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 2xq5_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.198 177.300 -0.170 0.000 1.155 7 P CA 0.000 63.141 63.100 0.069 0.000 0.800 7 P CB 0.000 31.759 31.700 0.099 0.000 0.726 8 P HA 0.277 nan 4.420 nan 0.000 0.277 8 P C -2.438 174.365 177.300 -0.828 0.000 1.240 8 P CA -1.824 60.443 63.100 -1.388 0.000 0.798 8 P CB -0.093 31.067 31.700 -0.900 0.000 0.979 9 P HA 0.161 nan 4.420 nan 0.000 0.269 9 P C 0.210 177.338 177.300 -0.285 0.000 1.263 9 P CA 0.104 62.964 63.100 -0.401 0.000 0.813 9 P CB -0.046 31.497 31.700 -0.261 0.000 0.868 10 I N 2.573 123.027 120.570 -0.194 0.000 2.742 10 I HA 0.121 4.296 4.170 0.008 0.000 0.287 10 I C 1.091 177.147 176.117 -0.102 0.000 1.186 10 I CA 0.367 61.586 61.300 -0.136 0.000 1.417 10 I CB -0.104 37.838 38.000 -0.097 0.000 1.377 10 I HN 0.374 nan 8.210 nan 0.000 0.556 11 A N 5.471 128.234 122.820 -0.095 0.000 2.443 11 A HA 0.584 4.908 4.320 0.008 0.000 0.278 11 A C 0.057 177.610 177.584 -0.052 0.000 1.252 11 A CA -0.605 51.391 52.037 -0.067 0.000 0.816 11 A CB 1.167 20.125 19.000 -0.070 0.000 1.369 11 A HN 0.674 nan 8.150 nan 0.000 0.446 12 D N -0.640 119.737 120.400 -0.038 0.000 2.449 12 D HA 0.232 4.876 4.640 0.008 0.000 0.210 12 D C -0.120 176.163 176.300 -0.029 0.000 1.094 12 D CA 0.569 54.550 54.000 -0.031 0.000 0.846 12 D CB 0.880 41.666 40.800 -0.024 0.000 1.003 12 D HN 0.446 nan 8.370 nan 0.000 0.504 13 E N -0.251 119.931 120.200 -0.029 0.000 2.425 13 E HA 0.341 4.696 4.350 0.008 0.000 0.272 13 E C -2.674 173.910 176.600 -0.028 0.000 1.061 13 E CA -1.759 54.626 56.400 -0.027 0.000 0.877 13 E CB 0.615 30.303 29.700 -0.020 0.000 1.590 13 E HN -0.281 nan 8.360 nan 0.000 0.462 14 P HA 0.027 nan 4.420 nan 0.000 0.257 14 P C -0.257 177.037 177.300 -0.011 0.000 1.189 14 P CA -0.077 63.010 63.100 -0.022 0.000 0.780 14 P CB -0.150 31.538 31.700 -0.020 0.000 0.772 15 L N 4.470 125.686 121.223 -0.012 0.000 2.477 15 L HA 0.160 4.504 4.340 0.008 0.000 0.272 15 L C 0.042 176.936 176.870 0.041 0.000 1.157 15 L CA 0.851 55.700 54.840 0.016 0.000 0.889 15 L CB -0.118 41.941 42.059 0.000 0.000 1.158 15 L HN 0.187 nan 8.230 nan 0.000 0.473 16 T N 5.288 119.880 114.554 0.063 0.000 2.761 16 T HA 0.383 4.737 4.350 0.008 0.000 0.296 16 T C -0.260 174.517 174.700 0.128 0.000 0.934 16 T CA -0.242 61.900 62.100 0.071 0.000 1.091 16 T CB 0.507 69.409 68.868 0.057 0.000 0.896 16 T HN 0.454 nan 8.240 nan 0.000 0.515 17 V N 6.334 126.313 119.914 0.108 0.000 2.394 17 V HA 0.325 4.449 4.120 0.008 0.000 0.282 17 V C 0.317 176.494 176.094 0.137 0.000 1.031 17 V CA -0.996 61.395 62.300 0.152 0.000 0.881 17 V CB 1.350 33.205 31.823 0.052 0.000 0.982 17 V HN 0.779 nan 8.190 nan 0.000 0.451 18 N N 3.533 122.342 118.700 0.182 0.000 2.426 18 N HA 0.356 5.101 4.740 0.008 0.000 0.257 18 N C 0.126 175.733 175.510 0.161 0.000 1.002 18 N CA -0.159 52.978 53.050 0.145 0.000 0.942 18 N CB 2.006 40.568 38.487 0.126 0.000 1.112 18 N HN 0.815 nan 8.380 nan 0.000 0.499 19 T N -0.984 113.661 114.554 0.152 0.000 2.923 19 T HA 0.864 5.218 4.350 0.008 0.000 0.281 19 T C 0.482 175.313 174.700 0.219 0.000 0.995 19 T CA -0.941 61.268 62.100 0.182 0.000 0.985 19 T CB 2.100 71.084 68.868 0.193 0.000 1.114 19 T HN 0.461 nan 8.240 nan 0.000 0.548 20 G N -0.230 108.701 108.800 0.218 0.000 2.443 20 G HA2 0.487 4.451 3.960 0.008 0.000 0.303 20 G HA3 0.487 4.451 3.960 0.008 0.000 0.303 20 G C -1.731 173.260 174.900 0.152 0.000 1.613 20 G CA -0.971 44.266 45.100 0.229 0.000 0.879 20 G HN 0.875 nan 8.290 nan 0.000 0.632 21 I N 1.561 122.215 120.570 0.140 0.000 2.468 21 I HA 0.251 4.426 4.170 0.008 0.000 0.285 21 I C -1.284 175.105 176.117 0.453 0.000 1.039 21 I CA -0.795 60.656 61.300 0.252 0.000 1.074 21 I CB 2.325 40.367 38.000 0.070 0.000 1.228 21 I HN 0.575 nan 8.210 nan 0.000 0.436 22 Y N 7.409 127.941 120.300 0.386 0.000 2.594 22 Y HA 0.434 4.988 4.550 0.008 0.000 0.342 22 Y C 0.033 176.049 175.900 0.195 0.000 1.010 22 Y CA -0.529 57.769 58.100 0.330 0.000 1.270 22 Y CB 0.517 39.205 38.460 0.380 0.000 1.125 22 Y HN 0.406 nan 8.280 nan 0.000 0.513 23 L N 7.377 128.581 121.223 -0.032 0.000 2.628 23 L HA -0.077 4.268 4.340 0.008 0.000 0.274 23 L C 0.797 177.533 176.870 -0.224 0.000 1.209 23 L CA 0.704 55.452 54.840 -0.155 0.000 0.930 23 L CB 0.348 42.248 42.059 -0.265 0.000 1.183 23 L HN 0.766 nan 8.230 nan 0.000 0.492 24 I N 0.623 121.113 120.570 -0.133 0.000 2.947 24 I HA 0.121 4.296 4.170 0.008 0.000 0.263 24 I C 0.711 176.797 176.117 -0.053 0.000 1.130 24 I CA 0.570 61.822 61.300 -0.082 0.000 1.448 24 I CB 0.328 38.231 38.000 -0.162 0.000 1.222 24 I HN 0.553 nan 8.210 nan 0.000 0.453 25 E N 0.000 120.179 120.200 -0.036 0.000 2.293 25 E HA 0.435 4.790 4.350 0.008 0.000 0.270 25 E C -1.731 174.956 176.600 0.145 0.000 0.879 25 E CA -0.399 56.049 56.400 0.080 0.000 0.756 25 E CB 2.852 32.606 29.700 0.091 0.000 1.208 25 E HN -0.020 nan 8.360 nan 0.000 0.428 26 C N 3.142 122.576 119.300 0.224 0.000 2.626 26 C HA 0.863 5.328 4.460 0.008 0.000 0.310 26 C C -1.366 173.791 174.990 0.279 0.000 1.191 26 C CA -0.440 58.659 59.018 0.135 0.000 1.517 26 C CB -0.031 27.712 27.740 0.005 0.000 2.102 26 C HN 0.777 nan 8.230 nan 0.000 0.479 27 Y N -0.531 119.771 120.300 0.004 0.000 2.852 27 Y HA 0.506 5.060 4.550 0.007 0.000 0.350 27 Y C 0.274 176.170 175.900 -0.007 0.000 1.272 27 Y CA -0.607 57.466 58.100 -0.045 0.000 1.086 27 Y CB -0.010 38.404 38.460 -0.076 0.000 1.408 27 Y HN 0.460 nan 8.280 nan 0.000 0.447 28 S N 0.687 116.479 115.700 0.154 0.000 3.410 28 S HA -0.237 4.238 4.470 0.008 0.000 0.369 28 S C -0.324 174.301 174.600 0.042 0.000 0.961 28 S CA 0.868 59.125 58.200 0.095 0.000 1.248 28 S CB -1.291 61.999 63.200 0.149 0.000 0.914 28 S HN 0.705 nan 8.310 nan 0.000 0.497 29 L N 1.888 123.140 121.223 0.048 0.000 2.477 29 L HA 0.172 4.517 4.340 0.008 0.000 0.272 29 L C 0.356 177.302 176.870 0.126 0.000 1.157 29 L CA 0.355 55.223 54.840 0.047 0.000 0.889 29 L CB 0.450 42.420 42.059 -0.149 0.000 1.158 29 L HN 0.210 nan 8.230 nan 0.000 0.473 30 D N 3.709 124.184 120.400 0.126 0.000 2.462 30 D HA 0.090 4.734 4.640 0.008 0.000 0.249 30 D C 0.305 176.718 176.300 0.187 0.000 1.117 30 D CA -0.356 53.727 54.000 0.139 0.000 0.900 30 D CB 1.074 41.927 40.800 0.088 0.000 1.039 30 D HN 0.654 nan 8.370 nan 0.000 0.516 31 D N 1.645 122.208 120.400 0.271 0.000 2.133 31 D HA -0.190 4.454 4.640 0.008 0.000 0.195 31 D C 1.924 178.382 176.300 0.263 0.000 0.997 31 D CA 1.109 55.354 54.000 0.408 0.000 0.840 31 D CB 0.490 41.572 40.800 0.470 0.000 0.947 31 D HN 0.263 nan 8.370 nan 0.000 0.452 32 K N 0.225 120.689 120.400 0.107 0.000 2.026 32 K HA -0.016 4.308 4.320 0.008 0.000 0.208 32 K C 2.058 178.701 176.600 0.072 0.000 1.048 32 K CA 1.184 57.489 56.287 0.030 0.000 0.929 32 K CB -0.272 32.227 32.500 -0.001 0.000 0.713 32 K HN 0.149 nan 8.250 nan 0.000 0.439 33 A N 0.769 123.640 122.820 0.085 0.000 2.123 33 A HA -0.054 4.271 4.320 0.008 0.000 0.214 33 A C 0.100 177.742 177.584 0.097 0.000 1.152 33 A CA 0.430 52.510 52.037 0.072 0.000 0.728 33 A CB -0.043 18.986 19.000 0.049 0.000 0.814 33 A HN 0.427 nan 8.150 nan 0.000 0.464 34 E N 0.194 120.482 120.200 0.147 0.000 2.340 34 E HA -0.166 4.189 4.350 0.008 0.000 0.240 34 E C 0.092 176.758 176.600 0.110 0.000 1.154 34 E CA 0.767 57.259 56.400 0.153 0.000 0.717 34 E CB -2.526 27.269 29.700 0.160 0.000 1.250 34 E HN 0.840 nan 8.360 nan 0.000 0.386 35 T N -2.010 112.606 114.554 0.103 0.000 2.831 35 T HA 0.855 5.209 4.350 0.008 0.000 0.287 35 T C -0.531 174.253 174.700 0.141 0.000 1.070 35 T CA -0.688 61.452 62.100 0.067 0.000 1.010 35 T CB 2.366 71.224 68.868 -0.018 0.000 1.264 35 T HN 0.423 nan 8.240 nan 0.000 0.532 36 F N -1.719 118.144 119.950 -0.145 0.000 2.703 36 F HA 0.792 5.323 4.527 0.007 0.000 0.308 36 F C -1.720 173.905 175.800 -0.293 0.000 1.126 36 F CA -1.309 56.557 58.000 -0.223 0.000 0.959 36 F CB 1.173 40.010 39.000 -0.272 0.000 1.297 36 F HN 0.710 nan 8.300 nan 0.000 0.441 37 K N 1.982 122.082 120.400 -0.501 0.000 2.164 37 K HA 0.800 5.124 4.320 0.008 0.000 0.258 37 K C -1.536 174.543 176.600 -0.869 0.000 0.951 37 K CA -1.227 54.584 56.287 -0.793 0.000 0.844 37 K CB 2.525 34.507 32.500 -0.862 0.000 1.099 37 K HN 0.648 nan 8.250 nan 0.000 0.435 38 V N 2.008 121.556 119.914 -0.610 0.000 2.925 38 V HA 0.495 4.619 4.120 0.008 0.000 0.311 38 V C -1.809 174.101 176.094 -0.307 0.000 1.104 38 V CA -0.640 61.449 62.300 -0.351 0.000 0.954 38 V CB 2.204 33.932 31.823 -0.160 0.000 1.022 38 V HN 0.861 nan 8.190 nan 0.000 0.427 39 N N 4.030 122.594 118.700 -0.226 0.000 2.461 39 N HA 0.852 5.596 4.740 0.008 0.000 0.284 39 N C -0.853 174.401 175.510 -0.426 0.000 1.049 39 N CA 0.387 53.233 53.050 -0.341 0.000 0.889 39 N CB 1.892 40.325 38.487 -0.090 0.000 1.365 39 N HN 1.101 nan 8.380 nan 0.000 0.499 40 A N 1.971 124.333 122.820 -0.764 0.000 2.567 40 A HA 0.721 5.045 4.320 0.008 0.000 0.289 40 A C -1.608 175.911 177.584 -0.109 0.000 1.177 40 A CA -0.529 51.282 52.037 -0.377 0.000 0.694 40 A CB 0.673 19.621 19.000 -0.087 0.000 1.292 40 A HN 0.386 nan 8.150 nan 0.000 0.425 41 F N 0.081 120.184 119.950 0.255 0.000 2.394 41 F HA 0.589 5.121 4.527 0.008 0.000 0.340 41 F C -0.032 176.042 175.800 0.457 0.000 1.105 41 F CA -0.990 57.197 58.000 0.312 0.000 1.124 41 F CB 1.642 40.789 39.000 0.246 0.000 1.145 41 F HN 0.335 nan 8.300 nan 0.000 0.505 42 L N 3.079 124.672 121.223 0.617 0.000 2.305 42 L HA 0.504 4.849 4.340 0.008 0.000 0.284 42 L C -0.545 176.455 176.870 0.216 0.000 1.013 42 L CA -0.138 54.920 54.840 0.363 0.000 0.819 42 L CB 1.293 43.500 42.059 0.247 0.000 1.227 42 L HN 0.452 nan 8.230 nan 0.000 0.417 43 S N 6.475 122.293 115.700 0.197 0.000 2.601 43 S HA 0.644 5.118 4.470 0.008 0.000 0.312 43 S C -0.433 174.301 174.600 0.224 0.000 1.107 43 S CA -0.528 57.764 58.200 0.154 0.000 1.129 43 S CB 0.358 63.629 63.200 0.118 0.000 0.982 43 S HN 0.490 nan 8.310 nan 0.000 0.469 44 L N 2.601 124.034 121.223 0.350 0.000 2.334 44 L HA 0.840 5.185 4.340 0.008 0.000 0.272 44 L C 0.144 177.259 176.870 0.409 0.000 1.020 44 L CA -0.594 54.474 54.840 0.380 0.000 0.812 44 L CB 1.817 44.117 42.059 0.402 0.000 1.264 44 L HN 0.704 nan 8.230 nan 0.000 0.439 45 S N 0.370 116.324 115.700 0.422 0.000 2.542 45 S HA 0.710 5.184 4.470 0.008 0.000 0.276 45 S C -1.700 173.173 174.600 0.454 0.000 1.148 45 S CA -0.885 57.515 58.200 0.333 0.000 0.886 45 S CB 1.285 64.557 63.200 0.120 0.000 1.109 45 S HN 0.765 nan 8.310 nan 0.000 0.458 46 W N 1.399 122.737 121.300 0.063 0.000 3.248 46 W HA 0.676 5.341 4.660 0.008 0.000 0.311 46 W C -1.506 175.037 176.519 0.040 0.000 1.258 46 W CA -1.012 56.372 57.345 0.064 0.000 1.191 46 W CB 0.927 30.458 29.460 0.118 0.000 1.389 46 W HN 0.876 nan 8.180 nan 0.000 0.561 47 K N 2.382 122.847 120.400 0.108 0.000 2.285 47 K HA 0.219 4.544 4.320 0.008 0.000 0.286 47 K C -0.925 175.708 176.600 0.055 0.000 1.072 47 K CA -0.183 56.092 56.287 -0.021 0.000 0.913 47 K CB 1.250 33.746 32.500 -0.007 0.000 1.067 47 K HN 0.506 nan 8.250 nan 0.000 0.479 48 D N 5.130 125.493 120.400 -0.061 0.000 2.634 48 D HA 0.106 4.750 4.640 0.008 0.000 0.318 48 D C 1.103 177.366 176.300 -0.061 0.000 1.226 48 D CA -0.598 53.411 54.000 0.015 0.000 0.899 48 D CB 0.458 41.311 40.800 0.088 0.000 1.025 48 D HN 0.736 nan 8.370 nan 0.000 0.501 49 R N 1.057 121.525 120.500 -0.053 0.000 2.198 49 R HA -0.241 4.103 4.340 0.008 0.000 0.258 49 R C 1.814 178.081 176.300 -0.054 0.000 1.173 49 R CA 0.919 56.983 56.100 -0.060 0.000 0.991 49 R CB -0.510 29.766 30.300 -0.040 0.000 0.879 49 R HN 0.175 nan 8.270 nan 0.000 0.460 50 R N 1.859 122.332 120.500 -0.045 0.000 2.276 50 R HA -0.113 4.232 4.340 0.008 0.000 0.243 50 R C 1.166 177.449 176.300 -0.028 0.000 1.161 50 R CA 1.656 57.736 56.100 -0.033 0.000 1.007 50 R CB -0.144 30.134 30.300 -0.035 0.000 0.867 50 R HN 0.577 nan 8.270 nan 0.000 0.472 51 L N -3.267 117.920 121.223 -0.059 0.000 3.291 51 L HA 0.601 4.945 4.340 0.008 0.000 0.307 51 L C -0.156 176.643 176.870 -0.119 0.000 1.303 51 L CA -0.829 53.981 54.840 -0.050 0.000 0.949 51 L CB 0.869 42.875 42.059 -0.090 0.000 1.375 51 L HN -0.141 nan 8.230 nan 0.000 0.596 52 A N 1.362 124.115 122.820 -0.113 0.000 2.425 52 A HA 0.570 4.894 4.320 0.008 0.000 0.242 52 A C -0.049 177.571 177.584 0.060 0.000 1.077 52 A CA 0.091 52.037 52.037 -0.151 0.000 0.781 52 A CB 0.138 19.095 19.000 -0.072 0.000 1.020 52 A HN 0.636 nan 8.150 nan 0.000 0.494 53 F N -0.106 119.859 119.950 0.026 0.000 2.632 53 F HA 0.345 4.877 4.527 0.008 0.000 0.378 53 F C -0.423 175.386 175.800 0.016 0.000 1.478 53 F CA -1.901 56.116 58.000 0.029 0.000 1.089 53 F CB -1.656 37.373 39.000 0.049 0.000 1.917 53 F HN 0.690 nan 8.300 nan 0.000 0.538 54 D N 0.769 121.344 120.400 0.291 0.000 2.980 54 D HA -0.224 4.421 4.640 0.008 0.000 0.218 54 D C -1.736 174.572 176.300 0.014 0.000 1.225 54 D CA 0.641 54.710 54.000 0.116 0.000 0.804 54 D CB -0.767 40.070 40.800 0.061 0.000 0.906 54 D HN 0.344 nan 8.370 nan 0.000 0.396 55 P HA -0.327 nan 4.420 nan 0.000 0.214 55 P C 1.654 178.897 177.300 -0.095 0.000 1.172 55 P CA 1.434 64.493 63.100 -0.067 0.000 0.925 55 P CB 0.078 31.796 31.700 0.029 0.000 0.793 56 V N 1.287 121.177 119.914 -0.041 0.000 2.237 56 V HA -0.238 3.886 4.120 0.008 0.000 0.245 56 V C 2.840 178.903 176.094 -0.051 0.000 1.046 56 V CA 2.112 64.388 62.300 -0.041 0.000 1.007 56 V CB -1.317 30.495 31.823 -0.018 0.000 0.638 56 V HN 0.025 nan 8.190 nan 0.000 0.445 57 R N 1.048 121.525 120.500 -0.037 0.000 2.153 57 R HA -0.120 4.225 4.340 0.008 0.000 0.252 57 R C 1.174 177.440 176.300 -0.056 0.000 1.158 57 R CA 1.719 57.798 56.100 -0.034 0.000 0.975 57 R CB -0.654 29.638 30.300 -0.013 0.000 0.871 57 R HN 0.664 nan 8.270 nan 0.000 0.450 58 S N -2.144 113.496 115.700 -0.100 0.000 2.550 58 S HA 0.517 4.992 4.470 0.008 0.000 0.270 58 S C 0.486 174.964 174.600 -0.205 0.000 1.145 58 S CA 0.001 58.124 58.200 -0.128 0.000 0.852 58 S CB 2.088 65.217 63.200 -0.118 0.000 1.119 58 S HN 0.457 nan 8.310 nan 0.000 0.465 59 G N 1.659 110.355 108.800 -0.174 0.000 2.684 59 G HA2 -0.187 3.777 3.960 0.008 0.000 0.332 59 G HA3 -0.187 3.777 3.960 0.008 0.000 0.332 59 G C 0.504 175.283 174.900 -0.203 0.000 1.306 59 G CA 1.971 46.953 45.100 -0.196 0.000 1.002 59 G HN 2.180 nan 8.290 nan 0.000 0.545 60 V N -3.536 116.225 119.914 -0.255 0.000 3.119 60 V HA 0.783 4.907 4.120 0.008 0.000 0.309 60 V C 1.730 177.710 176.094 -0.191 0.000 1.304 60 V CA 0.633 62.826 62.300 -0.178 0.000 1.057 60 V CB 1.070 32.829 31.823 -0.106 0.000 1.150 60 V HN 1.041 nan 8.190 nan 0.000 0.474 61 R N -0.568 119.892 120.500 -0.067 0.000 2.103 61 R HA 0.012 4.357 4.340 0.008 0.000 0.242 61 R C -0.032 176.359 176.300 0.152 0.000 1.142 61 R CA 2.140 58.254 56.100 0.023 0.000 0.960 61 R CB -0.063 30.253 30.300 0.027 0.000 0.858 61 R HN 0.661 nan 8.270 nan 0.000 0.439 62 V N 0.296 120.295 119.914 0.141 0.000 2.971 62 V HA 0.227 4.352 4.120 0.008 0.000 0.309 62 V C -1.348 174.882 176.094 0.227 0.000 1.130 62 V CA -1.070 61.416 62.300 0.310 0.000 0.964 62 V CB 1.962 33.878 31.823 0.155 0.000 1.029 62 V HN 0.054 nan 8.190 nan 0.000 0.427 63 K N 1.588 122.247 120.400 0.431 0.000 2.235 63 K HA 0.580 4.905 4.320 0.008 0.000 0.266 63 K C -0.418 176.197 176.600 0.025 0.000 0.980 63 K CA -0.008 56.389 56.287 0.183 0.000 0.849 63 K CB 1.629 34.306 32.500 0.295 0.000 1.098 63 K HN 0.709 nan 8.250 nan 0.000 0.445 64 T N 4.727 119.224 114.554 -0.094 0.000 2.749 64 T HA 0.313 4.667 4.350 0.008 0.000 0.295 64 T C -0.973 173.621 174.700 -0.177 0.000 0.936 64 T CA 0.126 62.191 62.100 -0.058 0.000 1.060 64 T CB -0.141 68.709 68.868 -0.030 0.000 0.904 64 T HN 0.349 nan 8.240 nan 0.000 0.500 65 Y N 1.684 122.021 120.300 0.062 0.000 2.487 65 Y HA 0.498 5.052 4.550 0.008 0.000 0.337 65 Y C 0.613 176.557 175.900 0.072 0.000 1.076 65 Y CA -1.226 56.916 58.100 0.069 0.000 1.115 65 Y CB 1.229 39.736 38.460 0.078 0.000 1.235 65 Y HN 0.468 nan 8.280 nan 0.000 0.468 66 E N 2.819 123.166 120.200 0.246 0.000 2.343 66 E HA 0.219 4.574 4.350 0.008 0.000 0.269 66 E C -1.839 174.874 176.600 0.188 0.000 1.047 66 E CA -1.950 54.555 56.400 0.175 0.000 0.874 66 E CB 0.865 30.640 29.700 0.125 0.000 1.033 66 E HN 0.258 nan 8.360 nan 0.000 0.409 67 P HA -0.237 nan 4.420 nan 0.000 0.217 67 P C 0.472 177.822 177.300 0.084 0.000 1.151 67 P CA 1.373 64.550 63.100 0.128 0.000 0.849 67 P CB 0.195 31.965 31.700 0.118 0.000 0.787 68 E N -0.237 120.014 120.200 0.084 0.000 2.110 68 E HA -0.170 4.185 4.350 0.008 0.000 0.193 68 E C 1.981 178.629 176.600 0.080 0.000 0.988 68 E CA 1.561 58.001 56.400 0.068 0.000 0.804 68 E CB -1.366 28.373 29.700 0.067 0.000 0.745 68 E HN 0.218 nan 8.360 nan 0.000 0.458 69 A N 2.353 125.241 122.820 0.114 0.000 1.828 69 A HA -0.062 4.262 4.320 0.008 0.000 0.215 69 A C 1.412 179.022 177.584 0.043 0.000 1.203 69 A CA 0.705 52.814 52.037 0.120 0.000 0.614 69 A CB -0.484 18.675 19.000 0.265 0.000 0.844 69 A HN 0.122 nan 8.150 nan 0.000 0.445 70 I N -1.939 118.620 120.570 -0.017 0.000 2.938 70 I HA 0.018 4.193 4.170 0.008 0.000 0.285 70 I C 0.226 176.428 176.117 0.142 0.000 1.182 70 I CA -1.153 60.140 61.300 -0.011 0.000 1.388 70 I CB -0.379 37.605 38.000 -0.027 0.000 1.390 70 I HN 0.603 nan 8.210 nan 0.000 0.600 71 W N 6.468 127.794 121.300 0.045 0.000 2.345 71 W HA 0.447 5.112 4.660 0.008 0.000 0.308 71 W C -0.620 175.939 176.519 0.066 0.000 1.273 71 W CA -0.368 56.997 57.345 0.033 0.000 1.243 71 W CB 0.445 29.913 29.460 0.013 0.000 1.260 71 W HN 0.208 nan 8.180 nan 0.000 0.509 72 I N 7.645 127.697 120.570 -0.863 0.000 2.603 72 I HA 0.409 4.584 4.170 0.008 0.000 0.300 72 I C -2.206 172.832 176.117 -1.798 0.000 1.017 72 I CA -2.692 57.916 61.300 -1.152 0.000 1.098 72 I CB 1.200 38.826 38.000 -0.622 0.000 1.279 72 I HN 0.282 nan 8.210 nan 0.000 0.437 73 P HA 0.253 nan 4.420 nan 0.000 0.280 73 P C -0.765 176.129 177.300 -0.677 0.000 1.244 73 P CA -0.321 62.057 63.100 -1.204 0.000 0.784 73 P CB 0.504 31.668 31.700 -0.894 0.000 0.913 74 E N 2.650 122.586 120.200 -0.441 0.000 1.944 74 E HA 0.130 4.484 4.350 0.008 0.000 0.272 74 E C -0.201 176.292 176.600 -0.178 0.000 1.195 74 E CA -0.130 56.111 56.400 -0.266 0.000 0.926 74 E CB -0.006 29.589 29.700 -0.175 0.000 1.051 74 E HN 0.279 nan 8.360 nan 0.000 0.404 75 I N 4.617 125.089 120.570 -0.162 0.000 2.287 75 I HA 0.172 4.347 4.170 0.008 0.000 0.290 75 I C 0.419 176.539 176.117 0.005 0.000 1.069 75 I CA -0.229 61.022 61.300 -0.082 0.000 1.237 75 I CB 0.272 38.225 38.000 -0.079 0.000 1.418 75 I HN 0.282 nan 8.210 nan 0.000 0.481 76 R N 4.622 125.134 120.500 0.019 0.000 2.457 76 R HA 0.501 4.846 4.340 0.008 0.000 0.284 76 R C -0.799 175.590 176.300 0.149 0.000 1.024 76 R CA -0.611 55.544 56.100 0.092 0.000 1.025 76 R CB 1.128 31.455 30.300 0.046 0.000 1.063 76 R HN 0.141 nan 8.270 nan 0.000 0.493 77 F N 0.803 120.727 119.950 -0.043 0.000 2.384 77 F HA 0.100 4.631 4.527 0.007 0.000 0.338 77 F C 1.350 177.169 175.800 0.032 0.000 1.103 77 F CA -0.523 57.470 58.000 -0.012 0.000 1.157 77 F CB 1.236 40.204 39.000 -0.054 0.000 1.167 77 F HN 0.235 nan 8.300 nan 0.000 0.529 78 V N 1.886 121.928 119.914 0.213 0.000 2.300 78 V HA -0.177 3.947 4.120 0.008 0.000 0.241 78 V C 0.727 176.924 176.094 0.171 0.000 1.034 78 V CA 1.278 63.687 62.300 0.182 0.000 1.021 78 V CB -0.570 31.393 31.823 0.235 0.000 0.662 78 V HN 0.786 nan 8.190 nan 0.000 0.458 79 N N 0.961 119.779 118.700 0.196 0.000 3.298 79 N HA 0.345 5.090 4.740 0.008 0.000 0.292 79 N C -0.995 174.556 175.510 0.068 0.000 1.271 79 N CA -0.069 53.053 53.050 0.119 0.000 1.184 79 N CB 0.573 39.115 38.487 0.092 0.000 1.452 79 N HN 0.206 nan 8.380 nan 0.000 0.534 80 V N 0.620 120.572 119.914 0.063 0.000 2.735 80 V HA 0.189 4.314 4.120 0.008 0.000 0.310 80 V C 0.994 177.084 176.094 -0.007 0.000 1.061 80 V CA -0.844 61.463 62.300 0.012 0.000 0.913 80 V CB 1.964 33.798 31.823 0.019 0.000 1.005 80 V HN 0.440 nan 8.190 nan 0.000 0.428 81 E N 2.561 122.740 120.200 -0.036 0.000 2.005 81 E HA -0.144 4.210 4.350 0.008 0.000 0.198 81 E C 0.068 176.655 176.600 -0.022 0.000 1.010 81 E CA 1.511 57.894 56.400 -0.028 0.000 0.825 81 E CB 0.124 29.799 29.700 -0.041 0.000 0.769 81 E HN 0.795 nan 8.360 nan 0.000 0.456 82 N N -0.571 118.111 118.700 -0.031 0.000 2.592 82 N HA 0.420 5.165 4.740 0.008 0.000 0.292 82 N C -0.976 174.516 175.510 -0.029 0.000 1.260 82 N CA -0.400 52.635 53.050 -0.025 0.000 0.910 82 N CB 0.914 39.385 38.487 -0.026 0.000 1.257 82 N HN 0.122 nan 8.380 nan 0.000 0.569 83 A N 0.770 123.577 122.820 -0.023 0.000 2.573 83 A HA -0.039 4.285 4.320 0.008 0.000 0.250 83 A C 0.180 177.735 177.584 -0.050 0.000 1.049 83 A CA 0.157 52.179 52.037 -0.026 0.000 0.767 83 A CB -0.489 18.501 19.000 -0.017 0.000 0.965 83 A HN 0.609 nan 8.150 nan 0.000 0.514 84 R N 2.628 123.075 120.500 -0.088 0.000 2.587 84 R HA 0.008 4.353 4.340 0.008 0.000 0.268 84 R C -0.523 175.740 176.300 -0.060 0.000 0.978 84 R CA 0.137 56.147 56.100 -0.151 0.000 1.097 84 R CB 0.410 30.505 30.300 -0.341 0.000 0.917 84 R HN 0.656 nan 8.270 nan 0.000 0.414 85 D N 1.555 121.943 120.400 -0.020 0.000 2.485 85 D HA 0.296 4.941 4.640 0.008 0.000 0.256 85 D C -1.164 175.170 176.300 0.057 0.000 1.141 85 D CA -0.253 53.753 54.000 0.010 0.000 0.942 85 D CB 0.809 41.604 40.800 -0.009 0.000 1.003 85 D HN 0.621 nan 8.370 nan 0.000 0.507 86 A N 2.752 125.622 122.820 0.083 0.000 2.330 86 A HA 0.572 4.897 4.320 0.008 0.000 0.327 86 A C -0.531 177.117 177.584 0.107 0.000 1.155 86 A CA -0.743 51.377 52.037 0.138 0.000 0.803 86 A CB 1.224 20.338 19.000 0.190 0.000 1.208 86 A HN 0.310 nan 8.150 nan 0.000 0.477 87 D N 0.865 121.328 120.400 0.106 0.000 2.185 87 D HA 0.471 5.115 4.640 0.008 0.000 0.247 87 D C -0.410 175.943 176.300 0.089 0.000 1.027 87 D CA -0.147 53.904 54.000 0.085 0.000 0.861 87 D CB 1.891 42.729 40.800 0.065 0.000 1.202 87 D HN 0.181 nan 8.370 nan 0.000 0.453 88 V N 2.227 122.183 119.914 0.071 0.000 2.498 88 V HA 0.073 4.197 4.120 0.008 0.000 0.279 88 V C 1.278 177.367 176.094 -0.008 0.000 1.048 88 V CA -0.299 62.011 62.300 0.017 0.000 0.967 88 V CB 1.710 33.578 31.823 0.074 0.000 0.988 88 V HN 0.405 nan 8.190 nan 0.000 0.473 89 V N 2.998 122.867 119.914 -0.075 0.000 2.685 89 V HA 0.151 4.276 4.120 0.008 0.000 0.244 89 V C 0.323 176.374 176.094 -0.071 0.000 1.054 89 V CA 1.498 63.767 62.300 -0.051 0.000 1.076 89 V CB 0.355 32.139 31.823 -0.065 0.000 0.725 89 V HN 1.081 nan 8.190 nan 0.000 0.467 90 D N -2.066 118.266 120.400 -0.114 0.000 2.751 90 D HA 0.322 4.966 4.640 0.008 0.000 0.236 90 D C -1.474 174.805 176.300 -0.036 0.000 1.196 90 D CA -0.341 53.625 54.000 -0.058 0.000 0.741 90 D CB 1.098 41.859 40.800 -0.064 0.000 1.474 90 D HN 0.049 nan 8.370 nan 0.000 0.452 91 I N 1.480 122.081 120.570 0.051 0.000 2.498 91 I HA 0.513 4.687 4.170 0.008 0.000 0.290 91 I C -0.578 175.602 176.117 0.105 0.000 1.032 91 I CA -0.676 60.692 61.300 0.114 0.000 1.073 91 I CB 2.189 40.321 38.000 0.219 0.000 1.251 91 I HN 0.169 nan 8.210 nan 0.000 0.426 92 S N 4.586 120.326 115.700 0.067 0.000 2.721 92 S HA 0.322 4.797 4.470 0.008 0.000 0.264 92 S C -0.481 174.133 174.600 0.023 0.000 1.161 92 S CA -0.455 57.782 58.200 0.061 0.000 1.113 92 S CB 1.618 64.831 63.200 0.022 0.000 1.079 92 S HN 0.275 nan 8.310 nan 0.000 0.479 93 V N 3.348 123.314 119.914 0.086 0.000 2.455 93 V HA 0.302 4.427 4.120 0.008 0.000 0.273 93 V C 0.911 176.916 176.094 -0.148 0.000 1.045 93 V CA -0.042 62.222 62.300 -0.061 0.000 0.976 93 V CB 1.371 33.201 31.823 0.012 0.000 0.993 93 V HN 0.828 nan 8.190 nan 0.000 0.475 94 S N 6.454 122.028 115.700 -0.210 0.000 2.608 94 S HA 0.247 4.722 4.470 0.008 0.000 0.261 94 S C -1.273 173.031 174.600 -0.492 0.000 1.314 94 S CA -0.951 57.141 58.200 -0.181 0.000 0.992 94 S CB 1.081 64.212 63.200 -0.115 0.000 0.935 94 S HN 0.592 nan 8.310 nan 0.000 0.564 95 P HA -0.143 nan 4.420 nan 0.000 0.213 95 P C 0.745 177.898 177.300 -0.244 0.000 1.170 95 P CA 1.575 64.570 63.100 -0.175 0.000 0.902 95 P CB -0.256 31.558 31.700 0.191 0.000 0.789 96 D N -1.500 118.820 120.400 -0.133 0.000 2.411 96 D HA -0.041 4.604 4.640 0.008 0.000 0.226 96 D C 1.247 177.457 176.300 -0.149 0.000 0.988 96 D CA 1.241 55.179 54.000 -0.103 0.000 0.938 96 D CB -1.262 39.499 40.800 -0.066 0.000 0.883 96 D HN 0.355 nan 8.370 nan 0.000 0.525 97 G N -1.495 107.153 108.800 -0.253 0.000 2.134 97 G HA2 -0.229 3.736 3.960 0.008 0.000 0.209 97 G HA3 -0.229 3.736 3.960 0.008 0.000 0.209 97 G C 0.202 174.945 174.900 -0.262 0.000 0.993 97 G CA 0.092 45.042 45.100 -0.251 0.000 0.669 97 G HN 0.482 nan 8.290 nan 0.000 0.519 98 T N 0.897 115.293 114.554 -0.262 0.000 2.817 98 T HA 0.517 4.872 4.350 0.008 0.000 0.293 98 T C 0.603 175.085 174.700 -0.363 0.000 0.964 98 T CA 0.054 61.992 62.100 -0.271 0.000 1.085 98 T CB 1.519 70.286 68.868 -0.167 0.000 0.921 98 T HN 0.605 nan 8.240 nan 0.000 0.502 99 V N 5.117 124.686 119.914 -0.575 0.000 2.472 99 V HA 0.457 4.581 4.120 0.008 0.000 0.290 99 V C -0.037 175.797 176.094 -0.433 0.000 1.037 99 V CA -0.912 60.984 62.300 -0.673 0.000 0.908 99 V CB 1.715 32.670 31.823 -1.447 0.000 0.985 99 V HN 0.683 nan 8.190 nan 0.000 0.454 100 Q N 3.274 122.947 119.800 -0.211 0.000 2.413 100 Q HA 0.365 4.710 4.340 0.008 0.000 0.258 100 Q C -1.460 174.568 176.000 0.046 0.000 1.037 100 Q CA -0.382 55.385 55.803 -0.060 0.000 0.764 100 Q CB 2.135 30.845 28.738 -0.047 0.000 1.217 100 Q HN 0.811 nan 8.270 nan 0.000 0.490 101 Y N 2.901 123.207 120.300 0.009 0.000 2.361 101 Y HA 0.558 5.113 4.550 0.008 0.000 0.332 101 Y C -1.368 174.559 175.900 0.046 0.000 1.101 101 Y CA -1.050 57.100 58.100 0.083 0.000 1.137 101 Y CB 0.964 39.572 38.460 0.247 0.000 1.207 101 Y HN 0.524 nan 8.280 nan 0.000 0.463 102 L N 6.563 127.393 121.223 -0.655 0.000 2.541 102 L HA 0.377 4.721 4.340 0.008 0.000 0.266 102 L C -1.314 175.180 176.870 -0.627 0.000 0.966 102 L CA -0.250 54.249 54.840 -0.567 0.000 0.871 102 L CB 1.513 43.319 42.059 -0.422 0.000 1.232 102 L HN 0.818 nan 8.230 nan 0.000 0.408 103 E N 3.565 123.501 120.200 -0.440 0.000 2.281 103 E HA 0.636 4.990 4.350 0.008 0.000 0.257 103 E C -0.764 176.007 176.600 0.285 0.000 0.971 103 E CA -1.152 55.192 56.400 -0.094 0.000 0.839 103 E CB 1.796 31.509 29.700 0.022 0.000 1.238 103 E HN 0.374 nan 8.360 nan 0.000 0.412 104 R N 1.697 122.392 120.500 0.325 0.000 2.629 104 R HA 0.177 4.521 4.340 0.008 0.000 0.275 104 R C -1.344 175.075 176.300 0.197 0.000 1.719 104 R CA -0.475 55.837 56.100 0.354 0.000 1.472 104 R CB 0.173 30.645 30.300 0.286 0.000 1.237 104 R HN 0.577 nan 8.270 nan 0.000 0.589 105 F N 0.948 120.933 119.950 0.059 0.000 2.375 105 F HA 0.653 5.185 4.527 0.008 0.000 0.313 105 F C -0.102 175.658 175.800 -0.068 0.000 1.176 105 F CA -1.010 56.967 58.000 -0.038 0.000 1.142 105 F CB 0.844 39.765 39.000 -0.131 0.000 1.275 105 F HN 0.213 nan 8.300 nan 0.000 0.544 106 S N 0.599 116.187 115.700 -0.186 0.000 2.689 106 S HA 0.832 5.306 4.470 0.008 0.000 0.274 106 S C -1.163 173.366 174.600 -0.118 0.000 1.176 106 S CA -0.167 57.874 58.200 -0.265 0.000 1.014 106 S CB 0.627 63.746 63.200 -0.135 0.000 1.071 106 S HN 1.570 nan 8.310 nan 0.000 0.478 107 A N 2.843 125.575 122.820 -0.148 0.000 2.556 107 A HA 0.896 5.220 4.320 0.008 0.000 0.294 107 A C -0.432 177.011 177.584 -0.236 0.000 1.091 107 A CA -1.168 50.779 52.037 -0.149 0.000 0.704 107 A CB 1.508 20.404 19.000 -0.174 0.000 1.300 107 A HN 1.100 nan 8.150 nan 0.000 0.406 108 R N 0.992 121.357 120.500 -0.224 0.000 2.297 108 R HA 0.623 4.968 4.340 0.008 0.000 0.308 108 R C -1.584 174.515 176.300 -0.334 0.000 1.029 108 R CA -0.254 55.656 56.100 -0.317 0.000 0.929 108 R CB 0.930 31.102 30.300 -0.213 0.000 1.046 108 R HN 0.370 nan 8.270 nan 0.000 0.461 109 V N 5.749 125.316 119.914 -0.578 0.000 2.435 109 V HA 0.277 4.401 4.120 0.008 0.000 0.290 109 V C 0.117 176.021 176.094 -0.317 0.000 1.030 109 V CA -0.904 61.091 62.300 -0.508 0.000 0.881 109 V CB 1.559 32.851 31.823 -0.884 0.000 0.983 109 V HN 0.756 nan 8.190 nan 0.000 0.445 110 L N 4.300 125.456 121.223 -0.110 0.000 2.352 110 L HA 0.462 4.806 4.340 0.008 0.000 0.272 110 L C 0.319 177.220 176.870 0.053 0.000 1.109 110 L CA 0.278 55.111 54.840 -0.012 0.000 0.952 110 L CB 0.757 42.820 42.059 0.006 0.000 1.314 110 L HN 0.775 nan 8.230 nan 0.000 0.427 111 S N 5.572 121.345 115.700 0.121 0.000 2.472 111 S HA 0.658 5.133 4.470 0.008 0.000 0.303 111 S C -2.479 172.173 174.600 0.087 0.000 1.099 111 S CA -1.496 56.781 58.200 0.129 0.000 1.077 111 S CB 1.496 64.788 63.200 0.154 0.000 1.031 111 S HN 0.345 nan 8.310 nan 0.000 0.487 112 P HA 0.373 nan 4.420 nan 0.000 0.274 112 P C -1.199 176.077 177.300 -0.041 0.000 1.231 112 P CA -0.472 62.657 63.100 0.048 0.000 0.790 112 P CB 0.600 32.341 31.700 0.069 0.000 0.951 113 L N 0.792 121.952 121.223 -0.106 0.000 2.333 113 L HA 0.519 4.864 4.340 0.008 0.000 0.263 113 L C 0.023 176.670 176.870 -0.371 0.000 1.014 113 L CA -0.662 53.984 54.840 -0.322 0.000 0.820 113 L CB 1.682 43.411 42.059 -0.551 0.000 1.352 113 L HN 0.216 nan 8.230 nan 0.000 0.421 114 D N 0.070 120.250 120.400 -0.366 0.000 2.472 114 D HA 0.336 4.981 4.640 0.008 0.000 0.234 114 D C -0.143 176.079 176.300 -0.129 0.000 1.088 114 D CA -0.234 53.637 54.000 -0.214 0.000 0.882 114 D CB 0.516 41.200 40.800 -0.193 0.000 1.037 114 D HN 0.297 nan 8.370 nan 0.000 0.520 115 F N 1.731 121.877 119.950 0.328 0.000 2.769 115 F HA 0.229 4.761 4.527 0.008 0.000 0.304 115 F C 2.261 178.295 175.800 0.390 0.000 1.158 115 F CA -0.250 57.972 58.000 0.370 0.000 1.398 115 F CB 0.059 39.236 39.000 0.296 0.000 1.094 115 F HN 0.276 nan 8.300 nan 0.000 0.553 116 R N 0.657 121.379 120.500 0.370 0.000 2.117 116 R HA -0.092 4.252 4.340 0.008 0.000 0.243 116 R C 1.415 177.772 176.300 0.094 0.000 1.143 116 R CA 1.297 57.493 56.100 0.159 0.000 0.968 116 R CB -0.041 30.144 30.300 -0.192 0.000 0.863 116 R HN 0.235 nan 8.270 nan 0.000 0.444 117 R N -0.557 119.994 120.500 0.085 0.000 2.515 117 R HA 0.009 4.353 4.340 0.008 0.000 0.294 117 R C 0.488 177.006 176.300 0.363 0.000 1.021 117 R CA -0.224 55.933 56.100 0.096 0.000 1.081 117 R CB 0.059 30.116 30.300 -0.404 0.000 1.263 117 R HN 0.200 nan 8.270 nan 0.000 0.557 118 Y N 3.242 123.763 120.300 0.367 0.000 1.971 118 Y HA -0.359 4.195 4.550 0.007 0.000 0.181 118 Y C -1.145 174.875 175.900 0.199 0.000 1.167 118 Y CA 2.712 61.035 58.100 0.372 0.000 0.869 118 Y CB -1.629 37.072 38.460 0.402 0.000 0.693 118 Y HN 0.075 nan 8.280 nan 0.000 0.587 119 P HA -0.059 nan 4.420 nan 0.000 0.223 119 P C -0.006 176.682 177.300 -1.020 0.000 1.151 119 P CA 1.689 64.168 63.100 -1.034 0.000 0.787 119 P CB -0.191 31.013 31.700 -0.826 0.000 0.788 120 F N 0.858 120.740 119.950 -0.114 0.000 2.530 120 F HA 0.259 4.790 4.527 0.007 0.000 0.318 120 F C 0.268 175.960 175.800 -0.179 0.000 1.356 120 F CA -1.190 56.715 58.000 -0.158 0.000 1.135 120 F CB 0.031 39.001 39.000 -0.051 0.000 1.315 120 F HN -0.147 nan 8.300 nan 0.000 0.549 121 D N -0.741 119.632 120.400 -0.045 0.000 2.342 121 D HA 0.465 5.109 4.640 0.008 0.000 0.243 121 D C -0.608 175.718 176.300 0.043 0.000 1.019 121 D CA -0.666 53.326 54.000 -0.012 0.000 0.864 121 D CB 2.091 42.933 40.800 0.070 0.000 1.315 121 D HN -0.042 nan 8.370 nan 0.000 0.468 122 S N 0.596 116.315 115.700 0.032 0.000 2.537 122 S HA 0.469 4.943 4.470 0.008 0.000 0.301 122 S C -0.647 173.980 174.600 0.045 0.000 1.092 122 S CA -0.698 57.554 58.200 0.087 0.000 1.048 122 S CB 1.412 64.627 63.200 0.024 0.000 1.053 122 S HN 0.354 nan 8.310 nan 0.000 0.501 123 Q N 0.937 120.757 119.800 0.033 0.000 2.416 123 Q HA 0.543 4.887 4.340 0.008 0.000 0.279 123 Q C -0.603 175.280 176.000 -0.194 0.000 1.101 123 Q CA -0.555 55.170 55.803 -0.129 0.000 0.830 123 Q CB 1.910 30.475 28.738 -0.288 0.000 1.402 123 Q HN 0.657 nan 8.270 nan 0.000 0.445 124 T N 0.675 115.077 114.554 -0.253 0.000 3.077 124 T HA 0.503 4.858 4.350 0.008 0.000 0.359 124 T C -0.652 173.733 174.700 -0.524 0.000 1.108 124 T CA -0.417 61.495 62.100 -0.313 0.000 1.170 124 T CB -0.466 68.280 68.868 -0.204 0.000 1.045 124 T HN 0.367 nan 8.240 nan 0.000 0.505 125 L N 4.731 125.634 121.223 -0.534 0.000 2.436 125 L HA 0.536 4.881 4.340 0.008 0.000 0.265 125 L C 0.629 177.181 176.870 -0.530 0.000 1.168 125 L CA -0.802 53.727 54.840 -0.519 0.000 0.815 125 L CB 0.501 42.115 42.059 -0.741 0.000 1.109 125 L HN 0.552 nan 8.230 nan 0.000 0.462 126 H N 2.881 121.927 119.070 -0.040 0.000 2.572 126 H HA 0.593 5.153 4.556 0.008 0.000 0.359 126 H C -0.672 174.549 175.328 -0.177 0.000 1.134 126 H CA -0.534 55.420 56.048 -0.155 0.000 1.187 126 H CB 2.529 32.034 29.762 -0.428 0.000 1.597 126 H HN 0.384 nan 8.280 nan 0.000 0.524 127 I N 1.916 122.494 120.570 0.012 0.000 2.608 127 I HA 0.100 4.274 4.170 0.008 0.000 0.295 127 I C -0.285 175.829 176.117 -0.006 0.000 1.049 127 I CA -0.584 60.729 61.300 0.023 0.000 1.063 127 I CB 1.923 40.074 38.000 0.252 0.000 1.248 127 I HN 0.462 nan 8.210 nan 0.000 0.424 128 Y N 3.761 124.078 120.300 0.028 0.000 2.583 128 Y HA 0.371 4.926 4.550 0.008 0.000 0.270 128 Y C 0.153 175.978 175.900 -0.126 0.000 1.113 128 Y CA -0.305 57.793 58.100 -0.003 0.000 1.307 128 Y CB 0.099 38.579 38.460 0.034 0.000 1.369 128 Y HN 0.282 nan 8.280 nan 0.000 0.506 129 L N 0.925 122.063 121.223 -0.143 0.000 2.805 129 L HA -0.192 4.152 4.340 0.008 0.000 0.688 129 L C -0.481 176.377 176.870 -0.020 0.000 1.050 129 L CA 0.130 54.852 54.840 -0.197 0.000 1.362 129 L CB -1.861 40.068 42.059 -0.217 0.000 1.968 129 L HN 0.199 nan 8.230 nan 0.000 0.923 130 I N -0.722 119.851 120.570 0.005 0.000 3.223 130 I HA 0.898 5.072 4.170 0.008 0.000 0.317 130 I C 0.389 176.508 176.117 0.003 0.000 1.050 130 I CA -1.122 60.197 61.300 0.031 0.000 1.069 130 I CB 1.853 39.877 38.000 0.040 0.000 1.406 130 I HN 0.190 nan 8.210 nan 0.000 0.596 131 V N 1.788 121.710 119.914 0.013 0.000 2.775 131 V HA 0.388 4.512 4.120 0.008 0.000 0.295 131 V C -0.961 175.137 176.094 0.007 0.000 1.226 131 V CA -0.450 61.843 62.300 -0.012 0.000 0.934 131 V CB 1.788 33.591 31.823 -0.034 0.000 1.056 131 V HN 0.892 nan 8.190 nan 0.000 0.436 132 R N 3.711 124.211 120.500 0.000 0.000 2.500 132 R HA 0.783 5.128 4.340 0.008 0.000 0.277 132 R C -0.110 176.200 176.300 0.015 0.000 1.026 132 R CA -0.171 55.936 56.100 0.012 0.000 1.058 132 R CB 1.737 32.039 30.300 0.004 0.000 1.078 132 R HN 0.850 nan 8.270 nan 0.000 0.509 133 S N 0.804 116.515 115.700 0.018 0.000 2.745 133 S HA 0.420 4.894 4.470 0.008 0.000 0.292 133 S C 0.338 174.948 174.600 0.016 0.000 1.133 133 S CA -0.978 57.233 58.200 0.018 0.000 0.998 133 S CB 1.968 65.172 63.200 0.007 0.000 1.087 133 S HN 0.466 nan 8.310 nan 0.000 0.551 134 V N 0.225 120.144 119.914 0.009 0.000 4.508 134 V HA 0.229 4.353 4.120 0.008 0.000 0.169 134 V C 0.612 176.697 176.094 -0.015 0.000 1.084 134 V CA 0.460 62.763 62.300 0.005 0.000 1.371 134 V CB -0.508 31.330 31.823 0.024 0.000 1.878 134 V HN 0.961 nan 8.190 nan 0.000 0.506 135 D N -1.190 119.189 120.400 -0.036 0.000 2.490 135 D HA 0.119 4.764 4.640 0.008 0.000 0.246 135 D C 0.207 176.472 176.300 -0.058 0.000 1.196 135 D CA 0.303 54.277 54.000 -0.043 0.000 0.812 135 D CB 0.360 41.132 40.800 -0.047 0.000 1.191 135 D HN 0.396 nan 8.370 nan 0.000 0.531 136 T N 0.809 115.317 114.554 -0.076 0.000 2.823 136 T HA 0.482 4.837 4.350 0.008 0.000 0.279 136 T C -0.187 174.481 174.700 -0.053 0.000 0.998 136 T CA -0.880 61.173 62.100 -0.078 0.000 0.994 136 T CB 1.796 70.588 68.868 -0.125 0.000 0.960 136 T HN -0.094 nan 8.240 nan 0.000 0.448 137 R N 2.398 122.875 120.500 -0.038 0.000 2.594 137 R HA 0.328 4.673 4.340 0.008 0.000 0.272 137 R C -0.343 175.946 176.300 -0.019 0.000 1.074 137 R CA -0.436 55.650 56.100 -0.023 0.000 1.105 137 R CB -0.051 30.236 30.300 -0.022 0.000 1.008 137 R HN 0.594 nan 8.270 nan 0.000 0.472 138 N N 1.410 120.107 118.700 -0.006 0.000 2.417 138 N HA 0.390 5.135 4.740 0.008 0.000 0.274 138 N C -0.641 174.866 175.510 -0.005 0.000 0.987 138 N CA -0.270 52.781 53.050 0.001 0.000 0.912 138 N CB 1.511 40.006 38.487 0.014 0.000 1.177 138 N HN 0.346 nan 8.380 nan 0.000 0.490 139 I N 2.504 123.072 120.570 -0.004 0.000 2.354 139 I HA 0.325 4.499 4.170 0.008 0.000 0.292 139 I C 0.080 176.198 176.117 0.002 0.000 0.989 139 I CA -1.177 60.115 61.300 -0.012 0.000 1.188 139 I CB 1.299 39.288 38.000 -0.019 0.000 1.342 139 I HN 0.220 nan 8.210 nan 0.000 0.457 140 V N 5.324 125.237 119.914 -0.003 0.000 2.904 140 V HA 0.648 4.773 4.120 0.008 0.000 0.305 140 V C -0.299 175.802 176.094 0.011 0.000 1.067 140 V CA -0.547 61.761 62.300 0.014 0.000 1.044 140 V CB 1.799 33.631 31.823 0.014 0.000 1.050 140 V HN 0.674 nan 8.190 nan 0.000 0.475 141 L N 1.258 122.500 121.223 0.032 0.000 2.622 141 L HA 0.773 5.118 4.340 0.008 0.000 0.258 141 L C -0.207 176.688 176.870 0.042 0.000 0.996 141 L CA -0.701 54.149 54.840 0.016 0.000 0.858 141 L CB 2.091 44.153 42.059 0.005 0.000 1.449 141 L HN 1.029 nan 8.230 nan 0.000 0.411 142 A N 1.784 124.611 122.820 0.013 0.000 2.363 142 A HA 0.625 4.950 4.320 0.008 0.000 0.270 142 A C -0.817 176.794 177.584 0.046 0.000 1.121 142 A CA -0.280 51.779 52.037 0.037 0.000 0.800 142 A CB 0.937 19.903 19.000 -0.057 0.000 1.052 142 A HN 0.344 nan 8.150 nan 0.000 0.493 143 V N 3.544 123.507 119.914 0.082 0.000 2.293 143 V HA 0.148 4.272 4.120 0.008 0.000 0.275 143 V C -0.115 176.024 176.094 0.074 0.000 1.021 143 V CA -0.404 61.938 62.300 0.069 0.000 0.815 143 V CB 1.039 32.908 31.823 0.078 0.000 1.025 143 V HN 0.957 nan 8.190 nan 0.000 0.448 144 D N 3.801 124.230 120.400 0.048 0.000 2.392 144 D HA -0.039 4.605 4.640 0.008 0.000 0.228 144 D C 1.600 177.941 176.300 0.067 0.000 1.003 144 D CA 0.743 54.770 54.000 0.045 0.000 0.917 144 D CB 0.439 41.248 40.800 0.016 0.000 0.890 144 D HN 0.497 nan 8.370 nan 0.000 0.532 145 L N -0.184 121.083 121.223 0.073 0.000 2.477 145 L HA 0.056 4.400 4.340 0.008 0.000 0.220 145 L C 1.511 178.449 176.870 0.114 0.000 1.106 145 L CA 0.594 55.483 54.840 0.081 0.000 0.851 145 L CB 0.215 42.308 42.059 0.057 0.000 0.994 145 L HN -0.214 nan 8.230 nan 0.000 0.462 146 E N -0.442 119.835 120.200 0.128 0.000 2.476 146 E HA -0.017 4.337 4.350 0.008 0.000 0.196 146 E C 1.591 178.337 176.600 0.244 0.000 1.029 146 E CA -0.013 56.491 56.400 0.174 0.000 0.896 146 E CB 0.402 30.184 29.700 0.135 0.000 1.012 146 E HN 0.070 nan 8.360 nan 0.000 0.475 147 K N 0.629 121.150 120.400 0.202 0.000 2.380 147 K HA 0.017 4.341 4.320 0.008 0.000 0.198 147 K C 1.240 177.916 176.600 0.127 0.000 1.070 147 K CA 0.646 57.040 56.287 0.179 0.000 1.040 147 K CB 0.593 33.177 32.500 0.140 0.000 0.903 147 K HN 0.140 nan 8.250 nan 0.000 0.549 148 V N 0.297 120.314 119.914 0.172 0.000 3.362 148 V HA 0.037 4.161 4.120 0.008 0.000 0.275 148 V C 0.991 177.210 176.094 0.208 0.000 1.208 148 V CA 0.567 62.973 62.300 0.177 0.000 1.195 148 V CB -2.112 29.828 31.823 0.196 0.000 0.843 148 V HN 0.206 nan 8.190 nan 0.000 0.556 149 G N 1.033 109.983 108.800 0.249 0.000 2.138 149 G HA2 0.254 4.219 3.960 0.008 0.000 0.256 149 G HA3 0.254 4.219 3.960 0.008 0.000 0.256 149 G C -0.109 174.777 174.900 -0.023 0.000 1.141 149 G CA 0.642 45.769 45.100 0.046 0.000 0.967 149 G HN 0.931 nan 8.290 nan 0.000 0.435 150 K N 2.049 122.051 120.400 -0.663 0.000 3.221 150 K HA -0.081 4.243 4.320 0.008 0.000 0.405 150 K C -0.803 175.531 176.600 -0.444 0.000 1.279 150 K CA -0.570 55.502 56.287 -0.358 0.000 1.004 150 K CB -0.229 32.249 32.500 -0.037 0.000 1.209 150 K HN 0.651 nan 8.250 nan 0.000 0.438 151 N N 0.808 119.345 118.700 -0.271 0.000 2.431 151 N HA 0.192 4.936 4.740 0.008 0.000 0.289 151 N C -0.272 175.234 175.510 -0.008 0.000 1.277 151 N CA -0.456 52.565 53.050 -0.048 0.000 0.972 151 N CB 0.533 39.032 38.487 0.019 0.000 1.143 151 N HN 0.439 nan 8.380 nan 0.000 0.578 152 D N -0.246 120.171 120.400 0.027 0.000 2.427 152 D HA 0.127 4.772 4.640 0.008 0.000 0.224 152 D C -0.642 175.646 176.300 -0.021 0.000 1.157 152 D CA 0.419 54.424 54.000 0.008 0.000 0.828 152 D CB 0.194 41.007 40.800 0.022 0.000 0.974 152 D HN 0.357 nan 8.370 nan 0.000 0.498 153 D N -0.162 120.222 120.400 -0.028 0.000 2.556 153 D HA 0.035 4.679 4.640 0.008 0.000 0.237 153 D C 0.343 176.612 176.300 -0.052 0.000 1.296 153 D CA -0.026 53.938 54.000 -0.061 0.000 0.807 153 D CB 1.492 42.266 40.800 -0.044 0.000 1.084 153 D HN -0.016 nan 8.370 nan 0.000 0.510 154 V N 0.458 120.356 119.914 -0.027 0.000 2.450 154 V HA 0.159 4.284 4.120 0.008 0.000 0.281 154 V C 1.288 177.435 176.094 0.088 0.000 1.019 154 V CA -0.230 62.078 62.300 0.013 0.000 1.062 154 V CB 0.029 31.830 31.823 -0.037 0.000 0.979 154 V HN -0.034 nan 8.190 nan 0.000 0.477 155 F N 3.684 123.636 119.950 0.004 0.000 2.123 155 F HA 0.329 4.861 4.527 0.008 0.000 0.276 155 F C 1.133 176.960 175.800 0.045 0.000 1.198 155 F CA 0.078 58.095 58.000 0.029 0.000 1.102 155 F CB 0.254 39.282 39.000 0.047 0.000 1.023 155 F HN 0.520 nan 8.300 nan 0.000 0.506 156 L N 2.314 123.728 121.223 0.318 0.000 3.523 156 L HA -0.161 4.184 4.340 0.008 0.000 0.668 156 L C -0.173 176.823 176.870 0.210 0.000 1.211 156 L CA 0.639 55.563 54.840 0.140 0.000 1.096 156 L CB -2.138 39.961 42.059 0.065 0.000 1.617 156 L HN 0.541 nan 8.230 nan 0.000 0.873 157 T N 0.042 114.576 114.554 -0.034 0.000 2.891 157 T HA 0.414 4.769 4.350 0.008 0.000 0.296 157 T C 1.524 176.339 174.700 0.191 0.000 1.025 157 T CA 0.294 62.402 62.100 0.013 0.000 1.149 157 T CB 0.830 69.586 68.868 -0.188 0.000 1.007 157 T HN 2.213 nan 8.240 nan 0.000 0.528 158 G N 1.732 110.603 108.800 0.118 0.000 2.179 158 G HA2 -0.206 3.758 3.960 0.008 0.000 0.257 158 G HA3 -0.206 3.758 3.960 0.008 0.000 0.257 158 G C -0.360 174.358 174.900 -0.303 0.000 1.010 158 G CA -0.021 45.044 45.100 -0.058 0.000 0.736 158 G HN 0.871 nan 8.290 nan 0.000 0.513 159 W N -0.143 121.157 121.300 0.001 0.000 3.259 159 W HA 0.510 5.175 4.660 0.008 0.000 0.331 159 W C -0.736 175.774 176.519 -0.016 0.000 1.144 159 W CA -1.012 56.319 57.345 -0.024 0.000 1.227 159 W CB 1.282 30.714 29.460 -0.046 0.000 1.371 159 W HN -0.031 nan 8.180 nan 0.000 0.491 160 D N 3.341 123.850 120.400 0.183 0.000 2.277 160 D HA 0.315 4.960 4.640 0.008 0.000 0.249 160 D C -0.113 176.262 176.300 0.124 0.000 1.134 160 D CA -0.032 54.035 54.000 0.112 0.000 0.863 160 D CB 1.424 42.256 40.800 0.053 0.000 1.143 160 D HN 0.215 nan 8.370 nan 0.000 0.458 161 I N 2.421 123.036 120.570 0.076 0.000 2.312 161 I HA 0.033 4.207 4.170 0.008 0.000 0.291 161 I C 1.342 177.472 176.117 0.022 0.000 1.031 161 I CA -0.258 61.059 61.300 0.029 0.000 1.293 161 I CB 1.247 39.244 38.000 -0.005 0.000 1.403 161 I HN 0.220 nan 8.210 nan 0.000 0.484 162 E N 3.205 123.416 120.200 0.018 0.000 2.075 162 E HA 0.031 4.385 4.350 0.008 0.000 0.190 162 E C -0.169 176.448 176.600 0.029 0.000 0.969 162 E CA 0.687 57.101 56.400 0.023 0.000 0.815 162 E CB 0.394 30.107 29.700 0.021 0.000 0.776 162 E HN 0.708 nan 8.360 nan 0.000 0.457 163 S N -1.003 114.719 115.700 0.038 0.000 2.586 163 S HA 0.267 4.741 4.470 0.008 0.000 0.296 163 S C -1.208 173.489 174.600 0.161 0.000 1.120 163 S CA -0.832 57.414 58.200 0.077 0.000 0.927 163 S CB -0.417 62.814 63.200 0.052 0.000 1.114 163 S HN 0.162 nan 8.310 nan 0.000 0.453 164 F N 4.264 124.208 119.950 -0.010 0.000 2.334 164 F HA 0.564 5.096 4.527 0.008 0.000 0.367 164 F C 0.708 176.535 175.800 0.044 0.000 1.115 164 F CA -0.083 57.926 58.000 0.015 0.000 1.116 164 F CB 0.808 39.819 39.000 0.018 0.000 1.230 164 F HN 0.975 nan 8.300 nan 0.000 0.484 165 T N 2.461 117.001 114.554 -0.023 0.000 2.718 165 T HA 0.922 5.277 4.350 0.008 0.000 0.267 165 T C -0.768 173.758 174.700 -0.291 0.000 0.957 165 T CA -0.912 61.090 62.100 -0.163 0.000 1.025 165 T CB 1.821 70.653 68.868 -0.059 0.000 1.355 165 T HN 0.720 nan 8.240 nan 0.000 0.572 166 A N 0.074 122.725 122.820 -0.282 0.000 2.566 166 A HA 0.609 4.934 4.320 0.008 0.000 0.297 166 A C -0.894 176.526 177.584 -0.273 0.000 1.059 166 A CA -0.817 50.972 52.037 -0.413 0.000 0.691 166 A CB 1.384 19.816 19.000 -0.946 0.000 1.282 166 A HN 0.929 nan 8.150 nan 0.000 0.401 167 V N 4.026 123.813 119.914 -0.212 0.000 2.390 167 V HA 0.101 4.226 4.120 0.008 0.000 0.260 167 V C 1.907 177.906 176.094 -0.160 0.000 1.043 167 V CA 0.563 62.781 62.300 -0.137 0.000 1.047 167 V CB 0.046 31.820 31.823 -0.083 0.000 1.066 167 V HN 1.186 nan 8.190 nan 0.000 0.481 168 V N 2.740 122.574 119.914 -0.133 0.000 2.282 168 V HA -0.145 3.979 4.120 0.008 0.000 0.249 168 V C 1.188 177.225 176.094 -0.096 0.000 1.057 168 V CA 1.188 63.420 62.300 -0.114 0.000 1.032 168 V CB -0.651 31.123 31.823 -0.082 0.000 0.645 168 V HN 0.700 nan 8.190 nan 0.000 0.447 169 K N 2.970 123.317 120.400 -0.089 0.000 2.349 169 K HA 0.337 4.661 4.320 0.008 0.000 0.289 169 K C -2.273 174.263 176.600 -0.108 0.000 1.064 169 K CA -1.440 54.794 56.287 -0.088 0.000 0.947 169 K CB 0.675 33.126 32.500 -0.082 0.000 1.007 169 K HN 0.445 nan 8.250 nan 0.000 0.478 170 P HA 0.118 nan 4.420 nan 0.000 0.274 170 P C -1.005 176.176 177.300 -0.197 0.000 1.246 170 P CA -0.580 62.441 63.100 -0.132 0.000 0.795 170 P CB 0.790 32.428 31.700 -0.104 0.000 1.006 171 A N 2.139 124.791 122.820 -0.279 0.000 2.253 171 A HA 0.396 4.721 4.320 0.008 0.000 0.316 171 A C -0.344 176.791 177.584 -0.747 0.000 1.327 171 A CA -0.525 51.212 52.037 -0.499 0.000 0.917 171 A CB -0.626 18.048 19.000 -0.543 0.000 1.162 171 A HN 0.435 nan 8.150 nan 0.000 0.535 172 N N 2.192 120.540 118.700 -0.586 0.000 2.437 172 N HA 0.589 5.334 4.740 0.008 0.000 0.259 172 N C -0.960 174.257 175.510 -0.488 0.000 0.983 172 N CA 0.010 52.786 53.050 -0.456 0.000 0.937 172 N CB 0.583 38.943 38.487 -0.212 0.000 1.122 172 N HN 0.481 nan 8.380 nan 0.000 0.499 173 F N 0.242 120.159 119.950 -0.055 0.000 2.457 173 F HA 0.723 5.254 4.527 0.008 0.000 0.330 173 F C 0.835 176.612 175.800 -0.040 0.000 1.069 173 F CA -1.422 56.548 58.000 -0.050 0.000 1.009 173 F CB 0.879 39.846 39.000 -0.055 0.000 1.276 173 F HN 0.283 nan 8.300 nan 0.000 0.492 174 A N 1.880 124.813 122.820 0.187 0.000 2.258 174 A HA 0.670 4.995 4.320 0.008 0.000 0.316 174 A C -1.496 176.138 177.584 0.084 0.000 1.279 174 A CA -0.439 51.658 52.037 0.100 0.000 0.876 174 A CB 0.528 19.559 19.000 0.051 0.000 1.170 174 A HN 0.623 nan 8.150 nan 0.000 0.520 175 L N 2.432 123.687 121.223 0.053 0.000 2.401 175 L HA 0.452 4.796 4.340 0.008 0.000 0.263 175 L C -0.121 176.745 176.870 -0.007 0.000 1.004 175 L CA 0.207 55.046 54.840 -0.002 0.000 0.881 175 L CB -0.160 41.870 42.059 -0.049 0.000 1.219 175 L HN 0.922 nan 8.230 nan 0.000 0.441 176 E N 2.834 123.029 120.200 -0.008 0.000 2.266 176 E HA -0.249 4.106 4.350 0.008 0.000 0.209 176 E C -0.281 176.318 176.600 -0.002 0.000 1.286 176 E CA 0.721 57.116 56.400 -0.008 0.000 0.677 176 E CB -1.144 28.547 29.700 -0.014 0.000 1.173 176 E HN 0.888 nan 8.360 nan 0.000 0.384 177 D N -0.508 119.893 120.400 0.001 0.000 2.792 177 D HA -0.232 4.413 4.640 0.008 0.000 0.231 177 D C -0.182 176.120 176.300 0.003 0.000 1.160 177 D CA 1.721 55.722 54.000 0.002 0.000 0.697 177 D CB -0.217 40.582 40.800 -0.002 0.000 1.070 177 D HN 0.393 nan 8.370 nan 0.000 0.426 178 R N -0.217 120.288 120.500 0.008 0.000 2.523 178 R HA 0.321 4.666 4.340 0.008 0.000 0.278 178 R C -1.225 175.089 176.300 0.024 0.000 1.150 178 R CA -0.995 55.111 56.100 0.011 0.000 0.987 178 R CB 1.004 31.308 30.300 0.007 0.000 1.232 178 R HN 0.075 nan 8.270 nan 0.000 0.424 179 L N 1.031 122.269 121.223 0.024 0.000 2.380 179 L HA 0.500 4.845 4.340 0.008 0.000 0.273 179 L C -0.392 176.510 176.870 0.053 0.000 1.138 179 L CA 0.351 55.216 54.840 0.042 0.000 0.832 179 L CB 0.721 42.791 42.059 0.019 0.000 1.124 179 L HN 0.596 nan 8.230 nan 0.000 0.454 180 E N 1.585 121.849 120.200 0.107 0.000 2.299 180 E HA 0.649 5.003 4.350 0.008 0.000 0.260 180 E C -1.122 175.549 176.600 0.120 0.000 0.944 180 E CA -0.990 55.482 56.400 0.120 0.000 0.815 180 E CB 1.878 31.667 29.700 0.147 0.000 1.252 180 E HN 0.709 nan 8.360 nan 0.000 0.418 181 S N 0.800 116.549 115.700 0.081 0.000 2.647 181 S HA 0.297 4.772 4.470 0.008 0.000 0.300 181 S C -1.350 173.276 174.600 0.043 0.000 1.129 181 S CA -0.750 57.453 58.200 0.006 0.000 1.029 181 S CB 0.693 63.877 63.200 -0.026 0.000 1.007 181 S HN 0.395 nan 8.310 nan 0.000 0.484 182 K N 5.435 125.850 120.400 0.025 0.000 2.270 182 K HA 0.590 4.914 4.320 0.008 0.000 0.255 182 K C -1.353 175.231 176.600 -0.027 0.000 0.936 182 K CA -0.668 55.654 56.287 0.059 0.000 0.809 182 K CB 1.002 33.633 32.500 0.218 0.000 1.131 182 K HN 0.643 nan 8.250 nan 0.000 0.427 183 L N 1.867 123.104 121.223 0.023 0.000 2.322 183 L HA 0.354 4.698 4.340 0.008 0.000 0.269 183 L C -0.563 176.387 176.870 0.134 0.000 1.012 183 L CA -0.902 53.952 54.840 0.023 0.000 0.815 183 L CB 1.738 43.825 42.059 0.047 0.000 1.295 183 L HN 0.682 nan 8.230 nan 0.000 0.438 184 D N 0.676 121.116 120.400 0.068 0.000 2.461 184 D HA 0.229 4.873 4.640 0.008 0.000 0.240 184 D C -1.277 175.092 176.300 0.114 0.000 1.094 184 D CA -0.254 53.910 54.000 0.272 0.000 0.868 184 D CB 0.463 41.387 40.800 0.207 0.000 1.062 184 D HN 0.101 nan 8.370 nan 0.000 0.530 185 Y N 1.982 122.422 120.300 0.234 0.000 2.365 185 Y HA 0.283 4.837 4.550 0.007 0.000 0.340 185 Y C 0.739 176.832 175.900 0.322 0.000 1.016 185 Y CA -0.202 58.019 58.100 0.200 0.000 1.196 185 Y CB 1.127 39.736 38.460 0.247 0.000 1.167 185 Y HN 0.160 nan 8.280 nan 0.000 0.509 186 Q N 3.727 123.741 119.800 0.358 0.000 2.347 186 Q HA 0.357 4.702 4.340 0.008 0.000 0.262 186 Q C -1.418 174.782 176.000 0.334 0.000 0.980 186 Q CA -1.030 54.923 55.803 0.250 0.000 0.867 186 Q CB 1.959 30.776 28.738 0.131 0.000 1.242 186 Q HN 0.452 nan 8.270 nan 0.000 0.453 187 L N 4.026 125.292 121.223 0.072 0.000 2.295 187 L HA 0.349 4.693 4.340 0.008 0.000 0.281 187 L C -0.845 175.906 176.870 -0.198 0.000 1.018 187 L CA -0.115 54.677 54.840 -0.079 0.000 0.841 187 L CB 0.795 42.638 42.059 -0.359 0.000 1.218 187 L HN 0.447 nan 8.230 nan 0.000 0.424 188 R N 6.477 126.917 120.500 -0.100 0.000 2.229 188 R HA 0.619 4.964 4.340 0.008 0.000 0.328 188 R C -0.799 175.446 176.300 -0.091 0.000 1.009 188 R CA -0.442 55.595 56.100 -0.106 0.000 0.864 188 R CB 1.105 31.380 30.300 -0.042 0.000 1.085 188 R HN 0.757 nan 8.270 nan 0.000 0.453 189 I N -1.107 119.403 120.570 -0.099 0.000 2.730 189 I HA 0.473 4.648 4.170 0.008 0.000 0.298 189 I C -0.066 176.164 176.117 0.188 0.000 1.089 189 I CA -0.946 60.363 61.300 0.015 0.000 1.041 189 I CB 2.334 40.271 38.000 -0.105 0.000 1.235 189 I HN 0.380 nan 8.210 nan 0.000 0.423 190 S N 4.052 119.902 115.700 0.250 0.000 2.549 190 S HA 0.626 5.100 4.470 0.008 0.000 0.297 190 S C -0.275 174.449 174.600 0.207 0.000 1.115 190 S CA -0.798 57.541 58.200 0.232 0.000 1.059 190 S CB 1.838 65.107 63.200 0.115 0.000 1.046 190 S HN 0.888 nan 8.310 nan 0.000 0.506 191 R N 1.378 121.789 120.500 -0.148 0.000 2.582 191 R HA 0.228 4.573 4.340 0.008 0.000 0.271 191 R C -0.195 175.849 176.300 -0.427 0.000 1.078 191 R CA -0.092 55.523 56.100 -0.807 0.000 1.127 191 R CB 0.326 29.950 30.300 -1.128 0.000 1.038 191 R HN 0.803 nan 8.270 nan 0.000 0.500 192 Q N 3.823 123.297 119.800 -0.543 0.000 3.006 192 Q HA 0.076 4.420 4.340 0.008 0.000 0.260 192 Q C -1.074 174.615 176.000 -0.518 0.000 1.356 192 Q CA -0.416 55.139 55.803 -0.414 0.000 1.070 192 Q CB 0.012 28.570 28.738 -0.300 0.000 1.507 192 Q HN 0.495 nan 8.270 nan 0.000 0.568 193 Y N -0.813 119.172 120.300 -0.525 0.000 2.702 193 Y HA 0.142 4.697 4.550 0.007 0.000 0.336 193 Y C 0.365 176.195 175.900 -0.118 0.000 1.235 193 Y CA -0.186 57.523 58.100 -0.652 0.000 1.492 193 Y CB 0.270 38.345 38.460 -0.643 0.000 1.308 193 Y HN 0.487 nan 8.280 nan 0.000 0.589 194 F N 0.173 119.950 119.950 -0.289 0.000 1.778 194 F HA -0.200 4.332 4.527 0.008 0.000 0.253 194 F C 1.705 177.523 175.800 0.030 0.000 1.274 194 F CA 1.019 58.924 58.000 -0.159 0.000 1.218 194 F CB -1.139 37.671 39.000 -0.317 0.000 2.095 194 F HN 0.427 nan 8.300 nan 0.000 0.102 195 S N 0.872 116.660 115.700 0.147 0.000 2.520 195 S HA -0.163 4.312 4.470 0.008 0.000 0.249 195 S C 1.346 176.029 174.600 0.137 0.000 0.983 195 S CA 1.521 59.776 58.200 0.091 0.000 0.958 195 S CB -0.934 62.421 63.200 0.259 0.000 0.750 195 S HN 0.561 nan 8.310 nan 0.000 0.527 196 Y N 0.843 121.055 120.300 -0.146 0.000 2.544 196 Y HA 0.363 4.917 4.550 0.008 0.000 0.286 196 Y C 1.752 177.586 175.900 -0.110 0.000 1.141 196 Y CA -0.954 57.076 58.100 -0.117 0.000 1.299 196 Y CB -0.538 37.816 38.460 -0.176 0.000 1.030 196 Y HN 0.324 nan 8.280 nan 0.000 0.543 197 I N 0.010 120.562 120.570 -0.030 0.000 2.522 197 I HA -0.044 4.131 4.170 0.008 0.000 0.240 197 I C -0.645 175.380 176.117 -0.153 0.000 1.078 197 I CA 0.212 61.460 61.300 -0.086 0.000 1.422 197 I CB -1.123 36.814 38.000 -0.105 0.000 1.188 197 I HN -0.085 nan 8.210 nan 0.000 0.442 198 P HA -0.049 nan 4.420 nan 0.000 0.230 198 P C 0.691 177.949 177.300 -0.070 0.000 1.158 198 P CA 1.340 64.357 63.100 -0.139 0.000 0.769 198 P CB -0.019 31.584 31.700 -0.162 0.000 0.807 199 N N -2.006 116.656 118.700 -0.064 0.000 2.332 199 N HA 0.133 4.878 4.740 0.008 0.000 0.190 199 N C 0.958 176.512 175.510 0.073 0.000 1.117 199 N CA 0.423 53.475 53.050 0.003 0.000 0.883 199 N CB 0.752 39.223 38.487 -0.027 0.000 1.089 199 N HN 0.086 nan 8.380 nan 0.000 0.480 200 I N 0.425 120.991 120.570 -0.008 0.000 3.664 200 I HA 0.089 4.264 4.170 0.008 0.000 0.251 200 I C 1.923 177.938 176.117 -0.171 0.000 1.134 200 I CA 0.073 61.373 61.300 -0.000 0.000 1.520 200 I CB -0.662 37.335 38.000 -0.004 0.000 1.638 200 I HN -0.197 nan 8.210 nan 0.000 0.431 201 I N 1.806 122.310 120.570 -0.110 0.000 2.076 201 I HA -0.249 3.925 4.170 0.008 0.000 0.237 201 I C 2.781 178.714 176.117 -0.307 0.000 1.059 201 I CA 1.637 62.857 61.300 -0.133 0.000 1.317 201 I CB -1.169 36.831 38.000 0.001 0.000 1.037 201 I HN 0.173 nan 8.210 nan 0.000 0.398 202 L N 0.508 121.524 121.223 -0.345 0.000 1.956 202 L HA -0.197 4.147 4.340 0.008 0.000 0.216 202 L C 0.171 176.531 176.870 -0.849 0.000 1.073 202 L CA 2.359 56.804 54.840 -0.659 0.000 0.762 202 L CB -2.436 39.279 42.059 -0.574 0.000 0.889 202 L HN 0.150 nan 8.230 nan 0.000 0.433 203 P HA -0.230 nan 4.420 nan 0.000 0.216 203 P C 1.969 178.863 177.300 -0.678 0.000 1.154 203 P CA 1.674 64.526 63.100 -0.413 0.000 0.865 203 P CB -0.058 31.500 31.700 -0.235 0.000 0.789 204 M N -1.646 117.437 119.600 -0.861 0.000 2.080 204 M HA -0.189 4.296 4.480 0.008 0.000 0.260 204 M C 2.047 178.014 176.300 -0.555 0.000 1.068 204 M CA 1.921 56.757 55.300 -0.772 0.000 1.109 204 M CB -0.772 31.506 32.600 -0.537 0.000 1.342 204 M HN -0.066 nan 8.290 nan 0.000 0.405 205 L N -0.991 119.860 121.223 -0.621 0.000 1.976 205 L HA -0.234 4.110 4.340 0.008 0.000 0.209 205 L C 2.266 178.510 176.870 -1.042 0.000 1.071 205 L CA 1.605 55.921 54.840 -0.873 0.000 0.746 205 L CB -0.809 40.787 42.059 -0.772 0.000 0.890 205 L HN 0.266 nan 8.230 nan 0.000 0.432 206 F N 0.576 120.145 119.950 -0.635 0.000 2.063 206 F HA -0.389 4.143 4.527 0.008 0.000 0.297 206 F C 2.549 178.136 175.800 -0.355 0.000 1.099 206 F CA 1.648 59.427 58.000 -0.368 0.000 1.220 206 F CB -0.576 38.313 39.000 -0.186 0.000 0.972 206 F HN 0.187 nan 8.300 nan 0.000 0.487 207 I N -0.962 119.520 120.570 -0.147 0.000 2.361 207 I HA -0.222 3.952 4.170 0.008 0.000 0.251 207 I C 2.242 178.207 176.117 -0.253 0.000 1.133 207 I CA 1.298 62.522 61.300 -0.127 0.000 1.413 207 I CB -0.578 37.389 38.000 -0.056 0.000 1.073 207 I HN 0.172 nan 8.210 nan 0.000 0.424 208 L N 0.510 121.427 121.223 -0.510 0.000 2.093 208 L HA -0.073 4.272 4.340 0.008 0.000 0.208 208 L C 2.135 178.368 176.870 -1.061 0.000 1.085 208 L CA 1.808 56.125 54.840 -0.872 0.000 0.755 208 L CB -0.620 40.787 42.059 -1.086 0.000 0.904 208 L HN 0.116 nan 8.230 nan 0.000 0.435 209 F N 0.113 119.662 119.950 -0.668 0.000 2.074 209 F HA -0.082 4.449 4.527 0.007 0.000 0.293 209 F C 2.425 178.056 175.800 -0.282 0.000 1.116 209 F CA 1.099 58.822 58.000 -0.463 0.000 1.212 209 F CB -1.287 37.677 39.000 -0.061 0.000 0.998 209 F HN -0.018 nan 8.300 nan 0.000 0.471 210 I N 0.058 120.623 120.570 -0.008 0.000 2.181 210 I HA -0.424 3.751 4.170 0.008 0.000 0.247 210 I C 2.724 178.780 176.117 -0.101 0.000 1.081 210 I CA 1.763 63.038 61.300 -0.041 0.000 1.340 210 I CB -0.910 37.064 38.000 -0.043 0.000 1.036 210 I HN 0.251 nan 8.210 nan 0.000 0.417 211 S N 1.888 117.439 115.700 -0.248 0.000 2.378 211 S HA -0.240 4.234 4.470 0.008 0.000 0.229 211 S C 1.374 175.850 174.600 -0.206 0.000 1.052 211 S CA 2.207 60.226 58.200 -0.301 0.000 1.084 211 S CB -0.596 62.175 63.200 -0.716 0.000 0.950 211 S HN 0.648 nan 8.310 nan 0.000 0.440 212 W N 0.895 122.019 121.300 -0.294 0.000 3.151 212 W HA 0.600 5.264 4.660 0.006 0.000 0.424 212 W C 1.335 177.657 176.519 -0.328 0.000 1.012 212 W CA -0.514 56.466 57.345 -0.608 0.000 2.018 212 W CB -1.644 27.429 29.460 -0.646 0.000 1.087 212 W HN 0.086 nan 8.180 nan 0.000 0.740 213 T N 1.056 115.696 114.554 0.145 0.000 3.072 213 T HA 0.077 4.431 4.350 0.008 0.000 0.266 213 T C 1.741 176.581 174.700 0.233 0.000 1.127 213 T CA 1.538 63.734 62.100 0.160 0.000 1.107 213 T CB -0.107 68.780 68.868 0.033 0.000 0.910 213 T HN 0.298 nan 8.240 nan 0.000 0.513 214 A N -0.524 122.339 122.820 0.071 0.000 2.291 214 A HA 0.353 4.677 4.320 0.008 0.000 0.220 214 A C 1.339 179.068 177.584 0.241 0.000 1.262 214 A CA -0.063 52.039 52.037 0.108 0.000 0.867 214 A CB -0.808 18.212 19.000 0.032 0.000 0.888 214 A HN 0.673 nan 8.150 nan 0.000 0.487 215 F N -2.285 117.817 119.950 0.252 0.000 2.754 215 F HA 0.038 4.568 4.527 0.005 0.000 0.297 215 F C 1.184 176.851 175.800 -0.222 0.000 1.122 215 F CA -0.342 57.597 58.000 -0.102 0.000 1.400 215 F CB 0.277 39.035 39.000 -0.403 0.000 1.117 215 F HN 0.487 nan 8.300 nan 0.000 0.587 216 W N 0.660 122.050 121.300 0.149 0.000 2.862 216 W HA 0.302 4.966 4.660 0.006 0.000 0.426 216 W C 0.383 176.939 176.519 0.061 0.000 0.950 216 W CA -0.042 57.350 57.345 0.078 0.000 2.150 216 W CB 0.367 29.859 29.460 0.053 0.000 1.161 216 W HN -0.229 nan 8.180 nan 0.000 0.696 217 S N -0.561 115.284 115.700 0.242 0.000 2.599 217 S HA 0.558 5.033 4.470 0.008 0.000 0.287 217 S C 0.572 175.251 174.600 0.133 0.000 1.105 217 S CA -0.162 58.140 58.200 0.169 0.000 0.899 217 S CB 2.001 65.293 63.200 0.153 0.000 1.100 217 S HN -0.040 nan 8.310 nan 0.000 0.482 218 T N 0.949 115.573 114.554 0.117 0.000 2.954 218 T HA 0.165 4.519 4.350 0.008 0.000 0.252 218 T C 0.445 175.238 174.700 0.154 0.000 0.983 218 T CA 0.254 62.423 62.100 0.117 0.000 0.941 218 T CB -0.075 68.842 68.868 0.081 0.000 1.141 218 T HN 0.769 nan 8.240 nan 0.000 0.500 219 S N 2.358 118.139 115.700 0.135 0.000 2.481 219 S HA 0.132 4.606 4.470 0.008 0.000 0.282 219 S C 0.796 175.501 174.600 0.175 0.000 1.243 219 S CA -0.636 57.652 58.200 0.147 0.000 1.078 219 S CB 0.143 63.400 63.200 0.095 0.000 0.916 219 S HN 0.312 nan 8.310 nan 0.000 0.495 220 Y N 3.023 123.371 120.300 0.079 0.000 2.181 220 Y HA -0.131 4.422 4.550 0.004 0.000 0.288 220 Y C 2.371 178.260 175.900 -0.017 0.000 1.146 220 Y CA 2.168 60.261 58.100 -0.011 0.000 1.164 220 Y CB -0.308 38.020 38.460 -0.219 0.000 0.982 220 Y HN 0.767 nan 8.280 nan 0.000 0.515 221 E N 0.492 120.711 120.200 0.032 0.000 2.070 221 E HA -0.203 4.152 4.350 0.008 0.000 0.197 221 E C 2.037 178.594 176.600 -0.072 0.000 1.004 221 E CA 1.496 57.870 56.400 -0.042 0.000 0.805 221 E CB -0.520 29.198 29.700 0.030 0.000 0.744 221 E HN 0.492 nan 8.360 nan 0.000 0.451 222 A N -0.019 122.789 122.820 -0.020 0.000 2.251 222 A HA 0.049 4.373 4.320 0.008 0.000 0.209 222 A C 1.581 179.151 177.584 -0.024 0.000 1.187 222 A CA 0.343 52.371 52.037 -0.013 0.000 0.823 222 A CB -0.095 18.916 19.000 0.019 0.000 0.846 222 A HN 0.107 nan 8.150 nan 0.000 0.486 223 N N -0.378 118.289 118.700 -0.055 0.000 2.402 223 N HA -0.044 4.701 4.740 0.008 0.000 0.174 223 N C 1.837 177.274 175.510 -0.122 0.000 1.027 223 N CA 1.503 54.524 53.050 -0.048 0.000 0.891 223 N CB 0.046 38.544 38.487 0.018 0.000 1.016 223 N HN 0.413 nan 8.380 nan 0.000 0.439 224 V N -1.638 118.121 119.914 -0.259 0.000 2.346 224 V HA -0.027 4.097 4.120 0.008 0.000 0.244 224 V C 1.797 177.819 176.094 -0.119 0.000 1.037 224 V CA 1.626 63.780 62.300 -0.243 0.000 1.029 224 V CB -1.318 30.259 31.823 -0.411 0.000 0.663 224 V HN 0.044 nan 8.190 nan 0.000 0.454 225 T N 1.025 115.516 114.554 -0.105 0.000 2.969 225 T HA -0.034 4.320 4.350 0.008 0.000 0.271 225 T C 1.627 176.309 174.700 -0.030 0.000 1.127 225 T CA 1.779 63.848 62.100 -0.053 0.000 1.102 225 T CB -0.248 68.597 68.868 -0.040 0.000 0.855 225 T HN 0.331 nan 8.240 nan 0.000 0.536 226 L N 0.214 121.416 121.223 -0.034 0.000 2.296 226 L HA 0.130 4.475 4.340 0.008 0.000 0.193 226 L C 2.468 179.338 176.870 -0.000 0.000 1.123 226 L CA 0.993 55.824 54.840 -0.015 0.000 0.805 226 L CB -0.738 41.314 42.059 -0.012 0.000 1.004 226 L HN 0.097 nan 8.230 nan 0.000 0.478 227 V N -0.459 119.455 119.914 -0.001 0.000 2.490 227 V HA -0.197 3.928 4.120 0.008 0.000 0.250 227 V C 2.537 178.698 176.094 0.111 0.000 1.061 227 V CA 1.107 63.431 62.300 0.039 0.000 1.064 227 V CB -0.413 31.435 31.823 0.042 0.000 0.670 227 V HN 0.210 nan 8.190 nan 0.000 0.461 228 V N -0.440 119.507 119.914 0.056 0.000 2.407 228 V HA -0.168 3.956 4.120 0.008 0.000 0.245 228 V C 2.597 178.721 176.094 0.050 0.000 1.041 228 V CA 2.035 64.371 62.300 0.059 0.000 1.040 228 V CB -0.276 31.557 31.823 0.016 0.000 0.671 228 V HN 0.530 nan 8.190 nan 0.000 0.455 229 S N 0.564 116.284 115.700 0.032 0.000 2.365 229 S HA -0.252 4.223 4.470 0.008 0.000 0.225 229 S C 2.217 176.844 174.600 0.046 0.000 1.039 229 S CA 2.247 60.464 58.200 0.027 0.000 1.033 229 S CB -0.513 62.696 63.200 0.015 0.000 0.887 229 S HN 0.881 nan 8.310 nan 0.000 0.447 230 T N 0.931 115.534 114.554 0.082 0.000 2.788 230 T HA -0.052 4.302 4.350 0.008 0.000 0.268 230 T C 1.756 176.508 174.700 0.088 0.000 1.044 230 T CA 1.196 63.374 62.100 0.131 0.000 1.139 230 T CB -0.598 68.376 68.868 0.176 0.000 0.867 230 T HN 0.228 nan 8.240 nan 0.000 0.454 231 L N 0.744 121.995 121.223 0.046 0.000 2.079 231 L HA 0.120 4.465 4.340 0.008 0.000 0.210 231 L C 2.331 179.084 176.870 -0.195 0.000 1.081 231 L CA 1.273 55.894 54.840 -0.365 0.000 0.752 231 L CB -0.737 41.247 42.059 -0.125 0.000 0.896 231 L HN 0.326 nan 8.230 nan 0.000 0.433 232 I N -0.452 120.087 120.570 -0.051 0.000 2.099 232 I HA -0.360 3.814 4.170 0.008 0.000 0.239 232 I C 2.574 178.685 176.117 -0.010 0.000 1.066 232 I CA 1.474 62.764 61.300 -0.017 0.000 1.324 232 I CB -0.543 37.458 38.000 0.001 0.000 1.037 232 I HN 0.383 nan 8.210 nan 0.000 0.401 233 A N -0.383 122.450 122.820 0.021 0.000 1.997 233 A HA -0.356 3.969 4.320 0.008 0.000 0.221 233 A C 2.078 179.765 177.584 0.173 0.000 1.172 233 A CA 2.403 54.495 52.037 0.092 0.000 0.645 233 A CB -1.131 17.948 19.000 0.132 0.000 0.813 233 A HN 0.632 nan 8.150 nan 0.000 0.454 234 H N -0.368 118.646 119.070 -0.094 0.000 2.389 234 H HA 0.035 4.595 4.556 0.008 0.000 0.299 234 H C 1.700 176.950 175.328 -0.130 0.000 1.081 234 H CA 1.763 57.691 56.048 -0.200 0.000 1.345 234 H CB -0.195 29.178 29.762 -0.648 0.000 1.393 234 H HN 0.473 nan 8.280 nan 0.000 0.520 235 I N 0.093 120.612 120.570 -0.085 0.000 2.226 235 I HA -0.243 3.932 4.170 0.008 0.000 0.245 235 I C 2.679 178.753 176.117 -0.071 0.000 1.100 235 I CA 0.991 62.278 61.300 -0.023 0.000 1.374 235 I CB -0.535 37.493 38.000 0.046 0.000 1.057 235 I HN 0.381 nan 8.210 nan 0.000 0.413 236 A N 0.557 123.325 122.820 -0.087 0.000 2.032 236 A HA -0.215 4.110 4.320 0.008 0.000 0.221 236 A C 2.023 179.400 177.584 -0.345 0.000 1.165 236 A CA 1.806 53.722 52.037 -0.201 0.000 0.645 236 A CB -0.810 18.054 19.000 -0.227 0.000 0.807 236 A HN 0.395 nan 8.150 nan 0.000 0.453 237 F N -1.063 118.758 119.950 -0.214 0.000 2.317 237 F HA 0.061 4.592 4.527 0.007 0.000 0.290 237 F C 2.105 177.754 175.800 -0.251 0.000 1.075 237 F CA 0.937 58.794 58.000 -0.239 0.000 1.380 237 F CB -0.509 38.322 39.000 -0.282 0.000 1.093 237 F HN 0.297 nan 8.300 nan 0.000 0.524 238 N N 1.080 119.685 118.700 -0.159 0.000 2.061 238 N HA -0.210 4.535 4.740 0.008 0.000 0.193 238 N C 1.790 177.272 175.510 -0.048 0.000 1.030 238 N CA 1.644 54.638 53.050 -0.094 0.000 0.856 238 N CB -0.290 38.207 38.487 0.018 0.000 1.023 238 N HN 0.243 nan 8.380 nan 0.000 0.424 239 I N -0.331 120.200 120.570 -0.066 0.000 2.353 239 I HA -0.175 3.999 4.170 0.008 0.000 0.248 239 I C 1.977 178.032 176.117 -0.104 0.000 1.119 239 I CA 0.409 61.665 61.300 -0.074 0.000 1.417 239 I CB -0.094 37.863 38.000 -0.072 0.000 1.078 239 I HN 0.286 nan 8.210 nan 0.000 0.421 240 L N 0.038 121.176 121.223 -0.141 0.000 2.083 240 L HA -0.158 4.186 4.340 0.008 0.000 0.209 240 L C 2.212 179.012 176.870 -0.117 0.000 1.083 240 L CA 1.701 56.447 54.840 -0.156 0.000 0.752 240 L CB -0.206 41.708 42.059 -0.241 0.000 0.899 240 L HN -0.047 nan 8.230 nan 0.000 0.433 241 V N -0.714 119.148 119.914 -0.088 0.000 2.446 241 V HA -0.169 3.955 4.120 0.008 0.000 0.244 241 V C 2.421 178.440 176.094 -0.127 0.000 1.039 241 V CA 1.550 63.805 62.300 -0.075 0.000 1.045 241 V CB -0.260 31.557 31.823 -0.011 0.000 0.681 241 V HN 0.545 nan 8.190 nan 0.000 0.459 242 E N -0.450 119.686 120.200 -0.107 0.000 2.268 242 E HA -0.199 4.155 4.350 0.008 0.000 0.195 242 E C 2.119 178.634 176.600 -0.142 0.000 0.995 242 E CA 1.437 57.761 56.400 -0.125 0.000 0.836 242 E CB 0.073 29.726 29.700 -0.079 0.000 0.763 242 E HN 0.525 nan 8.360 nan 0.000 0.491 243 T N 0.457 114.937 114.554 -0.124 0.000 2.851 243 T HA 0.006 4.361 4.350 0.008 0.000 0.262 243 T C 1.097 175.725 174.700 -0.119 0.000 1.043 243 T CA 0.533 62.568 62.100 -0.110 0.000 1.140 243 T CB -0.014 68.798 68.868 -0.092 0.000 0.872 243 T HN 0.125 nan 8.240 nan 0.000 0.446 244 N N 1.765 120.390 118.700 -0.126 0.000 2.623 244 N HA 0.226 4.970 4.740 0.008 0.000 0.263 244 N C -1.215 174.173 175.510 -0.205 0.000 1.218 244 N CA 0.106 53.092 53.050 -0.107 0.000 0.949 244 N CB 0.313 38.775 38.487 -0.043 0.000 1.270 244 N HN 0.173 nan 8.380 nan 0.000 0.507 245 L N 1.069 122.117 121.223 -0.292 0.000 2.705 245 L HA 0.359 4.704 4.340 0.008 0.000 0.260 245 L C -2.393 174.225 176.870 -0.420 0.000 0.921 245 L CA -1.535 52.992 54.840 -0.522 0.000 0.948 245 L CB 2.343 44.007 42.059 -0.659 0.000 1.427 245 L HN -0.015 nan 8.230 nan 0.000 0.432 246 P HA 0.210 nan 4.420 nan 0.000 0.274 246 P C -0.905 176.249 177.300 -0.244 0.000 1.256 246 P CA -0.531 62.413 63.100 -0.259 0.000 0.795 246 P CB 0.597 32.207 31.700 -0.150 0.000 1.038 247 K N 1.113 121.424 120.400 -0.149 0.000 2.121 247 K HA 0.121 4.446 4.320 0.008 0.000 0.235 247 K C 0.388 176.898 176.600 -0.149 0.000 1.200 247 K CA 0.169 56.372 56.287 -0.141 0.000 1.115 247 K CB -1.425 31.021 32.500 -0.089 0.000 1.474 247 K HN 0.524 nan 8.250 nan 0.000 0.295 248 T N -0.379 114.015 114.554 -0.267 0.000 2.934 248 T HA 0.083 4.437 4.350 0.008 0.000 0.306 248 T C -1.047 173.461 174.700 -0.320 0.000 1.042 248 T CA -0.969 60.860 62.100 -0.452 0.000 1.145 248 T CB 0.721 68.943 68.868 -1.078 0.000 0.982 248 T HN 0.240 nan 8.240 nan 0.000 0.544 249 P HA 0.131 nan 4.420 nan 0.000 0.249 249 P C -0.197 177.145 177.300 0.071 0.000 1.229 249 P CA 0.177 63.283 63.100 0.011 0.000 0.788 249 P CB -0.199 31.568 31.700 0.112 0.000 1.072 250 Y N -1.878 118.445 120.300 0.038 0.000 2.730 250 Y HA 0.788 5.342 4.550 0.008 0.000 0.325 250 Y C -0.037 175.897 175.900 0.056 0.000 1.132 250 Y CA -2.307 55.818 58.100 0.041 0.000 1.206 250 Y CB 0.082 38.565 38.460 0.038 0.000 1.390 250 Y HN -0.349 nan 8.280 nan 0.000 0.555 251 M N 2.129 121.888 119.600 0.265 0.000 2.205 251 M HA 0.431 4.915 4.480 0.008 0.000 0.344 251 M C -0.890 175.612 176.300 0.337 0.000 1.085 251 M CA -0.374 55.049 55.300 0.204 0.000 1.001 251 M CB 1.299 34.044 32.600 0.241 0.000 1.626 251 M HN 0.834 nan 8.290 nan 0.000 0.442 252 T N 3.034 117.746 114.554 0.263 0.000 2.868 252 T HA 0.109 4.464 4.350 0.008 0.000 0.292 252 T C 0.598 175.710 174.700 0.687 0.000 1.028 252 T CA -0.309 62.031 62.100 0.401 0.000 1.059 252 T CB 0.400 69.419 68.868 0.252 0.000 0.991 252 T HN 0.692 nan 8.240 nan 0.000 0.531 253 Y N 2.052 122.793 120.300 0.735 0.000 2.133 253 Y HA -0.131 4.423 4.550 0.008 0.000 0.287 253 Y C 2.658 178.851 175.900 0.489 0.000 1.134 253 Y CA 2.201 60.840 58.100 0.898 0.000 1.133 253 Y CB -1.146 37.886 38.460 0.954 0.000 0.987 253 Y HN 0.761 nan 8.280 nan 0.000 0.502 254 T N -1.498 113.301 114.554 0.409 0.000 3.007 254 T HA -0.028 4.327 4.350 0.008 0.000 0.270 254 T C 2.005 176.796 174.700 0.152 0.000 1.107 254 T CA 0.944 63.170 62.100 0.211 0.000 1.118 254 T CB -0.842 68.275 68.868 0.414 0.000 0.889 254 T HN 0.492 nan 8.240 nan 0.000 0.506 255 G N 0.802 109.720 108.800 0.197 0.000 2.494 255 G HA2 0.274 4.238 3.960 0.008 0.000 0.216 255 G HA3 0.274 4.238 3.960 0.008 0.000 0.216 255 G C 1.647 176.654 174.900 0.178 0.000 1.140 255 G CA 0.481 45.677 45.100 0.160 0.000 0.801 255 G HN 0.597 nan 8.290 nan 0.000 0.536 256 A N 1.818 124.722 122.820 0.140 0.000 1.824 256 A HA 0.010 4.335 4.320 0.008 0.000 0.215 256 A C 2.405 180.034 177.584 0.075 0.000 1.209 256 A CA 1.581 53.662 52.037 0.073 0.000 0.614 256 A CB -0.697 18.237 19.000 -0.110 0.000 0.852 256 A HN 0.679 nan 8.150 nan 0.000 0.447 257 I N -1.857 118.645 120.570 -0.114 0.000 2.264 257 I HA -0.194 3.980 4.170 0.008 0.000 0.248 257 I C 2.219 178.378 176.117 0.070 0.000 1.111 257 I CA 2.044 63.282 61.300 -0.104 0.000 1.382 257 I CB -0.269 37.574 38.000 -0.262 0.000 1.060 257 I HN 0.339 nan 8.210 nan 0.000 0.418 258 I N -0.021 120.625 120.570 0.126 0.000 2.567 258 I HA -0.261 3.914 4.170 0.008 0.000 0.257 258 I C 2.135 178.503 176.117 0.418 0.000 1.184 258 I CA 1.402 62.834 61.300 0.220 0.000 1.451 258 I CB -0.034 38.055 38.000 0.150 0.000 1.089 258 I HN 0.433 nan 8.210 nan 0.000 0.441 259 F N -0.142 119.958 119.950 0.250 0.000 2.437 259 F HA -0.012 4.521 4.527 0.009 0.000 0.288 259 F C 2.204 178.172 175.800 0.279 0.000 1.085 259 F CA 0.609 58.819 58.000 0.349 0.000 1.430 259 F CB -0.113 39.003 39.000 0.195 0.000 1.120 259 F HN -0.125 nan 8.300 nan 0.000 0.556 260 M N 0.493 120.294 119.600 0.335 0.000 2.144 260 M HA -0.223 4.261 4.480 0.008 0.000 0.260 260 M C 1.920 178.313 176.300 0.156 0.000 1.067 260 M CA 1.697 57.123 55.300 0.210 0.000 1.095 260 M CB -0.425 32.236 32.600 0.101 0.000 1.365 260 M HN 0.215 nan 8.290 nan 0.000 0.406 261 I N -0.156 120.467 120.570 0.088 0.000 2.208 261 I HA -0.312 3.862 4.170 0.008 0.000 0.245 261 I C 2.174 178.280 176.117 -0.018 0.000 1.097 261 I CA 1.610 62.902 61.300 -0.013 0.000 1.363 261 I CB -1.759 36.124 38.000 -0.195 0.000 1.051 261 I HN 0.295 nan 8.210 nan 0.000 0.413 262 Y N 0.457 120.673 120.300 -0.141 0.000 2.228 262 Y HA -0.260 4.294 4.550 0.007 0.000 0.285 262 Y C 2.371 178.258 175.900 -0.021 0.000 1.178 262 Y CA 1.157 59.148 58.100 -0.181 0.000 1.202 262 Y CB -0.373 37.888 38.460 -0.333 0.000 0.974 262 Y HN 0.091 nan 8.280 nan 0.000 0.527 263 L N -1.979 119.334 121.223 0.150 0.000 2.044 263 L HA -0.155 4.190 4.340 0.008 0.000 0.205 263 L C 1.885 178.910 176.870 0.259 0.000 1.075 263 L CA 1.461 56.417 54.840 0.195 0.000 0.747 263 L CB -1.661 40.500 42.059 0.170 0.000 0.903 263 L HN 0.124 nan 8.230 nan 0.000 0.435 264 F N -1.855 118.127 119.950 0.054 0.000 2.664 264 F HA -0.185 4.347 4.527 0.008 0.000 0.297 264 F C 1.834 177.596 175.800 -0.064 0.000 1.164 264 F CA 0.716 58.685 58.000 -0.052 0.000 1.472 264 F CB -0.750 38.236 39.000 -0.023 0.000 1.108 264 F HN 0.102 nan 8.300 nan 0.000 0.596 265 Y N -3.507 116.876 120.300 0.139 0.000 2.498 265 Y HA 0.044 4.598 4.550 0.007 0.000 0.259 265 Y C 1.967 177.994 175.900 0.211 0.000 1.086 265 Y CA -0.006 58.161 58.100 0.111 0.000 1.287 265 Y CB -0.249 38.211 38.460 0.000 0.000 1.146 265 Y HN 0.003 nan 8.280 nan 0.000 0.523 266 F N -0.000 120.072 119.950 0.203 0.000 2.179 266 F HA -0.077 4.456 4.527 0.009 0.000 0.292 266 F C 2.322 178.211 175.800 0.148 0.000 1.089 266 F CA 1.285 59.375 58.000 0.149 0.000 1.295 266 F CB -0.608 38.450 39.000 0.096 0.000 1.041 266 F HN -0.122 nan 8.300 nan 0.000 0.487 267 V N -0.812 119.195 119.914 0.155 0.000 2.667 267 V HA -0.006 4.119 4.120 0.008 0.000 0.252 267 V C 2.322 178.644 176.094 0.381 0.000 1.065 267 V CA 1.397 63.777 62.300 0.134 0.000 1.083 267 V CB -1.777 30.078 31.823 0.055 0.000 0.692 267 V HN 0.286 nan 8.190 nan 0.000 0.468 268 A N 0.428 123.530 122.820 0.471 0.000 1.877 268 A HA -0.107 4.218 4.320 0.008 0.000 0.216 268 A C 2.394 180.181 177.584 0.340 0.000 1.186 268 A CA 2.263 54.694 52.037 0.656 0.000 0.620 268 A CB -0.977 18.290 19.000 0.446 0.000 0.822 268 A HN 0.460 nan 8.150 nan 0.000 0.443 269 V N 0.145 120.170 119.914 0.185 0.000 2.667 269 V HA -0.162 3.963 4.120 0.008 0.000 0.252 269 V C 2.330 178.442 176.094 0.029 0.000 1.065 269 V CA 1.202 63.557 62.300 0.091 0.000 1.083 269 V CB -0.473 31.386 31.823 0.061 0.000 0.692 269 V HN 0.485 nan 8.190 nan 0.000 0.468 270 I N -0.115 120.430 120.570 -0.042 0.000 2.163 270 I HA -0.151 4.024 4.170 0.008 0.000 0.240 270 I C 2.548 178.688 176.117 0.039 0.000 1.081 270 I CA 1.480 62.737 61.300 -0.073 0.000 1.353 270 I CB -1.042 36.881 38.000 -0.129 0.000 1.054 270 I HN 0.418 nan 8.210 nan 0.000 0.407 271 E N 1.210 121.469 120.200 0.099 0.000 2.013 271 E HA -0.221 4.133 4.350 0.008 0.000 0.202 271 E C 2.258 178.930 176.600 0.121 0.000 1.018 271 E CA 2.909 59.347 56.400 0.064 0.000 0.834 271 E CB -0.399 29.298 29.700 -0.006 0.000 0.770 271 E HN 0.301 nan 8.360 nan 0.000 0.459 272 V N -0.242 119.795 119.914 0.204 0.000 2.363 272 V HA -0.290 3.835 4.120 0.008 0.000 0.254 272 V C 2.372 178.650 176.094 0.307 0.000 1.074 272 V CA 2.696 65.142 62.300 0.244 0.000 1.069 272 V CB -1.623 30.325 31.823 0.209 0.000 0.659 272 V HN 0.172 nan 8.190 nan 0.000 0.455 273 T N -0.207 114.504 114.554 0.262 0.000 2.737 273 T HA -0.082 4.273 4.350 0.008 0.000 0.265 273 T C 1.955 176.723 174.700 0.113 0.000 1.038 273 T CA 1.781 64.020 62.100 0.232 0.000 1.144 273 T CB -0.221 68.733 68.868 0.143 0.000 0.866 273 T HN 0.347 nan 8.240 nan 0.000 0.434 274 V N 1.751 121.721 119.914 0.093 0.000 2.548 274 V HA -0.071 4.054 4.120 0.008 0.000 0.249 274 V C 2.478 178.613 176.094 0.068 0.000 1.055 274 V CA 1.295 63.640 62.300 0.076 0.000 1.065 274 V CB -0.468 31.376 31.823 0.035 0.000 0.681 274 V HN 0.510 nan 8.190 nan 0.000 0.462 275 Q N -1.069 118.773 119.800 0.070 0.000 2.591 275 Q HA -0.233 4.112 4.340 0.008 0.000 0.219 275 Q C 1.496 177.548 176.000 0.087 0.000 0.981 275 Q CA 1.660 57.496 55.803 0.054 0.000 0.945 275 Q CB -0.019 28.747 28.738 0.046 0.000 0.985 275 Q HN 0.879 nan 8.270 nan 0.000 0.542 276 H N -1.937 117.104 119.070 -0.047 0.000 2.067 276 H HA 0.013 4.573 4.556 0.006 0.000 0.220 276 H C 0.737 176.017 175.328 -0.080 0.000 0.883 276 H CA 0.104 56.083 56.048 -0.114 0.000 1.042 276 H CB -0.239 29.332 29.762 -0.318 0.000 1.305 276 H HN 0.213 nan 8.280 nan 0.000 0.430 277 Y N 0.403 120.686 120.300 -0.027 0.000 2.736 277 Y HA -0.027 4.527 4.550 0.007 0.000 0.298 277 Y C 0.820 176.671 175.900 -0.082 0.000 1.156 277 Y CA 0.858 58.919 58.100 -0.065 0.000 1.384 277 Y CB 0.166 38.608 38.460 -0.030 0.000 0.976 277 Y HN 0.325 nan 8.280 nan 0.000 0.556 278 L N -0.569 120.584 121.223 -0.118 0.000 3.259 278 L HA 0.261 4.605 4.340 0.008 0.000 0.292 278 L C 0.950 177.729 176.870 -0.152 0.000 1.219 278 L CA 0.187 54.941 54.840 -0.143 0.000 1.035 278 L CB 0.262 42.288 42.059 -0.055 0.000 1.424 278 L HN -0.060 nan 8.230 nan 0.000 0.603 279 K N -1.424 118.861 120.400 -0.192 0.000 2.477 279 K HA 0.188 4.512 4.320 0.008 0.000 0.208 279 K C 1.105 177.554 176.600 -0.252 0.000 1.117 279 K CA 0.879 57.053 56.287 -0.188 0.000 1.039 279 K CB 0.921 33.333 32.500 -0.146 0.000 0.937 279 K HN 0.200 nan 8.250 nan 0.000 0.570 280 V N -1.733 117.988 119.914 -0.322 0.000 3.379 280 V HA 0.244 4.368 4.120 0.008 0.000 0.249 280 V C 0.256 176.189 176.094 -0.269 0.000 1.184 280 V CA -0.185 61.937 62.300 -0.296 0.000 1.106 280 V CB 0.225 31.852 31.823 -0.326 0.000 0.826 280 V HN -0.013 nan 8.190 nan 0.000 0.465 281 E N 2.100 122.096 120.200 -0.340 0.000 2.299 281 E HA 0.239 4.593 4.350 0.008 0.000 0.272 281 E C 0.027 176.504 176.600 -0.205 0.000 1.043 281 E CA 0.123 56.339 56.400 -0.307 0.000 0.895 281 E CB 1.385 30.852 29.700 -0.387 0.000 1.011 281 E HN 0.341 nan 8.360 nan 0.000 0.432 282 S N 3.191 118.798 115.700 -0.156 0.000 4.053 282 S HA -0.050 4.425 4.470 0.008 0.000 0.184 282 S C 0.679 175.216 174.600 -0.105 0.000 1.324 282 S CA 0.353 58.481 58.200 -0.119 0.000 0.956 282 S CB -0.360 62.784 63.200 -0.093 0.000 1.503 282 S HN 0.375 nan 8.310 nan 0.000 0.440 283 Q N 1.040 120.771 119.800 -0.115 0.000 2.333 283 Q HA 0.220 4.564 4.340 0.008 0.000 0.365 283 Q C -2.257 173.688 176.000 -0.091 0.000 0.882 283 Q CA -1.552 54.193 55.803 -0.097 0.000 1.124 283 Q CB 0.498 29.174 28.738 -0.103 0.000 1.345 283 Q HN 0.228 nan 8.270 nan 0.000 0.409 284 P HA -0.096 nan 4.420 nan 0.000 0.231 284 P C 0.934 178.192 177.300 -0.070 0.000 1.158 284 P CA 1.097 64.151 63.100 -0.077 0.000 0.763 284 P CB 0.159 31.818 31.700 -0.069 0.000 0.805 285 A N 0.289 123.069 122.820 -0.067 0.000 1.881 285 A HA -0.307 4.018 4.320 0.008 0.000 0.219 285 A C 2.394 179.936 177.584 -0.070 0.000 1.215 285 A CA 2.365 54.364 52.037 -0.063 0.000 0.648 285 A CB -1.142 17.823 19.000 -0.058 0.000 0.832 285 A HN 0.052 nan 8.150 nan 0.000 0.455 286 R N -0.770 119.686 120.500 -0.072 0.000 2.062 286 R HA 0.115 4.460 4.340 0.008 0.000 0.229 286 R C 2.420 178.668 176.300 -0.087 0.000 1.128 286 R CA 1.615 57.669 56.100 -0.076 0.000 0.960 286 R CB -0.954 29.304 30.300 -0.070 0.000 0.855 286 R HN 0.489 nan 8.270 nan 0.000 0.432 287 A N 0.520 123.291 122.820 -0.083 0.000 1.848 287 A HA -0.209 4.115 4.320 0.008 0.000 0.217 287 A C 2.137 179.660 177.584 -0.103 0.000 1.220 287 A CA 2.282 54.270 52.037 -0.083 0.000 0.645 287 A CB -1.447 17.512 19.000 -0.069 0.000 0.842 287 A HN 0.444 nan 8.150 nan 0.000 0.451 288 A N -1.267 121.496 122.820 -0.095 0.000 2.264 288 A HA 0.205 4.530 4.320 0.008 0.000 0.207 288 A C 2.060 179.562 177.584 -0.136 0.000 1.196 288 A CA 1.522 53.490 52.037 -0.114 0.000 0.778 288 A CB -0.616 18.332 19.000 -0.087 0.000 0.779 288 A HN 0.525 nan 8.150 nan 0.000 0.483 289 S N -0.683 114.938 115.700 -0.130 0.000 2.387 289 S HA 0.054 4.529 4.470 0.008 0.000 0.221 289 S C 1.826 176.317 174.600 -0.182 0.000 1.041 289 S CA 0.644 58.760 58.200 -0.139 0.000 0.959 289 S CB -0.294 62.840 63.200 -0.109 0.000 0.843 289 S HN 0.532 nan 8.310 nan 0.000 0.488 290 I N 1.421 121.881 120.570 -0.183 0.000 2.090 290 I HA -0.200 3.975 4.170 0.008 0.000 0.236 290 I C 2.476 178.379 176.117 -0.355 0.000 1.064 290 I CA 1.664 62.821 61.300 -0.238 0.000 1.324 290 I CB -0.941 36.943 38.000 -0.194 0.000 1.044 290 I HN 0.323 nan 8.210 nan 0.000 0.399 291 T N 0.533 114.893 114.554 -0.324 0.000 2.649 291 T HA -0.281 4.073 4.350 0.008 0.000 0.268 291 T C 2.074 176.452 174.700 -0.537 0.000 1.036 291 T CA 1.369 63.223 62.100 -0.409 0.000 1.157 291 T CB -0.366 68.362 68.868 -0.233 0.000 0.861 291 T HN 0.180 nan 8.240 nan 0.000 0.445 292 R N 1.044 121.299 120.500 -0.408 0.000 2.091 292 R HA 0.025 4.370 4.340 0.008 0.000 0.238 292 R C 2.628 178.669 176.300 -0.432 0.000 1.136 292 R CA 1.750 57.605 56.100 -0.408 0.000 0.959 292 R CB -1.074 29.068 30.300 -0.265 0.000 0.856 292 R HN 0.493 nan 8.270 nan 0.000 0.437 293 A N -0.136 122.446 122.820 -0.398 0.000 1.855 293 A HA -0.106 4.218 4.320 0.008 0.000 0.215 293 A C 2.347 179.628 177.584 -0.506 0.000 1.191 293 A CA 1.777 53.596 52.037 -0.363 0.000 0.613 293 A CB -0.745 18.082 19.000 -0.288 0.000 0.829 293 A HN 0.354 nan 8.150 nan 0.000 0.442 294 S N 0.026 115.259 115.700 -0.778 0.000 2.389 294 S HA -0.281 4.194 4.470 0.008 0.000 0.231 294 S C 1.856 175.841 174.600 -1.026 0.000 1.052 294 S CA 1.873 59.300 58.200 -1.288 0.000 1.053 294 S CB -0.486 61.338 63.200 -2.293 0.000 0.886 294 S HN 0.621 nan 8.310 nan 0.000 0.456 295 R N -0.038 119.948 120.500 -0.857 0.000 2.371 295 R HA -0.045 4.300 4.340 0.008 0.000 0.226 295 R C 1.265 177.451 176.300 -0.189 0.000 1.132 295 R CA 0.811 56.600 56.100 -0.519 0.000 1.027 295 R CB -0.215 29.530 30.300 -0.924 0.000 0.848 295 R HN 0.380 nan 8.270 nan 0.000 0.479 296 I N -1.439 118.987 120.570 -0.239 0.000 3.518 296 I HA 0.097 4.271 4.170 0.008 0.000 0.260 296 I C 2.238 178.312 176.117 -0.071 0.000 1.148 296 I CA 0.637 61.870 61.300 -0.112 0.000 1.440 296 I CB -1.306 36.636 38.000 -0.096 0.000 1.485 296 I HN 0.008 nan 8.210 nan 0.000 0.456 297 A N 1.444 124.207 122.820 -0.095 0.000 1.903 297 A HA -0.260 4.065 4.320 0.008 0.000 0.219 297 A C 2.308 180.020 177.584 0.213 0.000 1.191 297 A CA 1.901 53.959 52.037 0.034 0.000 0.638 297 A CB -1.252 17.749 19.000 0.002 0.000 0.823 297 A HN 0.344 nan 8.150 nan 0.000 0.451 298 F N -0.019 119.826 119.950 -0.175 0.000 1.997 298 F HA -0.143 4.389 4.527 0.009 0.000 0.296 298 F C -0.063 175.690 175.800 -0.079 0.000 1.160 298 F CA 1.507 59.418 58.000 -0.149 0.000 1.176 298 F CB -1.302 37.516 39.000 -0.302 0.000 0.964 298 F HN 0.174 nan 8.300 nan 0.000 0.484 299 P HA -0.144 nan 4.420 nan 0.000 0.218 299 P C 1.570 179.023 177.300 0.256 0.000 1.146 299 P CA 1.173 64.286 63.100 0.021 0.000 0.813 299 P CB -0.032 31.607 31.700 -0.100 0.000 0.778 300 V N -0.546 119.474 119.914 0.178 0.000 2.231 300 V HA -0.192 3.932 4.120 0.008 0.000 0.240 300 V C 2.432 178.674 176.094 0.246 0.000 1.039 300 V CA 1.712 64.118 62.300 0.176 0.000 0.998 300 V CB -1.333 30.551 31.823 0.101 0.000 0.639 300 V HN -0.089 nan 8.190 nan 0.000 0.451 301 V N -0.158 119.917 119.914 0.268 0.000 2.363 301 V HA -0.354 3.771 4.120 0.008 0.000 0.254 301 V C 2.106 178.487 176.094 0.479 0.000 1.074 301 V CA 2.725 65.212 62.300 0.311 0.000 1.069 301 V CB -0.859 31.119 31.823 0.259 0.000 0.659 301 V HN 0.551 nan 8.190 nan 0.000 0.455 302 F N 0.439 120.685 119.950 0.494 0.000 2.000 302 F HA -0.189 4.343 4.527 0.008 0.000 0.295 302 F C 2.216 178.072 175.800 0.093 0.000 1.159 302 F CA 2.188 60.303 58.000 0.191 0.000 1.171 302 F CB -0.571 38.572 39.000 0.238 0.000 0.971 302 F HN 0.096 nan 8.300 nan 0.000 0.479 303 L N -0.145 121.249 121.223 0.286 0.000 2.263 303 L HA -0.191 4.154 4.340 0.008 0.000 0.216 303 L C 2.014 178.889 176.870 0.008 0.000 1.111 303 L CA 1.265 56.172 54.840 0.111 0.000 0.773 303 L CB -0.459 41.737 42.059 0.229 0.000 0.906 303 L HN 0.410 nan 8.230 nan 0.000 0.439 304 L N -0.000 121.256 121.223 0.055 0.000 2.049 304 L HA -0.002 4.342 4.340 0.008 0.000 0.203 304 L C 2.621 179.484 176.870 -0.011 0.000 1.074 304 L CA 1.747 56.608 54.840 0.034 0.000 0.749 304 L CB -0.535 41.570 42.059 0.077 0.000 0.907 304 L HN 0.265 nan 8.230 nan 0.000 0.439 305 A N -1.115 121.694 122.820 -0.019 0.000 2.121 305 A HA -0.154 4.170 4.320 0.008 0.000 0.218 305 A C 1.920 179.406 177.584 -0.163 0.000 1.154 305 A CA 1.684 53.695 52.037 -0.043 0.000 0.679 305 A CB -0.737 18.289 19.000 0.043 0.000 0.795 305 A HN 0.565 nan 8.150 nan 0.000 0.458 306 N N -0.601 117.933 118.700 -0.278 0.000 2.333 306 N HA 0.099 4.843 4.740 0.008 0.000 0.178 306 N C 1.412 176.850 175.510 -0.121 0.000 1.018 306 N CA 0.753 53.629 53.050 -0.290 0.000 0.882 306 N CB -0.173 38.056 38.487 -0.430 0.000 0.984 306 N HN 0.466 nan 8.380 nan 0.000 0.434 307 I N 0.395 120.921 120.570 -0.073 0.000 2.252 307 I HA -0.190 3.985 4.170 0.008 0.000 0.245 307 I C 1.460 177.602 176.117 0.043 0.000 1.102 307 I CA 0.561 61.853 61.300 -0.013 0.000 1.385 307 I CB -0.080 37.909 38.000 -0.018 0.000 1.064 307 I HN 0.133 nan 8.210 nan 0.000 0.414 308 I N -0.018 120.562 120.570 0.017 0.000 2.127 308 I HA -0.280 3.894 4.170 0.008 0.000 0.241 308 I C 2.486 178.665 176.117 0.104 0.000 1.075 308 I CA 1.693 63.031 61.300 0.062 0.000 1.334 308 I CB -1.229 36.789 38.000 0.031 0.000 1.040 308 I HN 0.210 nan 8.210 nan 0.000 0.405 309 L N 1.026 122.252 121.223 0.005 0.000 2.005 309 L HA -0.078 4.266 4.340 0.008 0.000 0.207 309 L C 2.623 179.498 176.870 0.007 0.000 1.072 309 L CA 2.175 56.977 54.840 -0.063 0.000 0.744 309 L CB -1.010 40.945 42.059 -0.174 0.000 0.895 309 L HN 0.218 nan 8.230 nan 0.000 0.433 310 A N -1.096 121.764 122.820 0.068 0.000 1.908 310 A HA -0.308 4.017 4.320 0.008 0.000 0.218 310 A C 2.306 179.955 177.584 0.109 0.000 1.181 310 A CA 2.019 54.108 52.037 0.086 0.000 0.627 310 A CB -1.216 17.734 19.000 -0.084 0.000 0.818 310 A HN 0.520 nan 8.150 nan 0.000 0.445 311 F N 0.153 120.120 119.950 0.028 0.000 2.095 311 F HA -0.180 4.351 4.527 0.007 0.000 0.298 311 F C 1.794 177.717 175.800 0.205 0.000 1.104 311 F CA 1.795 59.850 58.000 0.092 0.000 1.232 311 F CB -0.403 38.631 39.000 0.056 0.000 0.987 311 F HN 0.180 nan 8.300 nan 0.000 0.475 312 L N -0.514 120.818 121.223 0.182 0.000 2.137 312 L HA -0.250 4.094 4.340 0.008 0.000 0.213 312 L C 1.868 178.978 176.870 0.400 0.000 1.085 312 L CA 1.763 56.707 54.840 0.172 0.000 0.760 312 L CB -1.104 41.062 42.059 0.179 0.000 0.893 312 L HN 0.167 nan 8.230 nan 0.000 0.434 313 F N -2.446 117.625 119.950 0.202 0.000 2.298 313 F HA 0.069 4.601 4.527 0.008 0.000 0.282 313 F C 2.146 178.069 175.800 0.204 0.000 1.045 313 F CA 0.543 58.714 58.000 0.285 0.000 1.280 313 F CB -1.125 38.183 39.000 0.514 0.000 1.114 313 F HN -0.069 nan 8.300 nan 0.000 0.546 314 F N 0.160 120.140 119.950 0.049 0.000 2.219 314 F HA 0.193 4.725 4.527 0.008 0.000 0.294 314 F C 2.642 178.364 175.800 -0.130 0.000 1.086 314 F CA 0.846 58.796 58.000 -0.085 0.000 1.330 314 F CB -1.698 37.210 39.000 -0.153 0.000 1.047 314 F HN -0.031 nan 8.300 nan 0.000 0.495 315 G N -1.282 107.513 108.800 -0.009 0.000 2.559 315 G HA2 -0.108 3.856 3.960 0.008 0.000 0.216 315 G HA3 -0.108 3.856 3.960 0.008 0.000 0.216 315 G C 0.223 174.949 174.900 -0.290 0.000 1.126 315 G CA 0.400 45.377 45.100 -0.205 0.000 0.778 315 G HN 0.240 nan 8.290 nan 0.000 0.543 316 F N 0.000 119.704 119.950 -0.411 0.000 2.286 316 F HA 0.000 4.532 4.527 0.008 0.000 0.279 316 F CA 0.000 57.844 58.000 -0.260 0.000 1.383 316 F CB 0.000 38.832 39.000 -0.279 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574