q CB -0.455 28.339 28.738 0.093 0.000 0.898 75 Q HN 0.505 nan 8.270 nan 0.000 0.426 76 L N 0.311 121.573 121.223 0.064 0.000 2.162 76 L HA -0.057 4.279 4.340 -0.007 0.000 0.205 76 L C 2.436 179.336 176.870 0.050 0.000 1.086 76 L CA 1.136 56.006 54.840 0.050 0.000 0.778 76 L CB -0.326 41.753 42.059 0.032 0.000 0.928 76 L HN 0.188 nan 8.230 nan 0.000 0.446 77 S N -0.701 115.036 115.700 0.062 0.000 2.446 77 S HA 0.056 4.522 4.470 -0.007 0.000 0.225 77 S C 1.697 176.345 174.600 0.080 0.000 1.016 77 S CA 0.579 58.821 58.200 0.071 0.000 0.943 77 S CB 0.211 63.469 63.200 0.097 0.000 0.786 77 S HN 0.494 nan 8.310 nan 0.000 0.508 78 G N 1.254 110.106 108.800 0.086 0.000 2.162 78 G HA2 -0.247 3.708 3.960 -0.007 0.000 0.260 78 G HA3 -0.247 3.708 3.960 -0.007 0.000 0.260 78 G C -0.249 174.700 174.900 0.082 0.000 0.976 78 G CA 0.286 45.432 45.100 0.076 0.000 0.655 78 G HN 0.679 nan 8.290 nan 0.000 0.533 79 D N 0.715 121.186 120.400 0.119 0.000 2.347 79 D HA 0.440 5.075 4.640 -0.007 0.000 0.235 79 D C -0.755 175.596 176.300 0.086 0.000 1.149 79 D CA -2.129 51.932 54.000 0.102 0.000 0.850 79 D CB 1.452 42.349 40.800 0.163 0.000 1.061 79 D HN 0.165 nan 8.370 nan 0.000 0.487 80 P HA -0.028 nan 4.420 nan 0.000 0.245 80 P C 1.090 178.359 177.300 -0.051 0.000 1.212 80 P CA 0.188 63.301 63.100 0.021 0.000 0.774 80 P CB 0.046 31.758 31.700 0.019 0.000 0.999 81 R N -0.454 119.918 120.500 -0.214 0.000 2.120 81 R HA -0.161 4.175 4.340 -0.007 0.000 0.234 81 R C 1.448 177.553 176.300 -0.326 0.000 1.123 81 R CA 1.438 57.330 56.100 -0.347 0.000 0.975 81 R CB -1.302 28.680 30.300 -0.530 0.000 0.866 81 R HN 0.104 nan 8.270 nan 0.000 0.446 82 Y N 0.869 121.191 120.300 0.038 0.000 2.206 82 Y HA -0.068 4.477 4.550 -0.008 0.000 0.292 82 Y C 2.673 178.611 175.900 0.062 0.000 1.123 82 Y CA 1.191 59.317 58.100 0.044 0.000 1.142 82 Y CB -0.739 37.745 38.460 0.040 0.000 1.006 82 Y HN 0.155 nan 8.280 nan 0.000 0.518 83 Q N 1.495 121.414 119.800 0.197 0.000 2.096 83 Q HA -0.238 4.098 4.340 -0.007 0.000 0.204 83 Q C 2.188 178.251 176.000 0.104 0.000 0.982 83 Q CA 2.263 58.156 55.803 0.150 0.000 0.850 83 Q CB -0.247 28.568 28.738 0.129 0.000 0.901 83 Q HN 0.438 nan 8.270 nan 0.000 0.422 84 K N -0.634 119.802 120.400 0.059 0.000 2.032 84 K HA -0.238 4.077 4.320 -0.007 0.000 0.209 84 K C 2.193 178.820 176.600 0.046 0.000 1.048 84 K CA 1.545 57.855 56.287 0.038 0.000 0.927 84 K CB -0.198 32.303 32.500 0.002 0.000 0.712 84 K HN 0.076 nan 8.250 nan 0.000 0.441 85 R N 0.740 121.266 120.500 0.043 0.000 2.081 85 R HA -0.017 4.319 4.340 -0.007 0.000 0.235 85 R C 1.957 178.311 176.300 0.090 0.000 1.131 85 R CA 1.803 57.934 56.100 0.053 0.000 0.960 85 R CB -0.885 29.448 30.300 0.055 0.000 0.856 85 R HN 0.323 nan 8.270 nan 0.000 0.436 86 A N 0.663 123.563 122.820 0.132 0.000 1.908 86 A HA -0.200 4.116 4.320 -0.007 0.000 0.218 86 A C 2.016 179.687 177.584 0.144 0.000 1.181 86 A CA 1.859 53.999 52.037 0.171 0.000 0.627 86 A CB -0.573 18.552 19.000 0.209 0.000 0.818 86 A HN 0.571 nan 8.150 nan 0.000 0.445 87 E N -0.178 120.089 120.200 0.112 0.000 2.077 87 E HA -0.196 4.149 4.350 -0.007 0.000 0.193 87 E C 1.516 178.161 176.600 0.074 0.000 0.989 87 E CA 1.206 57.662 56.400 0.093 0.000 0.800 87 E CB -0.232 29.517 29.700 0.083 0.000 0.746 87 E HN 0.542 nan 8.360 nan 0.000 0.452 88 D N 0.604 121.041 120.400 0.062 0.000 2.144 88 D HA -0.137 4.499 4.640 -0.007 0.000 0.199 88 D C 1.953 178.276 176.300 0.038 0.000 0.984 88 D CA 0.872 54.901 54.000 0.050 0.000 0.834 88 D CB -0.157 40.661 40.800 0.030 0.000 0.955 88 D HN 0.219 nan 8.370 nan 0.000 0.465 89 I N 0.281 120.862 120.570 0.017 0.000 2.252 89 I HA -0.211 3.955 4.170 -0.007 0.000 0.245 89 I C 2.413 178.459 176.117 -0.118 0.000 1.102 89 I CA 0.497 61.769 61.300 -0.046 0.000 1.385 89 I CB -0.208 37.766 38.000 -0.043 0.000 1.064 89 I HN -0.117 nan 8.210 nan 0.000 0.414 90 V N 0.930 120.778 119.914 -0.109 0.000 2.255 90 V HA -0.337 3.778 4.120 -0.007 0.000 0.247 90 V C 2.665 178.606 176.094 -0.255 0.000 1.051 90 V CA 2.166 64.333 62.300 -0.223 0.000 1.018 90 V CB -0.791 31.002 31.823 -0.049 0.000 0.641 90 V HN 0.410 nan 8.190 nan 0.000 0.445 91 R N -1.306 119.178 120.500 -0.028 0.000 2.091 91 R HA -0.243 4.092 4.340 -0.007 0.000 0.238 91 R C 2.346 178.663 176.300 0.028 0.000 1.136 91 R CA 2.226 58.369 56.100 0.071 0.000 0.959 91 R CB -0.478 29.879 30.300 0.095 0.000 0.856 91 R HN 0.612 nan 8.270 nan 0.000 0.437 92 Y N 0.331 120.558 120.300 -0.121 0.000 2.224 92 Y HA -0.267 4.276 4.550 -0.013 0.000 0.289 92 Y C 2.229 177.972 175.900 -0.261 0.000 1.146 92 Y CA 1.913 59.901 58.100 -0.187 0.000 1.182 92 Y CB -0.046 38.295 38.460 -0.198 0.000 0.983 92 Y HN 0.246 nan 8.280 nan 0.000 0.524 93 H N -1.862 117.144 119.070 -0.106 0.000 2.395 93 H HA -0.132 4.422 4.556 -0.004 0.000 0.299 93 H C 1.985 177.216 175.328 -0.161 0.000 1.070 93 H CA 1.659 57.638 56.048 -0.116 0.000 1.356 93 H CB -0.384 29.159 29.762 -0.365 0.000 1.401 93 H HN 0.333 nan 8.280 nan 0.000 0.524 94 F N 1.360 121.296 119.950 -0.024 0.000 2.171 94 F HA -0.149 4.372 4.527 -0.009 0.000 0.300 94 F C 2.766 178.469 175.800 -0.161 0.000 1.090 94 F CA 1.030 58.976 58.000 -0.089 0.000 1.293 94 F CB -0.604 38.357 39.000 -0.064 0.000 1.013 94 F HN 0.136 nan 8.300 nan 0.000 0.486 95 Q N 0.469 120.235 119.800 -0.057 0.000 2.123 95 Q HA -0.105 4.231 4.340 -0.007 0.000 0.199 95 Q C 1.191 176.982 176.000 -0.347 0.000 0.966 95 Q CA 2.003 57.685 55.803 -0.202 0.000 0.845 95 Q CB -0.306 28.259 28.738 -0.288 0.000 0.907 95 Q HN 0.469 nan 8.270 nan 0.000 0.439 96 N N -2.374 115.985 118.700 -0.568 0.000 2.317 96 N HA 0.103 4.838 4.740 -0.007 0.000 0.199 96 N C -0.521 174.571 175.510 -0.697 0.000 1.145 96 N CA 0.133 52.684 53.050 -0.832 0.000 0.882 96 N CB 0.701 38.299 38.487 -1.482 0.000 1.113 96 N HN 0.080 nan 8.380 nan 0.000 0.486 97 Y N 0.711 120.969 120.300 -0.070 0.000 2.715 97 Y HA 0.384 4.925 4.550 -0.015 0.000 0.255 97 Y C -0.422 175.279 175.900 -0.331 0.000 1.139 97 Y CA -0.731 57.369 58.100 0.001 0.000 1.151 97 Y CB 0.143 38.673 38.460 0.118 0.000 1.201 97 Y HN -0.057 nan 8.280 nan 0.000 0.556 98 Q N 2.365 122.063 119.800 -0.171 0.000 2.341 98 Q HA 0.228 4.564 4.340 -0.007 0.000 0.268 98 Q C -0.629 175.253 176.000 -0.197 0.000 1.013 98 Q CA -0.765 54.928 55.803 -0.183 0.000 0.798 98 Q CB 1.168 29.927 28.738 0.035 0.000 1.253 98 Q HN 0.389 nan 8.270 nan 0.000 0.457 99 D N 4.045 124.294 120.400 -0.251 0.000 2.371 99 D HA 0.099 4.734 4.640 -0.007 0.000 0.242 99 D C -1.743 174.577 176.300 0.033 0.000 1.218 99 D CA -1.491 52.490 54.000 -0.032 0.000 0.945 99 D CB 0.920 41.805 40.800 0.143 0.000 1.137 99 D HN 0.324 nan 8.370 nan 0.000 0.464 100 P HA -0.129 nan 4.420 nan 0.000 0.219 100 P C 1.320 178.640 177.300 0.033 0.000 1.146 100 P CA 1.730 64.851 63.100 0.034 0.000 0.808 100 P CB -0.055 31.668 31.700 0.038 0.000 0.779 101 S N -2.296 113.440 115.700 0.060 0.000 2.522 101 S HA 0.208 4.673 4.470 -0.007 0.000 0.227 101 S C 1.716 176.331 174.600 0.025 0.000 0.986 101 S CA 0.811 59.035 58.200 0.041 0.000 0.929 101 S CB -0.938 62.298 63.200 0.060 0.000 0.769 101 S HN 0.292 nan 8.310 nan 0.000 0.529 102 G N 0.501 109.327 108.800 0.043 0.000 2.238 102 G HA2 -0.177 3.778 3.960 -0.007 0.000 0.217 102 G HA3 -0.177 3.778 3.960 -0.007 0.000 0.217 102 G C -0.042 174.955 174.900 0.161 0.000 0.996 102 G CA -0.078 45.061 45.100 0.064 0.000 0.632 102 G HN 0.486 nan 8.290 nan 0.000 0.503 103 L N 1.383 122.682 121.223 0.126 0.000 2.439 103 L HA 0.532 4.867 4.340 -0.007 0.000 0.269 103 L C 1.046 178.032 176.870 0.193 0.000 1.179 103 L CA -0.468 54.484 54.840 0.188 0.000 0.828 103 L CB 0.771 42.805 42.059 -0.042 0.000 1.106 103 L HN 0.105 nan 8.230 nan 0.000 0.467 104 L N 1.753 123.054 121.223 0.129 0.000 2.375 104 L HA 0.246 4.582 4.340 -0.007 0.000 0.268 104 L C -0.784 176.148 176.870 0.102 0.000 1.058 104 L CA -0.735 53.939 54.840 -0.277 0.000 0.803 104 L CB 0.782 42.160 42.059 -1.135 0.000 1.212 104 L HN 0.363 nan 8.230 nan 0.000 0.451 105 Y N 1.835 122.263 120.300 0.212 0.000 2.570 105 Y HA 0.135 4.683 4.550 -0.004 0.000 0.336 105 Y C -0.138 175.964 175.900 0.337 0.000 1.284 105 Y CA -0.870 57.372 58.100 0.236 0.000 1.761 105 Y CB -0.588 37.908 38.460 0.061 0.000 1.724 105 Y HN 0.430 nan 8.280 nan 0.000 0.455 106 W N -0.475 121.043 121.300 0.363 0.000 2.871 106 W HA 0.796 5.452 4.660 -0.007 0.000 0.416 106 W C 0.136 176.719 176.519 0.106 0.000 1.108 106 W CA -1.459 56.006 57.345 0.200 0.000 1.179 106 W CB 0.371 29.909 29.460 0.130 0.000 1.479 106 W HN 0.673 nan 8.180 nan 0.000 0.598 107 G N -0.062 108.722 108.800 -0.026 0.000 2.548 107 G HA2 0.215 4.171 3.960 -0.007 0.000 0.208 107 G HA3 0.215 4.171 3.960 -0.007 0.000 0.208 107 G C 0.652 175.312 174.900 -0.401 0.000 1.308 107 G CA 0.549 45.441 45.100 -0.347 0.000 0.924 107 G HN 1.778 nan 8.290 nan 0.000 0.540 108 G N -1.744 106.703 108.800 -0.588 0.000 2.470 108 G HA2 0.146 4.102 3.960 -0.007 0.000 0.220 108 G HA3 0.146 4.102 3.960 -0.007 0.000 0.220 108 G C 0.986 175.279 174.900 -1.011 0.000 1.121 108 G CA 1.836 46.160 45.100 -1.293 0.000 0.766 108 G HN 0.868 nan 8.290 nan 0.000 0.553 109 H N -1.090 117.894 119.070 -0.144 0.000 3.230 109 H HA 0.293 4.844 4.556 -0.008 0.000 0.259 109 H C 0.099 175.464 175.328 0.061 0.000 1.195 109 H CA -0.188 55.845 56.048 -0.024 0.000 1.112 109 H CB 1.165 30.960 29.762 0.056 0.000 1.638 109 H HN 0.104 nan 8.280 nan 0.000 0.624 110 R N 0.843 121.459 120.500 0.193 0.000 2.651 110 R HA 0.407 4.742 4.340 -0.007 0.000 0.278 110 R C -0.842 175.619 176.300 0.270 0.000 1.010 110 R CA -0.688 55.523 56.100 0.186 0.000 0.896 110 R CB 2.103 32.585 30.300 0.303 0.000 1.211 110 R HN 0.098 nan 8.270 nan 0.000 0.456 111 F N -1.889 118.077 119.950 0.028 0.000 2.923 111 F HA 0.755 5.281 4.527 -0.002 0.000 0.323 111 F C -1.266 174.518 175.800 -0.027 0.000 1.189 111 F CA -1.234 56.785 58.000 0.032 0.000 0.930 111 F CB 1.002 39.992 39.000 -0.017 0.000 1.414 111 F HN 0.041 nan 8.300 nan 0.000 0.496 112 V N 1.221 121.219 119.914 0.140 0.000 2.459 112 V HA 0.303 4.418 4.120 -0.007 0.000 0.295 112 V C -1.121 175.062 176.094 0.149 0.000 1.029 112 V CA -0.504 61.730 62.300 -0.110 0.000 0.874 112 V CB 1.365 32.975 31.823 -0.356 0.000 0.985 112 V HN 0.746 nan 8.190 nan 0.000 0.438 113 D N 3.353 123.765 120.400 0.020 0.000 2.339 113 D HA 0.101 4.736 4.640 -0.007 0.000 0.256 113 D C 0.688 177.047 176.300 0.099 0.000 1.214 113 D CA -0.239 53.847 54.000 0.143 0.000 0.877 113 D CB 1.450 42.282 40.800 0.053 0.000 1.111 113 D HN 0.366 nan 8.370 nan 0.000 0.478 114 L N 4.811 126.104 121.223 0.117 0.000 2.265 114 L HA -0.088 4.247 4.340 -0.007 0.000 0.215 114 L C 1.945 178.872 176.870 0.095 0.000 1.117 114 L CA 1.564 56.484 54.840 0.133 0.000 0.782 114 L CB -0.173 42.010 42.059 0.207 0.000 0.914 114 L HN 0.405 nan 8.230 nan 0.000 0.441 115 K N -1.319 118.969 120.400 -0.186 0.000 2.031 115 K HA -0.053 4.263 4.320 -0.007 0.000 0.205 115 K C 1.763 178.367 176.600 0.006 0.000 1.049 115 K CA 1.793 57.853 56.287 -0.377 0.000 0.939 115 K CB -0.320 31.881 32.500 -0.498 0.000 0.717 115 K HN 0.521 nan 8.250 nan 0.000 0.438 116 T N -1.674 112.915 114.554 0.058 0.000 3.014 116 T HA 0.209 4.554 4.350 -0.007 0.000 0.250 116 T C 1.027 175.835 174.700 0.180 0.000 1.060 116 T CA -0.222 61.947 62.100 0.114 0.000 1.040 116 T CB -0.084 68.797 68.868 0.021 0.000 0.971 116 T HN 0.214 nan 8.240 nan 0.000 0.497 117 L N -0.310 121.014 121.223 0.169 0.000 4.429 117 L HA -0.159 4.176 4.340 -0.007 0.000 0.422 117 L C -0.513 176.473 176.870 0.194 0.000 1.149 117 L CA 0.214 55.166 54.840 0.187 0.000 0.972 117 L CB -1.734 40.435 42.059 0.185 0.000 2.059 117 L HN 0.389 nan 8.230 nan 0.000 0.870 118 Q N 0.778 120.616 119.800 0.063 0.000 2.235 118 Q HA 0.463 4.798 4.340 -0.007 0.000 0.250 118 Q C -1.998 173.920 176.000 -0.137 0.000 0.909 118 Q CA -2.069 53.731 55.803 -0.006 0.000 0.910 118 Q CB 0.780 29.472 28.738 -0.076 0.000 1.223 118 Q HN -0.020 nan 8.270 nan 0.000 0.432 119 P HA 0.067 nan 4.420 nan 0.000 0.269 119 P C -0.412 176.615 177.300 -0.454 0.000 1.209 119 P CA 0.107 62.985 63.100 -0.370 0.000 0.776 119 P CB 1.046 32.404 31.700 -0.570 0.000 0.876 120 E N 0.412 120.243 120.200 -0.615 0.000 2.299 120 E HA 0.614 4.959 4.350 -0.007 0.000 0.265 120 E C -0.119 176.182 176.600 -0.499 0.000 0.911 120 E CA -0.858 55.137 56.400 -0.675 0.000 0.789 120 E CB 2.517 31.584 29.700 -1.056 0.000 1.246 120 E HN 0.543 nan 8.360 nan 0.000 0.427 121 G N 2.132 110.781 108.800 -0.252 0.000 3.329 121 G HA2 0.291 4.246 3.960 -0.007 0.000 0.313 121 G HA3 0.291 4.246 3.960 -0.007 0.000 0.313 121 G C -1.984 173.003 174.900 0.146 0.000 1.611 121 G CA -1.058 44.012 45.100 -0.050 0.000 0.991 121 G HN 0.184 nan 8.290 nan 0.000 0.508 122 P HA -0.021 nan 4.420 nan 0.000 0.226 122 P C 0.752 178.176 177.300 0.206 0.000 1.153 122 P CA 0.616 63.812 63.100 0.158 0.000 0.777 122 P CB 0.707 32.113 31.700 -0.491 0.000 0.794 123 S N -0.026 115.783 115.700 0.181 0.000 2.520 123 S HA 0.248 4.714 4.470 -0.007 0.000 0.324 123 S C 1.040 175.681 174.600 0.067 0.000 1.069 123 S CA -0.475 57.818 58.200 0.155 0.000 1.121 123 S CB 0.860 64.169 63.200 0.183 0.000 0.971 123 S HN -0.249 nan 8.310 nan 0.000 0.463 124 E N 4.304 124.556 120.200 0.086 0.000 2.085 124 E HA -0.098 4.248 4.350 -0.007 0.000 0.194 124 E C 1.169 177.774 176.600 0.009 0.000 0.994 124 E CA 1.671 58.103 56.400 0.054 0.000 0.801 124 E CB 0.094 29.836 29.700 0.070 0.000 0.743 124 E HN 0.726 nan 8.360 nan 0.000 0.453 125 K N -0.009 120.386 120.400 -0.008 0.000 2.444 125 K HA 0.054 4.369 4.320 -0.007 0.000 0.193 125 K C -0.165 176.358 176.600 -0.129 0.000 1.024 125 K CA 0.352 56.615 56.287 -0.041 0.000 1.077 125 K CB 0.480 32.973 32.500 -0.011 0.000 0.833 125 K HN -0.014 nan 8.250 nan 0.000 0.517 126 E N 0.963 121.051 120.200 -0.188 0.000 3.832 126 E HA 0.134 4.479 4.350 -0.007 0.000 0.250 126 E C -0.632 175.842 176.600 -0.210 0.000 1.215 126 E CA 0.010 56.189 56.400 -0.369 0.000 1.179 126 E CB 0.680 29.876 29.700 -0.841 0.000 1.270 126 E HN 0.187 nan 8.360 nan 0.000 0.405 127 M N 1.753 121.329 119.600 -0.040 0.000 3.586 127 M HA 0.176 4.651 4.480 -0.007 0.000 0.225 127 M C 0.281 176.719 176.300 0.230 0.000 1.428 127 M CA -0.290 55.058 55.300 0.080 0.000 1.613 127 M CB -0.331 32.295 32.600 0.045 0.000 1.063 127 M HN 0.018 nan 8.290 nan 0.000 0.593 128 V N -3.562 116.519 119.914 0.279 0.000 3.167 128 V HA 0.544 4.659 4.120 -0.007 0.000 0.310 128 V C -0.638 175.746 176.094 0.482 0.000 1.207 128 V CA -1.039 61.466 62.300 0.343 0.000 1.059 128 V CB 2.132 34.037 31.823 0.137 0.000 1.079 128 V HN 0.516 nan 8.190 nan 0.000 0.446 129 H N 1.343 120.526 119.070 0.188 0.000 2.548 129 H HA 0.642 5.193 4.556 -0.009 0.000 0.331 129 H C -0.902 174.712 175.328 0.477 0.000 1.093 129 H CA 0.304 56.533 56.048 0.302 0.000 1.367 129 H CB 1.451 31.255 29.762 0.070 0.000 1.455 129 H HN 0.989 nan 8.280 nan 0.000 0.519 130 E N 5.748 125.916 120.200 -0.054 0.000 2.311 130 E HA 0.317 4.663 4.350 -0.007 0.000 0.281 130 E C -1.804 174.698 176.600 -0.165 0.000 0.905 130 E CA -0.613 55.865 56.400 0.129 0.000 0.778 130 E CB 1.523 31.447 29.700 0.373 0.000 1.240 130 E HN 0.554 nan 8.360 nan 0.000 0.410 131 L N 4.337 125.505 121.223 -0.093 0.000 2.381 131 L HA 0.535 4.870 4.340 -0.007 0.000 0.274 131 L C -0.676 176.202 176.870 0.012 0.000 0.988 131 L CA -0.773 53.987 54.840 -0.133 0.000 0.824 131 L CB 1.947 43.865 42.059 -0.235 0.000 1.263 131 L HN 0.434 nan 8.230 nan 0.000 0.410 132 K N 4.278 124.682 120.400 0.007 0.000 2.559 132 K HA 0.297 4.612 4.320 -0.007 0.000 0.249 132 K C -0.456 176.020 176.600 -0.207 0.000 0.958 132 K CA -0.481 55.768 56.287 -0.064 0.000 0.901 132 K CB 0.747 33.204 32.500 -0.071 0.000 1.124 132 K HN 0.611 nan 8.250 nan 0.000 0.437 133 N N 2.342 120.848 118.700 -0.323 0.000 2.727 133 N HA -0.245 4.491 4.740 -0.007 0.000 0.249 133 N C 0.258 175.402 175.510 -0.611 0.000 1.048 133 N CA 1.084 53.779 53.050 -0.591 0.000 0.714 133 N CB -1.138 37.086 38.487 -0.439 0.000 0.959 133 N HN 0.719 nan 8.380 nan 0.000 0.544 134 A N -0.524 122.005 122.820 -0.486 0.000 1.911 134 A HA 0.054 4.370 4.320 -0.007 0.000 0.212 134 A C 0.278 177.706 177.584 -0.260 0.000 1.189 134 A CA 0.651 52.481 52.037 -0.344 0.000 0.639 134 A CB -0.244 18.551 19.000 -0.342 0.000 0.839 134 A HN 0.360 nan 8.150 nan 0.000 0.449 135 Y N -1.416 118.798 120.300 -0.143 0.000 2.982 135 Y HA -0.117 4.429 4.550 -0.007 0.000 0.192 135 Y C -2.338 173.485 175.900 -0.129 0.000 1.397 135 Y CA -0.240 57.758 58.100 -0.171 0.000 0.844 135 Y CB -2.865 35.317 38.460 -0.464 0.000 1.290 135 Y HN 0.252 nan 8.280 nan 0.000 0.408 136 P HA -0.040 nan 4.420 nan 0.000 0.271 136 P C 0.178 177.365 177.300 -0.188 0.000 1.233 136 P CA -0.144 62.751 63.100 -0.342 0.000 0.789 136 P CB 0.445 31.762 31.700 -0.638 0.000 0.951 137 Y N 2.128 122.287 120.300 -0.235 0.000 2.724 137 Y HA 0.115 4.660 4.550 -0.008 0.000 0.354 137 Y C 0.556 176.472 175.900 0.028 0.000 1.270 137 Y CA -0.616 57.466 58.100 -0.030 0.000 1.902 137 Y CB -1.501 36.952 38.460 -0.012 0.000 1.981 137 Y HN 0.317 nan 8.280 nan 0.000 0.428 138 Y N -0.221 120.272 120.300 0.323 0.000 2.256 138 Y HA -0.261 4.284 4.550 -0.008 0.000 0.288 138 Y C 2.098 178.053 175.900 0.091 0.000 1.155 138 Y CA 1.503 59.703 58.100 0.167 0.000 1.203 138 Y CB -0.215 38.382 38.460 0.228 0.000 0.980 138 Y HN 0.337 nan 8.280 nan 0.000 0.530 139 D N -0.083 120.449 120.400 0.220 0.000 2.123 139 D HA -0.176 4.459 4.640 -0.007 0.000 0.196 139 D C 2.241 178.465 176.300 -0.128 0.000 0.992 139 D CA 1.261 55.332 54.000 0.119 0.000 0.833 139 D CB -0.449 40.486 40.800 0.225 0.000 0.954 139 D HN 0.300 nan 8.370 nan 0.000 0.455 140 L N 0.498 121.364 121.223 -0.595 0.000 2.017 140 L HA -0.124 4.211 4.340 -0.007 0.000 0.208 140 L C 2.361 179.189 176.870 -0.069 0.000 1.073 140 L CA 1.486 56.081 54.840 -0.407 0.000 0.745 140 L CB -0.515 41.200 42.059 -0.574 0.000 0.894 140 L HN -0.053 nan 8.230 nan 0.000 0.432 141 M N -1.541 118.048 119.600 -0.018 0.000 2.082 141 M HA -0.256 4.219 4.480 -0.007 0.000 0.258 141 M C 2.222 178.587 176.300 0.109 0.000 1.069 141 M CA 1.992 57.363 55.300 0.118 0.000 1.102 141 M CB -0.635 32.063 32.600 0.164 0.000 1.336 141 M HN 0.186 nan 8.290 nan 0.000 0.404 142 F N 0.695 120.661 119.950 0.026 0.000 2.161 142 F HA -0.218 4.306 4.527 -0.006 0.000 0.300 142 F C 2.992 178.807 175.800 0.025 0.000 1.089 142 F CA 1.817 59.786 58.000 -0.052 0.000 1.282 142 F CB -0.890 37.886 39.000 -0.373 0.000 1.010 142 F HN 0.272 nan 8.300 nan 0.000 0.485 143 S N -1.075 114.752 115.700 0.211 0.000 2.481 143 S HA -0.062 4.403 4.470 -0.007 0.000 0.231 143 S C 1.845 176.526 174.600 0.135 0.000 0.996 143 S CA 1.095 59.391 58.200 0.160 0.000 0.942 143 S CB -0.753 62.518 63.200 0.118 0.000 0.768 143 S HN 0.127 nan 8.310 nan 0.000 0.520 144 V N 1.006 121.011 119.914 0.152 0.000 2.492 144 V HA 0.215 4.331 4.120 -0.007 0.000 0.241 144 V C 0.446 176.637 176.094 0.161 0.000 1.041 144 V CA 1.231 63.628 62.300 0.163 0.000 1.057 144 V CB -0.272 31.672 31.823 0.201 0.000 0.711 144 V HN 0.538 nan 8.190 nan 0.000 0.468 145 D N -1.110 119.386 120.400 0.161 0.000 2.318 145 D HA 0.139 4.774 4.640 -0.007 0.000 0.233 145 D C 0.922 177.171 176.300 -0.086 0.000 1.348 145 D CA 0.653 54.662 54.000 0.014 0.000 0.983 145 D CB 1.444 42.208 40.800 -0.060 0.000 1.416 145 D HN 0.187 nan 8.370 nan 0.000 0.558 146 S N 2.212 117.939 115.700 0.044 0.000 2.368 146 S HA -0.184 4.281 4.470 -0.007 0.000 0.224 146 S C 1.540 176.159 174.600 0.032 0.000 1.029 146 S CA 1.301 59.608 58.200 0.178 0.000 0.988 146 S CB -0.004 63.376 63.200 0.300 0.000 0.838 146 S HN 0.420 nan 8.310 nan 0.000 0.462 147 D N 2.453 122.829 120.400 -0.041 0.000 2.104 147 D HA -0.060 4.576 4.640 -0.007 0.000 0.194 147 D C 2.060 178.237 176.300 -0.206 0.000 0.994 147 D CA 1.747 55.698 54.000 -0.081 0.000 0.830 147 D CB -0.629 40.121 40.800 -0.082 0.000 0.959 147 D HN 0.473 nan 8.370 nan 0.000 0.452 148 A N -0.722 121.840 122.820 -0.429 0.000 1.898 148 A HA -0.100 4.216 4.320 -0.007 0.000 0.216 148 A C 2.367 179.540 177.584 -0.684 0.000 1.181 148 A CA 2.156 53.755 52.037 -0.729 0.000 0.620 148 A CB -0.995 17.135 19.000 -1.450 0.000 0.819 148 A HN 0.336 nan 8.150 nan 0.000 0.442 149 T N 0.640 114.793 114.554 -0.668 0.000 2.684 149 T HA -0.103 4.242 4.350 -0.007 0.000 0.267 149 T C 2.196 176.773 174.700 -0.205 0.000 1.036 149 T CA 1.776 63.643 62.100 -0.389 0.000 1.148 149 T CB -0.500 67.831 68.868 -0.896 0.000 0.863 149 T HN 0.593 nan 8.240 nan 0.000 0.436 150 A N 1.569 124.315 122.820 -0.123 0.000 1.898 150 A HA -0.079 4.236 4.320 -0.007 0.000 0.216 150 A C 2.398 180.017 177.584 0.059 0.000 1.181 150 A CA 1.303 53.397 52.037 0.095 0.000 0.620 150 A CB -0.498 18.612 19.000 0.183 0.000 0.819 150 A HN 0.384 nan 8.150 nan 0.000 0.442 151 R N -1.954 118.543 120.500 -0.006 0.000 2.096 151 R HA -0.118 4.217 4.340 -0.007 0.000 0.235 151 R C 1.965 178.288 176.300 0.038 0.000 1.127 151 R CA 1.525 57.621 56.100 -0.007 0.000 0.968 151 R CB -0.458 29.814 30.300 -0.047 0.000 0.861 151 R HN 0.626 nan 8.270 nan 0.000 0.440 152 F N 1.467 121.412 119.950 -0.009 0.000 2.075 152 F HA -0.168 4.354 4.527 -0.008 0.000 0.297 152 F C 1.915 177.836 175.800 0.201 0.000 1.113 152 F CA 1.434 59.482 58.000 0.080 0.000 1.218 152 F CB -0.279 38.801 39.000 0.134 0.000 0.984 152 F HN -0.134 nan 8.300 nan 0.000 0.472 153 I N 0.258 120.837 120.570 0.016 0.000 2.226 153 I HA -0.277 3.889 4.170 -0.007 0.000 0.245 153 I C 2.552 178.763 176.117 0.158 0.000 1.100 153 I CA 1.331 62.691 61.300 0.100 0.000 1.374 153 I CB -0.505 37.621 38.000 0.210 0.000 1.057 153 I HN 0.107 nan 8.210 nan 0.000 0.413 154 R N 0.641 121.183 120.500 0.071 0.000 2.092 154 R HA -0.085 4.251 4.340 -0.007 0.000 0.231 154 R C 2.430 178.711 176.300 -0.032 0.000 1.119 154 R CA 1.404 57.481 56.100 -0.039 0.000 0.970 154 R CB -0.714 29.517 30.300 -0.115 0.000 0.864 154 R HN 0.437 nan 8.270 nan 0.000 0.440 155 G N 0.917 109.685 108.800 -0.054 0.000 2.422 155 G HA2 -0.282 3.673 3.960 -0.007 0.000 0.218 155 G HA3 -0.282 3.673 3.960 -0.007 0.000 0.218 155 G C 1.165 176.067 174.900 0.003 0.000 1.146 155 G CA 0.237 45.306 45.100 -0.051 0.000 0.769 155 G HN 0.213 nan 8.290 nan 0.000 0.547 156 F N 0.578 120.349 119.950 -0.297 0.000 2.075 156 F HA 0.039 4.563 4.527 -0.006 0.000 0.297 156 F C 2.214 178.040 175.800 0.044 0.000 1.113 156 F CA 0.518 58.369 58.000 -0.250 0.000 1.218 156 F CB -0.766 37.941 39.000 -0.490 0.000 0.984 156 F HN 0.217 nan 8.300 nan 0.000 0.472 157 W N 1.361 122.572 121.300 -0.148 0.000 2.358 157 W HA -0.172 4.483 4.660 -0.008 0.000 0.303 157 W C 2.696 179.202 176.519 -0.021 0.000 1.208 157 W CA 1.835 59.062 57.345 -0.197 0.000 1.274 157 W CB -1.159 28.250 29.460 -0.084 0.000 1.138 157 W HN 0.132 nan 8.180 nan 0.000 0.515 158 N N 0.264 119.123 118.700 0.266 0.000 2.149 158 N HA -0.197 4.538 4.740 -0.007 0.000 0.188 158 N C 1.637 177.258 175.510 0.185 0.000 1.019 158 N CA 1.833 55.026 53.050 0.239 0.000 0.857 158 N CB -0.160 38.372 38.487 0.075 0.000 0.997 158 N HN 0.154 nan 8.380 nan 0.000 0.426 159 A N -0.308 122.601 122.820 0.149 0.000 1.975 159 A HA -0.025 4.291 4.320 -0.007 0.000 0.215 159 A C 1.686 179.299 177.584 0.049 0.000 1.170 159 A CA 0.671 52.763 52.037 0.091 0.000 0.656 159 A CB -0.388 18.648 19.000 0.059 0.000 0.821 159 A HN 0.435 nan 8.150 nan 0.000 0.449 160 H N -1.308 117.758 119.070 -0.007 0.000 2.595 160 H HA 0.205 4.756 4.556 -0.008 0.000 0.265 160 H C -0.317 174.848 175.328 -0.272 0.000 0.953 160 H CA 0.320 56.299 56.048 -0.115 0.000 1.197 160 H CB 0.512 30.122 29.762 -0.252 0.000 1.438 160 H HN 0.178 nan 8.280 nan 0.000 0.531 161 V N 2.780 122.573 119.914 -0.203 0.000 2.368 161 V HA -0.045 4.071 4.120 -0.007 0.000 0.266 161 V C 0.628 176.696 176.094 -0.042 0.000 1.045 161 V CA -0.145 61.914 62.300 -0.402 0.000 0.899 161 V CB 0.458 31.609 31.823 -1.120 0.000 1.006 161 V HN 0.263 nan 8.190 nan 0.000 0.470 162 Y N 1.289 121.489 120.300 -0.167 0.000 2.286 162 Y HA 0.127 4.673 4.550 -0.008 0.000 0.293 162 Y C 1.221 177.132 175.900 0.018 0.000 1.124 162 Y CA 0.471 58.539 58.100 -0.054 0.000 1.178 162 Y CB 0.237 38.667 38.460 -0.048 0.000 1.010 162 Y HN 0.589 nan 8.280 nan 0.000 0.536 163 D N -1.956 118.551 120.400 0.177 0.000 2.478 163 D HA 0.089 4.724 4.640 -0.007 0.000 0.240 163 D C -0.237 176.199 176.300 0.226 0.000 1.364 163 D CA -0.504 53.627 54.000 0.218 0.000 0.987 163 D CB 0.096 41.020 40.800 0.207 0.000 1.328 163 D HN -0.050 nan 8.370 nan 0.000 0.584 164 W N 2.656 124.059 121.300 0.172 0.000 2.467 164 W HA 0.104 4.759 4.660 -0.008 0.000 0.275 164 W C 2.394 179.195 176.519 0.469 0.000 1.239 164 W CA 0.133 57.617 57.345 0.230 0.000 1.266 164 W CB -0.044 29.433 29.460 0.028 0.000 1.112 164 W HN 0.407 nan 8.180 nan 0.000 0.576 165 R N 1.285 122.089 120.500 0.507 0.000 2.096 165 R HA -0.150 4.185 4.340 -0.007 0.000 0.235 165 R C 1.665 178.077 176.300 0.188 0.000 1.127 165 R CA 2.072 58.372 56.100 0.334 0.000 0.968 165 R CB -0.468 29.926 30.300 0.157 0.000 0.861 165 R HN 0.412 nan 8.270 nan 0.000 0.440 166 I N -3.301 117.405 120.570 0.226 0.000 4.154 166 I HA 0.211 4.376 4.170 -0.007 0.000 0.334 166 I C 0.088 176.466 176.117 0.435 0.000 1.371 166 I CA -0.353 60.993 61.300 0.078 0.000 1.110 166 I CB 0.555 38.491 38.000 -0.106 0.000 1.085 166 I HN -0.009 nan 8.210 nan 0.000 0.398 167 L N 2.350 123.891 121.223 0.529 0.000 3.634 167 L HA -0.210 4.125 4.340 -0.007 0.000 0.423 167 L C 0.397 177.502 176.870 0.392 0.000 1.253 167 L CA 0.579 55.686 54.840 0.446 0.000 0.885 167 L CB -1.141 41.205 42.059 0.480 0.000 1.789 167 L HN 0.628 nan 8.230 nan 0.000 0.904 168 E N 1.297 121.657 120.200 0.266 0.000 2.265 168 E HA 0.261 4.607 4.350 -0.007 0.000 0.272 168 E C 0.458 176.971 176.600 -0.145 0.000 1.067 168 E CA 0.462 56.912 56.400 0.084 0.000 0.900 168 E CB 0.655 30.441 29.700 0.144 0.000 1.017 168 E HN 0.287 nan 8.360 nan 0.000 0.431 169 T N 1.007 115.371 114.554 -0.316 0.000 2.924 169 T HA 0.566 4.912 4.350 -0.007 0.000 0.291 169 T C -0.348 173.957 174.700 -0.658 0.000 1.045 169 T CA -0.933 60.892 62.100 -0.457 0.000 1.015 169 T CB 1.818 70.487 68.868 -0.332 0.000 1.103 169 T HN 0.260 nan 8.240 nan 0.000 0.496 170 S N -0.530 114.760 115.700 -0.683 0.000 2.570 170 S HA 0.404 4.870 4.470 -0.007 0.000 0.286 170 S C 1.121 175.574 174.600 -0.244 0.000 1.099 170 S CA -0.945 56.872 58.200 -0.639 0.000 0.913 170 S CB 1.576 64.192 63.200 -0.973 0.000 1.085 170 S HN 0.972 nan 8.310 nan 0.000 0.480 171 R N 1.748 122.073 120.500 -0.291 0.000 2.235 171 R HA 0.085 4.421 4.340 -0.007 0.000 0.213 171 R C -0.271 176.076 176.300 0.078 0.000 1.059 171 R CA 0.733 56.766 56.100 -0.112 0.000 0.997 171 R CB -0.604 29.559 30.300 -0.229 0.000 0.884 171 R HN 0.688 nan 8.270 nan 0.000 0.462 172 H N -0.365 118.784 119.070 0.130 0.000 2.457 172 H HA 0.552 5.104 4.556 -0.007 0.000 0.335 172 H C -0.436 174.713 175.328 -0.299 0.000 1.115 172 H CA -0.623 55.466 56.048 0.069 0.000 1.219 172 H CB 2.057 31.872 29.762 0.088 0.000 1.471 172 H HN 0.292 nan 8.280 nan 0.000 0.491 173 G N 2.232 110.859 108.800 -0.288 0.000 2.643 173 G HA2 0.204 4.160 3.960 -0.007 0.000 0.305 173 G HA3 0.204 4.160 3.960 -0.007 0.000 0.305 173 G C -0.749 174.085 174.900 -0.110 0.000 1.387 173 G CA -0.730 44.099 45.100 -0.451 0.000 0.982 173 G HN 0.495 nan 8.290 nan 0.000 0.501 174 E N 1.119 121.284 120.200 -0.060 0.000 2.354 174 E HA 0.140 4.486 4.350 -0.007 0.000 0.269 174 E C -0.359 176.211 176.600 -0.049 0.000 1.036 174 E CA -0.026 56.373 56.400 -0.001 0.000 0.876 174 E CB 1.153 30.869 29.700 0.028 0.000 1.009 174 E HN 0.485 nan 8.360 nan 0.000 0.416 175 Y N 0.048 120.440 120.300 0.153 0.000 2.426 175 Y HA 0.194 4.743 4.550 -0.001 0.000 0.344 175 Y C 1.814 177.775 175.900 0.101 0.000 1.256 175 Y CA 1.286 59.480 58.100 0.156 0.000 1.451 175 Y CB 0.558 39.151 38.460 0.221 0.000 1.342 175 Y HN 0.776 nan 8.280 nan 0.000 0.600 176 G N 1.094 110.046 108.800 0.252 0.000 2.160 176 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.251 176 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.251 176 G C -0.262 174.688 174.900 0.084 0.000 1.008 176 G CA -0.242 44.949 45.100 0.151 0.000 0.724 176 G HN 0.495 nan 8.290 nan 0.000 0.514 177 K N 1.026 121.464 120.400 0.064 0.000 2.258 177 K HA 0.426 4.742 4.320 -0.007 0.000 0.284 177 K C -2.164 174.447 176.600 0.019 0.000 1.051 177 K CA -1.657 54.649 56.287 0.032 0.000 0.923 177 K CB 1.020 33.535 32.500 0.025 0.000 1.046 177 K HN 0.063 nan 8.250 nan 0.000 0.474 178 P HA -0.049 nan 4.420 nan 0.000 0.267 178 P C -0.485 176.800 177.300 -0.024 0.000 1.200 178 P CA -0.418 62.677 63.100 -0.009 0.000 0.772 178 P CB 0.402 32.094 31.700 -0.014 0.000 0.855 179 M N 2.461 122.034 119.600 -0.045 0.000 2.246 179 M HA 0.344 4.820 4.480 -0.007 0.000 0.350 179 M C 0.561 176.799 176.300 -0.104 0.000 1.406 179 M CA 0.421 55.673 55.300 -0.081 0.000 1.089 179 M CB -0.439 32.101 32.600 -0.100 0.000 1.782 179 M HN 0.484 nan 8.290 nan 0.000 0.457 180 G N 3.056 111.776 108.800 -0.134 0.000 2.641 180 G HA2 0.575 4.531 3.960 -0.007 0.000 0.239 180 G HA3 0.575 4.531 3.960 -0.007 0.000 0.239 180 G C 0.409 175.131 174.900 -0.296 0.000 1.402 180 G CA -0.159 44.837 45.100 -0.174 0.000 1.046 180 G HN 0.989 nan 8.290 nan 0.000 0.565 181 A N -1.796 120.804 122.820 -0.367 0.000 2.121 181 A HA 0.262 4.577 4.320 -0.007 0.000 0.218 181 A C 1.761 178.949 177.584 -0.661 0.000 1.154 181 A CA 1.416 53.206 52.037 -0.412 0.000 0.679 181 A CB -0.694 18.107 19.000 -0.331 0.000 0.795 181 A HN 1.297 nan 8.150 nan 0.000 0.458 182 L N -3.397 117.190 121.223 -1.060 0.000 5.704 182 L HA -0.353 3.982 4.340 -0.007 0.000 0.053 182 L C 1.459 177.421 176.870 -1.513 0.000 2.571 182 L CA 2.797 56.702 54.840 -1.558 0.000 1.641 182 L CB -1.272 40.084 42.059 -1.173 0.000 2.792 182 L HN 0.597 nan 8.230 nan 0.000 0.961 183 W N -0.329 120.545 121.300 -0.711 0.000 2.525 183 W HA 0.021 4.677 4.660 -0.007 0.000 0.259 183 W C 2.124 178.646 176.519 0.005 0.000 1.253 183 W CA 0.662 57.780 57.345 -0.377 0.000 1.262 183 W CB -0.228 29.196 29.460 -0.059 0.000 1.122 183 W HN 0.434 nan 8.180 nan 0.000 0.607 184 E N 0.480 120.684 120.200 0.006 0.000 2.481 184 E HA -0.017 4.329 4.350 -0.007 0.000 0.195 184 E C 0.682 177.322 176.600 0.066 0.000 1.047 184 E CA 0.098 56.537 56.400 0.065 0.000 0.867 184 E CB 0.030 29.718 29.700 -0.020 0.000 0.858 184 E HN -0.006 nan 8.360 nan 0.000 0.513 185 S N 1.729 117.400 115.700 -0.048 0.000 2.558 185 S HA 0.011 4.476 4.470 -0.007 0.000 0.288 185 S C 0.257 175.094 174.600 0.395 0.000 1.318 185 S CA 0.280 58.514 58.200 0.056 0.000 1.056 185 S CB 0.632 63.728 63.200 -0.173 0.000 0.853 185 S HN 0.104 nan 8.310 nan 0.000 0.505 186 K N 1.466 122.044 120.400 0.297 0.000 2.298 186 K HA 0.278 4.593 4.320 -0.007 0.000 0.280 186 K C -0.678 176.196 176.600 0.457 0.000 1.032 186 K CA -0.043 56.427 56.287 0.305 0.000 0.958 186 K CB 0.468 33.066 32.500 0.164 0.000 0.978 186 K HN 0.481 nan 8.250 nan 0.000 0.472 187 F N 1.992 122.073 119.950 0.217 0.000 2.495 187 F HA 0.264 4.786 4.527 -0.007 0.000 0.327 187 F C -0.820 175.008 175.800 0.046 0.000 1.103 187 F CA -0.749 57.355 58.000 0.172 0.000 0.949 187 F CB 1.550 40.537 39.000 -0.021 0.000 1.142 187 F HN 0.460 nan 8.300 nan 0.000 0.457 188 E N 4.005 123.689 120.200 -0.860 0.000 2.279 188 E HA 0.144 4.489 4.350 -0.007 0.000 0.252 188 E C -1.387 174.539 176.600 -1.123 0.000 0.894 188 E CA -1.019 54.933 56.400 -0.747 0.000 0.785 188 E CB 1.635 31.118 29.700 -0.362 0.000 1.237 188 E HN 0.467 nan 8.360 nan 0.000 0.418 189 Q N 3.047 122.263 119.800 -0.972 0.000 2.269 189 Q HA -0.065 4.270 4.340 -0.007 0.000 0.300 189 Q C -0.639 175.107 176.000 -0.423 0.000 1.070 189 Q CA 0.750 56.202 55.803 -0.585 0.000 0.957 189 Q CB 0.418 29.065 28.738 -0.153 0.000 1.131 189 Q HN 0.292 nan 8.270 nan 0.000 0.377 190 Q N 4.564 124.096 119.800 -0.447 0.000 2.215 190 Q HA 0.536 4.871 4.340 -0.007 0.000 0.256 190 Q C -2.116 173.779 176.000 -0.176 0.000 0.972 190 Q CA -2.094 53.435 55.803 -0.457 0.000 0.889 190 Q CB 0.645 28.715 28.738 -1.112 0.000 1.281 190 Q HN 0.561 nan 8.270 nan 0.000 0.456 191 P HA 0.208 nan 4.420 nan 0.000 0.272 191 P C -2.436 174.981 177.300 0.194 0.000 1.230 191 P CA -1.196 61.935 63.100 0.052 0.000 0.788 191 P CB -0.460 31.276 31.700 0.059 0.000 0.949 192 P HA 0.021 nan 4.420 nan 0.000 0.265 192 P C -0.438 176.951 177.300 0.148 0.000 1.187 192 P CA 0.374 63.483 63.100 0.015 0.000 0.766 192 P CB -0.242 31.438 31.700 -0.033 0.000 0.820 193 F N -1.069 118.936 119.950 0.091 0.000 3.080 193 F HA -0.215 4.308 4.527 -0.008 0.000 0.292 193 F C 0.603 176.393 175.800 -0.017 0.000 0.891 193 F CA 0.209 58.179 58.000 -0.050 0.000 1.086 193 F CB -2.863 36.130 39.000 -0.012 0.000 1.095 193 F HN 0.165 nan 8.300 nan 0.000 0.633 194 F N -0.316 119.702 119.950 0.113 0.000 2.545 194 F HA 0.550 5.073 4.527 -0.008 0.000 0.348 194 F C 0.632 176.469 175.800 0.061 0.000 1.163 194 F CA -0.960 57.086 58.000 0.076 0.000 1.331 194 F CB 0.375 39.404 39.000 0.048 0.000 1.138 194 F HN 0.181 nan 8.300 nan 0.000 0.602 195 A N 2.565 125.483 122.820 0.162 0.000 2.320 195 A HA 0.637 4.953 4.320 -0.007 0.000 0.287 195 A C 0.095 177.721 177.584 0.069 0.000 1.181 195 A CA 0.243 52.314 52.037 0.056 0.000 0.831 195 A CB -0.140 18.903 19.000 0.071 0.000 1.102 195 A HN 1.088 nan 8.150 nan 0.000 0.513 196 T N -0.680 113.860 114.554 -0.025 0.000 2.841 196 T HA 0.441 4.787 4.350 -0.007 0.000 0.296 196 T C 0.705 175.386 174.700 -0.032 0.000 1.166 196 T CA -0.531 61.568 62.100 -0.001 0.000 1.007 196 T CB 1.580 70.422 68.868 -0.043 0.000 1.253 196 T HN 0.516 nan 8.240 nan 0.000 0.511 197 K N 0.775 121.185 120.400 0.016 0.000 2.021 197 K HA 0.192 4.507 4.320 -0.007 0.000 0.205 197 K C 1.275 177.853 176.600 -0.038 0.000 1.047 197 K CA 0.783 57.083 56.287 0.021 0.000 0.943 197 K CB -0.898 31.661 32.500 0.098 0.000 0.725 197 K HN 0.831 nan 8.250 nan 0.000 0.439 198 G N 1.656 110.422 108.800 -0.056 0.000 2.380 198 G HA2 0.203 4.158 3.960 -0.007 0.000 0.242 198 G HA3 0.203 4.158 3.960 -0.007 0.000 0.242 198 G C -0.637 174.005 174.900 -0.430 0.000 1.298 198 G CA -0.283 44.608 45.100 -0.348 0.000 0.878 198 G HN 0.246 nan 8.290 nan 0.000 0.542 199 L N 2.569 123.451 121.223 -0.568 0.000 2.259 199 L HA 0.200 4.535 4.340 -0.007 0.000 0.288 199 L C 1.167 177.536 176.870 -0.834 0.000 1.051 199 L CA -0.543 53.838 54.840 -0.765 0.000 0.824 199 L CB 1.526 42.892 42.059 -1.156 0.000 1.206 199 L HN 0.648 nan 8.230 nan 0.000 0.429 200 S N 2.000 117.308 115.700 -0.654 0.000 3.033 200 S HA 0.185 4.650 4.470 -0.007 0.000 0.258 200 S C 0.315 174.782 174.600 -0.223 0.000 1.207 200 S CA -0.645 57.205 58.200 -0.583 0.000 1.248 200 S CB -0.868 61.598 63.200 -1.223 0.000 0.932 200 S HN 0.233 nan 8.310 nan 0.000 0.472 201 F N 1.301 121.103 119.950 -0.247 0.000 2.629 201 F HA 0.097 4.619 4.527 -0.008 0.000 0.377 201 F C 1.288 176.843 175.800 -0.409 0.000 1.101 201 F CA -1.395 56.399 58.000 -0.343 0.000 1.301 201 F CB 0.007 38.914 39.000 -0.155 0.000 1.062 201 F HN 0.232 nan 8.300 nan 0.000 0.583 202 L N 3.791 124.637 121.223 -0.629 0.000 2.275 202 L HA -0.188 4.147 4.340 -0.007 0.000 0.215 202 L C 2.015 178.643 176.870 -0.402 0.000 1.119 202 L CA 1.418 55.874 54.840 -0.639 0.000 0.790 202 L CB -0.976 40.556 42.059 -0.879 0.000 0.919 202 L HN 0.701 nan 8.230 nan 0.000 0.443 203 N N 0.424 118.951 118.700 -0.288 0.000 2.084 203 N HA -0.181 4.554 4.740 -0.007 0.000 0.190 203 N C 1.727 177.171 175.510 -0.111 0.000 1.030 203 N CA 1.927 54.888 53.050 -0.148 0.000 0.849 203 N CB -1.052 37.394 38.487 -0.067 0.000 1.012 203 N HN 0.336 nan 8.380 nan 0.000 0.423 204 A N 0.259 123.054 122.820 -0.042 0.000 1.929 204 A HA 0.226 4.542 4.320 -0.007 0.000 0.216 204 A C 2.418 179.968 177.584 -0.058 0.000 1.176 204 A CA 1.405 53.432 52.037 -0.016 0.000 0.628 204 A CB -1.354 17.646 19.000 0.001 0.000 0.816 204 A HN 0.454 nan 8.150 nan 0.000 0.444 205 G N 0.390 109.143 108.800 -0.080 0.000 2.442 205 G HA2 -0.320 3.635 3.960 -0.007 0.000 0.219 205 G HA3 -0.320 3.635 3.960 -0.007 0.000 0.219 205 G C 1.411 176.289 174.900 -0.037 0.000 1.141 205 G CA 1.175 46.245 45.100 -0.049 0.000 0.763 205 G HN 0.503 nan 8.290 nan 0.000 0.554 206 N N 1.261 119.921 118.700 -0.067 0.000 2.060 206 N HA -0.108 4.628 4.740 -0.007 0.000 0.195 206 N C 1.770 177.479 175.510 0.332 0.000 1.028 206 N CA 1.423 54.528 53.050 0.092 0.000 0.861 206 N CB -0.372 38.115 38.487 -0.001 0.000 1.029 206 N HN 0.282 nan 8.380 nan 0.000 0.428 207 D N 0.421 120.982 120.400 0.267 0.000 2.178 207 D HA -0.035 4.601 4.640 -0.007 0.000 0.202 207 D C 2.154 178.799 176.300 0.575 0.000 0.974 207 D CA 0.330 54.646 54.000 0.526 0.000 0.841 207 D CB 0.067 41.153 40.800 0.477 0.000 0.953 207 D HN 0.247 nan 8.370 nan 0.000 0.478 208 L N 0.509 121.807 121.223 0.124 0.000 2.005 208 L HA -0.134 4.201 4.340 -0.007 0.000 0.207 208 L C 2.572 179.686 176.870 0.407 0.000 1.072 208 L CA 0.778 55.479 54.840 -0.232 0.000 0.744 208 L CB -0.315 41.139 42.059 -1.008 0.000 0.895 208 L HN -0.023 nan 8.230 nan 0.000 0.433 209 I N -1.411 119.375 120.570 0.360 0.000 2.163 209 I HA -0.357 3.809 4.170 -0.007 0.000 0.243 209 I C 2.574 178.962 176.117 0.452 0.000 1.085 209 I CA 1.518 63.080 61.300 0.437 0.000 1.347 209 I CB -0.427 37.752 38.000 0.297 0.000 1.044 209 I HN 0.189 nan 8.210 nan 0.000 0.408 210 Y N 1.952 122.461 120.300 0.349 0.000 2.145 210 Y HA -0.317 4.228 4.550 -0.008 0.000 0.286 210 Y C 2.896 179.034 175.900 0.396 0.000 1.145 210 Y CA 1.660 59.956 58.100 0.327 0.000 1.148 210 Y CB -0.579 38.097 38.460 0.359 0.000 0.981 210 Y HN 0.280 nan 8.280 nan 0.000 0.507 211 S N 0.198 116.176 115.700 0.463 0.000 2.368 211 S HA -0.162 4.304 4.470 -0.007 0.000 0.224 211 S C 2.278 176.979 174.600 0.168 0.000 1.029 211 S CA 1.010 59.311 58.200 0.168 0.000 0.988 211 S CB -1.214 62.280 63.200 0.489 0.000 0.838 211 S HN 0.496 nan 8.310 nan 0.000 0.462 212 A N 2.412 125.456 122.820 0.374 0.000 1.933 212 A HA -0.035 4.280 4.320 -0.007 0.000 0.218 212 A C 2.553 180.150 177.584 0.022 0.000 1.175 212 A CA 2.108 54.201 52.037 0.094 0.000 0.628 212 A CB -1.322 17.588 19.000 -0.150 0.000 0.814 212 A HN 0.843 nan 8.150 nan 0.000 0.444 213 S N -0.499 115.252 115.700 0.085 0.000 2.382 213 S HA -0.119 4.346 4.470 -0.007 0.000 0.228 213 S C 1.709 176.362 174.600 0.088 0.000 1.027 213 S CA 1.574 59.821 58.200 0.078 0.000 0.991 213 S CB -0.495 62.764 63.200 0.099 0.000 0.823 213 S HN 0.221 nan 8.310 nan 0.000 0.469 214 L N 0.760 121.990 121.223 0.013 0.000 2.156 214 L HA 0.212 4.548 4.340 -0.007 0.000 0.208 214 L C 2.387 179.333 176.870 0.126 0.000 1.095 214 L CA 1.036 55.922 54.840 0.077 0.000 0.770 214 L CB -1.156 40.922 42.059 0.031 0.000 0.914 214 L HN 0.370 nan 8.230 nan 0.000 0.439 215 L N -1.599 119.706 121.223 0.138 0.000 2.046 215 L HA -0.249 4.087 4.340 -0.007 0.000 0.208 215 L C 2.449 179.330 176.870 0.018 0.000 1.077 215 L CA 1.711 56.649 54.840 0.162 0.000 0.747 215 L CB -0.861 41.331 42.059 0.222 0.000 0.896 215 L HN 0.367 nan 8.230 nan 0.000 0.432 216 Y N 0.582 120.824 120.300 -0.097 0.000 2.097 216 Y HA -0.305 4.240 4.550 -0.008 0.000 0.282 216 Y C 2.694 178.514 175.900 -0.134 0.000 1.152 216 Y CA 2.462 60.480 58.100 -0.136 0.000 1.136 216 Y CB -0.409 37.955 38.460 -0.159 0.000 0.975 216 Y HN 0.226 nan 8.280 nan 0.000 0.498 217 K N -1.067 119.174 120.400 -0.265 0.000 2.074 217 K HA -0.253 4.062 4.320 -0.007 0.000 0.209 217 K C 2.054 178.327 176.600 -0.544 0.000 1.048 217 K CA 2.067 58.114 56.287 -0.400 0.000 0.926 217 K CB -0.357 32.044 32.500 -0.165 0.000 0.713 217 K HN 0.559 nan 8.250 nan 0.000 0.444 218 H N -1.206 117.550 119.070 -0.523 0.000 2.399 218 H HA 0.068 4.620 4.556 -0.007 0.000 0.300 218 H C 1.448 176.496 175.328 -0.467 0.000 1.048 218 H CA 0.729 56.395 56.048 -0.637 0.000 1.370 218 H CB 0.642 29.577 29.762 -1.380 0.000 1.428 218 H HN 0.260 nan 8.280 nan 0.000 0.534 219 Q N 0.565 120.203 119.800 -0.270 0.000 2.247 219 Q HA 0.041 4.377 4.340 -0.007 0.000 0.211 219 Q C -0.044 175.865 176.000 -0.152 0.000 0.861 219 Q CA -0.006 55.712 55.803 -0.142 0.000 0.949 219 Q CB 1.012 29.741 28.738 -0.016 0.000 1.115 219 Q HN 0.256 nan 8.270 nan 0.000 0.507 220 Q N 1.113 120.737 119.800 -0.294 0.000 2.475 220 Q HA -0.164 4.171 4.340 -0.007 0.000 0.280 220 Q C -0.573 175.390 176.000 -0.060 0.000 1.234 220 Q CA 0.903 56.523 55.803 -0.305 0.000 0.873 220 Q CB -1.519 27.097 28.738 -0.203 0.000 1.256 220 Q HN 0.254 nan 8.270 nan 0.000 0.475 221 D N 0.275 120.676 120.400 0.001 0.000 2.402 221 D HA 0.039 4.675 4.640 -0.007 0.000 0.235 221 D C 0.867 177.200 176.300 0.055 0.000 1.226 221 D CA 0.018 54.042 54.000 0.039 0.000 0.918 221 D CB 0.682 41.500 40.800 0.030 0.000 1.043 221 D HN 0.159 nan 8.370 nan 0.000 0.506 222 Q N 2.528 122.347 119.800 0.032 0.000 2.167 222 Q HA -0.057 4.279 4.340 -0.007 0.000 0.202 222 Q C 1.908 177.770 176.000 -0.229 0.000 0.970 222 Q CA 1.066 56.836 55.803 -0.056 0.000 0.855 222 Q CB -0.232 28.490 28.738 -0.028 0.000 0.911 222 Q HN 0.649 nan 8.270 nan 0.000 0.438 223 G N 1.207 109.854 108.800 -0.254 0.000 2.446 223 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.217 223 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.217 223 G C 1.592 175.884 174.900 -1.013 0.000 1.168 223 G CA 1.392 46.266 45.100 -0.377 0.000 0.771 223 G HN 0.456 nan 8.290 nan 0.000 0.551 224 A N 0.395 122.314 122.820 -1.502 0.000 1.883 224 A HA 0.020 4.336 4.320 -0.007 0.000 0.217 224 A C 2.388 179.476 177.584 -0.827 0.000 1.186 224 A CA 1.796 52.830 52.037 -1.671 0.000 0.624 224 A CB -0.530 17.958 19.000 -0.853 0.000 0.822 224 A HN 0.462 nan 8.150 nan 0.000 0.444 225 L N -0.243 120.663 121.223 -0.528 0.000 2.017 225 L HA -0.123 4.212 4.340 -0.007 0.000 0.208 225 L C 2.501 179.140 176.870 -0.385 0.000 1.073 225 L CA 2.812 57.365 54.840 -0.478 0.000 0.745 225 L CB -1.083 40.481 42.059 -0.825 0.000 0.894 225 L HN 0.391 nan 8.230 nan 0.000 0.432 226 T N -1.263 113.063 114.554 -0.379 0.000 2.665 226 T HA -0.258 4.088 4.350 -0.007 0.000 0.268 226 T C 1.408 175.891 174.700 -0.363 0.000 1.035 226 T CA 2.279 64.166 62.100 -0.355 0.000 1.151 226 T CB -0.568 68.086 68.868 -0.356 0.000 0.862 226 T HN 0.510 nan 8.240 nan 0.000 0.438 227 W N 1.073 122.164 121.300 -0.347 0.000 2.436 227 W HA 0.260 4.916 4.660 -0.006 0.000 0.284 227 W C 2.751 179.218 176.519 -0.087 0.000 1.225 227 W CA 0.364 57.585 57.345 -0.208 0.000 1.271 227 W CB -0.559 28.803 29.460 -0.163 0.000 1.114 227 W HN 0.220 nan 8.180 nan 0.000 0.559 228 A N 0.843 123.668 122.820 0.009 0.000 1.865 228 A HA -0.247 4.069 4.320 -0.007 0.000 0.217 228 A C 1.891 179.565 177.584 0.152 0.000 1.191 228 A CA 2.087 54.226 52.037 0.171 0.000 0.623 228 A CB -0.703 18.326 19.000 0.049 0.000 0.826 228 A HN 0.285 nan 8.150 nan 0.000 0.444 229 K N -0.987 119.429 120.400 0.026 0.000 2.057 229 K HA -0.122 4.193 4.320 -0.007 0.000 0.206 229 K C 2.393 179.040 176.600 0.078 0.000 1.050 229 K CA 1.379 57.712 56.287 0.076 0.000 0.935 229 K CB -0.172 32.318 32.500 -0.016 0.000 0.715 229 K HN 0.482 nan 8.250 nan 0.000 0.439 230 R N 1.016 121.472 120.500 -0.075 0.000 2.073 230 R HA -0.160 4.175 4.340 -0.007 0.000 0.234 230 R C 2.275 178.481 176.300 -0.157 0.000 1.134 230 R CA 1.280 57.245 56.100 -0.224 0.000 0.952 230 R CB -0.281 29.692 30.300 -0.546 0.000 0.850 230 R HN 0.107 nan 8.270 nan 0.000 0.433 231 L N 0.778 122.027 121.223 0.043 0.000 2.046 231 L HA -0.034 4.301 4.340 -0.007 0.000 0.208 231 L C 2.295 179.220 176.870 0.091 0.000 1.077 231 L CA 2.120 57.007 54.840 0.079 0.000 0.747 231 L CB -0.745 41.502 42.059 0.313 0.000 0.896 231 L HN 0.269 nan 8.230 nan 0.000 0.432 232 A N -0.828 122.094 122.820 0.169 0.000 1.908 232 A HA -0.298 4.018 4.320 -0.007 0.000 0.218 232 A C 2.120 179.694 177.584 -0.016 0.000 1.181 232 A CA 2.011 54.169 52.037 0.201 0.000 0.627 232 A CB -1.014 18.167 19.000 0.301 0.000 0.818 232 A HN 0.558 nan 8.150 nan 0.000 0.445 233 D N -1.013 119.257 120.400 -0.216 0.000 2.219 233 D HA -0.115 4.521 4.640 -0.007 0.000 0.205 233 D C 1.962 177.951 176.300 -0.519 0.000 0.970 233 D CA 0.886 54.511 54.000 -0.625 0.000 0.851 233 D CB -0.092 40.421 40.800 -0.478 0.000 0.943 233 D HN 0.312 nan 8.370 nan 0.000 0.488 234 Q N -0.727 118.753 119.800 -0.533 0.000 2.226 234 Q HA -0.156 4.180 4.340 -0.007 0.000 0.204 234 Q C 1.402 176.909 176.000 -0.822 0.000 0.975 234 Q CA 0.952 56.203 55.803 -0.920 0.000 0.866 234 Q CB -0.442 27.193 28.738 -1.838 0.000 0.915 234 Q HN 0.586 nan 8.270 nan 0.000 0.440 235 Y N -1.080 118.995 120.300 -0.375 0.000 2.482 235 Y HA 0.014 4.559 4.550 -0.008 0.000 0.270 235 Y C 2.044 177.803 175.900 -0.235 0.000 1.152 235 Y CA 0.042 58.028 58.100 -0.190 0.000 1.292 235 Y CB 0.490 38.886 38.460 -0.107 0.000 1.070 235 Y HN -0.142 nan 8.280 nan 0.000 0.528 236 V N -0.965 118.786 119.914 -0.270 0.000 2.581 236 V HA -0.143 3.972 4.120 -0.007 0.000 0.240 236 V C 2.070 177.988 176.094 -0.294 0.000 1.054 236 V CA 0.755 62.839 62.300 -0.361 0.000 1.076 236 V CB -0.473 30.846 31.823 -0.840 0.000 0.748 236 V HN 0.276 nan 8.190 nan 0.000 0.474 237 L N 0.680 121.705 121.223 -0.330 0.000 2.051 237 L HA -0.153 4.182 4.340 -0.007 0.000 0.214 237 L C -0.216 176.565 176.870 -0.149 0.000 1.076 237 L CA 1.872 56.578 54.840 -0.225 0.000 0.758 237 L CB -1.693 40.234 42.059 -0.220 0.000 0.890 237 L HN 0.422 nan 8.230 nan 0.000 0.433 238 P HA 0.010 nan 4.420 nan 0.000 0.249 238 P C -0.036 177.271 177.300 0.012 0.000 1.229 238 P CA 0.167 63.182 63.100 -0.141 0.000 0.788 238 P CB 0.075 31.485 31.700 -0.483 0.000 1.072 239 R N 1.075 121.571 120.500 -0.006 0.000 2.640 239 R HA 0.032 4.367 4.340 -0.007 0.000 0.270 239 R C 0.224 176.560 176.300 0.059 0.000 1.024 239 R CA -0.011 56.117 56.100 0.047 0.000 1.085 239 R CB -0.269 30.048 30.300 0.029 0.000 0.963 239 R HN 0.104 nan 8.270 nan 0.000 0.426 240 D N 1.245 121.683 120.400 0.064 0.000 2.487 240 D HA -0.021 4.614 4.640 -0.007 0.000 0.243 240 D C 0.922 177.241 176.300 0.032 0.000 1.154 240 D CA 0.428 54.453 54.000 0.042 0.000 0.876 240 D CB 0.951 41.748 40.800 -0.006 0.000 1.161 240 D HN 0.542 nan 8.370 nan 0.000 0.478 241 A N 4.581 127.423 122.820 0.037 0.000 2.019 241 A HA -0.181 4.135 4.320 -0.007 0.000 0.219 241 A C 1.963 179.572 177.584 0.042 0.000 1.164 241 A CA 1.272 53.332 52.037 0.039 0.000 0.644 241 A CB -0.310 18.713 19.000 0.039 0.000 0.805 241 A HN 0.666 nan 8.150 nan 0.000 0.449 242 K N -0.913 119.507 120.400 0.034 0.000 2.078 242 K HA -0.074 4.242 4.320 -0.007 0.000 0.203 242 K C 2.157 178.789 176.600 0.054 0.000 1.043 242 K CA 1.623 57.939 56.287 0.049 0.000 0.960 242 K CB -0.134 32.392 32.500 0.042 0.000 0.761 242 K HN 0.551 nan 8.250 nan 0.000 0.448 243 T N -3.365 111.160 114.554 -0.049 0.000 3.044 243 T HA 0.154 4.500 4.350 -0.007 0.000 0.255 243 T C 1.385 176.062 174.700 -0.039 0.000 1.073 243 T CA 0.873 62.850 62.100 -0.204 0.000 1.125 243 T CB 0.208 68.653 68.868 -0.707 0.000 0.908 243 T HN 0.416 nan 8.240 nan 0.000 0.480 244 G N 1.389 110.195 108.800 0.009 0.000 2.162 244 G HA2 -0.214 3.741 3.960 -0.007 0.000 0.260 244 G HA3 -0.214 3.741 3.960 -0.007 0.000 0.260 244 G C -0.011 174.946 174.900 0.094 0.000 0.976 244 G CA 0.367 45.510 45.100 0.072 0.000 0.655 244 G HN 0.653 nan 8.290 nan 0.000 0.533 245 L N 0.113 121.361 121.223 0.043 0.000 2.466 245 L HA 0.599 4.935 4.340 -0.007 0.000 0.257 245 L C 1.390 178.344 176.870 0.139 0.000 1.189 245 L CA 0.716 55.629 54.840 0.121 0.000 0.813 245 L CB 0.862 42.945 42.059 0.041 0.000 1.118 245 L HN 1.212 nan 8.230 nan 0.000 0.471 246 G N 0.393 109.306 108.800 0.189 0.000 2.655 246 G HA2 0.062 4.018 3.960 -0.007 0.000 0.680 246 G HA3 0.062 4.018 3.960 -0.007 0.000 0.680 246 G C -1.086 173.855 174.900 0.068 0.000 1.302 246 G CA -0.499 44.672 45.100 0.118 0.000 0.872 246 G HN 0.982 nan 8.290 nan 0.000 0.540 247 V N -3.406 116.561 119.914 0.087 0.000 3.001 247 V HA 0.775 4.891 4.120 -0.007 0.000 0.314 247 V C 0.940 177.167 176.094 0.221 0.000 1.099 247 V CA -0.162 62.245 62.300 0.178 0.000 0.989 247 V CB 1.815 33.778 31.823 0.233 0.000 1.040 247 V HN 1.587 nan 8.190 nan 0.000 0.434 248 Y N 1.702 122.072 120.300 0.118 0.000 2.475 248 Y HA 0.273 4.819 4.550 -0.008 0.000 0.289 248 Y C 1.021 177.089 175.900 0.281 0.000 1.121 248 Y CA 1.382 59.540 58.100 0.096 0.000 1.257 248 Y CB 0.397 38.862 38.460 0.009 0.000 1.026 248 Y HN 0.868 nan 8.280 nan 0.000 0.555 249 Q N -1.247 118.733 119.800 0.300 0.000 2.575 249 Q HA 0.218 4.554 4.340 -0.007 0.000 0.290 249 Q C -1.090 174.878 176.000 -0.053 0.000 0.963 249 Q CA -0.661 55.206 55.803 0.106 0.000 0.783 249 Q CB 0.451 29.242 28.738 0.088 0.000 1.467 249 Q HN 0.193 nan 8.270 nan 0.000 0.402 250 F N -1.733 117.972 119.950 -0.409 0.000 2.706 250 F HA 0.376 4.898 4.527 -0.007 0.000 0.313 250 F C 0.223 175.595 175.800 -0.714 0.000 1.096 250 F CA 0.153 57.742 58.000 -0.684 0.000 1.219 250 F CB 0.708 39.300 39.000 -0.679 0.000 1.051 250 F HN 0.587 nan 8.300 nan 0.000 0.568 251 T N -0.665 113.425 114.554 -0.773 0.000 2.940 251 T HA 0.651 4.997 4.350 -0.007 0.000 0.288 251 T C -0.832 173.749 174.700 -0.198 0.000 1.045 251 T CA -0.682 60.985 62.100 -0.722 0.000 1.018 251 T CB 2.287 70.600 68.868 -0.924 0.000 1.151 251 T HN 0.466 nan 8.240 nan 0.000 0.529 252 Q N 0.414 120.129 119.800 -0.142 0.000 2.413 252 Q HA 0.716 5.052 4.340 -0.007 0.000 0.276 252 Q C -0.801 175.155 176.000 -0.073 0.000 1.099 252 Q CA -1.525 54.257 55.803 -0.035 0.000 0.814 252 Q CB 1.941 30.698 28.738 0.030 0.000 1.379 252 Q HN 0.964 nan 8.270 nan 0.000 0.436 253 A N 2.106 124.896 122.820 -0.051 0.000 2.524 253 A HA 0.223 4.539 4.320 -0.007 0.000 0.250 253 A C -0.244 177.331 177.584 -0.016 0.000 1.078 253 A CA -0.407 51.601 52.037 -0.048 0.000 0.761 253 A CB -0.110 18.867 19.000 -0.037 0.000 1.012 253 A HN 0.682 nan 8.150 nan 0.000 0.500 254 L N 2.609 123.823 121.223 -0.014 0.000 2.477 254 L HA 0.177 4.513 4.340 -0.007 0.000 0.272 254 L C 0.748 177.623 176.870 0.008 0.000 1.157 254 L CA 0.394 55.240 54.840 0.009 0.000 0.889 254 L CB 0.271 42.340 42.059 0.016 0.000 1.158 254 L HN 0.668 nan 8.230 nan 0.000 0.473 255 K N 5.542 125.959 120.400 0.027 0.000 2.349 255 K HA 0.186 4.502 4.320 -0.007 0.000 0.289 255 K C 0.474 177.088 176.600 0.024 0.000 1.064 255 K CA 0.068 56.379 56.287 0.039 0.000 0.947 255 K CB 0.386 32.926 32.500 0.066 0.000 1.007 255 K HN 0.747 nan 8.250 nan 0.000 0.478 256 R N 2.572 123.069 120.500 -0.006 0.000 2.316 256 R HA 0.135 4.471 4.340 -0.007 0.000 0.201 256 R C -0.044 176.252 176.300 -0.007 0.000 0.888 256 R CA 0.251 56.338 56.100 -0.021 0.000 1.041 256 R CB 0.699 30.964 30.300 -0.059 0.000 1.115 256 R HN 0.608 nan 8.270 nan 0.000 0.559 257 E N 0.698 120.907 120.200 0.015 0.000 2.369 257 E HA 0.209 4.554 4.350 -0.007 0.000 0.270 257 E C -1.016 175.753 176.600 0.281 0.000 0.909 257 E CA -0.737 55.736 56.400 0.122 0.000 0.775 257 E CB 2.136 31.892 29.700 0.093 0.000 1.270 257 E HN -0.072 nan 8.360 nan 0.000 0.445 258 E N 3.030 123.374 120.200 0.241 0.000 2.223 258 E HA 0.205 4.550 4.350 -0.007 0.000 0.282 258 E C -2.143 174.562 176.600 0.174 0.000 1.046 258 E CA -1.853 54.661 56.400 0.191 0.000 0.857 258 E CB 0.652 30.410 29.700 0.096 0.000 1.055 258 E HN 0.232 nan 8.360 nan 0.000 0.409 259 P HA 0.053 nan 4.420 nan 0.000 0.272 259 P C 0.402 177.523 177.300 -0.299 0.000 1.223 259 P CA -0.012 62.765 63.100 -0.539 0.000 0.784 259 P CB 0.889 32.309 31.700 -0.467 0.000 0.923 260 T N -3.454 110.885 114.554 -0.358 0.000 2.958 260 T HA 0.201 4.546 4.350 -0.007 0.000 0.256 260 T C -0.004 174.604 174.700 -0.152 0.000 0.983 260 T CA -0.040 61.956 62.100 -0.173 0.000 0.924 260 T CB 0.138 68.945 68.868 -0.101 0.000 1.136 260 T HN 0.290 nan 8.240 nan 0.000 0.506 261 D N 1.512 121.784 120.400 -0.213 0.000 2.863 261 D HA 0.266 4.901 4.640 -0.007 0.000 0.245 261 D C -0.338 175.889 176.300 -0.122 0.000 1.211 261 D CA -0.423 53.500 54.000 -0.128 0.000 0.888 261 D CB 2.343 43.094 40.800 -0.082 0.000 1.483 261 D HN -0.126 nan 8.370 nan 0.000 0.533 262 D N 1.663 122.021 120.400 -0.070 0.000 2.133 262 D HA -0.154 4.481 4.640 -0.007 0.000 0.195 262 D C 1.805 178.097 176.300 -0.013 0.000 0.997 262 D CA 1.104 55.080 54.000 -0.040 0.000 0.840 262 D CB 0.147 40.932 40.800 -0.025 0.000 0.947 262 D HN 0.509 nan 8.370 nan 0.000 0.452 263 A N 0.248 123.064 122.820 -0.008 0.000 2.167 263 A HA -0.084 4.231 4.320 -0.007 0.000 0.214 263 A C 0.960 178.569 177.584 0.041 0.000 1.151 263 A CA 0.258 52.304 52.037 0.016 0.000 0.735 263 A CB 0.030 19.036 19.000 0.011 0.000 0.802 263 A HN -0.017 nan 8.150 nan 0.000 0.467 264 D N 1.055 121.480 120.400 0.041 0.000 2.374 264 D HA 0.154 4.789 4.640 -0.007 0.000 0.240 264 D C 0.814 177.220 176.300 0.177 0.000 1.229 264 D CA 0.697 54.777 54.000 0.132 0.000 0.895 264 D CB 0.660 41.551 40.800 0.152 0.000 1.046 264 D HN 0.224 nan 8.370 nan 0.000 0.498 265 T N 0.351 114.999 114.554 0.158 0.000 3.223 265 T HA 0.123 4.469 4.350 -0.007 0.000 0.259 265 T C 0.569 175.360 174.700 0.152 0.000 1.015 265 T CA -0.448 61.752 62.100 0.167 0.000 0.908 265 T CB -0.599 68.382 68.868 0.189 0.000 1.054 265 T HN 0.295 nan 8.240 nan 0.000 0.567 266 H N 2.225 121.461 119.070 0.276 0.000 3.094 266 H HA 0.142 4.693 4.556 -0.008 0.000 0.320 266 H C 1.803 177.174 175.328 0.072 0.000 1.000 266 H CA 0.935 57.072 56.048 0.147 0.000 1.413 266 H CB 0.894 30.697 29.762 0.069 0.000 1.405 266 H HN 0.405 nan 8.280 nan 0.000 0.586 267 S N 3.069 118.823 115.700 0.090 0.000 2.469 267 S HA -0.214 4.251 4.470 -0.007 0.000 0.238 267 S C 1.738 176.318 174.600 -0.033 0.000 0.998 267 S CA 1.058 59.264 58.200 0.010 0.000 0.957 267 S CB -0.167 63.014 63.200 -0.031 0.000 0.764 267 S HN 0.800 nan 8.310 nan 0.000 0.514 268 K N 0.197 120.512 120.400 -0.142 0.000 2.360 268 K HA -0.066 4.250 4.320 -0.007 0.000 0.201 268 K C 0.815 177.251 176.600 -0.274 0.000 1.046 268 K CA 1.163 57.290 56.287 -0.266 0.000 0.940 268 K CB -0.627 31.626 32.500 -0.412 0.000 0.748 268 K HN 0.449 nan 8.250 nan 0.000 0.465 269 F N 1.490 121.469 119.950 0.049 0.000 2.797 269 F HA 0.281 4.804 4.527 -0.007 0.000 0.302 269 F C 1.259 177.078 175.800 0.032 0.000 1.130 269 F CA 0.430 58.455 58.000 0.042 0.000 1.387 269 F CB 0.234 39.267 39.000 0.055 0.000 1.107 269 F HN 0.355 nan 8.300 nan 0.000 0.577 270 G N -0.024 108.862 108.800 0.143 0.000 2.541 270 G HA2 -0.174 3.781 3.960 -0.007 0.000 0.686 270 G HA3 -0.174 3.781 3.960 -0.007 0.000 0.686 270 G C -1.009 173.934 174.900 0.071 0.000 1.286 270 G CA -0.898 44.258 45.100 0.092 0.000 0.894 270 G HN 0.086 nan 8.290 nan 0.000 0.575 271 D N -0.062 120.366 120.400 0.047 0.000 2.586 271 D HA 0.081 4.716 4.640 -0.007 0.000 0.234 271 D C 1.706 178.046 176.300 0.067 0.000 1.132 271 D CA 0.109 54.130 54.000 0.035 0.000 0.860 271 D CB 0.601 41.416 40.800 0.025 0.000 1.159 271 D HN 0.416 nan 8.370 nan 0.000 0.490 272 R N 3.140 123.658 120.500 0.030 0.000 2.115 272 R HA -0.039 4.297 4.340 -0.007 0.000 0.230 272 R C 2.015 178.498 176.300 0.305 0.000 1.111 272 R CA 1.408 57.555 56.100 0.077 0.000 0.976 272 R CB -0.376 29.801 30.300 -0.204 0.000 0.870 272 R HN 0.535 nan 8.270 nan 0.000 0.445 273 A N 0.105 123.146 122.820 0.368 0.000 1.929 273 A HA -0.179 4.137 4.320 -0.007 0.000 0.216 273 A C 2.056 179.827 177.584 0.312 0.000 1.176 273 A CA 1.318 53.619 52.037 0.440 0.000 0.628 273 A CB -0.378 18.718 19.000 0.160 0.000 0.816 273 A HN 0.245 nan 8.150 nan 0.000 0.444 274 Q N 0.166 120.070 119.800 0.174 0.000 2.170 274 Q HA -0.102 4.233 4.340 -0.007 0.000 0.203 274 Q C 2.082 178.177 176.000 0.158 0.000 0.976 274 Q CA 1.775 57.660 55.803 0.137 0.000 0.858 274 Q CB -0.284 28.498 28.738 0.072 0.000 0.907 274 Q HN 0.676 nan 8.270 nan 0.000 0.433 275 R N -0.631 119.965 120.500 0.159 0.000 2.066 275 R HA -0.109 4.227 4.340 -0.007 0.000 0.232 275 R C 2.322 178.696 176.300 0.123 0.000 1.131 275 R CA 1.640 57.815 56.100 0.126 0.000 0.955 275 R CB -0.202 30.165 30.300 0.111 0.000 0.851 275 R HN 0.403 nan 8.270 nan 0.000 0.432 276 Q N -0.684 119.218 119.800 0.169 0.000 2.212 276 Q HA -0.024 4.311 4.340 -0.007 0.000 0.199 276 Q C 0.908 176.829 176.000 -0.132 0.000 0.950 276 Q CA 1.129 56.943 55.803 0.019 0.000 0.863 276 Q CB 0.373 29.134 28.738 0.038 0.000 0.944 276 Q HN 0.252 nan 8.270 nan 0.000 0.465 277 F N -1.999 118.049 119.950 0.165 0.000 2.712 277 F HA 0.337 4.859 4.527 -0.008 0.000 0.297 277 F C 1.933 177.901 175.800 0.280 0.000 1.114 277 F CA 0.190 58.324 58.000 0.222 0.000 1.305 277 F CB -0.020 38.946 39.000 -0.058 0.000 1.086 277 F HN 0.114 nan 8.300 nan 0.000 0.599 278 G N 2.081 111.073 108.800 0.319 0.000 2.513 278 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.219 278 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.219 278 G C -0.671 174.332 174.900 0.173 0.000 1.160 278 G CA 1.066 46.294 45.100 0.215 0.000 0.767 278 G HN 0.203 nan 8.290 nan 0.000 0.571 279 P HA -0.049 nan 4.420 nan 0.000 0.216 279 P C 1.334 178.660 177.300 0.044 0.000 1.150 279 P CA 1.454 64.601 63.100 0.079 0.000 0.843 279 P CB 0.069 31.808 31.700 0.064 0.000 0.787 280 E N -2.844 117.391 120.200 0.059 0.000 2.389 280 E HA 0.125 4.470 4.350 -0.007 0.000 0.199 280 E C 1.124 177.477 176.600 -0.412 0.000 0.978 280 E CA 0.568 56.851 56.400 -0.195 0.000 0.912 280 E CB -0.338 29.186 29.700 -0.294 0.000 0.907 280 E HN 0.293 nan 8.360 nan 0.000 0.494 281 F N -0.563 119.414 119.950 0.044 0.000 2.724 281 F HA 0.416 4.939 4.527 -0.007 0.000 0.306 281 F C 1.315 177.115 175.800 0.001 0.000 1.100 281 F CA 0.274 58.280 58.000 0.011 0.000 1.255 281 F CB 0.718 39.722 39.000 0.007 0.000 1.072 281 F HN 0.070 nan 8.300 nan 0.000 0.589 282 G N 1.270 110.163 108.800 0.156 0.000 2.632 282 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.224 282 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.224 282 G C -2.085 172.859 174.900 0.073 0.000 1.341 282 G CA -0.455 44.698 45.100 0.088 0.000 0.880 282 G HN 0.029 nan 8.290 nan 0.000 0.566 283 P HA -0.034 nan 4.420 nan 0.000 0.219 283 P C 2.052 179.327 177.300 -0.041 0.000 1.146 283 P CA 2.723 65.826 63.100 0.005 0.000 0.808 283 P CB -0.222 31.482 31.700 0.008 0.000 0.779 284 T N -3.654 110.879 114.554 -0.035 0.000 3.072 284 T HA 0.124 4.470 4.350 -0.007 0.000 0.266 284 T C 1.080 175.685 174.700 -0.158 0.000 1.127 284 T CA 0.212 62.253 62.100 -0.098 0.000 1.107 284 T CB -0.777 68.055 68.868 -0.061 0.000 0.910 284 T HN 0.038 nan 8.240 nan 0.000 0.513 285 A N 1.846 124.608 122.820 -0.096 0.000 2.666 285 A HA 0.626 4.942 4.320 -0.007 0.000 0.301 285 A C -0.149 177.353 177.584 -0.137 0.000 1.470 285 A CA -0.414 51.542 52.037 -0.135 0.000 1.159 285 A CB -0.715 18.294 19.000 0.015 0.000 1.116 285 A HN 0.616 nan 8.150 nan 0.000 0.548 286 L N 1.199 122.278 121.223 -0.240 0.000 2.393 286 L HA 0.344 4.679 4.340 -0.007 0.000 0.260 286 L C 1.083 177.861 176.870 -0.153 0.000 1.002 286 L CA -0.690 54.003 54.840 -0.245 0.000 0.818 286 L CB 1.951 43.662 42.059 -0.581 0.000 1.369 286 L HN 0.745 nan 8.230 nan 0.000 0.412 287 E N 1.691 121.892 120.200 0.002 0.000 2.097 287 E HA -0.208 4.138 4.350 -0.007 0.000 0.196 287 E C 1.766 178.463 176.600 0.162 0.000 1.000 287 E CA 1.638 58.126 56.400 0.146 0.000 0.804 287 E CB -0.017 29.811 29.700 0.215 0.000 0.740 287 E HN 0.952 nan 8.360 nan 0.000 0.454 288 G N 0.911 109.849 108.800 0.229 0.000 2.470 288 G HA2 -0.230 3.725 3.960 -0.007 0.000 0.220 288 G HA3 -0.230 3.725 3.960 -0.007 0.000 0.220 288 G C 1.352 176.406 174.900 0.257 0.000 1.121 288 G CA 0.525 45.867 45.100 0.403 0.000 0.766 288 G HN 0.116 nan 8.290 nan 0.000 0.553 289 N N 0.009 118.734 118.700 0.042 0.000 2.336 289 N HA 0.101 4.836 4.740 -0.007 0.000 0.189 289 N C 0.541 175.973 175.510 -0.131 0.000 1.113 289 N CA 0.137 53.161 53.050 -0.042 0.000 0.858 289 N CB 0.129 38.511 38.487 -0.174 0.000 0.970 289 N HN 0.146 nan 8.380 nan 0.000 0.471 290 M N 1.210 120.711 119.600 -0.166 0.000 2.319 290 M HA 0.213 4.689 4.480 -0.007 0.000 0.343 290 M C -0.036 176.143 176.300 -0.202 0.000 1.364 290 M CA 0.208 55.317 55.300 -0.318 0.000 1.292 290 M CB 0.164 32.459 32.600 -0.507 0.000 1.432 290 M HN -0.160 nan 8.290 nan 0.000 0.448 291 M N 5.486 125.003 119.600 -0.138 0.000 3.422 291 M HA 0.365 4.841 4.480 -0.007 0.000 0.248 291 M C -0.417 175.899 176.300 0.025 0.000 1.433 291 M CA 0.219 55.511 55.300 -0.013 0.000 1.592 291 M CB -1.015 31.653 32.600 0.115 0.000 1.078 291 M HN 0.508 nan 8.290 nan 0.000 0.578 292 L N 0.510 121.693 121.223 -0.066 0.000 2.313 292 L HA 0.527 4.863 4.340 -0.007 0.000 0.268 292 L C 0.743 177.521 176.870 -0.154 0.000 1.010 292 L CA -1.095 53.705 54.840 -0.067 0.000 0.814 292 L CB 1.704 43.688 42.059 -0.125 0.000 1.304 292 L HN 0.406 nan 8.230 nan 0.000 0.441 293 K N 0.311 120.480 120.400 -0.386 0.000 2.561 293 K HA 0.075 4.391 4.320 -0.007 0.000 0.280 293 K C 0.967 177.375 176.600 -0.320 0.000 0.975 293 K CA 1.353 57.239 56.287 -0.668 0.000 1.024 293 K CB 0.153 32.154 32.500 -0.832 0.000 0.883 293 K HN 0.798 nan 8.250 nan 0.000 0.496 294 G N 3.773 112.439 108.800 -0.224 0.000 4.526 294 G HA2 -0.356 3.599 3.960 -0.007 0.000 0.217 294 G HA3 -0.356 3.599 3.960 -0.007 0.000 0.217 294 G C 1.024 175.808 174.900 -0.194 0.000 1.428 294 G CA 0.214 45.201 45.100 -0.187 0.000 0.928 294 G HN 0.648 nan 8.290 nan 0.000 0.639 295 R N 1.207 121.527 120.500 -0.300 0.000 2.103 295 R HA -0.099 4.237 4.340 -0.007 0.000 0.242 295 R C 2.872 179.075 176.300 -0.163 0.000 1.142 295 R CA 2.553 58.407 56.100 -0.410 0.000 0.960 295 R CB -1.825 28.098 30.300 -0.628 0.000 0.858 295 R HN 0.866 nan 8.270 nan 0.000 0.439 296 T N -1.955 112.540 114.554 -0.098 0.000 2.995 296 T HA 0.046 4.392 4.350 -0.007 0.000 0.269 296 T C 2.044 176.816 174.700 0.120 0.000 1.091 296 T CA 1.113 63.176 62.100 -0.061 0.000 1.128 296 T CB -0.037 68.831 68.868 -0.000 0.000 0.891 296 T HN 0.028 nan 8.240 nan 0.000 0.492 297 S N 1.534 117.307 115.700 0.121 0.000 2.355 297 S HA -0.072 4.394 4.470 -0.007 0.000 0.222 297 S C 2.334 176.860 174.600 -0.124 0.000 1.031 297 S CA 1.543 59.719 58.200 -0.039 0.000 0.993 297 S CB -0.859 62.261 63.200 -0.133 0.000 0.859 297 S HN 0.639 nan 8.310 nan 0.000 0.453 298 T N 2.601 117.095 114.554 -0.099 0.000 2.699 298 T HA -0.094 4.251 4.350 -0.007 0.000 0.268 298 T C 1.719 176.325 174.700 -0.157 0.000 1.036 298 T CA 1.269 63.309 62.100 -0.099 0.000 1.147 298 T CB -0.356 68.536 68.868 0.040 0.000 0.862 298 T HN 0.159 nan 8.240 nan 0.000 0.446 299 L N -0.276 120.819 121.223 -0.214 0.000 2.049 299 L HA 0.130 4.465 4.340 -0.007 0.000 0.203 299 L C 1.492 178.088 176.870 -0.456 0.000 1.074 299 L CA 1.681 56.249 54.840 -0.452 0.000 0.749 299 L CB -0.619 40.995 42.059 -0.742 0.000 0.907 299 L HN 0.230 nan 8.230 nan 0.000 0.439 300 Y N -1.652 118.592 120.300 -0.095 0.000 2.457 300 Y HA 0.269 4.815 4.550 -0.007 0.000 0.263 300 Y C 2.281 178.223 175.900 0.071 0.000 1.164 300 Y CA 0.520 58.610 58.100 -0.017 0.000 1.274 300 Y CB 0.012 38.408 38.460 -0.106 0.000 1.097 300 Y HN 0.260 nan 8.280 nan 0.000 0.523 301 S N -0.902 114.808 115.700 0.017 0.000 3.200 301 S HA 0.014 4.480 4.470 -0.007 0.000 0.209 301 S C 1.792 176.315 174.600 -0.128 0.000 0.869 301 S CA 0.139 58.256 58.200 -0.140 0.000 0.820 301 S CB -0.107 62.834 63.200 -0.431 0.000 0.834 301 S HN 0.136 nan 8.310 nan 0.000 0.622 302 E N 2.364 122.476 120.200 -0.147 0.000 2.049 302 E HA -0.192 4.153 4.350 -0.007 0.000 0.198 302 E C 1.932 178.539 176.600 0.011 0.000 1.007 302 E CA 1.224 57.576 56.400 -0.081 0.000 0.809 302 E CB -0.891 28.717 29.700 -0.154 0.000 0.749 302 E HN 0.640 nan 8.360 nan 0.000 0.450 303 N N 0.733 119.400 118.700 -0.056 0.000 2.142 303 N HA -0.130 4.606 4.740 -0.007 0.000 0.186 303 N C 1.868 177.354 175.510 -0.040 0.000 1.023 303 N CA 1.388 54.408 53.050 -0.049 0.000 0.852 303 N CB 0.043 38.436 38.487 -0.157 0.000 0.998 303 N HN 0.083 nan 8.380 nan 0.000 0.424 304 A N 1.963 124.755 122.820 -0.045 0.000 1.883 304 A HA -0.086 4.229 4.320 -0.007 0.000 0.217 304 A C 2.473 180.026 177.584 -0.051 0.000 1.186 304 A CA 0.979 53.002 52.037 -0.024 0.000 0.624 304 A CB -0.782 18.218 19.000 -0.001 0.000 0.822 304 A HN 0.342 nan 8.150 nan 0.000 0.444 305 L N -1.201 119.970 121.223 -0.086 0.000 2.046 305 L HA -0.205 4.131 4.340 -0.007 0.000 0.208 305 L C 2.872 179.644 176.870 -0.164 0.000 1.077 305 L CA 1.699 56.460 54.840 -0.131 0.000 0.747 305 L CB -0.589 41.350 42.059 -0.200 0.000 0.896 305 L HN 0.513 nan 8.230 nan 0.000 0.432 306 M N -0.109 119.366 119.600 -0.209 0.000 2.132 306 M HA -0.195 4.281 4.480 -0.007 0.000 0.263 306 M C 2.150 178.397 176.300 -0.088 0.000 1.065 306 M CA 1.834 56.962 55.300 -0.286 0.000 1.122 306 M CB -0.399 31.908 32.600 -0.489 0.000 1.365 306 M HN 0.318 nan 8.290 nan 0.000 0.411 307 Q N 0.066 119.845 119.800 -0.036 0.000 2.172 307 Q HA -0.073 4.262 4.340 -0.007 0.000 0.200 307 Q C 2.162 178.160 176.000 -0.004 0.000 0.964 307 Q CA 1.140 56.952 55.803 0.014 0.000 0.855 307 Q CB -0.046 28.723 28.738 0.052 0.000 0.918 307 Q HN 0.531 nan 8.270 nan 0.000 0.444 308 L N 0.375 121.586 121.223 -0.021 0.000 2.046 308 L HA -0.235 4.100 4.340 -0.007 0.000 0.208 308 L C 2.570 179.428 176.870 -0.021 0.000 1.077 308 L CA 1.124 55.950 54.840 -0.022 0.000 0.747 308 L CB -0.311 41.734 42.059 -0.024 0.000 0.896 308 L HN 0.235 nan 8.230 nan 0.000 0.432 309 Q N 0.323 120.107 119.800 -0.026 0.000 2.046 309 Q HA -0.206 4.130 4.340 -0.007 0.000 0.200 309 Q C 2.024 178.035 176.000 0.019 0.000 0.975 309 Q CA 1.567 57.367 55.803 -0.006 0.000 0.836 309 Q CB -0.359 28.372 28.738 -0.012 0.000 0.896 309 Q HN 0.330 nan 8.270 nan 0.000 0.428 310 L N -0.084 121.157 121.223 0.031 0.000 2.046 310 L HA 0.016 4.352 4.340 -0.007 0.000 0.208 310 L C 2.022 178.894 176.870 0.004 0.000 1.077 310 L CA 2.540 57.407 54.840 0.045 0.000 0.747 310 L CB -1.244 40.856 42.059 0.069 0.000 0.896 310 L HN 0.302 nan 8.230 nan 0.000 0.432 311 G N -0.677 108.110 108.800 -0.022 0.000 2.440 311 G HA2 -0.263 3.692 3.960 -0.007 0.000 0.218 311 G HA3 -0.263 3.692 3.960 -0.007 0.000 0.218 311 G C 1.671 176.543 174.900 -0.048 0.000 1.154 311 G CA 0.849 45.913 45.100 -0.061 0.000 0.767 311 G HN 0.428 nan 8.290 nan 0.000 0.552 312 K N 0.239 120.624 120.400 -0.025 0.000 2.097 312 K HA -0.055 4.260 4.320 -0.007 0.000 0.205 312 K C 2.096 178.693 176.600 -0.005 0.000 1.050 312 K CA 1.169 57.447 56.287 -0.015 0.000 0.938 312 K CB -0.143 32.355 32.500 -0.003 0.000 0.718 312 K HN 0.134 nan 8.250 nan 0.000 0.442 313 D N 1.225 121.630 120.400 0.008 0.000 2.144 313 D HA -0.126 4.510 4.640 -0.007 0.000 0.199 313 D C 1.814 178.125 176.300 0.019 0.000 0.984 313 D CA 0.966 54.978 54.000 0.020 0.000 0.834 313 D CB -0.095 40.730 40.800 0.041 0.000 0.955 313 D HN 0.134 nan 8.370 nan 0.000 0.465 314 L N -0.371 120.854 121.223 0.004 0.000 2.395 314 L HA 0.103 4.439 4.340 -0.007 0.000 0.218 314 L C 1.747 178.604 176.870 -0.023 0.000 1.130 314 L CA 0.386 55.223 54.840 -0.005 0.000 0.826 314 L CB -0.525 41.499 42.059 -0.057 0.000 0.941 314 L HN 0.126 nan 8.230 nan 0.000 0.451 315 G N 0.573 109.355 108.800 -0.029 0.000 2.561 315 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.289 315 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.289 315 G C -1.507 173.361 174.900 -0.055 0.000 1.169 315 G CA 0.207 45.286 45.100 -0.034 0.000 0.980 315 G HN 0.172 nan 8.290 nan 0.000 0.550 316 P HA -0.028 nan 4.420 nan 0.000 0.215 316 P C 1.756 179.002 177.300 -0.090 0.000 1.153 316 P CA 2.321 65.383 63.100 -0.064 0.000 0.853 316 P CB -0.241 31.429 31.700 -0.051 0.000 0.788 317 Q N -0.788 118.955 119.800 -0.096 0.000 2.373 317 Q HA 0.151 4.486 4.340 -0.007 0.000 0.206 317 Q C 1.263 177.162 176.000 -0.168 0.000 0.942 317 Q CA 0.796 56.520 55.803 -0.131 0.000 0.953 317 Q CB -0.759 27.900 28.738 -0.132 0.000 1.022 317 Q HN 0.117 nan 8.270 nan 0.000 0.502 318 G N -0.170 108.539 108.800 -0.153 0.000 3.159 318 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.232 318 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.232 318 G C 1.168 175.938 174.900 -0.217 0.000 1.116 318 G CA -0.199 44.795 45.100 -0.177 0.000 0.767 318 G HN 0.060 nan 8.290 nan 0.000 0.547 319 Q N 1.005 120.680 119.800 -0.208 0.000 2.119 319 Q HA -0.073 4.263 4.340 -0.007 0.000 0.201 319 Q C 1.701 177.507 176.000 -0.324 0.000 0.972 319 Q CA 1.057 56.736 55.803 -0.207 0.000 0.847 319 Q CB -0.068 28.581 28.738 -0.148 0.000 0.903 319 Q HN 0.332 nan 8.270 nan 0.000 0.433 320 D N 0.412 120.527 120.400 -0.474 0.000 2.097 320 D HA -0.133 4.502 4.640 -0.007 0.000 0.195 320 D C 1.950 177.429 176.300 -1.368 0.000 0.989 320 D CA 0.529 54.001 54.000 -0.881 0.000 0.827 320 D CB -0.200 40.028 40.800 -0.953 0.000 0.966 320 D HN 0.075 nan 8.370 nan 0.000 0.456 321 L N 0.715 121.312 121.223 -1.043 0.000 2.012 321 L HA -0.133 4.202 4.340 -0.007 0.000 0.210 321 L C 2.289 178.998 176.870 -0.269 0.000 1.073 321 L CA 1.384 55.857 54.840 -0.613 0.000 0.748 321 L CB -0.715 41.161 42.059 -0.305 0.000 0.891 321 L HN 0.078 nan 8.230 nan 0.000 0.431 322 L N -0.855 120.227 121.223 -0.236 0.000 2.012 322 L HA -0.277 4.058 4.340 -0.007 0.000 0.210 322 L C 2.597 179.418 176.870 -0.082 0.000 1.073 322 L CA 1.768 56.538 54.840 -0.117 0.000 0.748 322 L CB -0.657 41.341 42.059 -0.102 0.000 0.891 322 L HN 0.312 nan 8.230 nan 0.000 0.431 323 K N -0.364 119.945 120.400 -0.152 0.000 2.032 323 K HA -0.221 4.094 4.320 -0.007 0.000 0.209 323 K C 2.125 178.792 176.600 0.113 0.000 1.048 323 K CA 1.724 57.981 56.287 -0.049 0.000 0.927 323 K CB -0.199 32.248 32.500 -0.088 0.000 0.712 323 K HN 0.185 nan 8.250 nan 0.000 0.441 324 W N 1.193 122.503 121.300 0.017 0.000 2.335 324 W HA -0.133 4.522 4.660 -0.008 0.000 0.311 324 W C 2.308 178.853 176.519 0.043 0.000 1.213 324 W CA 1.425 58.787 57.345 0.029 0.000 1.274 324 W CB -1.467 28.004 29.460 0.019 0.000 1.148 324 W HN 0.177 nan 8.180 nan 0.000 0.498 325 T N 0.932 115.640 114.554 0.256 0.000 2.674 325 T HA -0.147 4.198 4.350 -0.007 0.000 0.265 325 T C 2.058 176.835 174.700 0.127 0.000 1.039 325 T CA 2.051 64.248 62.100 0.161 0.000 1.150 325 T CB -0.832 68.089 68.868 0.088 0.000 0.864 325 T HN -0.121 nan 8.240 nan 0.000 0.427 326 V N 2.063 122.031 119.914 0.089 0.000 2.343 326 V HA -0.175 3.940 4.120 -0.007 0.000 0.247 326 V C 2.393 178.551 176.094 0.107 0.000 1.051 326 V CA 1.741 64.082 62.300 0.068 0.000 1.036 326 V CB -0.670 31.179 31.823 0.042 0.000 0.654 326 V HN 0.392 nan 8.190 nan 0.000 0.451 327 D N 0.750 121.232 120.400 0.137 0.000 2.116 327 D HA -0.153 4.483 4.640 -0.007 0.000 0.193 327 D C 2.194 178.601 176.300 0.179 0.000 0.998 327 D CA 1.786 55.879 54.000 0.156 0.000 0.836 327 D CB -0.660 40.246 40.800 0.176 0.000 0.951 327 D HN 0.472 nan 8.370 nan 0.000 0.449 328 G N 0.350 109.281 108.800 0.218 0.000 2.402 328 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.216 328 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.216 328 G C 1.793 176.825 174.900 0.220 0.000 1.162 328 G CA 0.238 45.525 45.100 0.311 0.000 0.777 328 G HN 0.260 nan 8.290 nan 0.000 0.539 329 L N -0.116 121.199 121.223 0.152 0.000 2.083 329 L HA -0.053 4.283 4.340 -0.007 0.000 0.209 329 L C 2.954 179.926 176.870 0.170 0.000 1.083 329 L CA 1.161 56.013 54.840 0.021 0.000 0.752 329 L CB -0.237 41.700 42.059 -0.203 0.000 0.899 329 L HN 0.180 nan 8.230 nan 0.000 0.433 330 K N -0.074 120.426 120.400 0.167 0.000 2.025 330 K HA -0.137 4.179 4.320 -0.007 0.000 0.207 330 K C 2.278 178.993 176.600 0.191 0.000 1.049 330 K CA 1.330 57.731 56.287 0.190 0.000 0.933 330 K CB -0.272 32.321 32.500 0.154 0.000 0.714 330 K HN 0.274 nan 8.250 nan 0.000 0.438 331 A N 1.188 124.125 122.820 0.195 0.000 1.883 331 A HA -0.205 4.110 4.320 -0.007 0.000 0.217 331 A C 2.020 179.765 177.584 0.269 0.000 1.186 331 A CA 1.370 53.559 52.037 0.253 0.000 0.624 331 A CB -0.763 18.368 19.000 0.218 0.000 0.822 331 A HN 0.324 nan 8.150 nan 0.000 0.444 332 F N 0.963 120.840 119.950 -0.122 0.000 2.134 332 F HA -0.098 4.425 4.527 -0.007 0.000 0.299 332 F C 2.590 178.395 175.800 0.008 0.000 1.097 332 F CA 0.863 58.699 58.000 -0.273 0.000 1.264 332 F CB -0.760 37.628 39.000 -1.019 0.000 1.001 332 F HN 0.260 nan 8.300 nan 0.000 0.479 333 A N 0.085 122.957 122.820 0.087 0.000 1.883 333 A HA -0.269 4.047 4.320 -0.007 0.000 0.217 333 A C 2.369 179.966 177.584 0.022 0.000 1.186 333 A CA 2.040 54.083 52.037 0.011 0.000 0.624 333 A CB -0.919 18.116 19.000 0.058 0.000 0.822 333 A HN 0.451 nan 8.150 nan 0.000 0.444 334 K N -1.958 118.482 120.400 0.066 0.000 2.026 334 K HA -0.175 4.140 4.320 -0.007 0.000 0.208 334 K C 1.806 178.326 176.600 -0.133 0.000 1.048 334 K CA 1.881 58.151 56.287 -0.028 0.000 0.929 334 K CB -0.298 32.195 32.500 -0.012 0.000 0.713 334 K HN 0.568 nan 8.250 nan 0.000 0.439 335 Y N -0.767 119.531 120.300 -0.002 0.000 2.301 335 Y HA 0.129 4.674 4.550 -0.007 0.000 0.295 335 Y C 2.168 178.036 175.900 -0.053 0.000 1.119 335 Y CA 0.936 59.032 58.100 -0.008 0.000 1.162 335 Y CB 0.248 38.729 38.460 0.034 0.000 1.046 335 Y HN 0.177 nan 8.280 nan 0.000 0.538 336 A N -1.772 121.062 122.820 0.023 0.000 2.140 336 A HA 0.029 4.345 4.320 -0.007 0.000 0.209 336 A C -0.057 177.456 177.584 -0.118 0.000 1.181 336 A CA -0.068 51.912 52.037 -0.096 0.000 0.824 336 A CB -0.578 18.228 19.000 -0.323 0.000 0.879 336 A HN 0.330 nan 8.150 nan 0.000 0.480 337 Y N 1.797 121.929 120.300 -0.279 0.000 2.402 337 Y HA 0.404 4.950 4.550 -0.007 0.000 0.333 337 Y C -0.115 175.567 175.900 -0.364 0.000 1.076 337 Y CA -1.154 56.667 58.100 -0.464 0.000 1.299 337 Y CB 0.350 38.502 38.460 -0.513 0.000 1.197 337 Y HN 0.234 nan 8.280 nan 0.000 0.517 338 N N 4.779 122.888 118.700 -0.985 0.000 2.501 338 N HA 0.074 4.810 4.740 -0.007 0.000 0.245 338 N C 0.078 174.965 175.510 -1.038 0.000 0.974 338 N CA -0.536 52.064 53.050 -0.751 0.000 0.941 338 N CB 0.613 38.796 38.487 -0.506 0.000 1.122 338 N HN 0.769 nan 8.380 nan 0.000 0.507 339 D N 2.372 122.354 120.400 -0.697 0.000 2.310 339 D HA -0.165 4.471 4.640 -0.007 0.000 0.212 339 D C 0.909 177.020 176.300 -0.315 0.000 0.965 339 D CA 1.075 54.809 54.000 -0.443 0.000 0.879 339 D CB 0.230 40.965 40.800 -0.109 0.000 0.921 339 D HN 0.415 nan 8.370 nan 0.000 0.510 340 Q N 0.353 119.974 119.800 -0.298 0.000 2.167 340 Q HA -0.075 4.261 4.340 -0.007 0.000 0.202 340 Q C 0.497 176.373 176.000 -0.207 0.000 0.970 340 Q CA 1.687 57.367 55.803 -0.205 0.000 0.855 340 Q CB -0.091 28.544 28.738 -0.171 0.000 0.911 340 Q HN 0.699 nan 8.270 nan 0.000 0.438 341 D N -2.805 117.425 120.400 -0.283 0.000 2.602 341 D HA 0.022 4.657 4.640 -0.007 0.000 0.265 341 D C -0.395 175.729 176.300 -0.294 0.000 1.454 341 D CA -0.433 53.426 54.000 -0.236 0.000 0.795 341 D CB -0.667 40.020 40.800 -0.188 0.000 1.140 341 D HN 0.002 nan 8.370 nan 0.000 0.486 342 N N 0.620 119.060 118.700 -0.432 0.000 2.714 342 N HA -0.191 4.545 4.740 -0.007 0.000 0.253 342 N C -1.090 174.125 175.510 -0.492 0.000 1.024 342 N CA 1.462 54.245 53.050 -0.446 0.000 0.726 342 N CB -1.417 36.965 38.487 -0.174 0.000 0.908 342 N HN 0.591 nan 8.380 nan 0.000 0.542 343 T N -2.639 111.498 114.554 -0.695 0.000 2.908 343 T HA 0.709 5.055 4.350 -0.007 0.000 0.290 343 T C -0.156 174.040 174.700 -0.840 0.000 1.034 343 T CA -0.808 60.926 62.100 -0.609 0.000 1.010 343 T CB 1.074 69.708 68.868 -0.391 0.000 1.068 343 T HN 0.078 nan 8.240 nan 0.000 0.481 344 F N 0.865 120.390 119.950 -0.709 0.000 2.421 344 F HA 0.548 5.070 4.527 -0.007 0.000 0.337 344 F C 1.197 176.581 175.800 -0.693 0.000 1.105 344 F CA -1.142 56.386 58.000 -0.786 0.000 1.049 344 F CB 1.485 39.920 39.000 -0.941 0.000 1.139 344 F HN 0.391 nan 8.300 nan 0.000 0.479 345 R N 3.640 124.039 120.500 -0.169 0.000 2.390 345 R HA 0.292 4.628 4.340 -0.007 0.000 0.291 345 R C -2.427 173.943 176.300 0.118 0.000 1.070 345 R CA -1.645 54.430 56.100 -0.043 0.000 1.014 345 R CB 0.376 30.661 30.300 -0.026 0.000 1.007 345 R HN 0.266 nan 8.270 nan 0.000 0.466 346 P HA 0.065 nan 4.420 nan 0.000 0.271 346 P C -0.691 176.659 177.300 0.083 0.000 1.216 346 P CA 0.437 63.667 63.100 0.217 0.000 0.771 346 P CB 0.876 32.687 31.700 0.185 0.000 0.864 347 M N 1.996 121.615 119.600 0.033 0.000 2.622 347 M HA 0.461 4.937 4.480 -0.007 0.000 0.276 347 M C -0.326 175.878 176.300 -0.160 0.000 1.265 347 M CA -0.922 54.355 55.300 -0.038 0.000 0.850 347 M CB 2.297 34.929 32.600 0.053 0.000 1.720 347 M HN 0.112 nan 8.290 nan 0.000 0.465 348 I N 0.603 121.046 120.570 -0.211 0.000 2.498 348 I HA 0.382 4.548 4.170 -0.007 0.000 0.301 348 I C 1.089 177.128 176.117 -0.131 0.000 0.984 348 I CA -0.477 60.675 61.300 -0.247 0.000 1.204 348 I CB 1.823 39.622 38.000 -0.336 0.000 1.362 348 I HN 0.939 nan 8.210 nan 0.000 0.471 349 A N 3.999 126.757 122.820 -0.103 0.000 2.178 349 A HA -0.166 4.149 4.320 -0.007 0.000 0.218 349 A C 1.724 179.251 177.584 -0.094 0.000 1.157 349 A CA 1.485 53.489 52.037 -0.056 0.000 0.689 349 A CB -0.835 18.171 19.000 0.011 0.000 0.787 349 A HN 0.903 nan 8.150 nan 0.000 0.465 350 N N -0.878 117.766 118.700 -0.093 0.000 2.571 350 N HA 0.159 4.895 4.740 -0.007 0.000 0.189 350 N C 1.038 176.484 175.510 -0.107 0.000 1.154 350 N CA 1.330 54.333 53.050 -0.079 0.000 0.907 350 N CB -0.439 38.023 38.487 -0.041 0.000 0.977 350 N HN 0.771 nan 8.380 nan 0.000 0.449 351 G N -0.789 107.925 108.800 -0.143 0.000 2.184 351 G HA2 -0.272 3.683 3.960 -0.007 0.000 0.206 351 G HA3 -0.272 3.683 3.960 -0.007 0.000 0.206 351 G C -0.269 174.646 174.900 0.025 0.000 0.995 351 G CA 0.043 45.072 45.100 -0.118 0.000 0.651 351 G HN 0.609 nan 8.290 nan 0.000 0.511 352 Q N 1.535 121.331 119.800 -0.006 0.000 2.271 352 Q HA 0.448 4.784 4.340 -0.007 0.000 0.273 352 Q C -0.095 175.909 176.000 0.007 0.000 1.051 352 Q CA -0.070 55.746 55.803 0.021 0.000 0.901 352 Q CB 0.735 29.482 28.738 0.015 0.000 1.174 352 Q HN 0.267 nan 8.270 nan 0.000 0.385 353 D N 3.701 124.129 120.400 0.047 0.000 2.348 353 D HA 0.083 4.718 4.640 -0.007 0.000 0.253 353 D C -0.169 176.151 176.300 0.034 0.000 1.161 353 D CA 0.096 54.121 54.000 0.043 0.000 0.876 353 D CB 0.709 41.541 40.800 0.054 0.000 1.160 353 D HN 0.734 nan 8.370 nan 0.000 0.459 354 L N 2.149 123.384 121.223 0.021 0.000 2.857 354 L HA 0.166 4.502 4.340 -0.007 0.000 0.249 354 L C 0.586 177.546 176.870 0.150 0.000 1.172 354 L CA -0.255 54.615 54.840 0.051 0.000 0.980 354 L CB 0.216 42.255 42.059 -0.033 0.000 1.299 354 L HN 0.190 nan 8.230 nan 0.000 0.535 355 S N 1.866 117.631 115.700 0.109 0.000 2.575 355 S HA -0.019 4.446 4.470 -0.007 0.000 0.295 355 S C 0.785 175.467 174.600 0.137 0.000 1.267 355 S CA 0.046 58.309 58.200 0.105 0.000 1.074 355 S CB 0.046 63.277 63.200 0.051 0.000 0.829 355 S HN 0.505 nan 8.310 nan 0.000 0.497 356 N N 0.177 118.959 118.700 0.136 0.000 2.800 356 N HA -0.220 4.515 4.740 -0.007 0.000 0.250 356 N C -0.511 175.103 175.510 0.173 0.000 1.078 356 N CA 0.761 53.885 53.050 0.123 0.000 0.804 356 N CB -1.639 36.897 38.487 0.082 0.000 1.135 356 N HN 0.720 nan 8.380 nan 0.000 0.565 357 Y N 2.101 122.460 120.300 0.097 0.000 2.526 357 Y HA 0.171 4.716 4.550 -0.007 0.000 0.330 357 Y C 0.513 176.475 175.900 0.104 0.000 1.156 357 Y CA 0.243 58.420 58.100 0.128 0.000 1.419 357 Y CB 0.648 39.227 38.460 0.199 0.000 1.250 357 Y HN -0.018 nan 8.280 nan 0.000 0.540 358 T N 8.140 122.388 114.554 -0.510 0.000 2.744 358 T HA 0.339 4.684 4.350 -0.007 0.000 0.291 358 T C -0.087 174.149 174.700 -0.772 0.000 0.957 358 T CA -0.626 61.200 62.100 -0.456 0.000 1.002 358 T CB 0.063 68.779 68.868 -0.253 0.000 0.919 358 T HN 0.521 nan 8.240 nan 0.000 0.468 359 L N 6.727 127.674 121.223 -0.460 0.000 2.534 359 L HA 0.144 4.480 4.340 -0.007 0.000 0.271 359 L C -0.977 175.733 176.870 -0.268 0.000 1.178 359 L CA -1.282 53.339 54.840 -0.366 0.000 0.907 359 L CB 0.396 42.348 42.059 -0.178 0.000 1.164 359 L HN 0.460 nan 8.230 nan 0.000 0.482 360 P HA -0.001 nan 4.420 nan 0.000 0.245 360 P C -0.274 176.978 177.300 -0.081 0.000 1.206 360 P CA 0.531 63.559 63.100 -0.120 0.000 0.781 360 P CB 0.365 32.033 31.700 -0.053 0.000 0.994 361 R N -1.791 118.655 120.500 -0.091 0.000 2.710 361 R HA 0.439 4.775 4.340 -0.007 0.000 0.270 361 R C -1.398 174.866 176.300 -0.060 0.000 1.021 361 R CA -0.835 55.228 56.100 -0.062 0.000 0.889 361 R CB 0.238 30.511 30.300 -0.044 0.000 1.243 361 R HN -0.351 nan 8.270 nan 0.000 0.464 362 D N -0.210 120.168 120.400 -0.036 0.000 2.378 362 D HA 0.523 5.159 4.640 -0.007 0.000 0.238 362 D C 0.447 176.747 176.300 0.001 0.000 1.180 362 D CA 1.364 55.352 54.000 -0.019 0.000 0.895 362 D CB 1.287 42.080 40.800 -0.013 0.000 1.192 362 D HN 0.798 nan 8.370 nan 0.000 0.438 363 G N -0.646 108.170 108.800 0.026 0.000 2.323 363 G HA2 -0.058 3.897 3.960 -0.007 0.000 0.291 363 G HA3 -0.058 3.897 3.960 -0.007 0.000 0.291 363 G C -0.337 174.618 174.900 0.090 0.000 1.278 363 G CA -0.656 44.491 45.100 0.078 0.000 0.860 363 G HN 0.358 nan 8.290 nan 0.000 0.504 364 Y N -0.146 120.122 120.300 -0.054 0.000 2.315 364 Y HA -0.011 4.535 4.550 -0.008 0.000 0.288 364 Y C 2.059 177.725 175.900 -0.391 0.000 1.154 364 Y CA 2.182 60.124 58.100 -0.263 0.000 1.229 364 Y CB -0.018 38.196 38.460 -0.410 0.000 0.980 364 Y HN 0.406 nan 8.280 nan 0.000 0.540 365 Y N -0.282 120.069 120.300 0.084 0.000 2.458 365 Y HA 0.450 4.996 4.550 -0.007 0.000 0.256 365 Y C 1.027 176.920 175.900 -0.011 0.000 1.159 365 Y CA 0.269 58.386 58.100 0.028 0.000 1.261 365 Y CB 0.410 39.021 38.460 0.251 0.000 1.119 365 Y HN 0.050 nan 8.280 nan 0.000 0.524 366 G N 0.384 109.216 108.800 0.054 0.000 2.347 366 G HA2 0.067 4.023 3.960 -0.007 0.000 0.321 366 G HA3 0.067 4.023 3.960 -0.007 0.000 0.321 366 G C -1.375 173.525 174.900 -0.000 0.000 1.412 366 G CA -1.280 43.828 45.100 0.013 0.000 0.990 366 G HN 0.103 nan 8.290 nan 0.000 0.637 367 K N 0.302 120.693 120.400 -0.016 0.000 2.168 367 K HA 0.511 4.827 4.320 -0.007 0.000 0.258 367 K C 0.489 177.067 176.600 -0.036 0.000 1.010 367 K CA -0.552 55.721 56.287 -0.023 0.000 0.929 367 K CB 1.354 33.840 32.500 -0.022 0.000 0.998 367 K HN 0.604 nan 8.250 nan 0.000 0.479 368 K N 0.408 120.782 120.400 -0.043 0.000 2.530 368 K HA -0.101 4.215 4.320 -0.007 0.000 0.280 368 K C 0.682 177.245 176.600 -0.060 0.000 1.004 368 K CA 1.548 57.798 56.287 -0.061 0.000 1.071 368 K CB -0.297 32.172 32.500 -0.051 0.000 0.876 368 K HN 0.933 nan 8.250 nan 0.000 0.487 369 G N 2.443 111.193 108.800 -0.083 0.000 2.234 369 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.235 369 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.235 369 G C 0.170 175.032 174.900 -0.064 0.000 0.997 369 G CA 0.234 45.290 45.100 -0.073 0.000 0.623 369 G HN 0.686 nan 8.290 nan 0.000 0.514 370 T N 1.371 115.891 114.554 -0.055 0.000 2.934 370 T HA 0.402 4.748 4.350 -0.007 0.000 0.306 370 T C 0.456 175.133 174.700 -0.038 0.000 1.042 370 T CA 0.509 62.590 62.100 -0.031 0.000 1.145 370 T CB 1.981 70.844 68.868 -0.009 0.000 0.982 370 T HN 0.596 nan 8.240 nan 0.000 0.544 371 V N 5.408 125.316 119.914 -0.009 0.000 2.370 371 V HA 0.306 4.422 4.120 -0.007 0.000 0.283 371 V C 0.263 176.393 176.094 0.060 0.000 1.023 371 V CA -0.808 61.498 62.300 0.010 0.000 0.857 371 V CB 1.209 33.039 31.823 0.011 0.000 0.985 371 V HN 0.702 nan 8.190 nan 0.000 0.443 372 L N 6.050 127.338 121.223 0.109 0.000 2.325 372 L HA 0.431 4.766 4.340 -0.007 0.000 0.284 372 L C 0.375 177.332 176.870 0.145 0.000 1.089 372 L CA -0.005 54.923 54.840 0.147 0.000 0.836 372 L CB 0.102 42.286 42.059 0.208 0.000 1.184 372 L HN 0.555 nan 8.230 nan 0.000 0.444 373 K N 4.123 124.606 120.400 0.138 0.000 2.156 373 K HA 0.506 4.822 4.320 -0.007 0.000 0.254 373 K C -2.421 174.286 176.600 0.178 0.000 0.950 373 K CA -1.976 54.387 56.287 0.127 0.000 0.849 373 K CB 1.722 34.279 32.500 0.095 0.000 1.100 373 K HN 0.178 nan 8.250 nan 0.000 0.434 374 P HA -0.076 nan 4.420 nan 0.000 0.265 374 P C -1.310 176.046 177.300 0.093 0.000 1.187 374 P CA 0.380 63.498 63.100 0.030 0.000 0.766 374 P CB 0.059 31.713 31.700 -0.076 0.000 0.820 375 Y N -0.342 119.990 120.300 0.052 0.000 2.446 375 Y HA 0.564 5.110 4.550 -0.007 0.000 0.345 375 Y C -0.003 175.934 175.900 0.062 0.000 0.984 375 Y CA -1.757 56.386 58.100 0.072 0.000 1.058 375 Y CB 1.112 39.645 38.460 0.121 0.000 1.220 375 Y HN 0.008 nan 8.280 nan 0.000 0.455 376 K N 2.303 122.786 120.400 0.138 0.000 2.448 376 K HA 0.282 4.597 4.320 -0.007 0.000 0.278 376 K C -0.139 176.553 176.600 0.153 0.000 1.009 376 K CA 0.287 56.601 56.287 0.046 0.000 0.995 376 K CB 0.857 33.395 32.500 0.064 0.000 0.917 376 K HN 0.940 nan 8.250 nan 0.000 0.481 377 A N 3.222 126.045 122.820 0.004 0.000 2.395 377 A HA 0.399 4.715 4.320 -0.007 0.000 0.286 377 A C 0.749 178.506 177.584 0.288 0.000 1.193 377 A CA 0.016 52.150 52.037 0.161 0.000 0.852 377 A CB 0.046 18.889 19.000 -0.262 0.000 1.118 377 A HN 0.693 nan 8.150 nan 0.000 0.524 378 G N 1.352 110.442 108.800 0.484 0.000 2.588 378 G HA2 0.264 4.220 3.960 -0.007 0.000 0.281 378 G HA3 0.264 4.220 3.960 -0.007 0.000 0.281 378 G C 0.561 175.583 174.900 0.203 0.000 1.236 378 G CA -0.424 44.836 45.100 0.266 0.000 0.969 378 G HN 0.793 nan 8.290 nan 0.000 0.504 379 N N -0.009 118.737 118.700 0.076 0.000 2.381 379 N HA -0.113 4.622 4.740 -0.007 0.000 0.182 379 N C 2.140 177.624 175.510 -0.043 0.000 1.025 379 N CA 0.978 54.067 53.050 0.064 0.000 0.888 379 N CB 0.129 38.701 38.487 0.141 0.000 0.965 379 N HN 0.734 nan 8.380 nan 0.000 0.438 380 E N 1.074 121.061 120.200 -0.356 0.000 2.118 380 E HA -0.220 4.125 4.350 -0.007 0.000 0.195 380 E C 1.043 177.506 176.600 -0.229 0.000 0.992 380 E CA 1.224 57.314 56.400 -0.517 0.000 0.804 380 E CB -0.502 28.705 29.700 -0.823 0.000 0.741 380 E HN 0.403 nan 8.360 nan 0.000 0.458 381 F N 0.771 120.784 119.950 0.105 0.000 2.367 381 F HA 0.020 4.543 4.527 -0.007 0.000 0.298 381 F C 2.281 178.245 175.800 0.272 0.000 1.094 381 F CA 0.489 58.661 58.000 0.285 0.000 1.409 381 F CB -0.460 38.803 39.000 0.439 0.000 1.064 381 F HN 0.052 nan 8.300 nan 0.000 0.528 382 L N 0.551 121.945 121.223 0.285 0.000 2.042 382 L HA -0.198 4.138 4.340 -0.007 0.000 0.210 382 L C 2.092 179.057 176.870 0.158 0.000 1.076 382 L CA 1.761 56.694 54.840 0.156 0.000 0.749 382 L CB -0.795 41.305 42.059 0.069 0.000 0.893 382 L HN 0.122 nan 8.230 nan 0.000 0.432 383 I N -0.863 119.797 120.570 0.149 0.000 2.142 383 I HA -0.313 3.853 4.170 -0.007 0.000 0.240 383 I C 2.599 178.783 176.117 0.112 0.000 1.078 383 I CA 1.521 62.900 61.300 0.132 0.000 1.343 383 I CB -0.713 37.371 38.000 0.141 0.000 1.046 383 I HN 0.445 nan 8.210 nan 0.000 0.405 384 S N 0.369 116.138 115.700 0.114 0.000 2.368 384 S HA -0.214 4.252 4.470 -0.007 0.000 0.225 384 S C 2.083 176.668 174.600 -0.026 0.000 1.030 384 S CA 1.065 59.285 58.200 0.034 0.000 0.999 384 S CB -0.966 62.249 63.200 0.025 0.000 0.844 384 S HN 0.416 nan 8.310 nan 0.000 0.459 385 Y N 2.270 122.654 120.300 0.140 0.000 2.200 385 Y HA 0.134 4.680 4.550 -0.007 0.000 0.290 385 Y C 3.025 178.994 175.900 0.116 0.000 1.137 385 Y CA 0.710 58.877 58.100 0.112 0.000 1.163 385 Y CB -0.856 37.629 38.460 0.043 0.000 0.988 385 Y HN 0.392 nan 8.280 nan 0.000 0.518 386 A N 0.467 123.401 122.820 0.189 0.000 1.883 386 A HA -0.222 4.094 4.320 -0.007 0.000 0.217 386 A C 2.251 179.956 177.584 0.202 0.000 1.186 386 A CA 1.857 53.991 52.037 0.160 0.000 0.624 386 A CB -0.578 18.471 19.000 0.081 0.000 0.822 386 A HN 0.396 nan 8.150 nan 0.000 0.444 387 R N -0.712 119.868 120.500 0.134 0.000 2.092 387 R HA -0.054 4.282 4.340 -0.007 0.000 0.231 387 R C 2.483 178.841 176.300 0.097 0.000 1.119 387 R CA 1.138 57.298 56.100 0.101 0.000 0.970 387 R CB -0.441 29.887 30.300 0.047 0.000 0.864 387 R HN 0.525 nan 8.270 nan 0.000 0.440 388 A N 0.384 123.250 122.820 0.077 0.000 1.898 388 A HA -0.212 4.104 4.320 -0.007 0.000 0.216 388 A C 1.972 179.631 177.584 0.126 0.000 1.181 388 A CA 1.076 53.148 52.037 0.058 0.000 0.620 388 A CB -0.717 18.271 19.000 -0.020 0.000 0.819 388 A HN 0.440 nan 8.150 nan 0.000 0.442 389 Y N 0.713 121.081 120.300 0.114 0.000 2.224 389 Y HA -0.130 4.415 4.550 -0.007 0.000 0.289 389 Y C 2.607 178.583 175.900 0.126 0.000 1.146 389 Y CA 1.232 59.430 58.100 0.164 0.000 1.182 389 Y CB -0.370 38.264 38.460 0.290 0.000 0.983 389 Y HN 0.327 nan 8.280 nan 0.000 0.524 390 A N 0.517 123.484 122.820 0.245 0.000 1.948 390 A HA -0.223 4.092 4.320 -0.007 0.000 0.220 390 A C 2.045 179.640 177.584 0.017 0.000 1.177 390 A CA 2.266 54.392 52.037 0.148 0.000 0.636 390 A CB -1.293 17.808 19.000 0.169 0.000 0.815 390 A HN 0.736 nan 8.150 nan 0.000 0.449 391 I N -4.580 115.989 120.570 -0.001 0.000 3.645 391 I HA 0.292 4.457 4.170 -0.007 0.000 0.300 391 I C -0.057 176.014 176.117 -0.077 0.000 1.260 391 I CA 0.480 61.761 61.300 -0.031 0.000 1.365 391 I CB 0.480 38.472 38.000 -0.013 0.000 1.077 391 I HN 0.025 nan 8.210 nan 0.000 0.439 392 D N 1.185 121.511 120.400 -0.123 0.000 2.386 392 D HA 0.207 4.843 4.640 -0.007 0.000 0.247 392 D C -0.898 175.192 176.300 -0.349 0.000 1.336 392 D CA -0.382 53.525 54.000 -0.156 0.000 0.976 392 D CB 0.455 41.218 40.800 -0.063 0.000 1.257 392 D HN -0.013 nan 8.370 nan 0.000 0.570 393 N N 2.602 121.002 118.700 -0.500 0.000 3.105 393 N HA 0.012 4.748 4.740 -0.007 0.000 0.309 393 N C -0.531 174.724 175.510 -0.426 0.000 1.291 393 N CA 0.110 52.572 53.050 -0.980 0.000 1.153 393 N CB 0.042 38.176 38.487 -0.588 0.000 1.447 393 N HN 0.397 nan 8.380 nan 0.000 0.555 394 D N 0.253 120.560 120.400 -0.154 0.000 2.295 394 D HA 0.139 4.774 4.640 -0.007 0.000 0.248 394 D C -1.541 174.981 176.300 0.369 0.000 1.154 394 D CA -2.045 52.029 54.000 0.122 0.000 0.857 394 D CB 1.773 42.644 40.800 0.118 0.000 1.117 394 D HN 0.045 nan 8.370 nan 0.000 0.468 395 P HA -0.157 nan 4.420 nan 0.000 0.218 395 P C 1.522 178.985 177.300 0.271 0.000 1.146 395 P CA 0.420 63.700 63.100 0.300 0.000 0.813 395 P CB 0.268 32.069 31.700 0.168 0.000 0.778 396 L N -0.849 120.498 121.223 0.208 0.000 2.017 396 L HA -0.151 4.184 4.340 -0.007 0.000 0.208 396 L C 2.138 179.110 176.870 0.170 0.000 1.073 396 L CA 1.837 56.767 54.840 0.150 0.000 0.745 396 L CB -1.342 40.792 42.059 0.126 0.000 0.894 396 L HN -0.114 nan 8.230 nan 0.000 0.432 397 L N -1.945 119.461 121.223 0.305 0.000 2.046 397 L HA -0.261 4.074 4.340 -0.007 0.000 0.208 397 L C 2.517 179.560 176.870 0.289 0.000 1.077 397 L CA 1.634 56.720 54.840 0.410 0.000 0.747 397 L CB -0.940 41.428 42.059 0.514 0.000 0.896 397 L HN 0.548 nan 8.230 nan 0.000 0.432 398 W N 1.928 123.284 121.300 0.093 0.000 2.363 398 W HA -0.238 4.417 4.660 -0.007 0.000 0.296 398 W C 2.498 178.923 176.519 -0.156 0.000 1.212 398 W CA 1.715 58.941 57.345 -0.200 0.000 1.260 398 W CB -0.002 29.261 29.460 -0.328 0.000 1.131 398 W HN 0.187 nan 8.180 nan 0.000 0.530 399 K N 0.307 120.701 120.400 -0.010 0.000 2.032 399 K HA -0.206 4.110 4.320 -0.007 0.000 0.209 399 K C 1.798 178.193 176.600 -0.342 0.000 1.048 399 K CA 2.028 58.246 56.287 -0.116 0.000 0.927 399 K CB -0.424 32.065 32.500 -0.018 0.000 0.712 399 K HN 0.005 nan 8.250 nan 0.000 0.441 400 V N 1.266 120.848 119.914 -0.553 0.000 2.295 400 V HA -0.254 3.862 4.120 -0.007 0.000 0.246 400 V C 2.484 178.160 176.094 -0.696 0.000 1.049 400 V CA 1.993 63.661 62.300 -1.052 0.000 1.024 400 V CB -0.855 30.081 31.823 -1.478 0.000 0.648 400 V HN 0.491 nan 8.190 nan 0.000 0.447 401 A N 0.003 122.507 122.820 -0.527 0.000 1.883 401 A HA -0.299 4.017 4.320 -0.007 0.000 0.217 401 A C 2.439 179.694 177.584 -0.548 0.000 1.186 401 A CA 2.324 54.071 52.037 -0.485 0.000 0.624 401 A CB -0.632 18.021 19.000 -0.578 0.000 0.822 401 A HN 0.480 nan 8.150 nan 0.000 0.444 402 R N -0.778 119.310 120.500 -0.688 0.000 2.081 402 R HA -0.101 4.234 4.340 -0.007 0.000 0.235 402 R C 2.284 178.424 176.300 -0.268 0.000 1.131 402 R CA 1.465 57.257 56.100 -0.514 0.000 0.960 402 R CB -0.625 29.384 30.300 -0.484 0.000 0.856 402 R HN 0.486 nan 8.270 nan 0.000 0.436 403 G N 0.996 109.664 108.800 -0.221 0.000 2.402 403 G HA2 -0.209 3.746 3.960 -0.007 0.000 0.216 403 G HA3 -0.209 3.746 3.960 -0.007 0.000 0.216 403 G C 1.472 176.325 174.900 -0.079 0.000 1.162 403 G CA 0.761 45.816 45.100 -0.075 0.000 0.777 403 G HN 0.255 nan 8.290 nan 0.000 0.539 404 I N 1.408 121.895 120.570 -0.137 0.000 2.179 404 I HA -0.157 4.009 4.170 -0.007 0.000 0.242 404 I C 3.321 179.391 176.117 -0.078 0.000 1.088 404 I CA 0.989 62.234 61.300 -0.091 0.000 1.357 404 I CB -0.306 37.643 38.000 -0.085 0.000 1.051 404 I HN 0.233 nan 8.210 nan 0.000 0.409 405 A N 0.981 123.727 122.820 -0.122 0.000 1.908 405 A HA -0.292 4.024 4.320 -0.007 0.000 0.218 405 A C 2.214 179.760 177.584 -0.063 0.000 1.181 405 A CA 2.276 54.256 52.037 -0.095 0.000 0.627 405 A CB -1.089 17.823 19.000 -0.145 0.000 0.818 405 A HN 0.578 nan 8.150 nan 0.000 0.445 406 N N -0.282 118.374 118.700 -0.073 0.000 2.069 406 N HA -0.242 4.494 4.740 -0.007 0.000 0.191 406 N C 1.538 177.025 175.510 -0.038 0.000 1.031 406 N CA 2.008 55.029 53.050 -0.048 0.000 0.852 406 N CB -0.309 38.147 38.487 -0.053 0.000 1.018 406 N HN 0.468 nan 8.380 nan 0.000 0.423 407 D N 0.102 120.476 120.400 -0.044 0.000 2.218 407 D HA -0.094 4.541 4.640 -0.007 0.000 0.204 407 D C 1.448 177.738 176.300 -0.018 0.000 0.976 407 D CA 0.940 54.918 54.000 -0.037 0.000 0.853 407 D CB 0.013 40.785 40.800 -0.046 0.000 0.939 407 D HN 0.226 nan 8.370 nan 0.000 0.481 408 Q N -0.641 119.151 119.800 -0.012 0.000 2.365 408 Q HA 0.169 4.505 4.340 -0.007 0.000 0.203 408 Q C 1.175 177.176 176.000 0.003 0.000 0.929 408 Q CA 0.681 56.486 55.803 0.003 0.000 0.948 408 Q CB 0.652 29.397 28.738 0.012 0.000 1.043 408 Q HN 0.428 nan 8.270 nan 0.000 0.505 409 G N 1.021 109.819 108.800 -0.004 0.000 2.147 409 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.244 409 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.244 409 G C 0.617 175.518 174.900 0.002 0.000 1.005 409 G CA 0.377 45.476 45.100 -0.001 0.000 0.713 409 G HN 0.416 nan 8.290 nan 0.000 0.515 410 L N -0.031 121.192 121.223 0.000 0.000 2.567 410 L HA 0.448 4.783 4.340 -0.007 0.000 0.225 410 L C 1.888 178.768 176.870 0.017 0.000 1.119 410 L CA 0.583 55.428 54.840 0.008 0.000 0.871 410 L CB -0.429 41.631 42.059 0.002 0.000 1.036 410 L HN 1.105 nan 8.230 nan 0.000 0.459 411 G N 0.667 109.473 108.800 0.009 0.000 2.568 411 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.222 411 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.222 411 G C -0.910 174.001 174.900 0.018 0.000 1.321 411 G CA -0.298 44.813 45.100 0.018 0.000 0.893 411 G HN 0.182 nan 8.290 nan 0.000 0.569 412 D N 0.846 121.271 120.400 0.041 0.000 2.373 412 D HA 0.481 5.117 4.640 -0.007 0.000 0.227 412 D C 1.852 178.221 176.300 0.115 0.000 1.091 412 D CA -0.205 53.827 54.000 0.053 0.000 0.840 412 D CB 0.542 41.377 40.800 0.058 0.000 1.060 412 D HN 0.816 nan 8.370 nan 0.000 0.502 413 I N 1.149 121.781 120.570 0.104 0.000 3.444 413 I HA 0.330 4.496 4.170 -0.007 0.000 0.287 413 I C 0.941 177.337 176.117 0.465 0.000 1.302 413 I CA 0.046 61.502 61.300 0.260 0.000 1.368 413 I CB -0.509 37.471 38.000 -0.034 0.000 1.048 413 I HN 0.423 nan 8.210 nan 0.000 0.487 414 G N 1.261 110.264 108.800 0.338 0.000 2.497 414 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.686 414 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.686 414 G C 0.286 175.443 174.900 0.430 0.000 1.288 414 G CA -0.155 45.151 45.100 0.345 0.000 0.899 414 G HN 0.350 nan 8.290 nan 0.000 0.608 415 T N -1.932 112.773 114.554 0.252 0.000 3.055 415 T HA 0.593 4.938 4.350 -0.007 0.000 0.265 415 T C 1.070 175.800 174.700 0.049 0.000 1.111 415 T CA 2.009 64.233 62.100 0.207 0.000 1.118 415 T CB 0.116 69.037 68.868 0.088 0.000 0.909 415 T HN 2.375 nan 8.240 nan 0.000 0.501 416 A N 1.124 123.837 122.820 -0.178 0.000 2.601 416 A HA 0.669 4.984 4.320 -0.007 0.000 0.291 416 A C -3.145 174.036 177.584 -0.671 0.000 1.075 416 A CA -1.871 49.645 52.037 -0.869 0.000 0.671 416 A CB 0.551 19.275 19.000 -0.460 0.000 1.277 416 A HN 0.029 nan 8.150 nan 0.000 0.417 417 P HA 0.230 nan 4.420 nan 0.000 0.260 417 P C 1.016 178.312 177.300 -0.007 0.000 1.185 417 P CA 2.185 65.142 63.100 -0.238 0.000 0.763 417 P CB 0.280 31.888 31.700 -0.154 0.000 0.776 418 G N 2.258 111.133 108.800 0.125 0.000 2.162 418 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.260 418 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.260 418 G C -0.030 174.870 174.900 0.000 0.000 0.976 418 G CA -0.036 45.066 45.100 0.004 0.000 0.655 418 G HN 0.535 nan 8.290 nan 0.000 0.533 419 K N 1.072 121.483 120.400 0.019 0.000 2.367 419 K HA 0.463 4.778 4.320 -0.007 0.000 0.263 419 K C 0.583 177.214 176.600 0.052 0.000 1.000 419 K CA -0.477 55.817 56.287 0.011 0.000 0.891 419 K CB 1.018 33.503 32.500 -0.025 0.000 1.117 419 K HN 0.548 nan 8.250 nan 0.000 0.443 420 E N 0.230 120.453 120.200 0.039 0.000 2.320 420 E HA -0.166 4.180 4.350 -0.007 0.000 0.234 420 E C -0.483 176.162 176.600 0.076 0.000 1.183 420 E CA 0.181 56.611 56.400 0.048 0.000 0.713 420 E CB -1.505 28.224 29.700 0.048 0.000 1.226 420 E HN 0.236 nan 8.360 nan 0.000 0.382 421 V N 0.886 120.843 119.914 0.072 0.000 2.555 421 V HA 0.109 4.224 4.120 -0.007 0.000 0.286 421 V C 0.799 176.931 176.094 0.064 0.000 1.044 421 V CA 0.511 62.870 62.300 0.098 0.000 1.026 421 V CB 1.180 33.034 31.823 0.051 0.000 0.981 421 V HN 0.219 nan 8.190 nan 0.000 0.480 422 K N 3.792 124.240 120.400 0.080 0.000 3.029 422 K HA 0.342 4.658 4.320 -0.007 0.000 0.169 422 K C -0.568 176.069 176.600 0.060 0.000 1.090 422 K CA -0.427 55.892 56.287 0.054 0.000 0.883 422 K CB 1.534 34.059 32.500 0.042 0.000 1.080 422 K HN 0.625 nan 8.250 nan 0.000 0.613 423 V N -0.995 118.961 119.914 0.070 0.000 2.843 423 V HA 0.184 4.300 4.120 -0.007 0.000 0.305 423 V C 0.301 176.421 176.094 0.043 0.000 1.065 423 V CA -0.517 61.828 62.300 0.074 0.000 1.116 423 V CB 0.831 32.715 31.823 0.102 0.000 0.968 423 V HN 0.491 nan 8.190 nan 0.000 0.487 424 N N 4.433 123.154 118.700 0.036 0.000 2.719 424 N HA 0.233 4.968 4.740 -0.007 0.000 0.243 424 N C 0.635 176.156 175.510 0.018 0.000 1.104 424 N CA -0.431 52.632 53.050 0.022 0.000 0.981 424 N CB 0.620 39.117 38.487 0.016 0.000 1.290 424 N HN 0.739 nan 8.380 nan 0.000 0.513 425 M N 0.392 120.000 119.600 0.014 0.000 2.549 425 M HA -0.030 4.446 4.480 -0.007 0.000 0.260 425 M C 0.084 176.386 176.300 0.004 0.000 1.076 425 M CA 0.801 56.106 55.300 0.008 0.000 1.090 425 M CB -0.202 32.401 32.600 0.005 0.000 1.418 425 M HN 0.410 nan 8.290 nan 0.000 0.486 426 D N -0.157 120.247 120.400 0.005 0.000 2.368 426 D HA 0.039 4.675 4.640 -0.007 0.000 0.218 426 D C 0.606 176.908 176.300 0.003 0.000 1.112 426 D CA 0.140 54.142 54.000 0.003 0.000 0.834 426 D CB 0.323 41.125 40.800 0.003 0.000 0.953 426 D HN 0.186 nan 8.370 nan 0.000 0.505 427 T N 0.622 115.179 114.554 0.005 0.000 2.939 427 T HA 0.004 4.350 4.350 -0.007 0.000 0.319 427 T C 1.555 176.257 174.700 0.003 0.000 1.082 427 T CA 0.472 62.575 62.100 0.005 0.000 1.133 427 T CB 0.825 69.697 68.868 0.006 0.000 1.019 427 T HN 0.147 nan 8.240 nan 0.000 0.548 428 T N 1.699 116.256 114.554 0.004 0.000 3.086 428 T HA 0.176 4.522 4.350 -0.007 0.000 0.250 428 T C 0.793 175.497 174.700 0.006 0.000 1.074 428 T CA -0.511 61.592 62.100 0.005 0.000 0.988 428 T CB -0.160 68.712 68.868 0.007 0.000 0.988 428 T HN 0.575 nan 8.240 nan 0.000 0.530 429 N N 2.833 121.536 118.700 0.005 0.000 2.412 429 N HA -0.014 4.721 4.740 -0.007 0.000 0.258 429 N C 0.458 175.966 175.510 -0.003 0.000 1.236 429 N CA 0.678 53.732 53.050 0.006 0.000 0.882 429 N CB 0.756 39.248 38.487 0.007 0.000 1.066 429 N HN 0.538 nan 8.380 nan 0.000 0.465 430 S N 0.948 116.648 115.700 -0.001 0.000 2.941 430 S HA 0.047 4.512 4.470 -0.007 0.000 0.251 430 S C -0.348 174.233 174.600 -0.031 0.000 1.029 430 S CA -0.797 57.393 58.200 -0.016 0.000 1.062 430 S CB 0.216 63.418 63.200 0.003 0.000 0.977 430 S HN 0.490 nan 8.310 nan 0.000 0.552 431 D N 3.575 123.965 120.400 -0.017 0.000 2.325 431 D HA 0.290 4.925 4.640 -0.007 0.000 0.251 431 D C -1.276 174.978 176.300 -0.078 0.000 1.196 431 D CA -2.053 51.944 54.000 -0.005 0.000 0.866 431 D CB 1.770 42.618 40.800 0.080 0.000 1.101 431 D HN 0.077 nan 8.370 nan 0.000 0.476 432 P HA -0.193 nan 4.420 nan 0.000 0.218 432 P C 1.026 178.168 177.300 -0.264 0.000 1.148 432 P CA 1.040 63.915 63.100 -0.375 0.000 0.822 432 P CB 0.084 31.482 31.700 -0.503 0.000 0.784 433 Y N 0.802 121.097 120.300 -0.008 0.000 2.207 433 Y HA -0.112 4.433 4.550 -0.007 0.000 0.287 433 Y C 2.840 178.788 175.900 0.081 0.000 1.156 433 Y CA 1.214 59.387 58.100 0.120 0.000 1.182 433 Y CB -1.623 36.901 38.460 0.107 0.000 0.979 433 Y HN -0.029 nan 8.280 nan 0.000 0.521 434 A N -0.285 122.637 122.820 0.169 0.000 1.898 434 A HA -0.144 4.171 4.320 -0.007 0.000 0.216 434 A C 2.321 179.920 177.584 0.025 0.000 1.181 434 A CA 1.387 53.475 52.037 0.085 0.000 0.620 434 A CB -1.058 17.970 19.000 0.047 0.000 0.819 434 A HN 0.502 nan 8.150 nan 0.000 0.442 435 L N -1.699 119.479 121.223 -0.074 0.000 1.994 435 L HA -0.165 4.170 4.340 -0.007 0.000 0.208 435 L C 2.419 179.214 176.870 -0.125 0.000 1.071 435 L CA 1.761 56.503 54.840 -0.163 0.000 0.745 435 L CB -0.362 41.496 42.059 -0.334 0.000 0.892 435 L HN 0.378 nan 8.230 nan 0.000 0.431 436 F N 0.182 120.060 119.950 -0.120 0.000 2.091 436 F HA -0.306 4.216 4.527 -0.008 0.000 0.299 436 F C 2.617 178.421 175.800 0.007 0.000 1.103 436 F CA 1.497 59.437 58.000 -0.100 0.000 1.228 436 F CB -1.214 37.686 39.000 -0.167 0.000 0.984 436 F HN 0.182 nan 8.300 nan 0.000 0.477 437 A N -0.163 122.797 122.820 0.234 0.000 1.902 437 A HA -0.133 4.183 4.320 -0.007 0.000 0.217 437 A C 2.286 179.927 177.584 0.094 0.000 1.181 437 A CA 1.479 53.607 52.037 0.152 0.000 0.623 437 A CB -1.115 17.954 19.000 0.114 0.000 0.818 437 A HN 0.386 nan 8.150 nan 0.000 0.443 438 L N -0.592 120.674 121.223 0.072 0.000 2.083 438 L HA -0.158 4.177 4.340 -0.007 0.000 0.209 438 L C 2.509 179.479 176.870 0.167 0.000 1.083 438 L CA 0.908 55.792 54.840 0.072 0.000 0.752 438 L CB -0.398 41.702 42.059 0.068 0.000 0.899 438 L HN 0.383 nan 8.230 nan 0.000 0.433 439 L N -0.724 120.597 121.223 0.163 0.000 2.083 439 L HA -0.229 4.106 4.340 -0.007 0.000 0.209 439 L C 2.196 179.252 176.870 0.310 0.000 1.083 439 L CA 0.990 55.975 54.840 0.242 0.000 0.752 439 L CB -0.638 41.528 42.059 0.177 0.000 0.899 439 L HN 0.299 nan 8.230 nan 0.000 0.433 440 D N 0.227 120.765 120.400 0.230 0.000 2.117 440 D HA -0.160 4.476 4.640 -0.007 0.000 0.197 440 D C 2.396 178.830 176.300 0.223 0.000 0.987 440 D CA 1.196 55.319 54.000 0.205 0.000 0.829 440 D CB -0.162 40.729 40.800 0.151 0.000 0.961 440 D HN 0.261 nan 8.370 nan 0.000 0.460 441 L N -0.192 121.129 121.223 0.164 0.000 2.017 441 L HA -0.213 4.122 4.340 -0.007 0.000 0.208 441 L C 2.521 179.572 176.870 0.302 0.000 1.073 441 L CA 1.086 55.990 54.840 0.106 0.000 0.745 441 L CB -0.509 41.387 42.059 -0.273 0.000 0.894 441 L HN 0.073 nan 8.230 nan 0.000 0.432 442 Y N -0.263 120.210 120.300 0.289 0.000 2.145 442 Y HA -0.332 4.214 4.550 -0.007 0.000 0.286 442 Y C 2.918 178.965 175.900 0.245 0.000 1.145 442 Y CA 1.981 60.279 58.100 0.329 0.000 1.148 442 Y CB -0.520 38.092 38.460 0.254 0.000 0.981 442 Y HN 0.190 nan 8.280 nan 0.000 0.507 443 H N 0.128 119.251 119.070 0.087 0.000 2.319 443 H HA -0.183 4.369 4.556 -0.007 0.000 0.299 443 H C 2.087 177.370 175.328 -0.074 0.000 1.092 443 H CA 1.877 57.905 56.048 -0.033 0.000 1.302 443 H CB -0.336 29.497 29.762 0.117 0.000 1.373 443 H HN 0.506 nan 8.280 nan 0.000 0.497 444 A N 0.020 122.951 122.820 0.186 0.000 1.929 444 A HA -0.098 4.218 4.320 -0.007 0.000 0.216 444 A C 2.708 180.322 177.584 0.050 0.000 1.176 444 A CA 1.750 53.877 52.037 0.151 0.000 0.628 444 A CB -0.480 18.651 19.000 0.218 0.000 0.816 444 A HN 0.615 nan 8.150 nan 0.000 0.444 445 S N -2.888 112.853 115.700 0.068 0.000 2.492 445 S HA 0.045 4.511 4.470 -0.007 0.000 0.218 445 S C 0.800 175.379 174.600 -0.036 0.000 1.016 445 S CA 0.738 58.991 58.200 0.088 0.000 0.916 445 S CB 0.048 63.416 63.200 0.281 0.000 0.791 445 S HN 0.433 nan 8.310 nan 0.000 0.513 446 Q N 0.039 119.701 119.800 -0.231 0.000 2.468 446 Q HA -0.121 4.215 4.340 -0.007 0.000 0.256 446 Q C -0.694 175.242 176.000 -0.106 0.000 0.984 446 Q CA 0.668 56.243 55.803 -0.380 0.000 1.110 446 Q CB -2.567 26.017 28.738 -0.256 0.000 1.527 446 Q HN 0.579 nan 8.270 nan 0.000 0.535 447 V N 0.802 120.726 119.914 0.015 0.000 2.405 447 V HA 0.277 4.393 4.120 -0.007 0.000 0.264 447 V C 1.789 177.923 176.094 0.067 0.000 1.048 447 V CA 0.753 63.024 62.300 -0.048 0.000 0.966 447 V CB 1.073 32.712 31.823 -0.306 0.000 1.015 447 V HN 0.454 nan 8.190 nan 0.000 0.477 448 A N 3.717 126.588 122.820 0.084 0.000 1.917 448 A HA -0.210 4.105 4.320 -0.007 0.000 0.219 448 A C 1.897 179.479 177.584 -0.002 0.000 1.182 448 A CA 2.030 54.133 52.037 0.111 0.000 0.633 448 A CB -0.422 18.606 19.000 0.047 0.000 0.819 448 A HN 0.799 nan 8.150 nan 0.000 0.448 449 D N -1.216 119.112 120.400 -0.120 0.000 2.158 449 D HA -0.185 4.451 4.640 -0.007 0.000 0.197 449 D C 1.654 177.944 176.300 -0.016 0.000 0.995 449 D CA 1.512 55.439 54.000 -0.122 0.000 0.846 449 D CB -0.389 40.289 40.800 -0.203 0.000 0.941 449 D HN 0.628 nan 8.370 nan 0.000 0.456 450 Y N 0.456 120.834 120.300 0.130 0.000 2.200 450 Y HA -0.042 4.504 4.550 -0.007 0.000 0.290 450 Y C 2.541 178.469 175.900 0.047 0.000 1.137 450 Y CA 0.604 58.781 58.100 0.127 0.000 1.163 450 Y CB -0.681 37.910 38.460 0.218 0.000 0.988 450 Y HN -0.074 nan 8.280 nan 0.000 0.518 451 R N 0.685 121.234 120.500 0.081 0.000 2.115 451 R HA -0.088 4.248 4.340 -0.007 0.000 0.226 451 R C 2.047 178.279 176.300 -0.113 0.000 1.100 451 R CA 1.017 57.007 56.100 -0.184 0.000 0.980 451 R CB -0.009 29.861 30.300 -0.718 0.000 0.875 451 R HN 0.226 nan 8.270 nan 0.000 0.445 452 K N 0.251 120.611 120.400 -0.067 0.000 2.063 452 K HA -0.179 4.137 4.320 -0.007 0.000 0.208 452 K C 1.978 178.567 176.600 -0.019 0.000 1.048 452 K CA 1.335 57.595 56.287 -0.045 0.000 0.928 452 K CB -0.223 32.259 32.500 -0.031 0.000 0.713 452 K HN 0.096 nan 8.250 nan 0.000 0.442 453 L N 1.100 122.335 121.223 0.020 0.000 2.046 453 L HA -0.124 4.211 4.340 -0.007 0.000 0.208 453 L C 2.192 179.065 176.870 0.005 0.000 1.077 453 L CA 1.828 56.687 54.840 0.032 0.000 0.747 453 L CB -0.748 41.362 42.059 0.085 0.000 0.896 453 L HN 0.133 nan 8.230 nan 0.000 0.432 454 A N -0.797 122.022 122.820 -0.000 0.000 1.940 454 A HA -0.265 4.051 4.320 -0.007 0.000 0.219 454 A C 2.158 179.699 177.584 -0.071 0.000 1.176 454 A CA 1.954 53.966 52.037 -0.041 0.000 0.631 454 A CB -0.673 18.300 19.000 -0.046 0.000 0.814 454 A HN 0.624 nan 8.150 nan 0.000 0.446 455 E N -0.688 119.470 120.200 -0.070 0.000 2.085 455 E HA -0.237 4.108 4.350 -0.007 0.000 0.194 455 E C 2.091 178.658 176.600 -0.056 0.000 0.994 455 E CA 1.514 57.871 56.400 -0.071 0.000 0.801 455 E CB -0.096 29.564 29.700 -0.067 0.000 0.743 455 E HN 0.534 nan 8.360 nan 0.000 0.453 456 K N 1.324 121.700 120.400 -0.040 0.000 2.057 456 K HA -0.115 4.200 4.320 -0.007 0.000 0.207 456 K C 1.764 178.343 176.600 -0.035 0.000 1.049 456 K CA 1.189 57.459 56.287 -0.029 0.000 0.931 456 K CB -0.283 32.208 32.500 -0.015 0.000 0.714 456 K HN 0.095 nan 8.250 nan 0.000 0.440 457 I N 0.077 120.621 120.570 -0.043 0.000 2.226 457 I HA -0.190 3.976 4.170 -0.007 0.000 0.245 457 I C 2.324 178.393 176.117 -0.080 0.000 1.100 457 I CA 1.430 62.697 61.300 -0.056 0.000 1.374 457 I CB -0.811 37.150 38.000 -0.065 0.000 1.057 457 I HN 0.392 nan 8.210 nan 0.000 0.413 458 G N 0.706 109.446 108.800 -0.100 0.000 2.446 458 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.217 458 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.217 458 G C 1.258 176.114 174.900 -0.072 0.000 1.168 458 G CA 1.088 46.118 45.100 -0.117 0.000 0.771 458 G HN 0.287 nan 8.290 nan 0.000 0.551 459 D N 0.826 121.195 120.400 -0.052 0.000 2.117 459 D HA -0.091 4.544 4.640 -0.007 0.000 0.197 459 D C 2.413 178.706 176.300 -0.011 0.000 0.987 459 D CA 0.739 54.722 54.000 -0.029 0.000 0.829 459 D CB -0.270 40.516 40.800 -0.025 0.000 0.961 459 D HN 0.133 nan 8.370 nan 0.000 0.460 460 N N 0.653 119.344 118.700 -0.014 0.000 2.104 460 N HA -0.104 4.632 4.740 -0.007 0.000 0.190 460 N C 2.095 177.614 175.510 0.015 0.000 1.024 460 N CA 0.422 53.472 53.050 -0.001 0.000 0.853 460 N CB -0.332 38.151 38.487 -0.007 0.000 1.008 460 N HN 0.292 nan 8.380 nan 0.000 0.424 461 I N 1.001 121.570 120.570 -0.001 0.000 2.163 461 I HA -0.264 3.902 4.170 -0.007 0.000 0.243 461 I C 2.015 178.213 176.117 0.134 0.000 1.085 461 I CA 1.079 62.400 61.300 0.034 0.000 1.347 461 I CB -0.228 37.737 38.000 -0.058 0.000 1.044 461 I HN 0.058 nan 8.210 nan 0.000 0.408 462 I N 0.514 121.143 120.570 0.098 0.000 2.179 462 I HA -0.318 3.848 4.170 -0.007 0.000 0.242 462 I C 2.642 178.829 176.117 0.117 0.000 1.088 462 I CA 1.423 62.792 61.300 0.116 0.000 1.357 462 I CB -0.425 37.587 38.000 0.020 0.000 1.051 462 I HN 0.200 nan 8.210 nan 0.000 0.409 463 K N 1.534 121.975 120.400 0.069 0.000 2.057 463 K HA -0.197 4.119 4.320 -0.007 0.000 0.207 463 K C 2.015 178.648 176.600 0.055 0.000 1.049 463 K CA 2.048 58.367 56.287 0.054 0.000 0.931 463 K CB -0.062 32.456 32.500 0.030 0.000 0.714 463 K HN 0.530 nan 8.250 nan 0.000 0.440 464 I N -3.785 116.821 120.570 0.061 0.000 3.939 464 I HA 0.142 4.307 4.170 -0.007 0.000 0.313 464 I C 1.530 177.685 176.117 0.064 0.000 1.274 464 I CA -0.135 61.194 61.300 0.049 0.000 1.301 464 I CB 0.378 38.400 38.000 0.036 0.000 1.105 464 I HN -0.091 nan 8.210 nan 0.000 0.427 465 R N -0.486 120.082 120.500 0.113 0.000 2.344 465 R HA 0.176 4.512 4.340 -0.007 0.000 0.209 465 R C -0.257 176.125 176.300 0.137 0.000 0.886 465 R CA -0.206 55.989 56.100 0.157 0.000 1.040 465 R CB 0.303 30.737 30.300 0.223 0.000 1.114 465 R HN 0.227 nan 8.270 nan 0.000 0.547 466 Y N 2.201 122.430 120.300 -0.119 0.000 2.585 466 Y HA 0.324 4.870 4.550 -0.008 0.000 0.354 466 Y C -0.565 175.201 175.900 -0.224 0.000 1.024 466 Y CA -0.746 57.089 58.100 -0.442 0.000 1.321 466 Y CB -0.066 38.124 38.460 -0.450 0.000 1.151 466 Y HN -0.088 nan 8.280 nan 0.000 0.525 467 I N 5.498 125.827 120.570 -0.401 0.000 2.499 467 I HA 0.176 4.341 4.170 -0.007 0.000 0.288 467 I C -0.428 175.538 176.117 -0.251 0.000 1.048 467 I CA -0.877 60.267 61.300 -0.260 0.000 1.062 467 I CB 1.756 39.699 38.000 -0.095 0.000 1.238 467 I HN 0.427 nan 8.210 nan 0.000 0.426 468 D N 5.161 125.417 120.400 -0.238 0.000 2.737 468 D HA -0.204 4.432 4.640 -0.007 0.000 0.233 468 D C 1.148 177.398 176.300 -0.084 0.000 1.155 468 D CA 1.884 55.808 54.000 -0.127 0.000 0.667 468 D CB -0.865 39.918 40.800 -0.029 0.000 1.060 468 D HN 1.151 nan 8.370 nan 0.000 0.427 469 G N -2.058 106.476 108.800 -0.444 0.000 2.179 469 G HA2 -0.325 3.630 3.960 -0.007 0.000 0.260 469 G HA3 -0.325 3.630 3.960 -0.007 0.000 0.260 469 G C 0.256 174.994 174.900 -0.270 0.000 0.977 469 G CA 0.411 45.269 45.100 -0.404 0.000 0.641 469 G HN 0.465 nan 8.290 nan 0.000 0.533 470 F N -1.333 118.492 119.950 -0.209 0.000 2.639 470 F HA 0.817 5.339 4.527 -0.008 0.000 0.339 470 F C 0.003 175.675 175.800 -0.214 0.000 1.071 470 F CA -1.378 56.669 58.000 0.078 0.000 0.994 470 F CB 1.212 40.316 39.000 0.173 0.000 1.341 470 F HN -0.096 nan 8.300 nan 0.000 0.498 471 F N 2.100 122.217 119.950 0.278 0.000 2.427 471 F HA 0.620 5.143 4.527 -0.008 0.000 0.346 471 F C -0.193 175.670 175.800 0.105 0.000 1.120 471 F CA -0.471 57.579 58.000 0.083 0.000 1.033 471 F CB 1.309 40.220 39.000 -0.149 0.000 1.126 471 F HN 0.008 nan 8.300 nan 0.000 0.462 472 M N 1.910 121.645 119.600 0.225 0.000 2.501 472 M HA 0.426 4.902 4.480 -0.007 0.000 0.293 472 M C 0.497 176.866 176.300 0.115 0.000 1.192 472 M CA -0.796 54.595 55.300 0.151 0.000 0.886 472 M CB 2.321 34.988 32.600 0.111 0.000 1.710 472 M HN 0.640 nan 8.290 nan 0.000 0.457 473 A N 1.047 123.920 122.820 0.089 0.000 2.119 473 A HA 0.106 4.422 4.320 -0.007 0.000 0.217 473 A C 0.808 178.426 177.584 0.058 0.000 1.153 473 A CA 1.344 53.422 52.037 0.067 0.000 0.692 473 A CB 0.003 19.039 19.000 0.060 0.000 0.799 473 A HN 0.719 nan 8.150 nan 0.000 0.458 474 S N -1.994 113.739 115.700 0.056 0.000 2.537 474 S HA 0.366 4.831 4.470 -0.007 0.000 0.270 474 S C 0.721 175.338 174.600 0.029 0.000 1.142 474 S CA 0.242 58.465 58.200 0.038 0.000 0.870 474 S CB 1.210 64.430 63.200 0.033 0.000 1.112 474 S HN 0.490 nan 8.310 nan 0.000 0.466 475 S N 2.036 117.745 115.700 0.015 0.000 2.500 475 S HA -0.037 4.428 4.470 -0.007 0.000 0.239 475 S C 0.663 175.256 174.600 -0.012 0.000 0.989 475 S CA 0.875 59.074 58.200 -0.001 0.000 0.951 475 S CB -0.331 62.865 63.200 -0.007 0.000 0.759 475 S HN 0.764 nan 8.310 nan 0.000 0.523 476 D N 0.799 121.195 120.400 -0.007 0.000 2.350 476 D HA 0.086 4.722 4.640 -0.007 0.000 0.213 476 D C 0.375 176.660 176.300 -0.025 0.000 1.031 476 D CA 0.131 54.120 54.000 -0.019 0.000 0.861 476 D CB 0.116 40.909 40.800 -0.012 0.000 0.926 476 D HN 0.211 nan 8.370 nan 0.000 0.520 477 R N 1.392 121.889 120.500 -0.005 0.000 2.570 477 R HA 0.018 4.354 4.340 -0.007 0.000 0.277 477 R C 1.279 177.541 176.300 -0.062 0.000 1.039 477 R CA 0.129 56.233 56.100 0.006 0.000 1.065 477 R CB 0.863 31.204 30.300 0.069 0.000 0.964 477 R HN 0.095 nan 8.270 nan 0.000 0.428 478 Q N 2.188 121.913 119.800 -0.126 0.000 2.046 478 Q HA -0.076 4.259 4.340 -0.007 0.000 0.200 478 Q C -0.421 175.258 176.000 -0.535 0.000 0.975 478 Q CA 1.718 57.286 55.803 -0.392 0.000 0.836 478 Q CB 0.146 28.549 28.738 -0.560 0.000 0.896 478 Q HN 0.545 nan 8.270 nan 0.000 0.428 479 Y N -0.906 119.411 120.300 0.028 0.000 2.446 479 Y HA 0.704 5.250 4.550 -0.006 0.000 0.345 479 Y C -0.420 175.612 175.900 0.220 0.000 0.984 479 Y CA -1.173 56.970 58.100 0.072 0.000 1.058 479 Y CB 1.734 40.195 38.460 0.002 0.000 1.220 479 Y HN 0.031 nan 8.280 nan 0.000 0.455 480 A N 1.586 124.578 122.820 0.287 0.000 2.306 480 A HA 0.444 4.760 4.320 -0.007 0.000 0.314 480 A C -0.944 176.843 177.584 0.337 0.000 1.164 480 A CA -0.553 51.635 52.037 0.253 0.000 0.822 480 A CB 0.526 19.601 19.000 0.125 0.000 1.130 480 A HN 0.680 nan 8.150 nan 0.000 0.496 481 D N 1.813 122.267 120.400 0.089 0.000 2.274 481 D HA 0.260 4.896 4.640 -0.007 0.000 0.239 481 D C 1.302 177.687 176.300 0.140 0.000 1.104 481 D CA -0.104 53.770 54.000 -0.211 0.000 0.840 481 D CB 1.597 41.929 40.800 -0.779 0.000 1.100 481 D HN 0.370 nan 8.370 nan 0.000 0.477 482 V N 1.358 121.411 119.914 0.231 0.000 3.078 482 V HA -0.060 4.055 4.120 -0.007 0.000 0.265 482 V C 1.146 177.392 176.094 0.253 0.000 1.122 482 V CA 1.308 63.809 62.300 0.335 0.000 1.141 482 V CB -0.301 31.689 31.823 0.279 0.000 0.735 482 V HN 0.368 nan 8.190 nan 0.000 0.498 483 D N 0.920 121.390 120.400 0.116 0.000 2.325 483 D HA 0.357 4.992 4.640 -0.007 0.000 0.225 483 D C 1.063 177.396 176.300 0.054 0.000 1.096 483 D CA 0.571 54.615 54.000 0.073 0.000 0.844 483 D CB -0.114 40.691 40.800 0.008 0.000 0.925 483 D HN 0.735 nan 8.370 nan 0.000 0.513 484 A N 0.618 123.481 122.820 0.072 0.000 2.565 484 A HA 0.106 4.422 4.320 -0.007 0.000 0.237 484 A C 1.442 178.987 177.584 -0.065 0.000 1.053 484 A CA 0.081 52.114 52.037 -0.007 0.000 0.755 484 A CB -0.248 18.775 19.000 0.038 0.000 0.980 484 A HN 0.462 nan 8.150 nan 0.000 0.506 485 I N -0.852 119.644 120.570 -0.124 0.000 3.728 485 I HA 0.087 4.253 4.170 -0.007 0.000 0.307 485 I C 1.291 177.202 176.117 -0.345 0.000 1.276 485 I CA 0.567 61.785 61.300 -0.136 0.000 1.285 485 I CB -0.242 37.665 38.000 -0.155 0.000 1.038 485 I HN 0.644 nan 8.210 nan 0.000 0.445 486 E N 2.873 122.780 120.200 -0.488 0.000 2.065 486 E HA -0.180 4.166 4.350 -0.007 0.000 0.201 486 E C -0.488 175.580 176.600 -0.886 0.000 1.016 486 E CA 2.446 58.407 56.400 -0.733 0.000 0.818 486 E CB -1.625 27.530 29.700 -0.908 0.000 0.749 486 E HN 0.514 nan 8.360 nan 0.000 0.453 487 P HA -0.173 nan 4.420 nan 0.000 0.221 487 P C 1.064 178.187 177.300 -0.295 0.000 1.150 487 P CA 1.098 63.776 63.100 -0.703 0.000 0.800 487 P CB -0.000 31.366 31.700 -0.556 0.000 0.787 488 Y N 1.844 121.930 120.300 -0.356 0.000 2.163 488 Y HA -0.041 4.505 4.550 -0.007 0.000 0.288 488 Y C 2.604 178.303 175.900 -0.335 0.000 1.136 488 Y CA 0.856 58.842 58.100 -0.189 0.000 1.147 488 Y CB -1.329 37.105 38.460 -0.044 0.000 0.987 488 Y HN -0.076 nan 8.280 nan 0.000 0.509 489 A N 0.269 122.715 122.820 -0.624 0.000 1.902 489 A HA -0.167 4.148 4.320 -0.007 0.000 0.217 489 A C 2.461 179.698 177.584 -0.578 0.000 1.181 489 A CA 1.780 53.091 52.037 -1.209 0.000 0.623 489 A CB -1.171 17.020 19.000 -1.348 0.000 0.818 489 A HN 0.507 nan 8.150 nan 0.000 0.443 490 L N -0.744 120.221 121.223 -0.430 0.000 2.046 490 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 490 L C 2.587 179.350 176.870 -0.179 0.000 1.077 490 L CA 1.119 55.786 54.840 -0.288 0.000 0.747 490 L CB -0.546 41.342 42.059 -0.284 0.000 0.896 490 L HN 0.382 nan 8.230 nan 0.000 0.432 491 L N -0.530 120.615 121.223 -0.130 0.000 2.083 491 L HA -0.192 4.144 4.340 -0.007 0.000 0.209 491 L C 2.877 179.750 176.870 0.006 0.000 1.083 491 L CA 1.098 55.912 54.840 -0.044 0.000 0.752 491 L CB -0.677 41.374 42.059 -0.014 0.000 0.899 491 L HN 0.251 nan 8.230 nan 0.000 0.433 492 A N -0.061 122.774 122.820 0.025 0.000 1.902 492 A HA -0.230 4.086 4.320 -0.007 0.000 0.217 492 A C 2.185 179.777 177.584 0.013 0.000 1.181 492 A CA 1.604 53.688 52.037 0.079 0.000 0.623 492 A CB -0.639 18.442 19.000 0.135 0.000 0.818 492 A HN 0.319 nan 8.150 nan 0.000 0.443 493 L N 0.033 121.208 121.223 -0.080 0.000 2.017 493 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 493 L C 2.275 179.119 176.870 -0.044 0.000 1.073 493 L CA 2.850 57.642 54.840 -0.079 0.000 0.745 493 L CB -0.813 41.166 42.059 -0.133 0.000 0.894 493 L HN 0.489 nan 8.230 nan 0.000 0.432 494 E N -0.201 119.973 120.200 -0.044 0.000 2.085 494 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 494 E C 2.083 178.690 176.600 0.012 0.000 0.994 494 E CA 1.569 57.955 56.400 -0.022 0.000 0.801 494 E CB -0.401 29.282 29.700 -0.028 0.000 0.743 494 E HN 0.558 nan 8.360 nan 0.000 0.453 495 A N -0.063 122.778 122.820 0.035 0.000 1.902 495 A HA -0.202 4.113 4.320 -0.007 0.000 0.217 495 A C 2.451 180.087 177.584 0.087 0.000 1.181 495 A CA 2.051 54.129 52.037 0.069 0.000 0.623 495 A CB -1.135 17.922 19.000 0.096 0.000 0.818 495 A HN 0.345 nan 8.150 nan 0.000 0.443 496 S N -0.483 115.271 115.700 0.090 0.000 2.356 496 S HA -0.111 4.354 4.470 -0.007 0.000 0.223 496 S C 1.906 176.555 174.600 0.082 0.000 1.032 496 S CA 1.551 59.827 58.200 0.125 0.000 1.005 496 S CB -0.481 62.785 63.200 0.109 0.000 0.867 496 S HN 0.479 nan 8.310 nan 0.000 0.449 497 L N 0.516 121.751 121.223 0.020 0.000 2.201 497 L HA 0.053 4.388 4.340 -0.007 0.000 0.212 497 L C 2.494 179.381 176.870 0.028 0.000 1.105 497 L CA 1.013 55.854 54.840 0.001 0.000 0.775 497 L CB -0.289 41.753 42.059 -0.028 0.000 0.913 497 L HN 0.216 nan 8.230 nan 0.000 0.440 498 R N 0.041 120.565 120.500 0.039 0.000 2.317 498 R HA 0.087 4.422 4.340 -0.007 0.000 0.208 498 R C 0.011 176.347 176.300 0.060 0.000 0.914 498 R CA 0.003 56.130 56.100 0.044 0.000 1.060 498 R CB -0.162 30.162 30.300 0.041 0.000 1.015 498 R HN 0.391 nan 8.270 nan 0.000 0.498 499 N N 1.056 119.804 118.700 0.080 0.000 2.735 499 N HA -0.197 4.538 4.740 -0.007 0.000 0.248 499 N C -0.971 174.595 175.510 0.093 0.000 1.083 499 N CA 0.685 53.791 53.050 0.094 0.000 0.703 499 N CB -0.460 38.072 38.487 0.075 0.000 1.005 499 N HN 0.204 nan 8.380 nan 0.000 0.550 500 K N -0.463 119.997 120.400 0.099 0.000 3.206 500 K HA 0.154 4.469 4.320 -0.007 0.000 0.180 500 K C -1.880 174.791 176.600 0.118 0.000 1.088 500 K CA -1.304 55.042 56.287 0.098 0.000 0.872 500 K CB 1.216 33.764 32.500 0.081 0.000 0.976 500 K HN 0.047 nan 8.250 nan 0.000 0.564 501 P HA -0.257 nan 4.420 nan 0.000 0.218 501 P C 1.159 178.541 177.300 0.138 0.000 1.148 501 P CA 1.244 64.443 63.100 0.164 0.000 0.822 501 P CB 0.318 32.151 31.700 0.223 0.000 0.784 502 Q N 0.344 120.220 119.800 0.126 0.000 2.488 502 Q HA -0.005 4.331 4.340 -0.007 0.000 0.211 502 Q C 1.735 177.807 176.000 0.120 0.000 0.967 502 Q CA 1.454 57.327 55.803 0.117 0.000 0.926 502 Q CB -1.204 27.596 28.738 0.103 0.000 0.992 502 Q HN 0.169 nan 8.270 nan 0.000 0.506 503 A N 0.537 123.426 122.820 0.114 0.000 2.067 503 A HA 0.159 4.474 4.320 -0.007 0.000 0.219 503 A C 0.832 178.485 177.584 0.115 0.000 1.158 503 A CA 0.710 52.812 52.037 0.108 0.000 0.661 503 A CB 0.229 19.284 19.000 0.091 0.000 0.801 503 A HN 0.170 nan 8.150 nan 0.000 0.452 504 V N -0.303 119.689 119.914 0.130 0.000 2.540 504 V HA 0.606 4.722 4.120 -0.007 0.000 0.302 504 V C 0.460 176.657 176.094 0.172 0.000 1.035 504 V CA -0.964 61.415 62.300 0.133 0.000 0.873 504 V CB 1.138 33.061 31.823 0.168 0.000 0.992 504 V HN 0.453 nan 8.190 nan 0.000 0.428 505 A N 6.523 129.420 122.820 0.129 0.000 2.520 505 A HA 0.487 4.803 4.320 -0.007 0.000 0.235 505 A C -2.238 175.492 177.584 0.244 0.000 1.065 505 A CA -0.641 51.494 52.037 0.163 0.000 0.764 505 A CB -0.500 18.489 19.000 -0.018 0.000 1.002 505 A HN 0.691 nan 8.150 nan 0.000 0.502 506 P HA 0.076 nan 4.420 nan 0.000 0.265 506 P C -0.643 176.723 177.300 0.110 0.000 1.193 506 P CA 0.286 63.462 63.100 0.127 0.000 0.765 506 P CB 0.114 31.859 31.700 0.075 0.000 0.823 507 F N 4.357 124.178 119.950 -0.215 0.000 2.421 507 F HA 0.244 4.766 4.527 -0.008 0.000 0.358 507 F C 0.367 175.938 175.800 -0.381 0.000 1.115 507 F CA -0.195 57.499 58.000 -0.510 0.000 1.160 507 F CB 0.207 38.407 39.000 -1.332 0.000 1.123 507 F HN 0.180 nan 8.300 nan 0.000 0.508 508 L N 4.751 125.447 121.223 -0.880 0.000 2.808 508 L HA 0.165 4.500 4.340 -0.007 0.000 0.246 508 L C 0.555 176.974 176.870 -0.752 0.000 1.153 508 L CA -0.181 54.227 54.840 -0.719 0.000 0.956 508 L CB -0.426 41.244 42.059 -0.648 0.000 1.270 508 L HN 0.746 nan 8.230 nan 0.000 0.528 509 N N 1.639 119.412 118.700 -1.546 0.000 2.758 509 N HA -0.139 4.597 4.740 -0.007 0.000 0.248 509 N C 0.221 175.545 175.510 -0.310 0.000 1.076 509 N CA 0.789 53.307 53.050 -0.887 0.000 0.696 509 N CB -0.851 37.366 38.487 -0.450 0.000 0.979 509 N HN 0.479 nan 8.380 nan 0.000 0.550 510 G N -0.729 107.947 108.800 -0.208 0.000 2.507 510 G HA2 0.782 4.738 3.960 -0.007 0.000 0.271 510 G HA3 0.782 4.738 3.960 -0.007 0.000 0.271 510 G C -0.241 174.593 174.900 -0.110 0.000 1.189 510 G CA 0.265 45.263 45.100 -0.169 0.000 0.859 510 G HN 0.840 nan 8.290 nan 0.000 0.542 511 A N -0.466 122.267 122.820 -0.145 0.000 2.601 511 A HA 0.869 5.185 4.320 -0.007 0.000 0.291 511 A C -0.050 177.478 177.584 -0.093 0.000 1.075 511 A CA -0.022 51.965 52.037 -0.083 0.000 0.671 511 A CB 1.063 20.041 19.000 -0.037 0.000 1.277 511 A HN 1.711 nan 8.150 nan 0.000 0.417 512 G N -0.982 107.787 108.800 -0.051 0.000 2.552 512 G HA2 0.906 4.861 3.960 -0.007 0.000 0.324 512 G HA3 0.906 4.861 3.960 -0.007 0.000 0.324 512 G C -0.712 174.281 174.900 0.155 0.000 1.217 512 G CA -0.240 44.852 45.100 -0.013 0.000 0.989 512 G HN 1.877 nan 8.290 nan 0.000 0.490 513 F N -1.862 118.019 119.950 -0.116 0.000 2.713 513 F HA 0.791 5.315 4.527 -0.004 0.000 0.311 513 F C -0.968 174.773 175.800 -0.099 0.000 1.141 513 F CA -1.071 56.889 58.000 -0.067 0.000 0.939 513 F CB 1.792 40.754 39.000 -0.063 0.000 1.325 513 F HN 0.545 nan 8.300 nan 0.000 0.453 514 T N 1.249 115.616 114.554 -0.313 0.000 2.921 514 T HA 0.471 4.817 4.350 -0.007 0.000 0.297 514 T C -1.696 172.828 174.700 -0.293 0.000 1.013 514 T CA -0.626 61.164 62.100 -0.516 0.000 0.990 514 T CB 1.859 70.460 68.868 -0.445 0.000 1.023 514 T HN 0.834 nan 8.240 nan 0.000 0.447 515 E N 1.235 121.202 120.200 -0.390 0.000 2.331 515 E HA 0.693 5.039 4.350 -0.007 0.000 0.275 515 E C -0.555 176.102 176.600 0.095 0.000 0.895 515 E CA -0.652 55.761 56.400 0.023 0.000 0.753 515 E CB 1.781 31.591 29.700 0.182 0.000 1.216 515 E HN 0.960 nan 8.360 nan 0.000 0.434 516 G N 1.226 110.238 108.800 0.354 0.000 2.321 516 G HA2 0.480 4.435 3.960 -0.007 0.000 0.296 516 G HA3 0.480 4.435 3.960 -0.007 0.000 0.296 516 G C -1.450 173.759 174.900 0.514 0.000 1.287 516 G CA -0.287 45.042 45.100 0.382 0.000 0.846 516 G HN 0.617 nan 8.290 nan 0.000 0.508 517 A N -0.712 122.359 122.820 0.419 0.000 2.401 517 A HA 0.668 4.984 4.320 -0.007 0.000 0.259 517 A C -0.973 176.848 177.584 0.395 0.000 1.103 517 A CA -0.070 52.170 52.037 0.339 0.000 0.789 517 A CB 0.335 19.477 19.000 0.236 0.000 1.035 517 A HN 1.586 nan 8.150 nan 0.000 0.491 518 Y N 2.292 122.598 120.300 0.010 0.000 2.391 518 Y HA 0.487 5.034 4.550 -0.005 0.000 0.341 518 Y C 0.334 176.118 175.900 -0.192 0.000 0.965 518 Y CA -0.836 57.078 58.100 -0.311 0.000 1.067 518 Y CB 1.207 39.275 38.460 -0.652 0.000 1.199 518 Y HN 0.776 nan 8.280 nan 0.000 0.450 519 R N 7.012 127.271 120.500 -0.401 0.000 2.316 519 R HA 0.248 4.583 4.340 -0.007 0.000 0.314 519 R C -0.701 175.521 176.300 -0.130 0.000 1.069 519 R CA -0.426 55.555 56.100 -0.198 0.000 0.959 519 R CB 0.418 30.604 30.300 -0.191 0.000 0.987 519 R HN 0.713 nan 8.270 nan 0.000 0.446 520 M N 2.714 122.315 119.600 0.002 0.000 2.197 520 M HA 0.058 4.534 4.480 -0.007 0.000 0.305 520 M C 0.996 177.295 176.300 -0.002 0.000 1.162 520 M CA -0.103 55.217 55.300 0.034 0.000 1.099 520 M CB 0.508 33.130 32.600 0.037 0.000 1.430 520 M HN 0.572 nan 8.290 nan 0.000 0.481 521 D N 1.043 121.448 120.400 0.007 0.000 2.149 521 D HA -0.163 4.472 4.640 -0.007 0.000 0.198 521 D C 1.042 177.340 176.300 -0.003 0.000 0.990 521 D CA 1.397 55.395 54.000 -0.002 0.000 0.839 521 D CB -0.141 40.661 40.800 0.003 0.000 0.948 521 D HN 0.607 nan 8.370 nan 0.000 0.460 522 D N -0.953 119.448 120.400 0.001 0.000 2.336 522 D HA 0.056 4.691 4.640 -0.007 0.000 0.229 522 D C 1.493 177.794 176.300 0.003 0.000 1.061 522 D CA 0.863 54.864 54.000 0.002 0.000 0.875 522 D CB -0.081 40.722 40.800 0.005 0.000 0.904 522 D HN 0.261 nan 8.370 nan 0.000 0.525 523 G N 0.276 109.075 108.800 -0.001 0.000 2.217 523 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.246 523 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.246 523 G C 0.448 175.352 174.900 0.007 0.000 0.990 523 G CA 0.398 45.498 45.100 -0.001 0.000 0.627 523 G HN 0.814 nan 8.290 nan 0.000 0.522 524 S N 0.126 115.833 115.700 0.012 0.000 2.593 524 S HA 0.698 5.163 4.470 -0.007 0.000 0.269 524 S C 0.416 175.033 174.600 0.029 0.000 1.334 524 S CA 0.497 58.710 58.200 0.022 0.000 1.015 524 S CB 1.938 65.152 63.200 0.023 0.000 0.912 524 S HN 1.901 nan 8.310 nan 0.000 0.541 525 A N 1.985 124.830 122.820 0.042 0.000 2.252 525 A HA 0.482 4.797 4.320 -0.007 0.000 0.309 525 A C 0.338 177.964 177.584 0.070 0.000 1.285 525 A CA -0.783 51.290 52.037 0.060 0.000 0.900 525 A CB 0.068 19.113 19.000 0.075 0.000 1.157 525 A HN 0.857 nan 8.150 nan 0.000 0.536 526 R N 3.329 123.879 120.500 0.083 0.000 2.248 526 R HA 0.377 4.712 4.340 -0.007 0.000 0.337 526 R C -0.038 176.324 176.300 0.105 0.000 1.106 526 R CA -0.300 55.845 56.100 0.075 0.000 0.959 526 R CB 0.052 30.382 30.300 0.050 0.000 1.075 526 R HN 0.702 nan 8.270 nan 0.000 0.480 527 V N 1.872 121.847 119.914 0.101 0.000 2.924 527 V HA 0.176 4.291 4.120 -0.007 0.000 0.305 527 V C 0.563 176.738 176.094 0.135 0.000 1.073 527 V CA -0.212 62.166 62.300 0.130 0.000 1.098 527 V CB 1.520 33.411 31.823 0.113 0.000 1.000 527 V HN 0.965 nan 8.190 nan 0.000 0.484 528 S N 0.864 116.673 115.700 0.183 0.000 3.641 528 S HA -0.169 4.297 4.470 -0.007 0.000 0.346 528 S C 0.521 175.226 174.600 0.174 0.000 1.074 528 S CA 1.066 59.380 58.200 0.190 0.000 1.026 528 S CB -2.280 61.003 63.200 0.138 0.000 0.908 528 S HN 1.233 nan 8.310 nan 0.000 0.479 529 T N 2.528 117.204 114.554 0.204 0.000 2.884 529 T HA 0.394 4.740 4.350 -0.007 0.000 0.298 529 T C 0.623 175.494 174.700 0.285 0.000 0.998 529 T CA -0.111 62.062 62.100 0.122 0.000 1.124 529 T CB 0.593 69.431 68.868 -0.050 0.000 0.931 529 T HN 0.308 nan 8.240 nan 0.000 0.531 530 R N 1.762 122.367 120.500 0.175 0.000 2.637 530 R HA 0.251 4.586 4.340 -0.007 0.000 0.291 530 R C 0.742 177.153 176.300 0.185 0.000 0.963 530 R CA -0.848 55.413 56.100 0.267 0.000 0.901 530 R CB 1.261 31.698 30.300 0.228 0.000 1.160 530 R HN 0.692 nan 8.270 nan 0.000 0.457 531 D N 1.841 122.412 120.400 0.285 0.000 2.190 531 D HA -0.229 4.406 4.640 -0.007 0.000 0.200 531 D C 0.579 176.985 176.300 0.177 0.000 0.992 531 D CA 1.589 55.683 54.000 0.157 0.000 0.854 531 D CB -0.206 40.711 40.800 0.194 0.000 0.936 531 D HN 0.495 nan 8.370 nan 0.000 0.462 532 N N 0.773 119.621 118.700 0.247 0.000 2.094 532 N HA -0.176 4.560 4.740 -0.007 0.000 0.191 532 N C 1.640 177.241 175.510 0.151 0.000 1.023 532 N CA 1.750 54.942 53.050 0.236 0.000 0.857 532 N CB -0.177 38.397 38.487 0.145 0.000 1.013 532 N HN 0.431 nan 8.380 nan 0.000 0.426 533 E N 0.381 120.612 120.200 0.051 0.000 2.106 533 E HA -0.101 4.245 4.350 -0.007 0.000 0.192 533 E C 1.884 178.444 176.600 -0.067 0.000 0.984 533 E CA 0.682 57.070 56.400 -0.020 0.000 0.806 533 E CB -0.131 29.522 29.700 -0.079 0.000 0.750 533 E HN 0.369 nan 8.360 nan 0.000 0.458 534 L N -0.123 120.999 121.223 -0.168 0.000 2.083 534 L HA -0.156 4.180 4.340 -0.007 0.000 0.209 534 L C 2.018 178.799 176.870 -0.148 0.000 1.083 534 L CA 0.888 55.562 54.840 -0.277 0.000 0.752 534 L CB -0.252 41.485 42.059 -0.536 0.000 0.899 534 L HN 0.097 nan 8.230 nan 0.000 0.433 535 F N -0.633 119.335 119.950 0.031 0.000 2.661 535 F HA -0.035 4.487 4.527 -0.008 0.000 0.298 535 F C 1.990 177.833 175.800 0.071 0.000 1.137 535 F CA 0.716 58.767 58.000 0.085 0.000 1.454 535 F CB -0.254 38.788 39.000 0.069 0.000 1.103 535 F HN -0.036 nan 8.300 nan 0.000 0.577 536 L N -0.726 120.608 121.223 0.185 0.000 2.446 536 L HA 0.071 4.406 4.340 -0.007 0.000 0.219 536 L C 0.649 177.561 176.870 0.070 0.000 1.116 536 L CA 0.040 54.948 54.840 0.113 0.000 0.844 536 L CB -0.160 41.942 42.059 0.072 0.000 0.970 536 L HN -0.063 nan 8.230 nan 0.000 0.457 537 L N 1.014 122.270 121.223 0.056 0.000 2.456 537 L HA 0.032 4.368 4.340 -0.007 0.000 0.272 537 L C 0.127 177.004 176.870 0.012 0.000 1.189 537 L CA -0.011 54.841 54.840 0.020 0.000 0.846 537 L CB 0.063 42.127 42.059 0.008 0.000 1.111 537 L HN 0.192 nan 8.230 nan 0.000 0.475 538 N N 0.782 119.475 118.700 -0.011 0.000 2.476 538 N HA 0.302 5.037 4.740 -0.007 0.000 0.276 538 N C -0.581 174.894 175.510 -0.058 0.000 1.204 538 N CA -0.646 52.386 53.050 -0.029 0.000 0.974 538 N CB 1.418 39.894 38.487 -0.018 0.000 1.204 538 N HN 0.157 nan 8.380 nan 0.000 0.543 539 V N 0.741 120.610 119.914 -0.074 0.000 2.617 539 V HA 0.178 4.294 4.120 -0.007 0.000 0.304 539 V C 1.543 177.602 176.094 -0.059 0.000 1.040 539 V CA 1.393 63.641 62.300 -0.088 0.000 1.149 539 V CB -0.007 31.765 31.823 -0.084 0.000 0.914 539 V HN 1.021 nan 8.190 nan 0.000 0.487 540 G N 3.453 112.219 108.800 -0.058 0.000 2.199 540 G HA2 -0.201 3.754 3.960 -0.007 0.000 0.254 540 G HA3 -0.201 3.754 3.960 -0.007 0.000 0.254 540 G C 0.035 174.916 174.900 -0.032 0.000 0.982 540 G CA 0.205 45.282 45.100 -0.039 0.000 0.632 540 G HN 0.688 nan 8.290 nan 0.000 0.529 541 E N 0.513 120.693 120.200 -0.035 0.000 2.283 541 E HA 0.629 4.975 4.350 -0.007 0.000 0.271 541 E C 0.003 176.585 176.600 -0.031 0.000 1.031 541 E CA -0.390 55.993 56.400 -0.029 0.000 0.868 541 E CB 1.130 30.814 29.700 -0.027 0.000 1.094 541 E HN 0.310 nan 8.360 nan 0.000 0.401 542 K N 1.411 121.792 120.400 -0.033 0.000 2.395 542 K HA 0.412 4.728 4.320 -0.007 0.000 0.247 542 K C -0.471 176.092 176.600 -0.061 0.000 0.973 542 K CA -0.898 55.364 56.287 -0.042 0.000 0.828 542 K CB 1.627 34.111 32.500 -0.027 0.000 1.272 542 K HN 0.310 nan 8.250 nan 0.000 0.439 543 L N 2.687 123.850 121.223 -0.100 0.000 2.559 543 L HA -0.064 4.272 4.340 -0.007 0.000 0.282 543 L C 0.464 177.291 176.870 -0.072 0.000 1.232 543 L CA 0.296 55.064 54.840 -0.121 0.000 0.885 543 L CB -0.012 41.921 42.059 -0.210 0.000 1.131 543 L HN 0.336 nan 8.230 nan 0.000 0.498 544 Q N 3.146 122.910 119.800 -0.059 0.000 2.215 544 Q HA 0.446 4.782 4.340 -0.007 0.000 0.256 544 Q C -2.148 173.834 176.000 -0.031 0.000 0.972 544 Q CA -2.190 53.591 55.803 -0.037 0.000 0.889 544 Q CB 0.788 29.509 28.738 -0.029 0.000 1.281 544 Q HN 0.318 nan 8.270 nan 0.000 0.456 545 P HA -0.035 nan 4.420 nan 0.000 0.263 545 P C -0.499 176.794 177.300 -0.011 0.000 1.175 545 P CA 0.277 63.370 63.100 -0.010 0.000 0.761 545 P CB 0.400 32.096 31.700 -0.005 0.000 0.794 546 N N 0.000 118.697 118.700 -0.006 0.000 1.763 546 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 546 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 546 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 546 N HN 0.000 nan 8.380 nan 0.000 0.667