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 1kyi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.559 174.600 -0.069 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.328 63.200 0.213 0.000 0.593 3 E N 0.598 120.633 120.200 -0.276 0.000 2.407 3 E HA 0.558 4.908 4.350 0.000 0.000 0.279 3 E C -0.977 175.425 176.600 -0.330 0.000 1.012 3 E CA -0.487 55.754 56.400 -0.264 0.000 0.800 3 E CB 0.827 30.380 29.700 -0.245 0.000 1.276 3 E HN 0.146 nan 8.360 nan 0.000 0.452 4 M N 0.848 120.328 119.600 -0.200 0.000 2.184 4 M HA 0.225 4.705 4.480 0.000 0.000 0.296 4 M C 0.685 176.857 176.300 -0.214 0.000 1.165 4 M CA 0.435 55.633 55.300 -0.171 0.000 1.175 4 M CB 0.148 32.689 32.600 -0.098 0.000 1.392 4 M HN 0.737 nan 8.290 nan 0.000 0.457 5 T N -2.705 111.752 114.554 -0.161 0.000 2.940 5 T HA 0.444 4.794 4.350 0.000 0.000 0.288 5 T C -2.409 172.247 174.700 -0.075 0.000 1.045 5 T CA -1.910 60.103 62.100 -0.144 0.000 1.018 5 T CB 1.782 70.564 68.868 -0.144 0.000 1.151 5 T HN 0.269 nan 8.240 nan 0.000 0.529 6 P HA -0.109 nan 4.420 nan 0.000 0.211 6 P C 1.731 179.017 177.300 -0.024 0.000 1.181 6 P CA 1.380 64.468 63.100 -0.020 0.000 0.929 6 P CB 0.051 31.748 31.700 -0.005 0.000 0.789 7 R N -0.600 119.884 120.500 -0.027 0.000 2.105 7 R HA -0.194 4.146 4.340 0.000 0.000 0.239 7 R C 2.346 178.627 176.300 -0.031 0.000 1.135 7 R CA 1.552 57.637 56.100 -0.025 0.000 0.967 7 R CB -0.565 29.721 30.300 -0.024 0.000 0.861 7 R HN 0.273 nan 8.270 nan 0.000 0.442 8 E N 0.512 120.686 120.200 -0.044 0.000 2.038 8 E HA -0.198 4.152 4.350 0.000 0.000 0.195 8 E C 1.864 178.440 176.600 -0.040 0.000 1.000 8 E CA 1.557 57.928 56.400 -0.048 0.000 0.803 8 E CB -0.034 29.624 29.700 -0.070 0.000 0.750 8 E HN 0.296 nan 8.360 nan 0.000 0.448 9 I N -0.052 120.495 120.570 -0.040 0.000 2.315 9 I HA -0.222 3.948 4.170 0.000 0.000 0.248 9 I C 2.211 178.314 176.117 -0.023 0.000 1.117 9 I CA 0.517 61.799 61.300 -0.031 0.000 1.404 9 I CB -0.244 37.740 38.000 -0.027 0.000 1.071 9 I HN 0.046 nan 8.210 nan 0.000 0.419 10 V N 0.373 120.275 119.914 -0.019 0.000 2.407 10 V HA -0.254 3.866 4.120 0.000 0.000 0.248 10 V C 2.589 178.672 176.094 -0.018 0.000 1.055 10 V CA 2.055 64.347 62.300 -0.014 0.000 1.049 10 V CB -0.585 31.232 31.823 -0.010 0.000 0.662 10 V HN 0.374 nan 8.190 nan 0.000 0.455 11 S N -0.415 115.271 115.700 -0.024 0.000 2.370 11 S HA -0.252 4.218 4.470 0.000 0.000 0.226 11 S C 2.049 176.627 174.600 -0.036 0.000 1.033 11 S CA 1.774 59.956 58.200 -0.030 0.000 1.011 11 S CB -0.299 62.883 63.200 -0.030 0.000 0.852 11 S HN 0.663 nan 8.310 nan 0.000 0.457 12 E N 1.411 121.595 120.200 -0.027 0.000 2.110 12 E HA -0.061 4.289 4.350 0.000 0.000 0.193 12 E C 1.776 178.388 176.600 0.020 0.000 0.988 12 E CA 1.030 57.421 56.400 -0.016 0.000 0.804 12 E CB -0.337 29.357 29.700 -0.010 0.000 0.745 12 E HN 0.493 nan 8.360 nan 0.000 0.458 13 L N 0.376 121.606 121.223 0.011 0.000 2.240 13 L HA -0.074 4.266 4.340 0.000 0.000 0.211 13 L C 1.649 178.534 176.870 0.025 0.000 1.106 13 L CA 0.792 55.651 54.840 0.031 0.000 0.793 13 L CB -0.301 41.757 42.059 -0.003 0.000 0.927 13 L HN 0.070 nan 8.230 nan 0.000 0.446 14 D N 0.198 120.588 120.400 -0.016 0.000 2.263 14 D HA -0.177 4.463 4.640 0.000 0.000 0.208 14 D C 1.987 178.231 176.300 -0.093 0.000 0.971 14 D CA 0.965 54.942 54.000 -0.038 0.000 0.867 14 D CB 0.032 40.809 40.800 -0.038 0.000 0.929 14 D HN 0.449 nan 8.370 nan 0.000 0.492 15 Q N -0.845 118.851 119.800 -0.173 0.000 2.472 15 Q HA -0.080 4.260 4.340 0.000 0.000 0.208 15 Q C 0.705 176.321 176.000 -0.640 0.000 0.958 15 Q CA 0.773 56.296 55.803 -0.468 0.000 0.932 15 Q CB 0.221 28.523 28.738 -0.728 0.000 1.007 15 Q HN 0.495 nan 8.270 nan 0.000 0.508 16 H N -2.469 116.508 119.070 -0.154 0.000 3.436 16 H HA 0.232 4.788 4.556 0.000 0.000 0.244 16 H C -0.658 174.641 175.328 -0.049 0.000 1.009 16 H CA -0.213 55.777 56.048 -0.096 0.000 1.129 16 H CB 1.120 30.825 29.762 -0.095 0.000 1.473 16 H HN -0.052 nan 8.280 nan 0.000 0.510 17 I N 1.881 122.497 120.570 0.076 0.000 2.433 17 I HA 0.203 4.373 4.170 0.000 0.000 0.292 17 I C -0.744 175.388 176.117 0.026 0.000 1.001 17 I CA -0.658 60.670 61.300 0.047 0.000 1.119 17 I CB 1.888 39.908 38.000 0.032 0.000 1.289 17 I HN 0.024 nan 8.210 nan 0.000 0.438 18 I N 5.075 125.665 120.570 0.033 0.000 2.365 18 I HA 0.576 4.746 4.170 0.000 0.000 0.291 18 I C 1.019 177.148 176.117 0.020 0.000 1.004 18 I CA 0.156 61.469 61.300 0.023 0.000 1.311 18 I CB 0.208 38.228 38.000 0.033 0.000 1.401 18 I HN 0.837 nan 8.210 nan 0.000 0.491 19 G N 6.369 115.175 108.800 0.009 0.000 2.598 19 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 19 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 19 G C -0.360 174.548 174.900 0.013 0.000 1.302 19 G CA -0.316 44.788 45.100 0.007 0.000 0.903 19 G HN 0.661 nan 8.290 nan 0.000 0.575 20 Q N -2.849 116.959 119.800 0.015 0.000 2.454 20 Q HA -0.164 4.176 4.340 0.000 0.000 0.341 20 Q C 1.370 177.381 176.000 0.018 0.000 1.437 20 Q CA 1.947 57.763 55.803 0.022 0.000 0.935 20 Q CB -2.102 26.655 28.738 0.031 0.000 1.164 20 Q HN 2.107 nan 8.270 nan 0.000 0.373 21 A N 0.914 123.742 122.820 0.013 0.000 1.835 21 A HA -0.147 4.173 4.320 0.000 0.000 0.213 21 A C 1.563 179.156 177.584 0.015 0.000 1.210 21 A CA 1.360 53.404 52.037 0.011 0.000 0.605 21 A CB -0.094 18.910 19.000 0.006 0.000 0.860 21 A HN 0.489 nan 8.150 nan 0.000 0.447 22 D N 0.619 121.028 120.400 0.016 0.000 2.191 22 D HA -0.261 4.379 4.640 0.000 0.000 0.190 22 D C 2.145 178.461 176.300 0.026 0.000 1.007 22 D CA 1.924 55.935 54.000 0.019 0.000 0.865 22 D CB -0.651 40.160 40.800 0.018 0.000 0.929 22 D HN 0.445 nan 8.370 nan 0.000 0.447 23 A N 1.166 124.005 122.820 0.032 0.000 1.865 23 A HA -0.253 4.067 4.320 0.000 0.000 0.217 23 A C 2.161 179.767 177.584 0.038 0.000 1.191 23 A CA 2.054 54.117 52.037 0.044 0.000 0.623 23 A CB -0.541 18.490 19.000 0.051 0.000 0.826 23 A HN 0.175 nan 8.150 nan 0.000 0.444 24 K N -0.934 119.481 120.400 0.026 0.000 2.009 24 K HA -0.182 4.138 4.320 0.000 0.000 0.210 24 K C 2.405 179.016 176.600 0.018 0.000 1.049 24 K CA 1.768 58.065 56.287 0.017 0.000 0.929 24 K CB -0.222 32.283 32.500 0.009 0.000 0.714 24 K HN 0.390 nan 8.250 nan 0.000 0.440 25 R N 0.333 120.843 120.500 0.017 0.000 2.115 25 R HA -0.240 4.100 4.340 0.000 0.000 0.239 25 R C 2.325 178.640 176.300 0.025 0.000 1.133 25 R CA 1.754 57.864 56.100 0.017 0.000 0.935 25 R CB -0.521 29.789 30.300 0.016 0.000 0.853 25 R HN 0.285 nan 8.270 nan 0.000 0.433 26 A N 0.335 123.174 122.820 0.032 0.000 1.863 26 A HA -0.256 4.064 4.320 0.000 0.000 0.218 26 A C 2.262 179.875 177.584 0.048 0.000 1.233 26 A CA 2.703 54.765 52.037 0.041 0.000 0.655 26 A CB -1.290 17.739 19.000 0.048 0.000 0.839 26 A HN 0.343 nan 8.150 nan 0.000 0.454 27 V N -2.323 117.622 119.914 0.051 0.000 2.720 27 V HA -0.016 4.104 4.120 0.000 0.000 0.256 27 V C 2.493 178.611 176.094 0.039 0.000 1.082 27 V CA 1.821 64.153 62.300 0.054 0.000 1.101 27 V CB -1.769 30.084 31.823 0.049 0.000 0.693 27 V HN 0.643 nan 8.190 nan 0.000 0.479 28 A N 2.075 124.912 122.820 0.029 0.000 1.841 28 A HA -0.061 4.259 4.320 0.000 0.000 0.214 28 A C 2.244 179.847 177.584 0.032 0.000 1.195 28 A CA 1.865 53.914 52.037 0.020 0.000 0.611 28 A CB -0.641 18.365 19.000 0.010 0.000 0.835 28 A HN 0.755 nan 8.150 nan 0.000 0.443 29 I N -2.098 118.493 120.570 0.036 0.000 2.567 29 I HA -0.114 4.056 4.170 0.000 0.000 0.257 29 I C 2.184 178.337 176.117 0.060 0.000 1.184 29 I CA 1.525 62.853 61.300 0.047 0.000 1.451 29 I CB -0.303 37.722 38.000 0.043 0.000 1.089 29 I HN 0.232 nan 8.210 nan 0.000 0.441 30 A N 1.912 124.768 122.820 0.059 0.000 1.840 30 A HA -0.148 4.172 4.320 0.000 0.000 0.214 30 A C 2.230 179.858 177.584 0.074 0.000 1.198 30 A CA 1.628 53.706 52.037 0.069 0.000 0.608 30 A CB -1.035 18.009 19.000 0.072 0.000 0.839 30 A HN 0.522 nan 8.150 nan 0.000 0.443 31 L N -0.466 120.796 121.223 0.065 0.000 2.265 31 L HA -0.062 4.278 4.340 0.000 0.000 0.215 31 L C 2.179 179.103 176.870 0.090 0.000 1.117 31 L CA 2.153 57.033 54.840 0.066 0.000 0.782 31 L CB -0.620 41.464 42.059 0.041 0.000 0.914 31 L HN 0.381 nan 8.230 nan 0.000 0.441 32 R N -0.237 120.318 120.500 0.092 0.000 2.080 32 R HA -0.016 4.324 4.340 0.000 0.000 0.222 32 R C 1.939 178.356 176.300 0.195 0.000 1.107 32 R CA 1.169 57.352 56.100 0.137 0.000 0.980 32 R CB -0.655 29.705 30.300 0.099 0.000 0.879 32 R HN 0.365 nan 8.270 nan 0.000 0.439 33 N N 0.611 119.392 118.700 0.134 0.000 2.430 33 N HA -0.151 4.589 4.740 0.000 0.000 0.186 33 N C 1.424 176.996 175.510 0.102 0.000 1.032 33 N CA 0.704 53.822 53.050 0.113 0.000 0.893 33 N CB -0.116 38.420 38.487 0.082 0.000 0.957 33 N HN 0.115 nan 8.380 nan 0.000 0.442 34 R N -0.499 120.074 120.500 0.121 0.000 2.075 34 R HA -0.089 4.251 4.340 0.000 0.000 0.232 34 R C 1.937 178.303 176.300 0.109 0.000 1.126 34 R CA 1.125 57.283 56.100 0.098 0.000 0.963 34 R CB -0.558 29.804 30.300 0.103 0.000 0.858 34 R HN 0.369 nan 8.270 nan 0.000 0.435 35 W N 0.630 121.930 121.300 -0.001 0.000 2.453 35 W HA 0.005 4.665 4.660 0.000 0.000 0.289 35 W C 1.634 178.151 176.519 -0.004 0.000 1.215 35 W CA 0.983 58.326 57.345 -0.004 0.000 1.297 35 W CB -0.021 29.438 29.460 -0.002 0.000 1.113 35 W HN -0.063 nan 8.180 nan 0.000 0.551 36 R N 0.431 120.937 120.500 0.010 0.000 2.080 36 R HA -0.160 4.180 4.340 0.000 0.000 0.236 36 R C 1.771 177.907 176.300 -0.274 0.000 1.137 36 R CA 1.517 57.490 56.100 -0.212 0.000 0.943 36 R CB -0.784 29.538 30.300 0.038 0.000 0.846 36 R HN 0.111 nan 8.270 nan 0.000 0.431 37 R N 0.678 121.094 120.500 -0.139 0.000 2.919 37 R HA -0.070 4.270 4.340 0.000 0.000 0.284 37 R C 0.484 176.662 176.300 -0.204 0.000 1.104 37 R CA 0.509 56.529 56.100 -0.133 0.000 1.207 37 R CB 0.251 30.504 30.300 -0.077 0.000 1.162 37 R HN 0.193 nan 8.270 nan 0.000 0.561 38 M N -0.644 118.851 119.600 -0.176 0.000 2.875 38 M HA -0.305 4.175 4.480 0.000 0.000 0.178 38 M C 0.467 176.621 176.300 -0.243 0.000 0.644 38 M CA 1.369 56.561 55.300 -0.180 0.000 0.665 38 M CB -0.893 31.612 32.600 -0.158 0.000 2.406 38 M HN 0.782 nan 8.290 nan 0.000 0.333 39 Q N -0.329 119.298 119.800 -0.289 0.000 2.254 39 Q HA 0.444 4.784 4.340 0.000 0.000 0.259 39 Q C 0.172 176.050 176.000 -0.203 0.000 0.815 39 Q CA 0.199 55.804 55.803 -0.329 0.000 0.961 39 Q CB 0.713 29.114 28.738 -0.561 0.000 1.140 39 Q HN 0.620 nan 8.270 nan 0.000 0.502 40 L N 1.167 122.291 121.223 -0.164 0.000 2.473 40 L HA 0.073 4.413 4.340 0.000 0.000 0.268 40 L C 1.317 178.143 176.870 -0.075 0.000 1.215 40 L CA -0.251 54.528 54.840 -0.102 0.000 0.823 40 L CB 0.273 42.285 42.059 -0.078 0.000 1.099 40 L HN 0.188 nan 8.230 nan 0.000 0.483 41 Q N 1.183 120.953 119.800 -0.050 0.000 1.803 41 Q HA -0.243 4.097 4.340 0.000 0.000 0.284 41 Q C 1.319 177.302 176.000 -0.028 0.000 1.004 41 Q CA 2.750 58.532 55.803 -0.036 0.000 0.889 41 Q CB 0.113 28.837 28.738 -0.023 0.000 0.949 41 Q HN 0.679 nan 8.270 nan 0.000 0.418 42 E N -3.679 116.513 120.200 -0.013 0.000 2.349 42 E HA 0.115 4.465 4.350 0.000 0.000 0.230 42 E C -1.637 174.978 176.600 0.024 0.000 1.073 42 E CA 0.354 56.753 56.400 -0.001 0.000 1.635 42 E CB -0.438 29.256 29.700 -0.010 0.000 3.361 42 E HN 0.251 nan 8.360 nan 0.000 1.066 43 P HA -0.053 nan 4.420 nan 0.000 0.214 43 P C 1.349 178.684 177.300 0.058 0.000 1.162 43 P CA 1.239 64.362 63.100 0.038 0.000 0.879 43 P CB 0.090 31.802 31.700 0.021 0.000 0.786 44 L N -1.284 119.958 121.223 0.033 0.000 2.141 44 L HA -0.093 4.247 4.340 0.000 0.000 0.209 44 L C 2.693 179.584 176.870 0.034 0.000 1.094 44 L CA 0.978 55.835 54.840 0.029 0.000 0.763 44 L CB -0.443 41.620 42.059 0.007 0.000 0.908 44 L HN -0.125 nan 8.230 nan 0.000 0.437 45 R N -0.548 119.966 120.500 0.025 0.000 2.119 45 R HA -0.273 4.067 4.340 0.000 0.000 0.246 45 R C 2.325 178.659 176.300 0.056 0.000 1.146 45 R CA 1.942 58.046 56.100 0.007 0.000 0.962 45 R CB -0.246 30.049 30.300 -0.009 0.000 0.863 45 R HN 0.340 nan 8.270 nan 0.000 0.442 46 H N -0.030 119.054 119.070 0.023 0.000 2.384 46 H HA 0.083 4.639 4.556 0.000 0.000 0.300 46 H C 1.647 177.065 175.328 0.151 0.000 1.057 46 H CA 1.402 57.512 56.048 0.103 0.000 1.370 46 H CB 0.236 30.044 29.762 0.077 0.000 1.417 46 H HN 0.185 nan 8.280 nan 0.000 0.527 47 E N 0.344 120.597 120.200 0.088 0.000 2.085 47 E HA -0.109 4.241 4.350 0.000 0.000 0.194 47 E C 0.511 177.115 176.600 0.006 0.000 0.994 47 E CA 0.568 56.982 56.400 0.024 0.000 0.801 47 E CB -0.637 29.088 29.700 0.041 0.000 0.743 47 E HN 0.195 nan 8.360 nan 0.000 0.453 48 V N 2.505 122.443 119.914 0.041 0.000 2.572 48 V HA 0.059 4.179 4.120 0.000 0.000 0.291 48 V C 0.112 176.261 176.094 0.092 0.000 1.039 48 V CA 0.393 62.720 62.300 0.046 0.000 1.055 48 V CB 0.831 32.676 31.823 0.036 0.000 0.969 48 V HN 0.322 nan 8.190 nan 0.000 0.482 49 T N 4.906 119.481 114.554 0.035 0.000 2.924 49 T HA 0.681 5.031 4.350 0.000 0.000 0.291 49 T C -2.782 171.948 174.700 0.051 0.000 1.045 49 T CA -1.992 60.115 62.100 0.012 0.000 1.015 49 T CB 1.501 70.304 68.868 -0.108 0.000 1.103 49 T HN 0.516 nan 8.240 nan 0.000 0.496 50 P HA 0.164 nan 4.420 nan 0.000 0.265 50 P C -0.533 176.808 177.300 0.068 0.000 1.187 50 P CA -0.303 62.849 63.100 0.087 0.000 0.766 50 P CB 0.298 32.061 31.700 0.106 0.000 0.820 51 K N 3.055 123.496 120.400 0.069 0.000 2.360 51 K HA 0.233 4.553 4.320 0.000 0.000 0.235 51 K C -0.034 176.609 176.600 0.072 0.000 1.077 51 K CA -0.419 55.902 56.287 0.057 0.000 1.035 51 K CB -0.159 32.369 32.500 0.047 0.000 1.623 51 K HN 0.402 nan 8.250 nan 0.000 0.462 52 N N 1.845 120.599 118.700 0.089 0.000 2.265 52 N HA -0.025 4.715 4.740 0.000 0.000 0.231 52 N C 0.248 175.813 175.510 0.091 0.000 1.266 52 N CA 0.645 53.765 53.050 0.117 0.000 0.862 52 N CB 0.757 39.327 38.487 0.138 0.000 1.100 52 N HN 0.345 nan 8.380 nan 0.000 0.439 53 I N 0.938 121.574 120.570 0.110 0.000 2.569 53 I HA 0.268 4.438 4.170 0.000 0.000 0.296 53 I C -0.586 175.583 176.117 0.087 0.000 1.028 53 I CA -0.881 60.474 61.300 0.093 0.000 1.082 53 I CB 2.001 40.067 38.000 0.110 0.000 1.264 53 I HN 0.215 nan 8.210 nan 0.000 0.429 54 L N 6.808 128.069 121.223 0.064 0.000 2.318 54 L HA 0.545 4.885 4.340 0.000 0.000 0.277 54 L C -0.868 176.046 176.870 0.074 0.000 1.008 54 L CA -0.121 54.757 54.840 0.063 0.000 0.846 54 L CB 1.012 43.085 42.059 0.024 0.000 1.220 54 L HN 0.528 nan 8.230 nan 0.000 0.423 55 M N 6.177 125.847 119.600 0.116 0.000 2.144 55 M HA 0.427 4.907 4.480 0.000 0.000 0.356 55 M C -0.855 175.535 176.300 0.151 0.000 1.217 55 M CA -0.069 55.309 55.300 0.131 0.000 1.087 55 M CB 1.221 33.931 32.600 0.183 0.000 1.609 55 M HN 0.470 nan 8.290 nan 0.000 0.467 56 I N 2.838 123.478 120.570 0.116 0.000 2.390 56 I HA 0.678 4.848 4.170 0.000 0.000 0.283 56 I C 0.248 176.442 176.117 0.127 0.000 1.016 56 I CA -0.303 61.086 61.300 0.148 0.000 1.151 56 I CB 1.527 39.553 38.000 0.044 0.000 1.293 56 I HN 0.799 nan 8.210 nan 0.000 0.458 57 G N 6.514 115.402 108.800 0.147 0.000 2.646 57 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 57 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 57 G C -3.249 171.714 174.900 0.105 0.000 1.445 57 G CA -0.989 44.177 45.100 0.110 0.000 0.814 57 G HN 0.209 nan 8.290 nan 0.000 0.495 58 P HA 0.208 nan 4.420 nan 0.000 0.275 58 P C 0.294 177.637 177.300 0.073 0.000 1.270 58 P CA 0.011 63.152 63.100 0.068 0.000 0.791 58 P CB 0.151 31.883 31.700 0.053 0.000 1.089 59 T N -0.544 114.046 114.554 0.061 0.000 2.908 59 T HA 0.268 4.618 4.350 0.000 0.000 0.301 59 T C 1.166 175.916 174.700 0.083 0.000 1.019 59 T CA 0.963 63.102 62.100 0.065 0.000 1.152 59 T CB -0.941 67.956 68.868 0.048 0.000 0.966 59 T HN 0.837 nan 8.240 nan 0.000 0.540 60 G N 1.977 110.829 108.800 0.086 0.000 2.393 60 G HA2 -0.181 3.779 3.960 0.000 0.000 0.299 60 G HA3 -0.181 3.779 3.960 0.000 0.000 0.299 60 G C 0.521 175.492 174.900 0.118 0.000 0.990 60 G CA 0.240 45.398 45.100 0.095 0.000 1.118 60 G HN 1.435 nan 8.290 nan 0.000 0.513 61 V N -2.589 117.388 119.914 0.106 0.000 3.319 61 V HA 0.706 4.826 4.120 0.000 0.000 0.317 61 V C 1.639 177.786 176.094 0.087 0.000 1.411 61 V CA 0.729 63.090 62.300 0.102 0.000 1.112 61 V CB 0.009 31.882 31.823 0.082 0.000 1.031 61 V HN 2.102 nan 8.190 nan 0.000 0.448 62 G N 0.575 109.423 108.800 0.080 0.000 2.229 62 G HA2 -0.238 3.722 3.960 0.000 0.000 0.189 62 G HA3 -0.238 3.722 3.960 0.000 0.000 0.189 62 G C 0.841 175.766 174.900 0.042 0.000 1.000 62 G CA 0.271 45.404 45.100 0.054 0.000 0.663 62 G HN 0.397 nan 8.290 nan 0.000 0.493 63 K N 0.034 120.487 120.400 0.088 0.000 2.059 63 K HA -0.145 4.175 4.320 0.000 0.000 0.212 63 K C 2.507 179.133 176.600 0.043 0.000 1.050 63 K CA 2.190 58.566 56.287 0.148 0.000 0.927 63 K CB -0.271 32.383 32.500 0.257 0.000 0.714 63 K HN 0.436 nan 8.250 nan 0.000 0.447 64 T N 0.670 115.185 114.554 -0.065 0.000 2.851 64 T HA -0.053 4.297 4.350 0.000 0.000 0.262 64 T C 1.622 176.123 174.700 -0.331 0.000 1.043 64 T CA 0.656 62.518 62.100 -0.396 0.000 1.140 64 T CB -0.023 68.717 68.868 -0.213 0.000 0.872 64 T HN 0.149 nan 8.240 nan 0.000 0.446 65 E N 1.166 121.263 120.200 -0.172 0.000 2.085 65 E HA -0.070 4.280 4.350 0.000 0.000 0.194 65 E C 2.198 178.681 176.600 -0.194 0.000 0.994 65 E CA 0.836 57.137 56.400 -0.166 0.000 0.801 65 E CB -0.361 29.293 29.700 -0.077 0.000 0.743 65 E HN 0.519 nan 8.360 nan 0.000 0.453 66 I N 0.587 121.076 120.570 -0.136 0.000 2.208 66 I HA -0.291 3.879 4.170 0.000 0.000 0.245 66 I C 2.453 178.470 176.117 -0.168 0.000 1.097 66 I CA 1.206 62.441 61.300 -0.109 0.000 1.363 66 I CB -0.384 37.596 38.000 -0.032 0.000 1.051 66 I HN 0.015 nan 8.210 nan 0.000 0.413 67 A N 0.528 123.211 122.820 -0.229 0.000 1.897 67 A HA -0.187 4.133 4.320 0.000 0.000 0.215 67 A C 2.457 179.708 177.584 -0.555 0.000 1.181 67 A CA 1.290 53.177 52.037 -0.251 0.000 0.620 67 A CB -0.562 18.304 19.000 -0.224 0.000 0.821 67 A HN 0.281 nan 8.150 nan 0.000 0.443 68 R N -0.806 119.268 120.500 -0.710 0.000 2.081 68 R HA -0.108 4.232 4.340 0.000 0.000 0.235 68 R C 2.295 178.227 176.300 -0.613 0.000 1.131 68 R CA 1.207 56.736 56.100 -0.951 0.000 0.960 68 R CB -0.134 29.811 30.300 -0.593 0.000 0.856 68 R HN 0.310 nan 8.270 nan 0.000 0.436 69 R N 0.415 120.661 120.500 -0.423 0.000 2.092 69 R HA -0.107 4.233 4.340 0.000 0.000 0.231 69 R C 2.230 178.367 176.300 -0.272 0.000 1.119 69 R CA 0.682 56.568 56.100 -0.356 0.000 0.970 69 R CB -0.816 29.275 30.300 -0.347 0.000 0.864 69 R HN 0.233 nan 8.270 nan 0.000 0.440 70 L N 0.962 122.043 121.223 -0.237 0.000 2.046 70 L HA -0.098 4.242 4.340 0.000 0.000 0.208 70 L C 2.233 179.017 176.870 -0.144 0.000 1.077 70 L CA 2.052 56.805 54.840 -0.145 0.000 0.747 70 L CB -0.641 41.365 42.059 -0.088 0.000 0.896 70 L HN 0.143 nan 8.230 nan 0.000 0.432 71 A N -0.858 121.824 122.820 -0.230 0.000 1.898 71 A HA -0.224 4.096 4.320 0.000 0.000 0.216 71 A C 2.327 179.822 177.584 -0.148 0.000 1.181 71 A CA 1.806 53.742 52.037 -0.168 0.000 0.620 71 A CB -0.578 18.248 19.000 -0.290 0.000 0.819 71 A HN 0.397 nan 8.150 nan 0.000 0.442 72 K N 0.280 120.550 120.400 -0.217 0.000 2.032 72 K HA -0.136 4.184 4.320 0.000 0.000 0.209 72 K C 1.683 178.221 176.600 -0.104 0.000 1.048 72 K CA 1.835 58.026 56.287 -0.160 0.000 0.927 72 K CB -0.681 31.695 32.500 -0.206 0.000 0.712 72 K HN 0.534 nan 8.250 nan 0.000 0.441 73 L N -1.983 119.176 121.223 -0.107 0.000 2.622 73 L HA 0.306 4.646 4.340 0.000 0.000 0.233 73 L C 1.443 178.286 176.870 -0.044 0.000 1.156 73 L CA 1.533 56.333 54.840 -0.066 0.000 0.866 73 L CB -0.272 41.749 42.059 -0.063 0.000 0.980 73 L HN 0.066 nan 8.230 nan 0.000 0.448 74 A N -0.305 122.489 122.820 -0.043 0.000 2.431 74 A HA 0.200 4.520 4.320 0.000 0.000 0.239 74 A C 0.935 178.513 177.584 -0.009 0.000 1.230 74 A CA 0.205 52.231 52.037 -0.018 0.000 0.928 74 A CB -0.579 18.417 19.000 -0.007 0.000 1.006 74 A HN 0.521 nan 8.150 nan 0.000 0.520 75 N N -0.778 117.910 118.700 -0.021 0.000 2.688 75 N HA -0.156 4.584 4.740 0.000 0.000 0.258 75 N C -0.307 175.206 175.510 0.005 0.000 1.016 75 N CA 0.821 53.864 53.050 -0.011 0.000 0.747 75 N CB -1.222 37.262 38.487 -0.005 0.000 0.895 75 N HN 0.831 nan 8.380 nan 0.000 0.543 76 A N 0.994 123.821 122.820 0.013 0.000 2.374 76 A HA 0.778 5.098 4.320 0.000 0.000 0.317 76 A C -2.545 175.081 177.584 0.069 0.000 1.094 76 A CA -1.522 50.538 52.037 0.037 0.000 0.765 76 A CB 1.238 20.265 19.000 0.045 0.000 1.268 76 A HN 0.250 nan 8.150 nan 0.000 0.438 77 P HA 0.327 nan 4.420 nan 0.000 0.264 77 P C -1.062 176.331 177.300 0.155 0.000 1.193 77 P CA 0.532 63.679 63.100 0.079 0.000 0.763 77 P CB 0.099 31.817 31.700 0.030 0.000 0.810 78 F N 4.822 124.762 119.950 -0.017 0.000 2.620 78 F HA 0.773 5.300 4.527 0.000 0.000 0.320 78 F C -1.369 174.436 175.800 0.009 0.000 1.069 78 F CA -1.177 56.816 58.000 -0.011 0.000 0.953 78 F CB 1.504 40.490 39.000 -0.022 0.000 1.322 78 F HN 0.198 nan 8.300 nan 0.000 0.479 79 I N 3.497 123.438 120.570 -1.049 0.000 2.753 79 I HA 0.343 4.513 4.170 0.000 0.000 0.291 79 I C -2.103 173.557 176.117 -0.760 0.000 1.425 79 I CA -0.509 60.420 61.300 -0.619 0.000 1.039 79 I CB 1.929 39.779 38.000 -0.250 0.000 1.349 79 I HN 0.650 nan 8.210 nan 0.000 0.430 80 K N 6.972 127.176 120.400 -0.327 0.000 2.270 80 K HA 0.896 5.216 4.320 0.000 0.000 0.255 80 K C -1.632 174.998 176.600 0.050 0.000 0.936 80 K CA -0.646 55.624 56.287 -0.028 0.000 0.809 80 K CB 1.877 34.491 32.500 0.190 0.000 1.131 80 K HN 0.689 nan 8.250 nan 0.000 0.427 81 V N -0.100 119.871 119.914 0.095 0.000 2.888 81 V HA 0.489 4.609 4.120 0.000 0.000 0.309 81 V C -1.006 175.130 176.094 0.070 0.000 1.114 81 V CA -1.035 61.314 62.300 0.081 0.000 0.940 81 V CB 1.689 33.601 31.823 0.148 0.000 1.021 81 V HN 0.872 nan 8.190 nan 0.000 0.426 82 E N 2.179 122.387 120.200 0.014 0.000 2.338 82 E HA 0.671 5.021 4.350 0.000 0.000 0.272 82 E C 1.081 177.699 176.600 0.030 0.000 1.029 82 E CA 0.524 56.922 56.400 -0.003 0.000 0.872 82 E CB 1.841 31.514 29.700 -0.046 0.000 1.015 82 E HN 0.996 nan 8.360 nan 0.000 0.417 83 A N 2.594 125.446 122.820 0.053 0.000 1.930 83 A HA -0.165 4.155 4.320 0.000 0.000 0.217 83 A C 1.988 179.658 177.584 0.143 0.000 1.175 83 A CA 1.910 54.031 52.037 0.139 0.000 0.627 83 A CB -0.919 18.106 19.000 0.041 0.000 0.815 83 A HN 0.763 nan 8.150 nan 0.000 0.443 84 T N -1.663 112.902 114.554 0.020 0.000 3.051 84 T HA -0.102 4.248 4.350 0.000 0.000 0.269 84 T C 1.599 176.245 174.700 -0.090 0.000 1.127 84 T CA 1.368 63.460 62.100 -0.012 0.000 1.107 84 T CB -0.353 68.492 68.868 -0.039 0.000 0.898 84 T HN 0.557 nan 8.240 nan 0.000 0.517 85 K N 0.670 120.929 120.400 -0.237 0.000 2.442 85 K HA -0.074 4.246 4.320 0.000 0.000 0.199 85 K C 0.074 176.261 176.600 -0.689 0.000 1.044 85 K CA 0.932 56.901 56.287 -0.530 0.000 0.941 85 K CB -0.266 31.752 32.500 -0.802 0.000 0.759 85 K HN 0.553 nan 8.250 nan 0.000 0.472 86 F N 0.118 120.056 119.950 -0.020 0.000 2.735 86 F HA 0.212 4.740 4.527 0.000 0.000 0.304 86 F C 0.524 176.311 175.800 -0.020 0.000 1.119 86 F CA -0.732 57.257 58.000 -0.018 0.000 1.280 86 F CB 0.350 39.339 39.000 -0.019 0.000 0.994 86 F HN -0.249 nan 8.300 nan 0.000 0.520 96 V N 3.757 123.612 119.914 -0.099 0.000 2.667 96 V HA -0.095 4.025 4.120 0.000 0.000 0.252 96 V C 0.926 176.926 176.094 -0.157 0.000 1.065 96 V CA 2.118 64.169 62.300 -0.416 0.000 1.083 96 V CB 0.007 31.499 31.823 -0.552 0.000 0.692 96 V HN 0.687 nan 8.190 nan 0.000 0.468 97 D N 0.052 120.417 120.400 -0.059 0.000 2.310 97 D HA -0.119 4.521 4.640 0.000 0.000 0.212 97 D C 2.330 178.648 176.300 0.030 0.000 0.965 97 D CA 1.382 55.374 54.000 -0.012 0.000 0.879 97 D CB -0.108 40.690 40.800 -0.004 0.000 0.921 97 D HN 0.662 nan 8.370 nan 0.000 0.510 98 S N 0.822 116.561 115.700 0.065 0.000 2.383 98 S HA -0.176 4.294 4.470 0.000 0.000 0.229 98 S C 2.190 176.845 174.600 0.091 0.000 1.030 98 S CA 0.487 58.742 58.200 0.091 0.000 1.002 98 S CB -0.661 62.622 63.200 0.139 0.000 0.829 98 S HN 0.275 nan 8.310 nan 0.000 0.467 99 I N 1.140 121.774 120.570 0.106 0.000 2.185 99 I HA -0.190 3.980 4.170 0.000 0.000 0.246 99 I C 2.178 178.326 176.117 0.052 0.000 1.088 99 I CA 1.323 62.680 61.300 0.095 0.000 1.347 99 I CB -0.420 37.638 38.000 0.096 0.000 1.041 99 I HN 0.335 nan 8.210 nan 0.000 0.415 100 I N 0.113 120.712 120.570 0.048 0.000 2.406 100 I HA -0.167 4.003 4.170 0.000 0.000 0.249 100 I C 2.570 178.712 176.117 0.042 0.000 1.122 100 I CA 1.210 62.532 61.300 0.037 0.000 1.431 100 I CB -1.296 36.731 38.000 0.046 0.000 1.087 100 I HN 0.208 nan 8.210 nan 0.000 0.424 101 R N 0.938 121.468 120.500 0.050 0.000 2.091 101 R HA -0.206 4.134 4.340 0.000 0.000 0.238 101 R C 1.849 178.187 176.300 0.064 0.000 1.136 101 R CA 1.899 58.033 56.100 0.058 0.000 0.959 101 R CB -0.018 30.312 30.300 0.050 0.000 0.856 101 R HN 0.288 nan 8.270 nan 0.000 0.437 102 D N 0.175 120.607 120.400 0.052 0.000 2.144 102 D HA -0.150 4.490 4.640 0.000 0.000 0.200 102 D C 1.733 178.052 176.300 0.031 0.000 0.978 102 D CA 0.711 54.738 54.000 0.045 0.000 0.833 102 D CB -0.179 40.644 40.800 0.039 0.000 0.961 102 D HN 0.143 nan 8.370 nan 0.000 0.470 103 L N 0.572 121.803 121.223 0.014 0.000 2.191 103 L HA -0.105 4.235 4.340 0.000 0.000 0.212 103 L C 1.950 178.826 176.870 0.010 0.000 1.103 103 L CA 1.541 56.376 54.840 -0.008 0.000 0.769 103 L CB -0.562 41.475 42.059 -0.037 0.000 0.908 103 L HN -0.076 nan 8.230 nan 0.000 0.438 104 T N -0.999 113.574 114.554 0.033 0.000 2.851 104 T HA -0.098 4.252 4.350 0.000 0.000 0.262 104 T C 1.450 176.165 174.700 0.025 0.000 1.043 104 T CA 1.159 63.280 62.100 0.034 0.000 1.140 104 T CB -0.252 68.670 68.868 0.089 0.000 0.872 104 T HN 0.348 nan 8.240 nan 0.000 0.446 105 D N 1.037 121.487 120.400 0.083 0.000 2.149 105 D HA -0.082 4.558 4.640 0.000 0.000 0.198 105 D C 2.316 178.635 176.300 0.032 0.000 0.990 105 D CA 0.988 55.044 54.000 0.095 0.000 0.839 105 D CB -0.375 40.489 40.800 0.106 0.000 0.948 105 D HN 0.289 nan 8.370 nan 0.000 0.460 106 S N 0.012 115.729 115.700 0.027 0.000 2.368 106 S HA -0.116 4.354 4.470 0.000 0.000 0.225 106 S C 1.896 176.500 174.600 0.006 0.000 1.030 106 S CA 1.297 59.512 58.200 0.025 0.000 0.999 106 S CB -0.108 63.114 63.200 0.037 0.000 0.844 106 S HN 0.243 nan 8.310 nan 0.000 0.459 107 A N 0.064 122.876 122.820 -0.012 0.000 2.239 107 A HA 0.209 4.529 4.320 0.000 0.000 0.209 107 A C 1.815 179.358 177.584 -0.069 0.000 1.171 107 A CA 0.947 52.966 52.037 -0.030 0.000 0.768 107 A CB -0.455 18.525 19.000 -0.034 0.000 0.790 107 A HN 0.598 nan 8.150 nan 0.000 0.478 108 M N -0.536 119.013 119.600 -0.085 0.000 2.384 108 M HA 0.161 4.641 4.480 0.000 0.000 0.258 108 M C 1.809 178.082 176.300 -0.045 0.000 1.130 108 M CA 1.645 56.876 55.300 -0.114 0.000 1.187 108 M CB -0.222 32.293 32.600 -0.141 0.000 1.307 108 M HN 0.267 nan 8.290 nan 0.000 0.468 109 K N -0.260 120.130 120.400 -0.016 0.000 2.520 109 K HA -0.175 4.145 4.320 0.000 0.000 0.197 109 K C 1.412 178.011 176.600 -0.001 0.000 1.044 109 K CA 1.034 57.321 56.287 0.001 0.000 0.938 109 K CB -0.067 32.441 32.500 0.014 0.000 0.767 109 K HN 0.332 nan 8.250 nan 0.000 0.481 110 L N -1.149 120.069 121.223 -0.008 0.000 2.435 110 L HA 0.046 4.386 4.340 0.000 0.000 0.195 110 L C 1.763 178.627 176.870 -0.010 0.000 1.072 110 L CA 0.610 55.447 54.840 -0.005 0.000 0.833 110 L CB -0.103 41.956 42.059 0.000 0.000 1.081 110 L HN -0.127 nan 8.230 nan 0.000 0.485 111 V N 0.609 120.510 119.914 -0.021 0.000 2.261 111 V HA -0.254 3.866 4.120 0.000 0.000 0.246 111 V C 2.761 178.844 176.094 -0.018 0.000 1.047 111 V CA 2.258 64.544 62.300 -0.023 0.000 1.015 111 V CB -0.658 31.142 31.823 -0.039 0.000 0.642 111 V HN 0.498 nan 8.190 nan 0.000 0.446 112 R N -0.073 120.413 120.500 -0.022 0.000 2.105 112 R HA -0.255 4.085 4.340 0.000 0.000 0.239 112 R C 2.314 178.611 176.300 -0.005 0.000 1.135 112 R CA 1.988 58.081 56.100 -0.012 0.000 0.967 112 R CB -0.255 30.039 30.300 -0.010 0.000 0.861 112 R HN 0.524 nan 8.270 nan 0.000 0.442 113 Q N 0.616 120.414 119.800 -0.004 0.000 2.291 113 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 113 Q C 1.235 177.235 176.000 -0.000 0.000 0.976 113 Q CA 1.695 57.498 55.803 -0.000 0.000 0.875 113 Q CB 0.175 28.913 28.738 0.000 0.000 0.927 113 Q HN 0.523 nan 8.270 nan 0.000 0.450 114 Q N -1.334 118.465 119.800 -0.002 0.000 2.378 114 Q HA 0.057 4.397 4.340 0.000 0.000 0.216 114 Q C 1.270 177.270 176.000 -0.000 0.000 0.892 114 Q CA 0.219 56.022 55.803 -0.001 0.000 0.931 114 Q CB 0.518 29.255 28.738 -0.001 0.000 1.086 114 Q HN 0.295 nan 8.270 nan 0.000 0.528 115 E N 0.699 120.899 120.200 -0.001 0.000 2.216 115 E HA -0.013 4.337 4.350 0.000 0.000 0.192 115 E C 1.649 178.250 176.600 0.002 0.000 0.988 115 E CA 0.722 57.122 56.400 0.000 0.000 0.834 115 E CB 0.380 30.080 29.700 -0.000 0.000 0.772 115 E HN 0.403 nan 8.360 nan 0.000 0.479 116 I N 0.345 120.917 120.570 0.002 0.000 3.035 116 I HA -0.019 4.151 4.170 0.000 0.000 0.271 116 I C 1.464 177.583 176.117 0.003 0.000 1.190 116 I CA 0.277 61.578 61.300 0.003 0.000 1.472 116 I CB 0.138 38.140 38.000 0.004 0.000 1.116 116 I HN -0.138 nan 8.210 nan 0.000 0.443 117 A N 0.586 123.408 122.820 0.002 0.000 2.648 117 A HA 0.072 4.392 4.320 0.000 0.000 0.269 117 A C 1.565 179.150 177.584 0.002 0.000 1.392 117 A CA 0.296 52.334 52.037 0.002 0.000 1.019 117 A CB -0.403 18.598 19.000 0.002 0.000 1.009 117 A HN 0.314 nan 8.150 nan 0.000 0.565 118 K N -0.855 119.546 120.400 0.003 0.000 2.598 118 K HA 0.097 4.417 4.320 0.000 0.000 0.214 118 K C 0.009 176.611 176.600 0.003 0.000 1.575 118 K CA -0.039 56.250 56.287 0.003 0.000 1.042 118 K CB 0.305 32.806 32.500 0.003 0.000 1.338 118 K HN 0.626 nan 8.250 nan 0.000 0.590 232 A N 0.886 123.709 122.820 0.006 0.000 2.483 232 A HA 0.988 5.308 4.320 0.000 0.000 0.294 232 A C -1.137 176.450 177.584 0.006 0.000 1.077 232 A CA -0.076 51.964 52.037 0.006 0.000 0.633 232 A CB 1.176 20.179 19.000 0.006 0.000 1.318 232 A HN 1.985 nan 8.150 nan 0.000 0.455 233 K N -0.487 119.916 120.400 0.006 0.000 2.594 233 K HA 0.553 4.873 4.320 0.000 0.000 0.274 233 K C -1.256 175.348 176.600 0.006 0.000 1.025 233 K CA 0.397 56.688 56.287 0.006 0.000 1.010 233 K CB 0.435 32.938 32.500 0.006 0.000 1.377 233 K HN 1.773 nan 8.250 nan 0.000 0.429 234 L N 4.278 125.505 121.223 0.006 0.000 4.356 234 L HA 0.101 4.441 4.340 0.000 0.000 0.480 234 L C 0.590 177.464 176.870 0.007 0.000 0.865 234 L CA 0.314 55.158 54.840 0.006 0.000 2.086 234 L CB -0.471 41.591 42.059 0.005 0.000 2.440 234 L HN 0.667 nan 8.230 nan 0.000 0.545 235 I N 1.618 122.192 120.570 0.008 0.000 2.421 235 I HA -0.384 3.786 4.170 0.000 0.000 0.218 235 I C 1.051 177.174 176.117 0.010 0.000 0.949 235 I CA 2.309 63.615 61.300 0.009 0.000 1.269 235 I CB -0.601 37.406 38.000 0.012 0.000 0.974 235 I HN 0.723 nan 8.210 nan 0.000 0.373 236 N N 0.031 118.739 118.700 0.012 0.000 2.522 236 N HA -0.107 4.633 4.740 0.000 0.000 0.281 236 N C -2.042 173.479 175.510 0.018 0.000 1.267 236 N CA 0.088 53.146 53.050 0.014 0.000 0.675 236 N CB -0.461 38.033 38.487 0.011 0.000 0.890 236 N HN 0.074 nan 8.380 nan 0.000 0.542 237 P HA -0.146 nan 4.420 nan 0.000 0.229 237 P C 0.623 177.946 177.300 0.039 0.000 1.147 237 P CA 1.181 64.303 63.100 0.036 0.000 0.766 237 P CB 0.143 31.868 31.700 0.042 0.000 0.775 238 E N -0.881 119.335 120.200 0.027 0.000 2.472 238 E HA -0.055 4.295 4.350 0.000 0.000 0.196 238 E C 1.654 178.267 176.600 0.020 0.000 1.033 238 E CA 0.080 56.496 56.400 0.026 0.000 0.886 238 E CB 0.223 29.935 29.700 0.020 0.000 0.944 238 E HN 0.227 nan 8.360 nan 0.000 0.492 239 E N -0.243 119.967 120.200 0.017 0.000 2.207 239 E HA -0.058 4.292 4.350 0.000 0.000 0.197 239 E C 1.953 178.557 176.600 0.006 0.000 0.914 239 E CA 0.019 56.425 56.400 0.010 0.000 0.914 239 E CB 0.011 29.716 29.700 0.008 0.000 0.893 239 E HN 0.210 nan 8.360 nan 0.000 0.479 240 L N 2.141 123.368 121.223 0.006 0.000 2.042 240 L HA -0.170 4.170 4.340 0.000 0.000 0.210 240 L C 2.116 178.973 176.870 -0.022 0.000 1.076 240 L CA 1.874 56.710 54.840 -0.007 0.000 0.749 240 L CB -0.290 41.768 42.059 -0.002 0.000 0.893 240 L HN 0.031 nan 8.230 nan 0.000 0.432 241 K N -1.124 119.275 120.400 -0.001 0.000 1.991 241 K HA -0.269 4.051 4.320 0.000 0.000 0.212 241 K C 2.165 178.759 176.600 -0.010 0.000 1.049 241 K CA 1.802 58.087 56.287 -0.004 0.000 0.932 241 K CB -0.332 32.217 32.500 0.081 0.000 0.717 241 K HN 0.264 nan 8.250 nan 0.000 0.441 242 Q N 1.599 121.405 119.800 0.009 0.000 2.133 242 Q HA -0.229 4.111 4.340 0.000 0.000 0.208 242 Q C 1.808 177.805 176.000 -0.004 0.000 0.991 242 Q CA 1.891 57.699 55.803 0.008 0.000 0.867 242 Q CB -0.083 28.661 28.738 0.011 0.000 0.911 242 Q HN 0.021 nan 8.270 nan 0.000 0.417 243 K N -0.681 119.712 120.400 -0.010 0.000 2.097 243 K HA -0.019 4.301 4.320 0.000 0.000 0.206 243 K C 1.725 178.310 176.600 -0.025 0.000 1.049 243 K CA 1.313 57.591 56.287 -0.014 0.000 0.933 243 K CB -0.474 32.017 32.500 -0.014 0.000 0.717 243 K HN 0.330 nan 8.250 nan 0.000 0.442 244 A N 0.297 123.088 122.820 -0.048 0.000 1.874 244 A HA -0.029 4.291 4.320 0.000 0.000 0.214 244 A C 2.154 179.709 177.584 -0.048 0.000 1.189 244 A CA 1.099 53.093 52.037 -0.072 0.000 0.615 244 A CB -0.539 18.366 19.000 -0.157 0.000 0.830 244 A HN 0.240 nan 8.150 nan 0.000 0.443 245 I N 0.340 120.890 120.570 -0.033 0.000 2.151 245 I HA -0.310 3.860 4.170 0.000 0.000 0.243 245 I C 1.886 178.007 176.117 0.007 0.000 1.080 245 I CA 1.740 63.039 61.300 -0.002 0.000 1.339 245 I CB -0.474 37.537 38.000 0.019 0.000 1.039 245 I HN 0.350 nan 8.210 nan 0.000 0.409 246 D N 1.030 121.432 120.400 0.004 0.000 2.097 246 D HA -0.176 4.464 4.640 0.000 0.000 0.195 246 D C 2.246 178.550 176.300 0.007 0.000 0.989 246 D CA 1.598 55.603 54.000 0.009 0.000 0.827 246 D CB -0.260 40.542 40.800 0.004 0.000 0.966 246 D HN 0.374 nan 8.370 nan 0.000 0.456 247 A N 0.991 123.811 122.820 -0.000 0.000 1.927 247 A HA -0.203 4.117 4.320 0.000 0.000 0.220 247 A C 2.583 180.170 177.584 0.006 0.000 1.185 247 A CA 1.759 53.797 52.037 0.002 0.000 0.639 247 A CB -0.816 18.181 19.000 -0.005 0.000 0.820 247 A HN 0.170 nan 8.150 nan 0.000 0.451 248 V N -0.340 119.576 119.914 0.003 0.000 2.229 248 V HA -0.251 3.869 4.120 0.000 0.000 0.243 248 V C 2.340 178.443 176.094 0.015 0.000 1.042 248 V CA 2.160 64.463 62.300 0.004 0.000 1.000 248 V CB -1.057 30.768 31.823 0.005 0.000 0.637 248 V HN 0.634 nan 8.190 nan 0.000 0.446 249 E N -0.278 119.941 120.200 0.032 0.000 2.171 249 E HA -0.249 4.101 4.350 0.000 0.000 0.197 249 E C 2.363 179.004 176.600 0.068 0.000 0.997 249 E CA 1.268 57.706 56.400 0.062 0.000 0.810 249 E CB -0.066 29.677 29.700 0.073 0.000 0.738 249 E HN 0.584 nan 8.360 nan 0.000 0.467 250 Q N -0.065 119.755 119.800 0.032 0.000 2.107 250 Q HA 0.026 4.366 4.340 0.000 0.000 0.195 250 Q C 0.957 176.970 176.000 0.022 0.000 0.964 250 Q CA 0.900 56.710 55.803 0.011 0.000 0.833 250 Q CB 0.143 28.880 28.738 -0.002 0.000 0.910 250 Q HN 0.355 nan 8.270 nan 0.000 0.465 251 N N 0.338 119.052 118.700 0.023 0.000 2.451 251 N HA 0.212 4.952 4.740 0.000 0.000 0.271 251 N C 0.084 175.608 175.510 0.023 0.000 1.410 251 N CA 0.040 53.107 53.050 0.029 0.000 0.884 251 N CB 1.175 39.682 38.487 0.034 0.000 1.332 251 N HN -0.019 nan 8.380 nan 0.000 0.498 252 G N 0.805 109.607 108.800 0.003 0.000 2.527 252 G HA2 0.539 4.499 3.960 0.000 0.000 0.248 252 G HA3 0.539 4.499 3.960 0.000 0.000 0.248 252 G C -0.262 174.607 174.900 -0.051 0.000 1.231 252 G CA -0.249 44.838 45.100 -0.022 0.000 0.838 252 G HN 0.235 nan 8.290 nan 0.000 0.570 253 I N 1.144 121.699 120.570 -0.025 0.000 2.478 253 I HA 0.235 4.405 4.170 0.000 0.000 0.287 253 I C -0.627 175.410 176.117 -0.133 0.000 1.042 253 I CA -0.804 60.491 61.300 -0.009 0.000 1.067 253 I CB 2.351 40.488 38.000 0.229 0.000 1.233 253 I HN 0.081 nan 8.210 nan 0.000 0.431 254 V N 6.343 126.096 119.914 -0.268 0.000 2.435 254 V HA 0.362 4.482 4.120 0.000 0.000 0.290 254 V C -0.856 175.241 176.094 0.004 0.000 1.030 254 V CA -0.589 61.562 62.300 -0.249 0.000 0.881 254 V CB 2.009 33.626 31.823 -0.344 0.000 0.983 254 V HN 0.470 nan 8.190 nan 0.000 0.445 255 F N 6.226 126.058 119.950 -0.198 0.000 2.366 255 F HA 0.592 5.119 4.527 0.000 0.000 0.366 255 F C -0.140 175.680 175.800 0.034 0.000 1.096 255 F CA -0.645 57.350 58.000 -0.007 0.000 1.060 255 F CB 0.797 39.843 39.000 0.075 0.000 1.282 255 F HN 0.347 nan 8.300 nan 0.000 0.450 256 I N 5.448 125.812 120.570 -0.342 0.000 2.291 256 I HA 0.114 4.284 4.170 0.000 0.000 0.292 256 I C -0.134 175.719 176.117 -0.441 0.000 1.064 256 I CA -0.237 60.920 61.300 -0.239 0.000 1.269 256 I CB 0.338 38.290 38.000 -0.080 0.000 1.418 256 I HN 0.493 nan 8.210 nan 0.000 0.485 257 D N 5.458 125.692 120.400 -0.277 0.000 2.313 257 D HA 0.076 4.716 4.640 0.000 0.000 0.247 257 D C 0.197 176.438 176.300 -0.099 0.000 1.094 257 D CA 0.092 53.982 54.000 -0.184 0.000 0.925 257 D CB 0.729 41.576 40.800 0.079 0.000 1.188 257 D HN 0.449 nan 8.370 nan 0.000 0.430 258 E N 1.237 121.386 120.200 -0.085 0.000 2.149 258 E HA -0.252 4.098 4.350 0.000 0.000 0.191 258 E C 0.841 177.356 176.600 -0.141 0.000 1.384 258 E CA -0.080 56.256 56.400 -0.106 0.000 0.698 258 E CB -0.766 28.893 29.700 -0.068 0.000 1.086 258 E HN 0.510 nan 8.360 nan 0.000 0.338 259 I N 0.811 121.285 120.570 -0.160 0.000 2.830 259 I HA -0.191 3.979 4.170 0.000 0.000 0.263 259 I C 2.006 177.981 176.117 -0.237 0.000 1.230 259 I CA 1.252 62.471 61.300 -0.135 0.000 1.480 259 I CB 0.011 37.971 38.000 -0.066 0.000 1.095 259 I HN 0.327 nan 8.210 nan 0.000 0.455 260 D N 0.496 120.596 120.400 -0.500 0.000 2.350 260 D HA -0.209 4.431 4.640 0.000 0.000 0.216 260 D C 1.519 177.600 176.300 -0.364 0.000 0.968 260 D CA 0.689 54.216 54.000 -0.789 0.000 0.894 260 D CB -0.284 39.648 40.800 -1.447 0.000 0.909 260 D HN 0.215 nan 8.370 nan 0.000 0.520 261 K N 0.715 120.974 120.400 -0.236 0.000 2.432 261 K HA 0.088 4.408 4.320 0.000 0.000 0.196 261 K C 1.721 178.268 176.600 -0.090 0.000 1.038 261 K CA 0.201 56.406 56.287 -0.138 0.000 0.986 261 K CB 0.161 32.600 32.500 -0.101 0.000 0.782 261 K HN 0.541 nan 8.250 nan 0.000 0.485 262 I N -2.548 117.972 120.570 -0.084 0.000 3.736 262 I HA 0.237 4.407 4.170 0.000 0.000 0.338 262 I C -0.230 175.867 176.117 -0.033 0.000 1.558 262 I CA -0.633 60.642 61.300 -0.042 0.000 1.147 262 I CB -0.123 37.867 38.000 -0.017 0.000 1.275 262 I HN -0.265 nan 8.210 nan 0.000 0.454 263 C N 2.242 121.516 119.300 -0.043 0.000 2.364 263 C HA 0.650 5.110 4.460 0.000 0.000 0.356 263 C C 1.166 176.153 174.990 -0.005 0.000 1.201 263 C CA -0.232 58.781 59.018 -0.009 0.000 2.227 263 C CB 1.338 29.085 27.740 0.012 0.000 2.387 263 C HN 0.660 nan 8.230 nan 0.000 0.546 264 K N 1.395 121.800 120.400 0.007 0.000 2.451 264 K HA 0.548 4.868 4.320 0.000 0.000 0.280 264 K C -0.050 176.553 176.600 0.006 0.000 1.020 264 K CA 0.663 56.953 56.287 0.004 0.000 1.008 264 K CB -0.448 32.056 32.500 0.007 0.000 0.917 264 K HN 1.210 nan 8.250 nan 0.000 0.478 271 A N -0.587 122.229 122.820 -0.006 0.000 2.236 271 A HA 0.280 4.600 4.320 0.000 0.000 0.214 271 A C 1.460 179.041 177.584 -0.005 0.000 1.287 271 A CA 1.487 53.521 52.037 -0.005 0.000 0.909 271 A CB -0.616 18.381 19.000 -0.005 0.000 0.839 271 A HN 0.677 nan 8.150 nan 0.000 0.486 272 D N -0.208 120.189 120.400 -0.006 0.000 2.311 272 D HA -0.153 4.487 4.640 0.000 0.000 0.212 272 D C 1.708 178.004 176.300 -0.006 0.000 0.972 272 D CA 1.750 55.746 54.000 -0.007 0.000 0.887 272 D CB 0.016 40.813 40.800 -0.006 0.000 0.915 272 D HN 0.403 nan 8.370 nan 0.000 0.497 273 V N -3.352 116.559 119.914 -0.005 0.000 3.052 273 V HA 0.038 4.158 4.120 0.000 0.000 0.254 273 V C 2.158 178.250 176.094 -0.003 0.000 1.100 273 V CA 1.035 63.332 62.300 -0.005 0.000 1.112 273 V CB -0.236 31.584 31.823 -0.005 0.000 0.738 273 V HN 0.007 nan 8.190 nan 0.000 0.469 274 S N 1.839 117.538 115.700 -0.001 0.000 2.382 274 S HA -0.159 4.311 4.470 0.000 0.000 0.228 274 S C 2.056 176.661 174.600 0.008 0.000 1.027 274 S CA 2.147 60.349 58.200 0.004 0.000 0.991 274 S CB -0.326 62.877 63.200 0.004 0.000 0.823 274 S HN 0.888 nan 8.310 nan 0.000 0.469 275 R N 1.588 122.090 120.500 0.003 0.000 2.075 275 R HA 0.175 4.515 4.340 0.000 0.000 0.220 275 R C 2.075 178.374 176.300 -0.002 0.000 1.118 275 R CA 1.234 57.337 56.100 0.004 0.000 0.986 275 R CB -0.609 29.688 30.300 -0.005 0.000 0.884 275 R HN 0.329 nan 8.270 nan 0.000 0.439 276 E N 1.383 121.579 120.200 -0.007 0.000 2.219 276 E HA -0.146 4.204 4.350 0.000 0.000 0.198 276 E C 1.915 178.506 176.600 -0.015 0.000 0.998 276 E CA 1.794 58.187 56.400 -0.010 0.000 0.818 276 E CB -0.404 29.291 29.700 -0.009 0.000 0.741 276 E HN 0.527 nan 8.360 nan 0.000 0.477 277 G N -0.006 108.787 108.800 -0.012 0.000 2.404 277 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 277 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 277 G C 1.661 176.546 174.900 -0.025 0.000 1.174 277 G CA 0.867 45.957 45.100 -0.016 0.000 0.780 277 G HN 0.253 nan 8.290 nan 0.000 0.537 278 V N 0.760 120.667 119.914 -0.012 0.000 2.453 278 V HA -0.315 3.805 4.120 0.000 0.000 0.252 278 V C 2.878 178.933 176.094 -0.064 0.000 1.068 278 V CA 2.285 64.572 62.300 -0.022 0.000 1.070 278 V CB -0.674 31.170 31.823 0.036 0.000 0.664 278 V HN 0.457 nan 8.190 nan 0.000 0.461 279 Q N -0.535 119.236 119.800 -0.050 0.000 2.020 279 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 279 Q C 2.591 178.540 176.000 -0.085 0.000 0.982 279 Q CA 1.304 57.068 55.803 -0.066 0.000 0.838 279 Q CB -0.279 28.432 28.738 -0.044 0.000 0.899 279 Q HN 0.507 nan 8.270 nan 0.000 0.423 280 R N 0.917 121.377 120.500 -0.068 0.000 2.139 280 R HA -0.142 4.198 4.340 0.000 0.000 0.243 280 R C 1.484 177.730 176.300 -0.090 0.000 1.145 280 R CA 1.216 57.274 56.100 -0.070 0.000 0.976 280 R CB -0.374 29.896 30.300 -0.051 0.000 0.866 280 R HN 0.423 nan 8.270 nan 0.000 0.449 281 D N 0.397 120.735 120.400 -0.103 0.000 2.269 281 D HA -0.058 4.582 4.640 0.000 0.000 0.208 281 D C 1.902 178.094 176.300 -0.181 0.000 0.963 281 D CA 0.665 54.586 54.000 -0.133 0.000 0.864 281 D CB 0.140 40.853 40.800 -0.146 0.000 0.936 281 D HN 0.215 nan 8.370 nan 0.000 0.505 282 L N 0.317 121.425 121.223 -0.193 0.000 2.375 282 L HA 0.018 4.358 4.340 0.000 0.000 0.215 282 L C 2.426 179.155 176.870 -0.234 0.000 1.108 282 L CA 0.023 54.723 54.840 -0.233 0.000 0.830 282 L CB -0.015 41.904 42.059 -0.234 0.000 0.959 282 L HN -0.018 nan 8.230 nan 0.000 0.457 283 L N 0.276 121.390 121.223 -0.183 0.000 1.976 283 L HA -0.258 4.082 4.340 0.000 0.000 0.223 283 L C -0.130 176.640 176.870 -0.166 0.000 1.081 283 L CA 2.105 56.843 54.840 -0.169 0.000 0.784 283 L CB -1.793 40.196 42.059 -0.117 0.000 0.896 283 L HN 0.202 nan 8.230 nan 0.000 0.438 284 P HA -0.243 nan 4.420 nan 0.000 0.218 284 P C 1.684 178.930 177.300 -0.090 0.000 1.165 284 P CA 1.586 64.632 63.100 -0.090 0.000 0.922 284 P CB -0.010 31.647 31.700 -0.073 0.000 0.794 285 L N -1.244 119.918 121.223 -0.103 0.000 1.955 285 L HA -0.180 4.160 4.340 0.000 0.000 0.213 285 L C 2.582 179.359 176.870 -0.155 0.000 1.072 285 L CA 1.882 56.705 54.840 -0.029 0.000 0.755 285 L CB -1.736 40.338 42.059 0.025 0.000 0.888 285 L HN -0.151 nan 8.230 nan 0.000 0.432 286 V N -0.630 118.948 119.914 -0.560 0.000 2.287 286 V HA -0.323 3.797 4.120 0.000 0.000 0.248 286 V C 2.428 178.371 176.094 -0.252 0.000 1.053 286 V CA 2.002 63.877 62.300 -0.710 0.000 1.027 286 V CB -0.510 30.898 31.823 -0.691 0.000 0.646 286 V HN 0.520 nan 8.190 nan 0.000 0.447 287 E N -0.361 119.730 120.200 -0.182 0.000 2.516 287 E HA 0.190 4.540 4.350 0.000 0.000 0.199 287 E C 0.823 177.379 176.600 -0.075 0.000 1.069 287 E CA 0.468 56.803 56.400 -0.110 0.000 0.876 287 E CB -0.023 29.620 29.700 -0.096 0.000 0.843 287 E HN 0.659 nan 8.360 nan 0.000 0.530 288 G N 0.665 109.434 108.800 -0.051 0.000 3.405 288 G HA2 -0.137 3.823 3.960 0.000 0.000 0.676 288 G HA3 -0.137 3.823 3.960 0.000 0.000 0.676 288 G C -0.234 174.658 174.900 -0.014 0.000 1.039 288 G CA 0.055 45.139 45.100 -0.027 0.000 0.855 288 G HN 0.395 nan 8.290 nan 0.000 0.443 289 S N 0.254 115.961 115.700 0.010 0.000 2.873 289 S HA 0.913 5.383 4.470 0.000 0.000 0.303 289 S C -0.332 174.286 174.600 0.029 0.000 1.222 289 S CA 0.093 58.300 58.200 0.011 0.000 0.923 289 S CB 2.088 65.285 63.200 -0.005 0.000 1.286 289 S HN 1.375 nan 8.310 nan 0.000 0.571 290 T N 1.038 115.606 114.554 0.024 0.000 2.876 290 T HA 0.789 5.139 4.350 0.000 0.000 0.289 290 T C -0.799 173.915 174.700 0.023 0.000 1.014 290 T CA -0.343 61.775 62.100 0.030 0.000 0.986 290 T CB 1.350 70.236 68.868 0.030 0.000 1.021 290 T HN 1.589 nan 8.240 nan 0.000 0.458 291 V N -0.332 119.599 119.914 0.029 0.000 2.925 291 V HA 0.885 5.005 4.120 0.000 0.000 0.311 291 V C -0.333 175.778 176.094 0.029 0.000 1.104 291 V CA -0.864 61.451 62.300 0.024 0.000 0.954 291 V CB 2.013 33.850 31.823 0.025 0.000 1.022 291 V HN 0.799 nan 8.190 nan 0.000 0.427 292 S N 2.520 118.234 115.700 0.023 0.000 2.525 292 S HA 0.790 5.260 4.470 0.000 0.000 0.278 292 S C 0.124 174.739 174.600 0.025 0.000 1.234 292 S CA 0.338 58.552 58.200 0.024 0.000 1.058 292 S CB 0.712 63.920 63.200 0.014 0.000 0.983 292 S HN 1.628 nan 8.310 nan 0.000 0.495 293 T N 0.945 115.520 114.554 0.035 0.000 2.942 293 T HA 0.448 4.798 4.350 0.000 0.000 0.289 293 T C 0.687 175.379 174.700 -0.013 0.000 1.044 293 T CA -1.000 61.121 62.100 0.035 0.000 1.023 293 T CB 1.183 70.110 68.868 0.098 0.000 1.123 293 T HN 0.680 nan 8.240 nan 0.000 0.512 294 K N -0.222 120.117 120.400 -0.102 0.000 2.643 294 K HA -0.028 4.292 4.320 0.000 0.000 0.193 294 K C 0.463 176.855 176.600 -0.347 0.000 1.027 294 K CA 0.708 56.861 56.287 -0.225 0.000 1.033 294 K CB -0.334 31.990 32.500 -0.293 0.000 0.827 294 K HN 0.647 nan 8.250 nan 0.000 0.500 295 H N -0.404 118.673 119.070 0.012 0.000 3.170 295 H HA 0.261 4.817 4.556 0.000 0.000 0.264 295 H C 0.856 176.191 175.328 0.012 0.000 1.113 295 H CA 0.604 56.659 56.048 0.012 0.000 1.194 295 H CB 1.587 31.357 29.762 0.013 0.000 1.553 295 H HN 0.467 nan 8.280 nan 0.000 0.538 296 G N 0.682 109.543 108.800 0.101 0.000 2.325 296 G HA2 -0.008 3.952 3.960 0.000 0.000 0.285 296 G HA3 -0.008 3.952 3.960 0.000 0.000 0.285 296 G C -1.176 173.759 174.900 0.057 0.000 1.303 296 G CA -0.887 44.253 45.100 0.067 0.000 0.970 296 G HN -0.071 nan 8.290 nan 0.000 0.490 297 M N 1.028 120.655 119.600 0.046 0.000 2.233 297 M HA 0.595 5.075 4.480 0.000 0.000 0.355 297 M C 0.516 176.845 176.300 0.047 0.000 1.191 297 M CA -0.763 54.562 55.300 0.041 0.000 1.101 297 M CB 0.634 33.253 32.600 0.032 0.000 1.592 297 M HN 1.325 nan 8.290 nan 0.000 0.461 298 V N 1.130 121.074 119.914 0.049 0.000 2.914 298 V HA 0.687 4.807 4.120 0.000 0.000 0.314 298 V C -0.686 175.442 176.094 0.056 0.000 1.084 298 V CA -1.023 61.309 62.300 0.053 0.000 0.963 298 V CB 2.428 34.282 31.823 0.051 0.000 1.025 298 V HN 0.818 nan 8.190 nan 0.000 0.432 299 K N 1.942 122.383 120.400 0.069 0.000 2.244 299 K HA 0.464 4.784 4.320 0.000 0.000 0.260 299 K C 0.576 177.224 176.600 0.080 0.000 0.951 299 K CA 0.027 56.361 56.287 0.078 0.000 0.826 299 K CB 1.936 34.499 32.500 0.105 0.000 1.108 299 K HN 0.938 nan 8.250 nan 0.000 0.433 300 T N -2.015 112.585 114.554 0.077 0.000 3.169 300 T HA 0.005 4.356 4.350 0.000 0.000 0.250 300 T C 0.631 175.382 174.700 0.086 0.000 1.111 300 T CA 0.292 62.457 62.100 0.108 0.000 1.010 300 T CB -0.176 68.798 68.868 0.177 0.000 0.984 300 T HN 0.395 nan 8.240 nan 0.000 0.537 301 D N 1.795 122.202 120.400 0.012 0.000 2.158 301 D HA -0.103 4.537 4.640 0.000 0.000 0.197 301 D C 0.999 177.080 176.300 -0.365 0.000 0.995 301 D CA 1.270 55.168 54.000 -0.170 0.000 0.846 301 D CB -0.154 40.521 40.800 -0.209 0.000 0.941 301 D HN 0.667 nan 8.370 nan 0.000 0.456 302 H N -1.199 117.889 119.070 0.029 0.000 2.512 302 H HA 0.249 4.805 4.556 0.000 0.000 0.276 302 H C -0.201 175.126 175.328 -0.002 0.000 1.126 302 H CA -0.545 55.511 56.048 0.013 0.000 1.060 302 H CB 0.539 30.301 29.762 -0.000 0.000 1.646 302 H HN -0.018 nan 8.280 nan 0.000 0.571 303 I N 1.830 122.424 120.570 0.041 0.000 2.529 303 I HA 0.006 4.176 4.170 0.000 0.000 0.284 303 I C 0.249 176.259 176.117 -0.178 0.000 1.082 303 I CA -0.642 60.572 61.300 -0.143 0.000 1.406 303 I CB 0.792 38.575 38.000 -0.360 0.000 1.405 303 I HN 0.161 nan 8.210 nan 0.000 0.548 304 L N 7.493 128.605 121.223 -0.186 0.000 2.264 304 L HA 0.470 4.810 4.340 0.000 0.000 0.289 304 L C -1.092 175.673 176.870 -0.175 0.000 1.044 304 L CA 0.271 55.078 54.840 -0.056 0.000 0.807 304 L CB 0.385 42.458 42.059 0.025 0.000 1.192 304 L HN 0.198 nan 8.230 nan 0.000 0.425 305 F N 5.728 125.710 119.950 0.052 0.000 2.421 305 F HA 0.593 5.120 4.527 0.000 0.000 0.337 305 F C 0.082 175.919 175.800 0.062 0.000 1.105 305 F CA -0.409 57.616 58.000 0.042 0.000 1.049 305 F CB 1.438 40.439 39.000 0.001 0.000 1.139 305 F HN 0.268 nan 8.300 nan 0.000 0.479 306 I N 3.056 123.776 120.570 0.250 0.000 2.468 306 I HA 0.535 4.705 4.170 0.000 0.000 0.284 306 I C -0.638 175.473 176.117 -0.011 0.000 1.038 306 I CA -0.666 60.753 61.300 0.199 0.000 1.083 306 I CB 1.497 39.719 38.000 0.370 0.000 1.223 306 I HN 0.659 nan 8.210 nan 0.000 0.443 307 A N 4.677 127.478 122.820 -0.031 0.000 2.325 307 A HA 0.887 5.207 4.320 0.000 0.000 0.333 307 A C -0.122 177.385 177.584 -0.128 0.000 1.155 307 A CA -0.428 51.509 52.037 -0.167 0.000 0.814 307 A CB 1.356 20.327 19.000 -0.049 0.000 1.206 307 A HN 0.704 nan 8.150 nan 0.000 0.482 308 S N 0.201 115.765 115.700 -0.226 0.000 2.638 308 S HA 0.962 5.432 4.470 0.000 0.000 0.302 308 S C -0.188 174.427 174.600 0.026 0.000 1.096 308 S CA -0.214 57.975 58.200 -0.018 0.000 0.953 308 S CB 1.871 65.095 63.200 0.039 0.000 1.107 308 S HN 2.213 nan 8.310 nan 0.000 0.503 309 G N -1.001 107.877 108.800 0.129 0.000 2.556 309 G HA2 0.631 4.591 3.960 0.000 0.000 0.294 309 G HA3 0.631 4.591 3.960 0.000 0.000 0.294 309 G C 0.076 175.064 174.900 0.146 0.000 1.516 309 G CA -0.189 44.900 45.100 -0.019 0.000 0.824 309 G HN 1.109 nan 8.290 nan 0.000 0.535 310 A N 0.446 123.262 122.820 -0.006 0.000 1.943 310 A HA 0.560 4.880 4.320 0.000 0.000 0.213 310 A C 0.991 178.708 177.584 0.222 0.000 1.181 310 A CA 0.899 52.995 52.037 0.098 0.000 0.653 310 A CB -0.564 18.452 19.000 0.027 0.000 0.833 310 A HN 1.565 nan 8.150 nan 0.000 0.451 311 F N -0.373 119.581 119.950 0.007 0.000 2.807 311 F HA -0.267 4.260 4.527 0.000 0.000 0.297 311 F C 1.236 177.038 175.800 0.003 0.000 1.024 311 F CA 0.968 58.969 58.000 0.003 0.000 1.008 311 F CB -2.044 36.957 39.000 0.002 0.000 1.142 311 F HN 0.441 nan 8.300 nan 0.000 0.829 312 Q N -0.145 119.714 119.800 0.099 0.000 2.123 312 Q HA -0.038 4.302 4.340 0.000 0.000 0.196 312 Q C 2.120 178.159 176.000 0.065 0.000 0.958 312 Q CA 1.684 57.530 55.803 0.071 0.000 0.841 312 Q CB 0.026 28.783 28.738 0.030 0.000 0.915 312 Q HN 0.640 nan 8.270 nan 0.000 0.455 313 V N -1.858 118.085 119.914 0.049 0.000 2.581 313 V HA 0.320 4.440 4.120 0.000 0.000 0.240 313 V C 1.014 177.152 176.094 0.072 0.000 1.054 313 V CA 0.261 62.587 62.300 0.042 0.000 1.076 313 V CB -0.643 31.188 31.823 0.014 0.000 0.748 313 V HN 0.141 nan 8.190 nan 0.000 0.474 314 A N 1.006 123.884 122.820 0.097 0.000 2.302 314 A HA 0.705 5.025 4.320 0.000 0.000 0.285 314 A C 0.233 178.018 177.584 0.335 0.000 1.105 314 A CA -0.517 51.618 52.037 0.164 0.000 0.816 314 A CB 0.373 19.444 19.000 0.118 0.000 1.067 314 A HN 0.585 nan 8.150 nan 0.000 0.489 315 R N 1.379 122.020 120.500 0.234 0.000 2.643 315 R HA 0.393 4.733 4.340 0.000 0.000 0.272 315 R C -2.057 174.270 176.300 0.045 0.000 0.995 315 R CA -1.717 54.445 56.100 0.104 0.000 1.032 315 R CB 0.804 31.114 30.300 0.018 0.000 1.126 315 R HN 0.393 nan 8.270 nan 0.000 0.505 316 P HA -0.132 nan 4.420 nan 0.000 0.222 316 P C 0.512 177.764 177.300 -0.079 0.000 1.147 316 P CA 1.122 63.992 63.100 -0.383 0.000 0.790 316 P CB 0.266 31.592 31.700 -0.624 0.000 0.780 317 S N -2.008 113.651 115.700 -0.068 0.000 2.727 317 S HA -0.023 4.447 4.470 0.000 0.000 0.226 317 S C 0.943 175.548 174.600 0.009 0.000 0.963 317 S CA 0.560 58.742 58.200 -0.029 0.000 0.950 317 S CB -0.815 62.364 63.200 -0.034 0.000 0.779 317 S HN 0.040 nan 8.310 nan 0.000 0.532 318 D N 0.836 121.265 120.400 0.048 0.000 2.369 318 D HA 0.361 5.001 4.640 0.000 0.000 0.211 318 D C 0.270 176.606 176.300 0.060 0.000 1.077 318 D CA -0.047 53.989 54.000 0.059 0.000 0.842 318 D CB 0.156 41.009 40.800 0.088 0.000 0.947 318 D HN 0.402 nan 8.370 nan 0.000 0.509 319 L N 0.871 122.132 121.223 0.063 0.000 2.468 319 L HA 0.346 4.686 4.340 0.000 0.000 0.254 319 L C 0.870 177.747 176.870 0.013 0.000 1.171 319 L CA -1.028 53.840 54.840 0.047 0.000 0.809 319 L CB 0.688 42.781 42.059 0.056 0.000 1.155 319 L HN -0.015 nan 8.230 nan 0.000 0.473 320 I N -1.890 118.679 120.570 -0.003 0.000 2.634 320 I HA 0.153 4.323 4.170 0.000 0.000 0.284 320 I C -1.882 174.223 176.117 -0.020 0.000 1.124 320 I CA -1.609 59.683 61.300 -0.014 0.000 1.417 320 I CB 0.348 38.334 38.000 -0.024 0.000 1.396 320 I HN 0.387 nan 8.210 nan 0.000 0.571 321 P HA -0.186 nan 4.420 nan 0.000 0.215 321 P C 1.115 178.396 177.300 -0.032 0.000 1.157 321 P CA 1.560 64.645 63.100 -0.024 0.000 0.874 321 P CB 0.114 31.801 31.700 -0.021 0.000 0.790 322 E N -1.136 119.043 120.200 -0.036 0.000 2.187 322 E HA -0.192 4.158 4.350 0.000 0.000 0.199 322 E C 1.784 178.349 176.600 -0.058 0.000 1.004 322 E CA 0.977 57.349 56.400 -0.046 0.000 0.813 322 E CB -0.937 28.733 29.700 -0.049 0.000 0.736 322 E HN 0.188 nan 8.360 nan 0.000 0.468 323 L N 0.016 121.205 121.223 -0.057 0.000 2.253 323 L HA 0.040 4.380 4.340 0.000 0.000 0.205 323 L C 2.126 178.965 176.870 -0.050 0.000 1.078 323 L CA 1.291 56.090 54.840 -0.069 0.000 0.805 323 L CB -0.332 41.686 42.059 -0.069 0.000 0.963 323 L HN 0.072 nan 8.230 nan 0.000 0.459 324 Q N -0.745 119.034 119.800 -0.034 0.000 2.439 324 Q HA -0.113 4.227 4.340 0.000 0.000 0.211 324 Q C 1.509 177.490 176.000 -0.032 0.000 0.978 324 Q CA 1.433 57.219 55.803 -0.028 0.000 0.897 324 Q CB -0.165 28.558 28.738 -0.024 0.000 0.956 324 Q HN 0.565 nan 8.270 nan 0.000 0.483 325 G N -0.408 108.371 108.800 -0.035 0.000 2.833 325 G HA2 -0.006 3.954 3.960 0.000 0.000 0.210 325 G HA3 -0.006 3.954 3.960 0.000 0.000 0.210 325 G C 1.255 176.136 174.900 -0.033 0.000 1.139 325 G CA -0.340 44.741 45.100 -0.032 0.000 0.771 325 G HN 0.068 nan 8.290 nan 0.000 0.535 326 R N 0.085 120.558 120.500 -0.045 0.000 2.310 326 R HA 0.267 4.607 4.340 0.000 0.000 0.202 326 R C 0.208 176.489 176.300 -0.031 0.000 0.933 326 R CA 0.065 56.135 56.100 -0.051 0.000 1.054 326 R CB -0.061 30.183 30.300 -0.092 0.000 0.985 326 R HN 0.308 nan 8.270 nan 0.000 0.489 327 L N 1.492 122.701 121.223 -0.024 0.000 2.581 327 L HA 0.279 4.619 4.340 0.000 0.000 0.241 327 L C -1.805 175.062 176.870 -0.006 0.000 1.265 327 L CA -1.543 53.294 54.840 -0.005 0.000 0.954 327 L CB 1.512 43.567 42.059 -0.007 0.000 1.269 327 L HN -0.200 nan 8.230 nan 0.000 0.475 328 P HA -0.115 nan 4.420 nan 0.000 0.214 328 P C 0.647 177.948 177.300 0.002 0.000 1.162 328 P CA 1.095 64.195 63.100 -0.000 0.000 0.879 328 P CB 0.372 32.076 31.700 0.008 0.000 0.786 329 I N 1.033 121.613 120.570 0.015 0.000 2.421 329 I HA 0.079 4.249 4.170 0.000 0.000 0.291 329 I C 0.484 176.608 176.117 0.012 0.000 1.089 329 I CA -0.302 61.009 61.300 0.018 0.000 1.354 329 I CB 0.187 38.208 38.000 0.035 0.000 1.413 329 I HN -0.120 nan 8.210 nan 0.000 0.513 330 R N 6.185 126.682 120.500 -0.004 0.000 2.338 330 R HA 0.617 4.957 4.340 0.000 0.000 0.317 330 R C -0.811 175.487 176.300 -0.003 0.000 0.968 330 R CA -0.788 55.301 56.100 -0.018 0.000 0.849 330 R CB 2.090 32.357 30.300 -0.054 0.000 1.128 330 R HN 0.418 nan 8.270 nan 0.000 0.448 331 V N 1.369 121.290 119.914 0.012 0.000 2.709 331 V HA 0.409 4.529 4.120 0.000 0.000 0.308 331 V C -0.727 175.383 176.094 0.027 0.000 1.062 331 V CA -0.773 61.540 62.300 0.022 0.000 0.901 331 V CB 2.322 34.169 31.823 0.039 0.000 1.003 331 V HN 0.850 nan 8.190 nan 0.000 0.425 332 E N 4.193 124.406 120.200 0.021 0.000 2.191 332 E HA 0.633 4.983 4.350 0.000 0.000 0.278 332 E C -1.553 175.070 176.600 0.039 0.000 0.972 332 E CA -0.663 55.754 56.400 0.028 0.000 0.804 332 E CB 1.702 31.410 29.700 0.013 0.000 1.110 332 E HN 0.691 nan 8.360 nan 0.000 0.394 333 L N 2.749 124.004 121.223 0.053 0.000 2.334 333 L HA 0.404 4.744 4.340 0.000 0.000 0.273 333 L C 0.249 177.146 176.870 0.044 0.000 1.013 333 L CA -0.472 54.399 54.840 0.052 0.000 0.816 333 L CB 1.913 44.014 42.059 0.069 0.000 1.278 333 L HN 0.658 nan 8.230 nan 0.000 0.431 334 T N -0.549 114.025 114.554 0.033 0.000 2.874 334 T HA 0.774 5.124 4.350 0.000 0.000 0.281 334 T C 0.140 174.855 174.700 0.025 0.000 0.994 334 T CA -0.746 61.369 62.100 0.024 0.000 1.015 334 T CB 1.294 70.169 68.868 0.011 0.000 1.028 334 T HN 0.707 nan 8.240 nan 0.000 0.523 335 A N 1.876 124.709 122.820 0.021 0.000 2.371 335 A HA 0.556 4.876 4.320 0.000 0.000 0.257 335 A C -0.038 177.536 177.584 -0.017 0.000 1.089 335 A CA -0.709 51.338 52.037 0.017 0.000 0.794 335 A CB -0.218 18.796 19.000 0.023 0.000 1.029 335 A HN 0.704 nan 8.150 nan 0.000 0.488 336 L N 1.960 123.149 121.223 -0.056 0.000 2.349 336 L HA 0.363 4.703 4.340 0.000 0.000 0.275 336 L C 1.136 177.830 176.870 -0.294 0.000 1.115 336 L CA 0.617 55.340 54.840 -0.196 0.000 0.820 336 L CB 0.920 42.835 42.059 -0.240 0.000 1.135 336 L HN 0.889 nan 8.230 nan 0.000 0.445 337 S N 2.036 117.560 115.700 -0.294 0.000 2.722 337 S HA 0.689 5.159 4.470 0.000 0.000 0.292 337 S C 1.176 175.482 174.600 -0.490 0.000 1.135 337 S CA -0.149 57.887 58.200 -0.273 0.000 1.003 337 S CB 1.344 64.405 63.200 -0.232 0.000 1.067 337 S HN 0.704 nan 8.310 nan 0.000 0.546 338 A N 1.641 124.052 122.820 -0.681 0.000 1.884 338 A HA -0.003 4.317 4.320 0.000 0.000 0.219 338 A C 2.444 179.929 177.584 -0.166 0.000 1.197 338 A CA 2.507 54.310 52.037 -0.391 0.000 0.637 338 A CB -1.895 16.767 19.000 -0.564 0.000 0.827 338 A HN 1.573 nan 8.150 nan 0.000 0.450 339 A N -0.554 122.143 122.820 -0.205 0.000 1.986 339 A HA -0.227 4.093 4.320 0.000 0.000 0.220 339 A C 1.785 179.331 177.584 -0.063 0.000 1.171 339 A CA 1.971 53.944 52.037 -0.107 0.000 0.640 339 A CB -0.577 18.356 19.000 -0.111 0.000 0.811 339 A HN 0.572 nan 8.150 nan 0.000 0.451 340 D N -1.005 119.329 120.400 -0.111 0.000 2.123 340 D HA -0.076 4.564 4.640 0.000 0.000 0.200 340 D C 1.634 177.971 176.300 0.061 0.000 0.976 340 D CA 0.917 54.879 54.000 -0.063 0.000 0.831 340 D CB -0.356 40.365 40.800 -0.132 0.000 0.974 340 D HN 0.389 nan 8.370 nan 0.000 0.469 341 F N 2.022 121.982 119.950 0.016 0.000 2.095 341 F HA -0.120 4.407 4.527 0.000 0.000 0.298 341 F C 2.421 178.212 175.800 -0.015 0.000 1.104 341 F CA 0.683 58.694 58.000 0.017 0.000 1.232 341 F CB -0.996 38.030 39.000 0.044 0.000 0.987 341 F HN 0.003 nan 8.300 nan 0.000 0.475 342 E N -0.273 120.035 120.200 0.180 0.000 2.136 342 E HA -0.276 4.074 4.350 0.000 0.000 0.202 342 E C 2.281 178.906 176.600 0.041 0.000 1.019 342 E CA 1.760 58.203 56.400 0.072 0.000 0.819 342 E CB -0.179 29.541 29.700 0.033 0.000 0.739 342 E HN 0.443 nan 8.360 nan 0.000 0.458 343 R N -0.065 120.464 120.500 0.048 0.000 2.100 343 R HA 0.058 4.398 4.340 0.000 0.000 0.220 343 R C 2.423 178.743 176.300 0.033 0.000 1.091 343 R CA 0.635 56.752 56.100 0.028 0.000 0.986 343 R CB -0.088 30.224 30.300 0.020 0.000 0.888 343 R HN 0.180 nan 8.270 nan 0.000 0.444 344 I N 0.859 121.472 120.570 0.072 0.000 2.361 344 I HA -0.241 3.929 4.170 0.000 0.000 0.251 344 I C 1.940 178.063 176.117 0.011 0.000 1.133 344 I CA 0.727 62.068 61.300 0.068 0.000 1.413 344 I CB -0.142 37.947 38.000 0.148 0.000 1.073 344 I HN 0.123 nan 8.210 nan 0.000 0.424 345 L N 0.624 121.842 121.223 -0.008 0.000 2.131 345 L HA -0.173 4.167 4.340 0.000 0.000 0.210 345 L C 2.421 179.226 176.870 -0.109 0.000 1.092 345 L CA 2.472 57.258 54.840 -0.090 0.000 0.759 345 L CB -0.919 41.078 42.059 -0.104 0.000 0.903 345 L HN 0.466 nan 8.230 nan 0.000 0.435 346 T N -7.153 107.365 114.554 -0.060 0.000 3.010 346 T HA 0.094 4.444 4.350 0.000 0.000 0.252 346 T C 1.505 176.195 174.700 -0.016 0.000 0.963 346 T CA 0.003 62.073 62.100 -0.049 0.000 0.952 346 T CB -0.027 68.817 68.868 -0.039 0.000 1.182 346 T HN 0.210 nan 8.240 nan 0.000 0.495 347 E N 2.090 122.288 120.200 -0.004 0.000 2.015 347 E HA 0.078 4.428 4.350 0.000 0.000 0.191 347 E C -1.532 175.077 176.600 0.015 0.000 0.991 347 E CA 0.337 56.740 56.400 0.005 0.000 0.802 347 E CB -1.441 28.260 29.700 0.001 0.000 0.759 347 E HN 0.439 nan 8.360 nan 0.000 0.447 348 P HA -0.129 nan 4.420 nan 0.000 0.268 348 P C -0.752 176.585 177.300 0.062 0.000 1.189 348 P CA 0.851 63.953 63.100 0.002 0.000 0.771 348 P CB 0.189 31.904 31.700 0.025 0.000 0.822 349 H N 1.926 120.900 119.070 -0.160 0.000 3.082 349 H HA 0.271 4.827 4.556 0.000 0.000 0.275 349 H C 0.773 176.078 175.328 -0.037 0.000 1.032 349 H CA 0.269 56.239 56.048 -0.130 0.000 1.477 349 H CB -0.119 29.508 29.762 -0.225 0.000 1.520 349 H HN 0.638 nan 8.280 nan 0.000 0.521 350 A N 3.146 125.998 122.820 0.052 0.000 3.243 350 A HA -0.198 4.122 4.320 0.000 0.000 0.260 350 A C 0.988 178.581 177.584 0.015 0.000 1.365 350 A CA 0.370 52.422 52.037 0.025 0.000 0.771 350 A CB -2.038 16.991 19.000 0.048 0.000 1.025 350 A HN 0.740 nan 8.150 nan 0.000 0.527 351 S N -0.716 114.984 115.700 -0.000 0.000 2.606 351 S HA 0.574 5.044 4.470 0.000 0.000 0.257 351 S C 1.451 176.011 174.600 -0.067 0.000 1.327 351 S CA -0.071 58.111 58.200 -0.029 0.000 0.984 351 S CB 0.537 63.713 63.200 -0.040 0.000 0.941 351 S HN 0.841 nan 8.310 nan 0.000 0.576 352 L N 0.857 122.011 121.223 -0.115 0.000 2.012 352 L HA -0.139 4.201 4.340 0.000 0.000 0.210 352 L C 3.185 180.025 176.870 -0.050 0.000 1.073 352 L CA 1.926 56.688 54.840 -0.129 0.000 0.748 352 L CB -1.369 40.578 42.059 -0.188 0.000 0.891 352 L HN 1.057 nan 8.230 nan 0.000 0.431 353 T N -3.374 111.088 114.554 -0.153 0.000 2.821 353 T HA -0.262 4.088 4.350 0.000 0.000 0.267 353 T C 1.648 176.387 174.700 0.064 0.000 1.046 353 T CA 1.353 63.334 62.100 -0.198 0.000 1.139 353 T CB -0.334 68.218 68.868 -0.526 0.000 0.871 353 T HN 0.393 nan 8.240 nan 0.000 0.454 354 E N 1.015 121.222 120.200 0.011 0.000 2.153 354 E HA -0.210 4.140 4.350 0.000 0.000 0.194 354 E C 2.405 179.026 176.600 0.036 0.000 0.988 354 E CA 1.001 57.424 56.400 0.039 0.000 0.811 354 E CB -0.151 29.551 29.700 0.002 0.000 0.746 354 E HN 0.686 nan 8.360 nan 0.000 0.466 355 Q N -0.771 119.021 119.800 -0.014 0.000 2.049 355 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 355 Q C 1.931 177.880 176.000 -0.084 0.000 0.971 355 Q CA 1.568 57.319 55.803 -0.087 0.000 0.833 355 Q CB -0.170 28.448 28.738 -0.200 0.000 0.896 355 Q HN 0.425 nan 8.270 nan 0.000 0.434 356 Y N 1.155 121.502 120.300 0.077 0.000 2.145 356 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 356 Y C 2.405 178.376 175.900 0.120 0.000 1.145 356 Y CA 1.286 59.456 58.100 0.117 0.000 1.148 356 Y CB -0.010 38.570 38.460 0.200 0.000 0.981 356 Y HN 0.004 nan 8.280 nan 0.000 0.507 357 K N -0.049 120.543 120.400 0.320 0.000 2.032 357 K HA -0.332 3.988 4.320 0.000 0.000 0.218 357 K C 2.337 179.005 176.600 0.114 0.000 1.054 357 K CA 1.654 58.061 56.287 0.199 0.000 0.941 357 K CB -0.565 32.048 32.500 0.189 0.000 0.720 357 K HN 0.345 nan 8.250 nan 0.000 0.449 358 A N 1.259 124.127 122.820 0.080 0.000 1.908 358 A HA -0.180 4.140 4.320 0.000 0.000 0.218 358 A C 2.093 179.697 177.584 0.034 0.000 1.181 358 A CA 1.326 53.386 52.037 0.037 0.000 0.627 358 A CB -0.499 18.507 19.000 0.009 0.000 0.818 358 A HN 0.156 nan 8.150 nan 0.000 0.445 359 L N -1.124 120.123 121.223 0.039 0.000 2.005 359 L HA -0.135 4.205 4.340 0.000 0.000 0.207 359 L C 2.721 179.631 176.870 0.067 0.000 1.072 359 L CA 1.542 56.405 54.840 0.039 0.000 0.744 359 L CB -1.073 41.001 42.059 0.026 0.000 0.895 359 L HN 0.375 nan 8.230 nan 0.000 0.433 360 M N -0.423 119.239 119.600 0.104 0.000 2.279 360 M HA -0.132 4.348 4.480 0.000 0.000 0.264 360 M C 2.463 178.791 176.300 0.046 0.000 1.062 360 M CA 1.484 56.833 55.300 0.082 0.000 1.099 360 M CB -1.467 31.187 32.600 0.090 0.000 1.394 360 M HN 0.227 nan 8.290 nan 0.000 0.426 361 A N 0.312 123.158 122.820 0.043 0.000 1.948 361 A HA -0.173 4.147 4.320 0.000 0.000 0.220 361 A C 2.302 179.896 177.584 0.016 0.000 1.177 361 A CA 2.392 54.444 52.037 0.025 0.000 0.636 361 A CB -1.157 17.858 19.000 0.025 0.000 0.815 361 A HN 0.527 nan 8.150 nan 0.000 0.449 362 T N -0.103 114.462 114.554 0.018 0.000 2.867 362 T HA -0.074 4.276 4.350 0.000 0.000 0.268 362 T C 1.432 176.136 174.700 0.006 0.000 1.057 362 T CA 1.293 63.399 62.100 0.010 0.000 1.136 362 T CB -0.165 68.709 68.868 0.010 0.000 0.874 362 T HN 0.438 nan 8.240 nan 0.000 0.466 363 E N 0.557 120.763 120.200 0.010 0.000 2.511 363 E HA 0.153 4.503 4.350 0.000 0.000 0.196 363 E C 1.593 178.191 176.600 -0.004 0.000 1.066 363 E CA 0.327 56.727 56.400 -0.000 0.000 0.871 363 E CB -0.342 29.359 29.700 0.001 0.000 0.863 363 E HN 0.634 nan 8.360 nan 0.000 0.520 364 G N 0.598 109.398 108.800 0.001 0.000 2.136 364 G HA2 -0.262 3.698 3.960 0.000 0.000 0.242 364 G HA3 -0.262 3.698 3.960 0.000 0.000 0.242 364 G C 0.261 175.160 174.900 -0.002 0.000 0.989 364 G CA 0.382 45.481 45.100 -0.002 0.000 0.682 364 G HN 0.157 nan 8.290 nan 0.000 0.522 365 V N 0.971 120.887 119.914 0.003 0.000 2.532 365 V HA 0.551 4.671 4.120 0.000 0.000 0.295 365 V C 0.338 176.433 176.094 0.001 0.000 1.041 365 V CA -1.068 61.232 62.300 -0.000 0.000 0.926 365 V CB 1.909 33.734 31.823 0.004 0.000 0.992 365 V HN 0.404 nan 8.190 nan 0.000 0.457 366 N N 4.425 123.120 118.700 -0.010 0.000 2.444 366 N HA 0.449 5.189 4.740 0.000 0.000 0.262 366 N C -1.230 174.258 175.510 -0.036 0.000 0.974 366 N CA -0.271 52.772 53.050 -0.013 0.000 0.933 366 N CB 1.676 40.156 38.487 -0.012 0.000 1.137 366 N HN 0.795 nan 8.380 nan 0.000 0.498 367 I N 2.304 122.845 120.570 -0.049 0.000 2.693 367 I HA 0.723 4.893 4.170 0.000 0.000 0.303 367 I C -1.141 174.872 176.117 -0.173 0.000 1.025 367 I CA -0.653 60.567 61.300 -0.134 0.000 1.086 367 I CB 1.823 39.718 38.000 -0.174 0.000 1.268 367 I HN 0.622 nan 8.210 nan 0.000 0.440 368 A N 5.790 128.435 122.820 -0.291 0.000 2.459 368 A HA 0.662 4.982 4.320 0.000 0.000 0.296 368 A C -1.751 175.648 177.584 -0.308 0.000 1.039 368 A CA -0.365 51.553 52.037 -0.200 0.000 0.698 368 A CB 0.800 19.763 19.000 -0.062 0.000 1.261 368 A HN 0.537 nan 8.150 nan 0.000 0.405 369 F N 1.776 121.742 119.950 0.027 0.000 2.415 369 F HA 0.502 5.029 4.527 0.000 0.000 0.348 369 F C 1.432 177.244 175.800 0.021 0.000 1.119 369 F CA -0.031 57.981 58.000 0.021 0.000 1.069 369 F CB 2.015 41.020 39.000 0.008 0.000 1.124 369 F HN 0.616 nan 8.300 nan 0.000 0.472 370 T N -0.782 113.877 114.554 0.174 0.000 2.899 370 T HA 0.111 4.461 4.350 0.000 0.000 0.295 370 T C 1.242 176.015 174.700 0.121 0.000 1.033 370 T CA -0.455 61.714 62.100 0.114 0.000 1.084 370 T CB 1.214 70.129 68.868 0.078 0.000 0.979 370 T HN 0.659 nan 8.240 nan 0.000 0.532 371 T N 1.695 116.298 114.554 0.082 0.000 2.635 371 T HA -0.142 4.208 4.350 0.000 0.000 0.267 371 T C 1.516 176.249 174.700 0.056 0.000 1.040 371 T CA 1.825 63.961 62.100 0.061 0.000 1.156 371 T CB -0.576 68.316 68.868 0.041 0.000 0.863 371 T HN 0.727 nan 8.240 nan 0.000 0.430 372 D N 0.973 121.405 120.400 0.053 0.000 2.265 372 D HA -0.041 4.599 4.640 0.000 0.000 0.208 372 D C 2.195 178.530 176.300 0.059 0.000 0.977 372 D CA 0.988 55.016 54.000 0.047 0.000 0.871 372 D CB -0.166 40.659 40.800 0.043 0.000 0.925 372 D HN 0.441 nan 8.370 nan 0.000 0.485 373 A N 0.750 123.621 122.820 0.086 0.000 1.832 373 A HA -0.109 4.211 4.320 0.000 0.000 0.214 373 A C 2.573 180.200 177.584 0.072 0.000 1.204 373 A CA 0.966 53.067 52.037 0.106 0.000 0.606 373 A CB -0.883 18.232 19.000 0.191 0.000 0.849 373 A HN 0.100 nan 8.150 nan 0.000 0.445 374 V N 0.444 120.396 119.914 0.062 0.000 2.278 374 V HA -0.361 3.759 4.120 0.000 0.000 0.251 374 V C 2.580 178.676 176.094 0.003 0.000 1.062 374 V CA 2.688 64.981 62.300 -0.012 0.000 1.038 374 V CB -0.750 31.059 31.823 -0.023 0.000 0.646 374 V HN 0.660 nan 8.190 nan 0.000 0.447 375 K N -0.034 120.379 120.400 0.022 0.000 2.009 375 K HA -0.279 4.041 4.320 0.000 0.000 0.210 375 K C 2.247 178.865 176.600 0.030 0.000 1.049 375 K CA 2.048 58.349 56.287 0.023 0.000 0.929 375 K CB -0.199 32.313 32.500 0.020 0.000 0.714 375 K HN 0.284 nan 8.250 nan 0.000 0.440 376 K N 1.081 121.501 120.400 0.032 0.000 2.063 376 K HA -0.095 4.225 4.320 0.000 0.000 0.208 376 K C 1.782 178.401 176.600 0.030 0.000 1.048 376 K CA 1.524 57.832 56.287 0.035 0.000 0.928 376 K CB -0.269 32.254 32.500 0.038 0.000 0.713 376 K HN 0.198 nan 8.250 nan 0.000 0.442 377 I N 0.241 120.817 120.570 0.010 0.000 2.163 377 I HA -0.307 3.863 4.170 0.000 0.000 0.243 377 I C 2.299 178.416 176.117 -0.001 0.000 1.085 377 I CA 1.373 62.660 61.300 -0.020 0.000 1.347 377 I CB -0.442 37.516 38.000 -0.069 0.000 1.044 377 I HN 0.292 nan 8.210 nan 0.000 0.408 378 A N 0.264 123.105 122.820 0.034 0.000 1.855 378 A HA -0.238 4.082 4.320 0.000 0.000 0.215 378 A C 2.172 179.887 177.584 0.218 0.000 1.191 378 A CA 1.735 53.853 52.037 0.136 0.000 0.613 378 A CB -0.670 18.442 19.000 0.187 0.000 0.829 378 A HN 0.335 nan 8.150 nan 0.000 0.442 379 E N -0.173 120.109 120.200 0.136 0.000 2.147 379 E HA -0.199 4.151 4.350 0.000 0.000 0.199 379 E C 2.062 178.781 176.600 0.198 0.000 1.005 379 E CA 1.636 58.117 56.400 0.136 0.000 0.810 379 E CB -0.308 29.433 29.700 0.069 0.000 0.736 379 E HN 0.595 nan 8.360 nan 0.000 0.460 380 A N 0.284 123.185 122.820 0.135 0.000 1.872 380 A HA 0.045 4.365 4.320 0.000 0.000 0.214 380 A C 2.335 179.990 177.584 0.118 0.000 1.187 380 A CA 1.545 53.646 52.037 0.106 0.000 0.614 380 A CB -0.861 18.167 19.000 0.047 0.000 0.826 380 A HN 0.333 nan 8.150 nan 0.000 0.442 381 A N -0.639 122.236 122.820 0.091 0.000 1.841 381 A HA -0.142 4.178 4.320 0.000 0.000 0.216 381 A C 2.075 179.792 177.584 0.222 0.000 1.199 381 A CA 1.788 53.842 52.037 0.029 0.000 0.621 381 A CB -1.073 17.769 19.000 -0.264 0.000 0.835 381 A HN 0.761 nan 8.150 nan 0.000 0.445 382 F N 0.508 120.667 119.950 0.349 0.000 2.115 382 F HA -0.284 4.243 4.527 0.000 0.000 0.300 382 F C 2.474 178.374 175.800 0.167 0.000 1.092 382 F CA 2.441 60.663 58.000 0.371 0.000 1.245 382 F CB -0.194 38.965 39.000 0.266 0.000 0.995 382 F HN 0.178 nan 8.300 nan 0.000 0.481 383 R N 0.293 120.988 120.500 0.324 0.000 2.083 383 R HA -0.185 4.155 4.340 0.000 0.000 0.237 383 R C 2.464 178.777 176.300 0.022 0.000 1.137 383 R CA 2.232 58.435 56.100 0.171 0.000 0.951 383 R CB -0.919 29.482 30.300 0.168 0.000 0.851 383 R HN 0.460 nan 8.270 nan 0.000 0.434 384 V N 0.088 120.018 119.914 0.027 0.000 2.358 384 V HA -0.161 3.959 4.120 0.000 0.000 0.246 384 V C 1.604 177.671 176.094 -0.045 0.000 1.047 384 V CA 2.173 64.471 62.300 -0.004 0.000 1.035 384 V CB -0.708 31.118 31.823 0.006 0.000 0.658 384 V HN 0.239 nan 8.190 nan 0.000 0.452 385 N N 0.690 119.354 118.700 -0.060 0.000 2.137 385 N HA -0.225 4.515 4.740 0.000 0.000 0.190 385 N C 1.882 177.286 175.510 -0.177 0.000 1.017 385 N CA 2.139 55.133 53.050 -0.093 0.000 0.859 385 N CB -0.330 38.120 38.487 -0.061 0.000 1.002 385 N HN 0.852 nan 8.380 nan 0.000 0.428 386 E N 0.075 120.107 120.200 -0.279 0.000 2.051 386 E HA -0.092 4.258 4.350 0.000 0.000 0.189 386 E C 1.216 177.751 176.600 -0.109 0.000 0.979 386 E CA 0.734 56.984 56.400 -0.250 0.000 0.803 386 E CB 0.177 29.689 29.700 -0.314 0.000 0.761 386 E HN 0.077 nan 8.360 nan 0.000 0.451 387 K N 0.411 120.770 120.400 -0.069 0.000 2.148 387 K HA -0.049 4.271 4.320 0.000 0.000 0.204 387 K C 1.739 178.325 176.600 -0.022 0.000 1.050 387 K CA 1.505 57.776 56.287 -0.027 0.000 0.942 387 K CB -0.139 32.357 32.500 -0.006 0.000 0.724 387 K HN 0.400 nan 8.250 nan 0.000 0.446 388 T N -2.305 112.232 114.554 -0.028 0.000 2.412 388 T HA 0.178 4.528 4.350 0.000 0.000 0.202 388 T C -0.212 174.473 174.700 -0.024 0.000 0.848 388 T CA -0.734 61.355 62.100 -0.018 0.000 1.196 388 T CB 0.577 69.439 68.868 -0.009 0.000 2.323 388 T HN -0.033 nan 8.240 nan 0.000 0.482 389 E N 2.171 122.361 120.200 -0.018 0.000 2.105 389 E HA 0.188 4.538 4.350 0.000 0.000 0.285 389 E C -0.517 176.074 176.600 -0.016 0.000 1.055 389 E CA -0.537 55.853 56.400 -0.016 0.000 0.843 389 E CB 0.247 29.941 29.700 -0.011 0.000 1.067 389 E HN 0.451 nan 8.360 nan 0.000 0.398 390 N N 5.713 124.399 118.700 -0.022 0.000 2.406 390 N HA -0.028 4.712 4.740 0.000 0.000 0.274 390 N C 0.211 175.730 175.510 0.016 0.000 1.249 390 N CA 0.082 53.122 53.050 -0.017 0.000 0.951 390 N CB 0.240 38.703 38.487 -0.040 0.000 1.241 390 N HN 0.635 nan 8.380 nan 0.000 0.485 391 I N 1.166 121.756 120.570 0.034 0.000 3.805 391 I HA 0.400 4.570 4.170 0.000 0.000 0.337 391 I C 1.049 177.219 176.117 0.087 0.000 1.539 391 I CA -0.605 60.723 61.300 0.046 0.000 1.176 391 I CB -0.224 37.793 38.000 0.028 0.000 1.248 391 I HN 0.453 nan 8.210 nan 0.000 0.437 392 G N 2.139 111.018 108.800 0.132 0.000 2.574 392 G HA2 -0.403 3.557 3.960 0.000 0.000 0.282 392 G HA3 -0.403 3.557 3.960 0.000 0.000 0.282 392 G C 0.889 175.978 174.900 0.315 0.000 1.257 392 G CA 0.705 45.939 45.100 0.225 0.000 0.956 392 G HN 0.745 nan 8.290 nan 0.000 0.560 393 A N -1.109 121.905 122.820 0.324 0.000 2.019 393 A HA -0.008 4.312 4.320 0.000 0.000 0.219 393 A C 2.462 180.102 177.584 0.094 0.000 1.164 393 A CA 2.302 54.484 52.037 0.242 0.000 0.644 393 A CB -0.381 18.776 19.000 0.262 0.000 0.805 393 A HN 0.590 nan 8.150 nan 0.000 0.449 394 R N -0.279 120.286 120.500 0.109 0.000 2.117 394 R HA -0.176 4.164 4.340 0.000 0.000 0.243 394 R C 2.127 178.476 176.300 0.080 0.000 1.143 394 R CA 1.722 57.878 56.100 0.093 0.000 0.968 394 R CB -0.695 29.615 30.300 0.016 0.000 0.863 394 R HN 0.547 nan 8.270 nan 0.000 0.444 395 R N 1.085 121.584 120.500 -0.001 0.000 2.185 395 R HA -0.102 4.238 4.340 0.000 0.000 0.247 395 R C 2.176 178.401 176.300 -0.124 0.000 1.159 395 R CA 1.266 57.331 56.100 -0.058 0.000 0.988 395 R CB -0.684 29.572 30.300 -0.074 0.000 0.871 395 R HN 0.266 nan 8.270 nan 0.000 0.458 396 L N -1.019 120.071 121.223 -0.223 0.000 2.017 396 L HA -0.210 4.130 4.340 0.000 0.000 0.208 396 L C 2.382 179.162 176.870 -0.151 0.000 1.073 396 L CA 1.599 56.276 54.840 -0.273 0.000 0.745 396 L CB -0.734 41.100 42.059 -0.376 0.000 0.894 396 L HN 0.403 nan 8.230 nan 0.000 0.432 397 H N -0.776 118.249 119.070 -0.076 0.000 2.387 397 H HA -0.150 4.406 4.556 0.000 0.000 0.299 397 H C 2.295 177.622 175.328 -0.003 0.000 1.099 397 H CA 1.813 57.854 56.048 -0.011 0.000 1.315 397 H CB -0.230 29.528 29.762 -0.007 0.000 1.380 397 H HN 0.359 nan 8.280 nan 0.000 0.513 398 T N 0.778 115.389 114.554 0.095 0.000 2.643 398 T HA -0.110 4.240 4.350 0.000 0.000 0.264 398 T C 2.461 177.163 174.700 0.002 0.000 1.045 398 T CA 1.502 63.626 62.100 0.040 0.000 1.155 398 T CB -0.451 68.425 68.868 0.013 0.000 0.863 398 T HN 0.083 nan 8.240 nan 0.000 0.420 399 V N 1.663 121.556 119.914 -0.036 0.000 2.343 399 V HA -0.162 3.958 4.120 0.000 0.000 0.247 399 V C 2.647 178.696 176.094 -0.075 0.000 1.051 399 V CA 1.297 63.562 62.300 -0.058 0.000 1.036 399 V CB -0.606 31.170 31.823 -0.078 0.000 0.654 399 V HN 0.399 nan 8.190 nan 0.000 0.451 400 M N -0.207 119.344 119.600 -0.080 0.000 2.082 400 M HA -0.198 4.282 4.480 0.000 0.000 0.258 400 M C 2.243 178.481 176.300 -0.103 0.000 1.069 400 M CA 1.895 57.135 55.300 -0.099 0.000 1.102 400 M CB -1.177 31.421 32.600 -0.004 0.000 1.336 400 M HN 0.395 nan 8.290 nan 0.000 0.404 401 E N -0.140 120.073 120.200 0.021 0.000 2.150 401 E HA -0.136 4.214 4.350 0.000 0.000 0.193 401 E C 2.044 178.631 176.600 -0.023 0.000 0.985 401 E CA 1.145 57.574 56.400 0.047 0.000 0.814 401 E CB -0.164 29.602 29.700 0.110 0.000 0.752 401 E HN 0.351 nan 8.360 nan 0.000 0.466 402 R N -0.410 120.068 120.500 -0.037 0.000 2.189 402 R HA 0.022 4.362 4.340 0.000 0.000 0.218 402 R C 2.274 178.526 176.300 -0.080 0.000 1.074 402 R CA 0.919 56.993 56.100 -0.043 0.000 0.991 402 R CB -0.091 30.188 30.300 -0.034 0.000 0.883 402 R HN 0.345 nan 8.270 nan 0.000 0.457 403 L N -0.877 120.266 121.223 -0.132 0.000 2.200 403 L HA 0.067 4.407 4.340 0.000 0.000 0.200 403 L C 1.305 178.026 176.870 -0.247 0.000 1.072 403 L CA 0.560 55.277 54.840 -0.205 0.000 0.787 403 L CB 0.021 41.941 42.059 -0.231 0.000 0.957 403 L HN 0.129 nan 8.230 nan 0.000 0.459 404 M N 0.624 120.048 119.600 -0.293 0.000 2.748 404 M HA -0.101 4.379 4.480 0.000 0.000 0.241 404 M C 1.253 177.488 176.300 -0.109 0.000 1.080 404 M CA 0.585 55.700 55.300 -0.308 0.000 1.068 404 M CB -1.663 30.501 32.600 -0.727 0.000 1.536 404 M HN 0.395 nan 8.290 nan 0.000 0.540 405 D N 1.678 122.034 120.400 -0.073 0.000 2.327 405 D HA -0.237 4.403 4.640 0.000 0.000 0.205 405 D C 1.471 177.799 176.300 0.047 0.000 1.036 405 D CA 1.958 55.954 54.000 -0.007 0.000 0.897 405 D CB 0.312 41.099 40.800 -0.020 0.000 1.117 405 D HN 0.177 nan 8.370 nan 0.000 0.471 406 K N 0.517 120.952 120.400 0.058 0.000 2.001 406 K HA -0.102 4.218 4.320 0.000 0.000 0.214 406 K C 2.344 179.035 176.600 0.151 0.000 1.050 406 K CA 1.026 57.380 56.287 0.112 0.000 0.934 406 K CB -0.798 31.774 32.500 0.122 0.000 0.718 406 K HN 0.370 nan 8.250 nan 0.000 0.443 407 I N 0.481 121.126 120.570 0.124 0.000 2.091 407 I HA -0.379 3.791 4.170 0.000 0.000 0.239 407 I C 2.352 178.540 176.117 0.119 0.000 1.061 407 I CA 1.508 62.874 61.300 0.110 0.000 1.317 407 I CB -0.559 37.489 38.000 0.081 0.000 1.031 407 I HN 0.180 nan 8.210 nan 0.000 0.401 408 S N -0.026 115.746 115.700 0.119 0.000 2.421 408 S HA -0.276 4.194 4.470 0.000 0.000 0.239 408 S C 1.784 176.501 174.600 0.195 0.000 1.054 408 S CA 1.917 60.210 58.200 0.156 0.000 1.035 408 S CB -0.397 62.903 63.200 0.166 0.000 0.840 408 S HN 0.407 nan 8.310 nan 0.000 0.475 409 F N 1.624 121.598 119.950 0.040 0.000 2.104 409 F HA 0.095 4.622 4.527 0.000 0.000 0.288 409 F C 2.536 178.353 175.800 0.028 0.000 1.107 409 F CA 1.656 59.676 58.000 0.033 0.000 1.208 409 F CB -0.863 38.154 39.000 0.027 0.000 1.033 409 F HN 0.112 nan 8.300 nan 0.000 0.478 410 S N 0.955 116.696 115.700 0.067 0.000 2.469 410 S HA -0.080 4.390 4.470 0.000 0.000 0.238 410 S C 2.213 176.782 174.600 -0.052 0.000 0.998 410 S CA 0.633 58.806 58.200 -0.046 0.000 0.957 410 S CB -0.870 62.372 63.200 0.070 0.000 0.764 410 S HN 0.505 nan 8.310 nan 0.000 0.514 411 A N 1.708 124.522 122.820 -0.010 0.000 1.958 411 A HA -0.183 4.137 4.320 0.000 0.000 0.221 411 A C 2.308 179.870 177.584 -0.037 0.000 1.178 411 A CA 1.972 54.006 52.037 -0.005 0.000 0.642 411 A CB -1.138 17.879 19.000 0.028 0.000 0.816 411 A HN 0.468 nan 8.150 nan 0.000 0.453 412 S N 0.513 116.165 115.700 -0.080 0.000 2.365 412 S HA -0.164 4.306 4.470 0.000 0.000 0.221 412 S C 0.898 175.452 174.600 -0.075 0.000 1.037 412 S CA 1.442 59.590 58.200 -0.086 0.000 1.060 412 S CB -0.539 62.578 63.200 -0.137 0.000 0.974 412 S HN 0.765 nan 8.310 nan 0.000 0.427 413 D N 0.703 121.045 120.400 -0.096 0.000 2.896 413 D HA 0.145 4.785 4.640 0.000 0.000 0.240 413 D C 0.184 176.455 176.300 -0.049 0.000 1.193 413 D CA 0.026 53.985 54.000 -0.069 0.000 0.983 413 D CB 0.411 41.165 40.800 -0.077 0.000 1.074 413 D HN 0.384 nan 8.370 nan 0.000 0.496 414 M N 0.700 120.277 119.600 -0.038 0.000 3.052 414 M HA -0.012 4.468 4.480 0.000 0.000 0.469 414 M C -0.382 175.905 176.300 -0.021 0.000 1.392 414 M CA -0.418 54.867 55.300 -0.026 0.000 0.804 414 M CB 0.504 33.092 32.600 -0.020 0.000 1.610 414 M HN -0.078 nan 8.290 nan 0.000 0.556 415 N N 1.067 119.754 118.700 -0.023 0.000 2.237 415 N HA -0.023 4.717 4.740 0.000 0.000 0.245 415 N C 1.179 176.680 175.510 -0.016 0.000 1.239 415 N CA 2.735 55.775 53.050 -0.018 0.000 0.842 415 N CB 0.750 39.226 38.487 -0.018 0.000 1.089 415 N HN 0.638 nan 8.380 nan 0.000 0.454 416 G N 2.040 110.832 108.800 -0.014 0.000 2.435 416 G HA2 -0.321 3.639 3.960 0.000 0.000 0.245 416 G HA3 -0.321 3.639 3.960 0.000 0.000 0.245 416 G C 0.285 175.176 174.900 -0.016 0.000 1.073 416 G CA 0.729 45.821 45.100 -0.014 0.000 0.638 416 G HN 0.716 nan 8.290 nan 0.000 0.521 417 Q N 0.697 120.487 119.800 -0.018 0.000 2.651 417 Q HA 0.472 4.812 4.340 0.000 0.000 0.224 417 Q C 0.447 176.433 176.000 -0.024 0.000 1.094 417 Q CA 1.045 56.834 55.803 -0.022 0.000 1.018 417 Q CB 0.387 29.110 28.738 -0.025 0.000 1.292 417 Q HN 0.752 nan 8.270 nan 0.000 0.588 418 T N -2.877 111.659 114.554 -0.030 0.000 3.011 418 T HA 0.487 4.837 4.350 0.000 0.000 0.303 418 T C -0.674 173.998 174.700 -0.048 0.000 0.997 418 T CA -0.893 61.186 62.100 -0.035 0.000 1.007 418 T CB 0.741 69.590 68.868 -0.032 0.000 1.017 418 T HN 0.262 nan 8.240 nan 0.000 0.443 419 V N 3.995 123.877 119.914 -0.054 0.000 2.498 419 V HA 0.471 4.591 4.120 0.000 0.000 0.279 419 V C 0.583 176.629 176.094 -0.080 0.000 1.048 419 V CA -0.861 61.403 62.300 -0.060 0.000 0.967 419 V CB 1.182 32.990 31.823 -0.024 0.000 0.988 419 V HN 1.004 nan 8.190 nan 0.000 0.473 420 N N 4.860 123.519 118.700 -0.069 0.000 2.626 420 N HA 0.348 5.088 4.740 0.000 0.000 0.242 420 N C -0.733 174.774 175.510 -0.004 0.000 1.005 420 N CA -0.447 52.568 53.050 -0.059 0.000 0.905 420 N CB 0.856 39.316 38.487 -0.045 0.000 1.128 420 N HN 0.663 nan 8.380 nan 0.000 0.512 421 I N 3.753 124.316 120.570 -0.012 0.000 2.329 421 I HA 0.015 4.185 4.170 0.000 0.000 0.295 421 I C 0.200 176.389 176.117 0.121 0.000 1.109 421 I CA -0.351 61.033 61.300 0.141 0.000 1.297 421 I CB 0.041 37.991 38.000 -0.084 0.000 1.433 421 I HN 0.512 nan 8.210 nan 0.000 0.509 422 D N 5.211 125.707 120.400 0.160 0.000 2.588 422 D HA 0.432 5.072 4.640 0.000 0.000 0.268 422 D C 0.976 177.353 176.300 0.129 0.000 1.176 422 D CA -0.721 53.348 54.000 0.116 0.000 1.080 422 D CB 0.752 41.597 40.800 0.074 0.000 1.186 422 D HN 0.307 nan 8.370 nan 0.000 0.619 423 A N -0.247 122.628 122.820 0.092 0.000 1.933 423 A HA 0.061 4.381 4.320 0.000 0.000 0.218 423 A C 2.122 179.760 177.584 0.090 0.000 1.175 423 A CA 2.485 54.570 52.037 0.080 0.000 0.628 423 A CB -1.405 17.629 19.000 0.057 0.000 0.814 423 A HN 0.657 nan 8.150 nan 0.000 0.444 424 A N -1.570 121.303 122.820 0.089 0.000 1.933 424 A HA -0.149 4.171 4.320 0.000 0.000 0.218 424 A C 2.132 179.806 177.584 0.151 0.000 1.175 424 A CA 1.480 53.569 52.037 0.087 0.000 0.628 424 A CB -0.779 18.253 19.000 0.054 0.000 0.814 424 A HN 0.742 nan 8.150 nan 0.000 0.444 425 Y N 0.183 120.485 120.300 0.003 0.000 2.109 425 Y HA -0.214 4.336 4.550 0.000 0.000 0.285 425 Y C 2.459 178.362 175.900 0.005 0.000 1.131 425 Y CA 1.458 59.556 58.100 -0.003 0.000 1.121 425 Y CB -0.105 38.347 38.460 -0.015 0.000 0.987 425 Y HN 0.141 nan 8.280 nan 0.000 0.495 426 V N 0.881 120.857 119.914 0.103 0.000 2.252 426 V HA -0.419 3.701 4.120 0.000 0.000 0.249 426 V C 2.729 178.834 176.094 0.018 0.000 1.056 426 V CA 1.985 64.266 62.300 -0.032 0.000 1.022 426 V CB -1.560 30.260 31.823 -0.006 0.000 0.641 426 V HN 0.609 nan 8.190 nan 0.000 0.445 427 A N -0.204 122.648 122.820 0.053 0.000 1.958 427 A HA -0.351 3.969 4.320 0.000 0.000 0.221 427 A C 2.195 179.811 177.584 0.053 0.000 1.178 427 A CA 2.333 54.398 52.037 0.048 0.000 0.642 427 A CB -0.674 18.356 19.000 0.051 0.000 0.816 427 A HN 0.730 nan 8.150 nan 0.000 0.453 428 D N -0.270 120.182 120.400 0.086 0.000 2.106 428 D HA -0.021 4.619 4.640 0.000 0.000 0.203 428 D C 2.110 178.457 176.300 0.079 0.000 0.977 428 D CA 1.359 55.414 54.000 0.092 0.000 0.844 428 D CB -0.272 40.607 40.800 0.132 0.000 1.002 428 D HN 0.299 nan 8.370 nan 0.000 0.461 429 A N 0.935 123.809 122.820 0.090 0.000 2.084 429 A HA -0.102 4.218 4.320 0.000 0.000 0.221 429 A C 2.511 180.085 177.584 -0.017 0.000 1.161 429 A CA 0.862 52.911 52.037 0.019 0.000 0.653 429 A CB -0.691 18.232 19.000 -0.129 0.000 0.802 429 A HN 0.428 nan 8.150 nan 0.000 0.457 430 L N -1.662 119.553 121.223 -0.015 0.000 2.558 430 L HA 0.173 4.513 4.340 0.000 0.000 0.225 430 L C 1.840 178.710 176.870 0.001 0.000 1.128 430 L CA 0.260 55.091 54.840 -0.015 0.000 0.868 430 L CB -0.919 41.132 42.059 -0.015 0.000 1.006 430 L HN 0.631 nan 8.230 nan 0.000 0.454 431 G N 1.298 110.105 108.800 0.011 0.000 2.611 431 G HA2 -0.315 3.645 3.960 0.000 0.000 0.301 431 G HA3 -0.315 3.645 3.960 0.000 0.000 0.301 431 G C -0.079 174.829 174.900 0.014 0.000 1.233 431 G CA 0.018 45.126 45.100 0.014 0.000 0.993 431 G HN 0.420 nan 8.290 nan 0.000 0.553 432 E N -0.933 119.274 120.200 0.012 0.000 2.224 432 E HA 0.547 4.897 4.350 0.000 0.000 0.265 432 E C -1.075 175.532 176.600 0.012 0.000 0.878 432 E CA -0.732 55.676 56.400 0.014 0.000 0.759 432 E CB 2.689 32.397 29.700 0.014 0.000 1.164 432 E HN 0.409 nan 8.360 nan 0.000 0.414 433 V N 3.448 123.371 119.914 0.015 0.000 2.349 433 V HA 0.116 4.236 4.120 0.000 0.000 0.284 433 V C -0.057 176.047 176.094 0.016 0.000 1.014 433 V CA -1.035 61.274 62.300 0.014 0.000 0.826 433 V CB 1.379 33.209 31.823 0.012 0.000 1.009 433 V HN 0.573 nan 8.190 nan 0.000 0.431 434 V N 3.839 123.761 119.914 0.015 0.000 3.023 434 V HA -0.158 3.962 4.120 0.000 0.000 0.274 434 V C 0.952 177.056 176.094 0.017 0.000 1.534 434 V CA 0.744 63.053 62.300 0.016 0.000 1.504 434 V CB -0.512 31.320 31.823 0.015 0.000 0.849 434 V HN 1.152 nan 8.190 nan 0.000 0.493 435 E N 3.330 123.541 120.200 0.018 0.000 3.351 435 E HA 0.286 4.636 4.350 0.000 0.000 0.220 435 E C -0.095 176.518 176.600 0.022 0.000 1.150 435 E CA -0.940 55.471 56.400 0.019 0.000 1.359 435 E CB 0.034 29.747 29.700 0.021 0.000 1.365 435 E HN 0.720 nan 8.360 nan 0.000 0.434 436 N N 2.328 121.043 118.700 0.024 0.000 2.316 436 N HA -0.243 4.497 4.740 0.000 0.000 0.420 436 N C -0.163 175.371 175.510 0.041 0.000 1.093 436 N CA 1.055 54.125 53.050 0.033 0.000 1.841 436 N CB 0.230 38.739 38.487 0.036 0.000 0.762 436 N HN 0.680 nan 8.380 nan 0.000 0.734 437 E N 0.967 121.197 120.200 0.050 0.000 2.542 437 E HA 0.037 4.387 4.350 0.000 0.000 0.224 437 E C -0.052 176.602 176.600 0.090 0.000 1.110 437 E CA -0.312 56.117 56.400 0.049 0.000 1.350 437 E CB 0.066 29.779 29.700 0.022 0.000 1.302 437 E HN 0.334 nan 8.360 nan 0.000 0.435 438 D N 0.513 120.995 120.400 0.136 0.000 2.271 438 D HA -0.156 4.484 4.640 0.000 0.000 0.207 438 D C 0.873 177.315 176.300 0.235 0.000 0.983 438 D CA 0.711 54.867 54.000 0.260 0.000 0.878 438 D CB 0.130 41.025 40.800 0.159 0.000 0.920 438 D HN 0.403 nan 8.370 nan 0.000 0.479 439 L N 0.618 121.906 121.223 0.108 0.000 2.484 439 L HA -0.197 4.143 4.340 0.000 0.000 0.297 439 L C 1.762 178.632 176.870 -0.001 0.000 1.292 439 L CA 0.000 54.872 54.840 0.053 0.000 0.827 439 L CB -0.095 41.980 42.059 0.026 0.000 1.077 439 L HN 0.033 nan 8.230 nan 0.000 0.560 440 S N -0.539 115.147 115.700 -0.023 0.000 4.137 440 S HA -0.369 4.101 4.470 0.000 0.000 0.550 440 S C 1.552 176.049 174.600 -0.170 0.000 1.887 440 S CA 1.118 59.272 58.200 -0.077 0.000 4.230 440 S CB -0.810 62.336 63.200 -0.090 0.000 0.378 440 S HN 0.750 nan 8.310 nan 0.000 0.490 441 R N 0.702 121.011 120.500 -0.318 0.000 2.462 441 R HA -0.252 4.088 4.340 0.000 0.000 0.195 441 R C 1.651 177.584 176.300 -0.611 0.000 0.883 441 R CA 2.920 58.648 56.100 -0.620 0.000 0.499 441 R CB -1.898 27.708 30.300 -1.158 0.000 0.765 441 R HN 0.704 nan 8.270 nan 0.000 0.297 442 F N -0.471 119.480 119.950 0.000 0.000 2.695 442 F HA 0.403 4.930 4.527 0.000 0.000 0.303 442 F C 0.963 176.763 175.800 0.000 0.000 1.091 442 F CA -0.360 57.640 58.000 0.000 0.000 1.300 442 F CB 0.281 39.281 39.000 -0.000 0.000 1.071 442 F HN -0.114 nan 8.300 nan 0.000 0.578 443 I N 1.518 122.147 120.570 0.098 0.000 2.460 443 I HA 0.396 4.566 4.170 0.000 0.000 0.298 443 I C -0.394 175.741 176.117 0.031 0.000 0.989 443 I CA -1.008 60.335 61.300 0.072 0.000 1.173 443 I CB 2.212 40.251 38.000 0.064 0.000 1.338 443 I HN -0.000 nan 8.210 nan 0.000 0.456 444 L N 0.000 121.242 121.223 0.031 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.850 54.840 0.017 0.000 0.813 444 L CB 0.000 42.069 42.059 0.017 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502