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 2d13_1_D DATA FIRST_RESID 4 DATA SEQUENCE LADVAVLYSG GKDSNYALYW ALKSGLRVRY LVSMVSXXXX XXXXXXXXXX DATA SEQUENCE LTSLQARALG IPIIKGFTXX XXXXXVEDLK NVLEGLKVDG IVAGALASRY DATA SEQUENCE QKERIENVAR ELGLKVYTPA WEKDPYQYML EIIKLGFKVV FVAVSAYGLN DATA SEQUENCE ESWLGRELNY KNLEELKKLS EKYGIHIAGE GGEFETFVLD MPFFKAKIVI DATA SEQUENCE DDAEKFWDGL SGKFIIKRAH LEWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.854 176.870 -0.027 0.000 1.165 4 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 4 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 5 A N 0.865 123.674 122.820 -0.018 0.000 2.363 5 A HA 0.626 4.946 4.320 0.001 0.000 0.270 5 A C -0.367 177.212 177.584 -0.009 0.000 1.121 5 A CA 0.028 52.072 52.037 0.011 0.000 0.800 5 A CB 0.261 19.300 19.000 0.066 0.000 1.052 5 A HN 0.279 nan 8.150 nan 0.000 0.493 6 D N 1.018 121.422 120.400 0.006 0.000 2.264 6 D HA 0.448 5.089 4.640 0.001 0.000 0.250 6 D C 0.144 176.463 176.300 0.031 0.000 1.113 6 D CA 0.332 54.329 54.000 -0.004 0.000 0.871 6 D CB 1.575 42.376 40.800 0.001 0.000 1.167 6 D HN 0.551 nan 8.370 nan 0.000 0.447 7 V N -1.314 118.610 119.914 0.016 0.000 3.130 7 V HA 0.943 5.063 4.120 0.001 0.000 0.310 7 V C -0.970 175.166 176.094 0.070 0.000 1.158 7 V CA -1.113 61.225 62.300 0.063 0.000 1.029 7 V CB 1.720 33.582 31.823 0.065 0.000 1.057 7 V HN 0.537 nan 8.190 nan 0.000 0.436 8 A N 1.403 124.289 122.820 0.111 0.000 2.340 8 A HA 0.906 5.227 4.320 0.001 0.000 0.331 8 A C -0.792 176.861 177.584 0.114 0.000 1.140 8 A CA -0.747 51.367 52.037 0.128 0.000 0.801 8 A CB 1.798 20.881 19.000 0.138 0.000 1.234 8 A HN 1.483 nan 8.150 nan 0.000 0.469 9 V N 3.351 123.330 119.914 0.109 0.000 2.407 9 V HA 0.253 4.374 4.120 0.001 0.000 0.291 9 V C -0.188 176.007 176.094 0.168 0.000 1.018 9 V CA -0.343 62.038 62.300 0.135 0.000 0.842 9 V CB 1.331 33.228 31.823 0.125 0.000 0.996 9 V HN 0.771 nan 8.190 nan 0.000 0.426 10 L N 5.661 126.981 121.223 0.161 0.000 2.500 10 L HA 0.250 4.590 4.340 0.001 0.000 0.272 10 L C -0.729 176.282 176.870 0.234 0.000 1.149 10 L CA 0.308 55.241 54.840 0.155 0.000 0.897 10 L CB -0.294 41.829 42.059 0.106 0.000 1.178 10 L HN 0.607 nan 8.230 nan 0.000 0.473 11 Y N 2.342 122.686 120.300 0.072 0.000 2.361 11 Y HA 0.232 4.782 4.550 0.001 0.000 0.337 11 Y C 0.786 176.736 175.900 0.083 0.000 0.965 11 Y CA -0.536 57.615 58.100 0.086 0.000 1.091 11 Y CB 1.953 40.462 38.460 0.081 0.000 1.182 11 Y HN 0.604 nan 8.280 nan 0.000 0.450 12 S N 1.761 117.333 115.700 -0.214 0.000 2.603 12 S HA 0.397 4.868 4.470 0.001 0.000 0.232 12 S C 1.268 175.750 174.600 -0.198 0.000 1.016 12 S CA 0.286 58.418 58.200 -0.114 0.000 0.976 12 S CB 0.589 63.772 63.200 -0.028 0.000 0.921 12 S HN 1.559 nan 8.310 nan 0.000 0.516 13 G N 0.810 109.224 108.800 -0.644 0.000 2.258 13 G HA2 -0.120 3.841 3.960 0.001 0.000 0.233 13 G HA3 -0.120 3.841 3.960 0.001 0.000 0.233 13 G C 0.623 175.306 174.900 -0.363 0.000 1.006 13 G CA -0.110 44.713 45.100 -0.463 0.000 0.620 13 G HN 1.091 nan 8.290 nan 0.000 0.511 14 G N 0.313 108.999 108.800 -0.191 0.000 2.653 14 G HA2 0.484 4.445 3.960 0.001 0.000 0.265 14 G HA3 0.484 4.445 3.960 0.001 0.000 0.265 14 G C 1.088 175.952 174.900 -0.061 0.000 1.237 14 G CA 0.703 45.759 45.100 -0.073 0.000 0.946 14 G HN 0.947 nan 8.290 nan 0.000 0.522 15 K N -0.797 119.604 120.400 0.002 0.000 2.057 15 K HA -0.105 4.216 4.320 0.001 0.000 0.207 15 K C 1.347 178.059 176.600 0.186 0.000 1.049 15 K CA 1.780 58.104 56.287 0.061 0.000 0.931 15 K CB -0.159 32.306 32.500 -0.059 0.000 0.714 15 K HN 0.355 nan 8.250 nan 0.000 0.440 16 D N 1.456 121.970 120.400 0.190 0.000 2.092 16 D HA -0.118 4.522 4.640 0.001 0.000 0.193 16 D C 2.125 178.599 176.300 0.290 0.000 0.994 16 D CA 1.579 55.755 54.000 0.293 0.000 0.828 16 D CB -0.318 40.608 40.800 0.211 0.000 0.963 16 D HN 0.242 nan 8.370 nan 0.000 0.450 17 S N 0.934 116.728 115.700 0.156 0.000 2.359 17 S HA -0.132 4.338 4.470 0.001 0.000 0.224 17 S C 1.693 176.472 174.600 0.298 0.000 1.035 17 S CA 0.807 59.094 58.200 0.144 0.000 1.018 17 S CB -0.247 62.854 63.200 -0.165 0.000 0.876 17 S HN 0.279 nan 8.310 nan 0.000 0.448 18 N N 0.032 118.896 118.700 0.274 0.000 2.309 18 N HA -0.078 4.662 4.740 0.001 0.000 0.182 18 N C 1.500 177.376 175.510 0.609 0.000 1.018 18 N CA 0.860 54.179 53.050 0.448 0.000 0.876 18 N CB -0.235 38.434 38.487 0.303 0.000 0.972 18 N HN 0.478 nan 8.380 nan 0.000 0.434 19 Y N 1.733 122.321 120.300 0.479 0.000 2.263 19 Y HA -0.011 4.539 4.550 0.001 0.000 0.292 19 Y C 2.314 178.513 175.900 0.499 0.000 1.130 19 Y CA 1.120 59.511 58.100 0.484 0.000 1.179 19 Y CB -0.294 38.365 38.460 0.332 0.000 0.998 19 Y HN 0.017 nan 8.280 nan 0.000 0.532 20 A N 0.050 123.111 122.820 0.402 0.000 1.898 20 A HA -0.162 4.159 4.320 0.001 0.000 0.216 20 A C 2.150 179.909 177.584 0.291 0.000 1.181 20 A CA 1.664 53.877 52.037 0.294 0.000 0.620 20 A CB -1.202 17.960 19.000 0.269 0.000 0.819 20 A HN 0.519 nan 8.150 nan 0.000 0.442 21 L N -1.435 119.968 121.223 0.301 0.000 2.017 21 L HA -0.164 4.177 4.340 0.001 0.000 0.208 21 L C 2.310 179.236 176.870 0.093 0.000 1.073 21 L CA 2.544 57.496 54.840 0.186 0.000 0.745 21 L CB -1.034 41.163 42.059 0.229 0.000 0.894 21 L HN 0.525 nan 8.230 nan 0.000 0.432 22 Y N -1.085 119.300 120.300 0.142 0.000 2.081 22 Y HA -0.351 4.200 4.550 0.001 0.000 0.280 22 Y C 2.368 178.294 175.900 0.043 0.000 1.163 22 Y CA 2.304 60.519 58.100 0.191 0.000 1.135 22 Y CB -0.984 37.733 38.460 0.429 0.000 0.970 22 Y HN 0.440 nan 8.280 nan 0.000 0.498 23 W N 0.878 122.110 121.300 -0.113 0.000 2.335 23 W HA -0.253 4.408 4.660 0.001 0.000 0.311 23 W C 2.485 178.838 176.519 -0.277 0.000 1.213 23 W CA 2.942 60.144 57.345 -0.237 0.000 1.274 23 W CB -0.778 28.549 29.460 -0.221 0.000 1.148 23 W HN 0.180 nan 8.180 nan 0.000 0.498 24 A N 0.361 123.115 122.820 -0.111 0.000 1.883 24 A HA -0.213 4.107 4.320 0.001 0.000 0.217 24 A C 2.100 179.332 177.584 -0.587 0.000 1.186 24 A CA 2.023 53.836 52.037 -0.373 0.000 0.624 24 A CB -1.180 17.751 19.000 -0.115 0.000 0.822 24 A HN 0.408 nan 8.150 nan 0.000 0.444 25 L N -1.009 119.837 121.223 -0.628 0.000 2.141 25 L HA -0.162 4.178 4.340 0.001 0.000 0.209 25 L C 2.568 179.019 176.870 -0.699 0.000 1.094 25 L CA 1.696 56.036 54.840 -0.834 0.000 0.763 25 L CB -0.358 40.767 42.059 -1.556 0.000 0.908 25 L HN 0.380 nan 8.230 nan 0.000 0.437 26 K N 0.328 120.326 120.400 -0.670 0.000 2.148 26 K HA -0.080 4.241 4.320 0.001 0.000 0.204 26 K C 1.817 178.141 176.600 -0.460 0.000 1.050 26 K CA 1.348 57.370 56.287 -0.442 0.000 0.942 26 K CB -0.100 32.027 32.500 -0.621 0.000 0.724 26 K HN 0.050 nan 8.250 nan 0.000 0.446 27 S N -0.547 114.738 115.700 -0.692 0.000 2.603 27 S HA 0.174 4.645 4.470 0.001 0.000 0.220 27 S C 1.035 175.383 174.600 -0.421 0.000 0.967 27 S CA 0.490 58.307 58.200 -0.638 0.000 0.920 27 S CB 0.027 62.605 63.200 -1.038 0.000 0.773 27 S HN 0.628 nan 8.310 nan 0.000 0.529 28 G N 1.256 109.839 108.800 -0.362 0.000 2.162 28 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 28 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 28 G C 0.094 174.844 174.900 -0.250 0.000 0.976 28 G CA -0.006 44.943 45.100 -0.252 0.000 0.655 28 G HN 0.468 nan 8.290 nan 0.000 0.533 29 L N -0.142 120.885 121.223 -0.326 0.000 2.473 29 L HA 0.390 4.730 4.340 0.001 0.000 0.268 29 L C 1.304 178.036 176.870 -0.230 0.000 1.215 29 L CA -0.451 54.227 54.840 -0.269 0.000 0.823 29 L CB 0.629 42.486 42.059 -0.337 0.000 1.099 29 L HN 0.243 nan 8.230 nan 0.000 0.483 30 R N 1.410 121.809 120.500 -0.167 0.000 2.229 30 R HA 0.389 4.730 4.340 0.001 0.000 0.332 30 R C -1.354 174.858 176.300 -0.147 0.000 0.989 30 R CA -0.599 55.409 56.100 -0.154 0.000 0.842 30 R CB 1.157 31.387 30.300 -0.117 0.000 1.119 30 R HN 0.402 nan 8.270 nan 0.000 0.456 31 V N 6.991 126.802 119.914 -0.171 0.000 2.372 31 V HA 0.153 4.274 4.120 0.001 0.000 0.261 31 V C 1.171 177.154 176.094 -0.185 0.000 1.055 31 V CA -0.397 61.814 62.300 -0.149 0.000 0.930 31 V CB 0.999 32.725 31.823 -0.161 0.000 1.031 31 V HN 0.750 nan 8.190 nan 0.000 0.479 32 R N 3.082 123.465 120.500 -0.194 0.000 2.127 32 R HA 0.154 4.495 4.340 0.001 0.000 0.217 32 R C -0.401 175.447 176.300 -0.754 0.000 1.074 32 R CA 0.903 56.737 56.100 -0.442 0.000 0.991 32 R CB 0.008 30.085 30.300 -0.371 0.000 0.895 32 R HN 0.629 nan 8.270 nan 0.000 0.450 33 Y N -1.113 119.160 120.300 -0.044 0.000 2.581 33 Y HA 0.427 4.977 4.550 0.001 0.000 0.337 33 Y C -0.469 175.400 175.900 -0.052 0.000 1.108 33 Y CA -0.924 57.149 58.100 -0.045 0.000 1.033 33 Y CB 1.624 40.071 38.460 -0.023 0.000 1.318 33 Y HN -0.297 nan 8.280 nan 0.000 0.459 34 L N 2.961 124.245 121.223 0.103 0.000 2.307 34 L HA 0.739 5.080 4.340 0.001 0.000 0.284 34 L C -0.988 175.939 176.870 0.095 0.000 1.023 34 L CA -1.110 53.745 54.840 0.024 0.000 0.810 34 L CB 1.474 43.431 42.059 -0.171 0.000 1.231 34 L HN 0.325 nan 8.230 nan 0.000 0.423 35 V N 2.066 122.047 119.914 0.112 0.000 2.378 35 V HA 0.312 4.433 4.120 0.001 0.000 0.288 35 V C -0.072 176.074 176.094 0.086 0.000 1.016 35 V CA -0.325 62.017 62.300 0.070 0.000 0.840 35 V CB 1.651 33.500 31.823 0.043 0.000 0.994 35 V HN 0.780 nan 8.190 nan 0.000 0.431 36 S N 6.824 122.553 115.700 0.048 0.000 2.566 36 S HA 0.637 5.107 4.470 0.001 0.000 0.324 36 S C -0.471 174.094 174.600 -0.059 0.000 1.081 36 S CA -0.739 57.486 58.200 0.042 0.000 1.105 36 S CB 0.429 63.683 63.200 0.090 0.000 0.981 36 S HN 0.548 nan 8.310 nan 0.000 0.464 37 M N 4.531 124.102 119.600 -0.049 0.000 2.264 37 M HA 0.514 4.994 4.480 0.001 0.000 0.352 37 M C -0.730 175.530 176.300 -0.068 0.000 1.173 37 M CA -0.611 54.630 55.300 -0.098 0.000 1.075 37 M CB 1.179 33.750 32.600 -0.050 0.000 1.621 37 M HN 0.341 nan 8.290 nan 0.000 0.457 38 V N 2.136 121.988 119.914 -0.102 0.000 2.709 38 V HA 0.477 4.598 4.120 0.001 0.000 0.308 38 V C 0.188 176.309 176.094 0.044 0.000 1.062 38 V CA -0.769 61.523 62.300 -0.013 0.000 0.901 38 V CB 2.256 34.083 31.823 0.005 0.000 1.003 38 V HN 1.045 nan 8.190 nan 0.000 0.425 55 T N -2.605 112.136 114.554 0.313 0.000 2.962 55 T HA -0.065 4.285 4.350 0.001 0.000 0.270 55 T C 1.602 176.437 174.700 0.225 0.000 1.088 55 T CA 1.549 63.866 62.100 0.362 0.000 1.127 55 T CB -0.121 68.954 68.868 0.345 0.000 0.883 55 T HN 0.188 nan 8.240 nan 0.000 0.493 56 S N 1.212 117.003 115.700 0.151 0.000 2.402 56 S HA 0.187 4.657 4.470 0.001 0.000 0.229 56 S C 1.896 176.532 174.600 0.060 0.000 1.021 56 S CA 0.544 58.797 58.200 0.088 0.000 0.974 56 S CB -0.442 62.805 63.200 0.077 0.000 0.800 56 S HN 0.399 nan 8.310 nan 0.000 0.484 57 L N 1.237 122.513 121.223 0.089 0.000 2.027 57 L HA -0.178 4.163 4.340 0.001 0.000 0.206 57 L C 2.709 179.554 176.870 -0.042 0.000 1.074 57 L CA 1.386 56.254 54.840 0.048 0.000 0.745 57 L CB -0.528 41.594 42.059 0.104 0.000 0.898 57 L HN 0.391 nan 8.230 nan 0.000 0.433 58 Q N -0.560 119.252 119.800 0.019 0.000 2.050 58 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 58 Q C 2.371 178.149 176.000 -0.372 0.000 0.980 58 Q CA 1.637 57.303 55.803 -0.229 0.000 0.840 58 Q CB -0.284 28.528 28.738 0.124 0.000 0.898 58 Q HN 0.545 nan 8.270 nan 0.000 0.424 59 A N 1.391 124.104 122.820 -0.179 0.000 1.892 59 A HA -0.264 4.057 4.320 0.001 0.000 0.218 59 A C 2.065 179.553 177.584 -0.159 0.000 1.188 59 A CA 1.713 53.636 52.037 -0.191 0.000 0.631 59 A CB -0.599 18.350 19.000 -0.084 0.000 0.822 59 A HN 0.226 nan 8.150 nan 0.000 0.447 60 R N -0.670 119.768 120.500 -0.103 0.000 2.096 60 R HA -0.096 4.244 4.340 0.001 0.000 0.235 60 R C 2.309 178.558 176.300 -0.085 0.000 1.127 60 R CA 1.294 57.375 56.100 -0.031 0.000 0.968 60 R CB -0.364 29.951 30.300 0.025 0.000 0.861 60 R HN 0.486 nan 8.270 nan 0.000 0.440 61 A N 0.432 123.067 122.820 -0.309 0.000 2.015 61 A HA -0.079 4.241 4.320 0.001 0.000 0.219 61 A C 1.952 179.317 177.584 -0.365 0.000 1.163 61 A CA 0.963 52.710 52.037 -0.484 0.000 0.646 61 A CB -0.173 18.366 19.000 -0.768 0.000 0.806 61 A HN 0.307 nan 8.150 nan 0.000 0.448 62 L N -1.428 119.574 121.223 -0.369 0.000 2.529 62 L HA 0.218 4.558 4.340 0.001 0.000 0.223 62 L C 1.631 178.453 176.870 -0.080 0.000 1.113 62 L CA 0.534 55.250 54.840 -0.207 0.000 0.861 62 L CB -0.055 41.846 42.059 -0.264 0.000 1.012 62 L HN 0.516 nan 8.230 nan 0.000 0.461 63 G N 1.289 110.063 108.800 -0.045 0.000 2.225 63 G HA2 -0.291 3.669 3.960 0.001 0.000 0.267 63 G HA3 -0.291 3.669 3.960 0.001 0.000 0.267 63 G C 0.072 174.937 174.900 -0.058 0.000 1.024 63 G CA 0.235 45.332 45.100 -0.004 0.000 0.784 63 G HN 0.329 nan 8.290 nan 0.000 0.507 64 I N 0.396 120.907 120.570 -0.098 0.000 2.465 64 I HA 0.352 4.522 4.170 0.001 0.000 0.291 64 I C -2.185 173.877 176.117 -0.093 0.000 1.014 64 I CA -2.715 58.509 61.300 -0.127 0.000 1.093 64 I CB 2.368 40.266 38.000 -0.170 0.000 1.267 64 I HN -0.154 nan 8.210 nan 0.000 0.431 65 P HA 0.284 nan 4.420 nan 0.000 0.271 65 P C -0.843 176.501 177.300 0.074 0.000 1.218 65 P CA -0.157 62.963 63.100 0.034 0.000 0.780 65 P CB 1.047 32.814 31.700 0.112 0.000 0.901 66 I N 2.132 122.743 120.570 0.070 0.000 2.530 66 I HA 0.454 4.625 4.170 0.001 0.000 0.297 66 I C -0.992 175.165 176.117 0.067 0.000 1.011 66 I CA -1.267 60.069 61.300 0.060 0.000 1.107 66 I CB 1.157 39.176 38.000 0.032 0.000 1.285 66 I HN 0.159 nan 8.210 nan 0.000 0.436 67 I N 7.023 127.619 120.570 0.044 0.000 2.362 67 I HA 0.351 4.521 4.170 0.001 0.000 0.289 67 I C -0.526 175.559 176.117 -0.053 0.000 0.994 67 I CA -0.778 60.514 61.300 -0.013 0.000 1.158 67 I CB 1.466 39.426 38.000 -0.067 0.000 1.315 67 I HN 0.426 nan 8.210 nan 0.000 0.451 68 K N 4.995 125.339 120.400 -0.094 0.000 2.281 68 K HA 0.504 4.824 4.320 0.001 0.000 0.272 68 K C 0.117 176.386 176.600 -0.552 0.000 1.048 68 K CA -0.330 55.798 56.287 -0.265 0.000 0.898 68 K CB 1.833 34.219 32.500 -0.191 0.000 1.128 68 K HN 0.811 nan 8.250 nan 0.000 0.460 69 G N 2.309 110.760 108.800 -0.581 0.000 2.434 69 G HA2 0.653 4.613 3.960 0.001 0.000 0.330 69 G HA3 0.653 4.613 3.960 0.001 0.000 0.330 69 G C -1.075 173.312 174.900 -0.855 0.000 1.155 69 G CA -0.526 44.245 45.100 -0.548 0.000 0.917 69 G HN 0.366 nan 8.290 nan 0.000 0.493 70 F N -0.497 119.464 119.950 0.017 0.000 2.551 70 F HA 0.739 5.266 4.527 0.001 0.000 0.316 70 F C 0.510 176.320 175.800 0.016 0.000 1.089 70 F CA -0.703 57.308 58.000 0.018 0.000 0.915 70 F CB 2.916 41.924 39.000 0.015 0.000 1.186 70 F HN 0.626 nan 8.300 nan 0.000 0.456 80 E N 1.154 121.351 120.200 -0.006 0.000 2.285 80 E HA -0.102 4.249 4.350 0.001 0.000 0.194 80 E C 1.534 178.134 176.600 0.000 0.000 0.997 80 E CA 1.576 57.973 56.400 -0.005 0.000 0.845 80 E CB -0.012 29.688 29.700 0.001 0.000 0.782 80 E HN 0.669 nan 8.360 nan 0.000 0.491 81 D N -0.119 120.285 120.400 0.008 0.000 2.123 81 D HA -0.128 4.512 4.640 0.001 0.000 0.200 81 D C 1.910 178.209 176.300 -0.002 0.000 0.976 81 D CA 0.579 54.587 54.000 0.013 0.000 0.831 81 D CB -0.131 40.687 40.800 0.030 0.000 0.974 81 D HN 0.209 nan 8.370 nan 0.000 0.469 82 L N 1.840 123.057 121.223 -0.010 0.000 2.012 82 L HA -0.169 4.172 4.340 0.001 0.000 0.210 82 L C 2.155 179.012 176.870 -0.021 0.000 1.073 82 L CA 1.836 56.665 54.840 -0.019 0.000 0.748 82 L CB -0.541 41.506 42.059 -0.020 0.000 0.891 82 L HN -0.153 nan 8.230 nan 0.000 0.431 83 K N -0.652 119.736 120.400 -0.019 0.000 2.009 83 K HA -0.226 4.095 4.320 0.001 0.000 0.210 83 K C 1.955 178.544 176.600 -0.018 0.000 1.049 83 K CA 1.817 58.091 56.287 -0.020 0.000 0.929 83 K CB -0.243 32.245 32.500 -0.020 0.000 0.714 83 K HN 0.447 nan 8.250 nan 0.000 0.440 84 N N 0.451 119.143 118.700 -0.013 0.000 2.364 84 N HA -0.125 4.616 4.740 0.001 0.000 0.183 84 N C 1.699 177.197 175.510 -0.021 0.000 1.022 84 N CA 0.997 54.041 53.050 -0.012 0.000 0.883 84 N CB 0.059 38.546 38.487 -0.001 0.000 0.965 84 N HN 0.074 nan 8.380 nan 0.000 0.438 85 V N 1.205 121.103 119.914 -0.027 0.000 2.407 85 V HA -0.071 4.050 4.120 0.001 0.000 0.245 85 V C 2.284 178.341 176.094 -0.061 0.000 1.041 85 V CA 0.910 63.182 62.300 -0.048 0.000 1.040 85 V CB -0.218 31.573 31.823 -0.054 0.000 0.671 85 V HN 0.204 nan 8.190 nan 0.000 0.455 86 L N -0.144 121.054 121.223 -0.042 0.000 2.240 86 L HA -0.074 4.266 4.340 0.001 0.000 0.211 86 L C 2.462 179.314 176.870 -0.030 0.000 1.106 86 L CA 1.244 56.063 54.840 -0.034 0.000 0.793 86 L CB -0.458 41.592 42.059 -0.016 0.000 0.927 86 L HN 0.406 nan 8.230 nan 0.000 0.446 87 E N 0.787 120.971 120.200 -0.027 0.000 2.204 87 E HA -0.156 4.195 4.350 0.001 0.000 0.194 87 E C 1.891 178.477 176.600 -0.024 0.000 0.989 87 E CA 0.950 57.338 56.400 -0.020 0.000 0.824 87 E CB 0.021 29.710 29.700 -0.017 0.000 0.756 87 E HN 0.440 nan 8.360 nan 0.000 0.477 88 G N 0.520 109.297 108.800 -0.040 0.000 3.181 88 G HA2 0.166 4.127 3.960 0.001 0.000 0.219 88 G HA3 0.166 4.127 3.960 0.001 0.000 0.219 88 G C 0.229 175.092 174.900 -0.060 0.000 1.182 88 G CA -0.273 44.800 45.100 -0.045 0.000 0.791 88 G HN 0.026 nan 8.290 nan 0.000 0.537 89 L N -0.126 121.065 121.223 -0.053 0.000 2.334 89 L HA 0.427 4.768 4.340 0.001 0.000 0.276 89 L C -0.009 176.882 176.870 0.036 0.000 1.014 89 L CA -0.823 53.995 54.840 -0.035 0.000 0.815 89 L CB 2.229 44.251 42.059 -0.062 0.000 1.268 89 L HN -0.121 nan 8.230 nan 0.000 0.428 90 K N 3.153 123.605 120.400 0.088 0.000 2.222 90 K HA 0.334 4.654 4.320 0.001 0.000 0.243 90 K C -0.782 175.875 176.600 0.095 0.000 1.160 90 K CA -0.203 56.132 56.287 0.080 0.000 1.090 90 K CB 0.374 32.919 32.500 0.075 0.000 1.694 90 K HN 0.427 nan 8.250 nan 0.000 0.361 91 V N -2.260 117.703 119.914 0.082 0.000 3.040 91 V HA 0.394 4.515 4.120 0.001 0.000 0.312 91 V C -0.015 176.118 176.094 0.065 0.000 1.115 91 V CA -0.875 61.475 62.300 0.083 0.000 0.998 91 V CB 2.184 34.071 31.823 0.108 0.000 1.042 91 V HN 0.281 nan 8.190 nan 0.000 0.433 92 D N 1.155 121.598 120.400 0.072 0.000 2.379 92 D HA 0.413 5.054 4.640 0.001 0.000 0.208 92 D C 0.665 177.019 176.300 0.090 0.000 1.065 92 D CA 1.355 55.396 54.000 0.069 0.000 0.848 92 D CB 1.488 42.329 40.800 0.069 0.000 0.949 92 D HN 1.044 nan 8.370 nan 0.000 0.509 93 G N 0.781 109.657 108.800 0.126 0.000 2.495 93 G HA2 0.519 4.479 3.960 0.001 0.000 0.294 93 G HA3 0.519 4.479 3.960 0.001 0.000 0.294 93 G C -1.668 173.343 174.900 0.185 0.000 1.397 93 G CA -0.844 44.350 45.100 0.158 0.000 0.790 93 G HN 0.057 nan 8.290 nan 0.000 0.486 94 I N -1.710 118.973 120.570 0.189 0.000 2.582 94 I HA 0.771 4.941 4.170 0.001 0.000 0.292 94 I C -0.901 175.369 176.117 0.256 0.000 1.066 94 I CA -1.336 60.071 61.300 0.177 0.000 1.053 94 I CB 2.098 40.151 38.000 0.088 0.000 1.241 94 I HN 0.248 nan 8.210 nan 0.000 0.421 95 V N 4.363 124.419 119.914 0.235 0.000 2.435 95 V HA 0.764 4.884 4.120 0.001 0.000 0.290 95 V C 0.583 176.771 176.094 0.156 0.000 1.030 95 V CA -0.336 62.106 62.300 0.237 0.000 0.881 95 V CB 1.374 33.328 31.823 0.218 0.000 0.983 95 V HN 0.952 nan 8.190 nan 0.000 0.445 96 A N 3.152 126.042 122.820 0.118 0.000 2.320 96 A HA 0.802 5.122 4.320 0.001 0.000 0.334 96 A C 0.540 178.200 177.584 0.126 0.000 1.147 96 A CA -0.189 51.906 52.037 0.096 0.000 0.820 96 A CB 1.392 20.415 19.000 0.039 0.000 1.218 96 A HN 1.094 nan 8.150 nan 0.000 0.482 97 G N 0.421 109.304 108.800 0.138 0.000 4.190 97 G HA2 0.588 4.548 3.960 0.001 0.000 0.328 97 G HA3 0.588 4.548 3.960 0.001 0.000 0.328 97 G C -0.198 174.791 174.900 0.148 0.000 1.364 97 G CA 0.594 45.794 45.100 0.166 0.000 1.259 97 G HN 1.338 nan 8.290 nan 0.000 0.525 98 A N 1.596 124.515 122.820 0.164 0.000 2.381 98 A HA 0.614 4.935 4.320 0.001 0.000 0.299 98 A C 0.453 178.185 177.584 0.247 0.000 1.049 98 A CA -0.552 51.599 52.037 0.190 0.000 0.715 98 A CB 1.570 20.695 19.000 0.208 0.000 1.222 98 A HN 0.497 nan 8.150 nan 0.000 0.428 99 L N 2.514 123.787 121.223 0.084 0.000 2.095 99 L HA 0.521 4.862 4.340 0.001 0.000 0.204 99 L C 0.890 177.527 176.870 -0.388 0.000 1.080 99 L CA 2.295 57.063 54.840 -0.119 0.000 0.759 99 L CB -0.019 41.947 42.059 -0.155 0.000 0.914 99 L HN 1.147 nan 8.230 nan 0.000 0.439 100 A N -1.445 121.200 122.820 -0.292 0.000 2.513 100 A HA 0.631 4.952 4.320 0.001 0.000 0.285 100 A C -0.592 176.958 177.584 -0.056 0.000 1.047 100 A CA 0.139 51.847 52.037 -0.548 0.000 0.864 100 A CB 0.615 19.319 19.000 -0.494 0.000 1.373 100 A HN 0.046 nan 8.150 nan 0.000 0.403 101 S N 1.424 117.325 115.700 0.335 0.000 2.240 101 S HA 0.275 4.745 4.470 0.001 0.000 0.281 101 S C 0.584 175.453 174.600 0.449 0.000 0.842 101 S CA -0.407 58.000 58.200 0.344 0.000 0.942 101 S CB 0.424 63.775 63.200 0.251 0.000 1.241 101 S HN 0.751 nan 8.310 nan 0.000 0.407 102 R N 2.084 122.797 120.500 0.355 0.000 2.096 102 R HA -0.060 4.281 4.340 0.001 0.000 0.240 102 R C 1.741 178.124 176.300 0.137 0.000 1.139 102 R CA 2.511 58.748 56.100 0.229 0.000 0.952 102 R CB -0.844 29.562 30.300 0.176 0.000 0.854 102 R HN 0.787 nan 8.270 nan 0.000 0.436 103 Y N 1.521 121.853 120.300 0.053 0.000 1.979 103 Y HA -0.411 4.140 4.550 0.001 0.000 0.262 103 Y C 2.150 178.053 175.900 0.005 0.000 1.142 103 Y CA 2.311 60.424 58.100 0.022 0.000 1.096 103 Y CB -0.649 37.827 38.460 0.026 0.000 0.958 103 Y HN 0.175 nan 8.280 nan 0.000 0.484 104 Q N 0.124 119.995 119.800 0.118 0.000 1.967 104 Q HA -0.342 3.999 4.340 0.001 0.000 0.210 104 Q C 2.346 178.278 176.000 -0.114 0.000 1.005 104 Q CA 2.377 58.175 55.803 -0.008 0.000 0.862 104 Q CB -0.509 28.305 28.738 0.126 0.000 0.939 104 Q HN 0.479 nan 8.270 nan 0.000 0.417 105 K N 0.849 121.186 120.400 -0.105 0.000 2.059 105 K HA -0.298 4.022 4.320 0.001 0.000 0.212 105 K C 2.066 178.511 176.600 -0.257 0.000 1.050 105 K CA 1.968 58.090 56.287 -0.276 0.000 0.927 105 K CB -0.125 31.994 32.500 -0.636 0.000 0.714 105 K HN 0.254 nan 8.250 nan 0.000 0.447 106 E N 0.261 120.334 120.200 -0.211 0.000 2.033 106 E HA -0.252 4.099 4.350 0.001 0.000 0.199 106 E C 2.123 178.609 176.600 -0.190 0.000 1.011 106 E CA 1.567 57.858 56.400 -0.183 0.000 0.815 106 E CB -0.001 29.620 29.700 -0.131 0.000 0.755 106 E HN 0.293 nan 8.360 nan 0.000 0.451 107 R N 0.025 120.378 120.500 -0.246 0.000 2.105 107 R HA -0.131 4.210 4.340 0.001 0.000 0.239 107 R C 2.516 178.717 176.300 -0.165 0.000 1.135 107 R CA 1.514 57.475 56.100 -0.231 0.000 0.967 107 R CB -0.300 29.794 30.300 -0.343 0.000 0.861 107 R HN 0.357 nan 8.270 nan 0.000 0.442 108 I N 0.606 121.081 120.570 -0.157 0.000 2.202 108 I HA -0.240 3.931 4.170 0.001 0.000 0.242 108 I C 2.044 178.093 176.117 -0.114 0.000 1.091 108 I CA 1.406 62.636 61.300 -0.116 0.000 1.368 108 I CB -0.298 37.642 38.000 -0.100 0.000 1.058 108 I HN 0.210 nan 8.210 nan 0.000 0.410 109 E N 0.875 120.989 120.200 -0.143 0.000 2.160 109 E HA -0.212 4.138 4.350 0.001 0.000 0.195 109 E C 1.831 178.363 176.600 -0.112 0.000 0.991 109 E CA 1.303 57.620 56.400 -0.139 0.000 0.810 109 E CB -0.237 29.359 29.700 -0.173 0.000 0.742 109 E HN 0.592 nan 8.360 nan 0.000 0.466 110 N N 0.159 118.792 118.700 -0.111 0.000 2.142 110 N HA -0.125 4.615 4.740 0.001 0.000 0.186 110 N C 1.904 177.369 175.510 -0.075 0.000 1.023 110 N CA 0.839 53.835 53.050 -0.090 0.000 0.852 110 N CB 0.081 38.513 38.487 -0.093 0.000 0.998 110 N HN -0.045 nan 8.380 nan 0.000 0.424 111 V N 1.529 121.397 119.914 -0.077 0.000 2.490 111 V HA -0.184 3.937 4.120 0.001 0.000 0.250 111 V C 2.340 178.403 176.094 -0.051 0.000 1.061 111 V CA 1.745 64.010 62.300 -0.060 0.000 1.064 111 V CB -0.682 31.106 31.823 -0.058 0.000 0.670 111 V HN 0.337 nan 8.190 nan 0.000 0.461 112 A N -0.094 122.691 122.820 -0.059 0.000 1.968 112 A HA -0.189 4.132 4.320 0.001 0.000 0.217 112 A C 2.410 179.963 177.584 -0.051 0.000 1.169 112 A CA 1.640 53.645 52.037 -0.052 0.000 0.638 112 A CB -0.495 18.465 19.000 -0.066 0.000 0.812 112 A HN 0.477 nan 8.150 nan 0.000 0.446 113 R N 0.206 120.671 120.500 -0.058 0.000 2.073 113 R HA -0.165 4.175 4.340 0.001 0.000 0.234 113 R C 1.803 178.080 176.300 -0.039 0.000 1.134 113 R CA 1.848 57.916 56.100 -0.052 0.000 0.952 113 R CB -0.370 29.896 30.300 -0.055 0.000 0.850 113 R HN 0.637 nan 8.270 nan 0.000 0.433 114 E N 0.126 120.303 120.200 -0.038 0.000 2.267 114 E HA -0.173 4.178 4.350 0.001 0.000 0.197 114 E C 1.499 178.084 176.600 -0.024 0.000 0.998 114 E CA 1.018 57.400 56.400 -0.030 0.000 0.830 114 E CB 0.051 29.733 29.700 -0.030 0.000 0.751 114 E HN 0.426 nan 8.360 nan 0.000 0.491 115 L N -1.036 120.172 121.223 -0.025 0.000 2.766 115 L HA 0.262 4.602 4.340 0.001 0.000 0.242 115 L C 1.048 177.909 176.870 -0.015 0.000 1.136 115 L CA 0.030 54.859 54.840 -0.018 0.000 0.933 115 L CB 0.616 42.666 42.059 -0.015 0.000 1.241 115 L HN 0.153 nan 8.230 nan 0.000 0.522 116 G N 1.468 110.256 108.800 -0.021 0.000 2.221 116 G HA2 -0.264 3.697 3.960 0.001 0.000 0.265 116 G HA3 -0.264 3.697 3.960 0.001 0.000 0.265 116 G C -0.119 174.771 174.900 -0.017 0.000 1.041 116 G CA 0.118 45.206 45.100 -0.019 0.000 0.807 116 G HN 0.246 nan 8.290 nan 0.000 0.502 117 L N -0.888 120.321 121.223 -0.023 0.000 2.334 117 L HA 0.571 4.912 4.340 0.001 0.000 0.273 117 L C 0.883 177.722 176.870 -0.053 0.000 1.013 117 L CA -1.158 53.672 54.840 -0.017 0.000 0.816 117 L CB 1.509 43.569 42.059 0.001 0.000 1.278 117 L HN -0.014 nan 8.230 nan 0.000 0.431 118 K N 0.836 121.195 120.400 -0.068 0.000 2.120 118 K HA 0.567 4.887 4.320 0.001 0.000 0.245 118 K C -0.988 175.469 176.600 -0.239 0.000 1.024 118 K CA -0.531 55.644 56.287 -0.187 0.000 0.906 118 K CB 1.524 33.866 32.500 -0.264 0.000 1.051 118 K HN 0.249 nan 8.250 nan 0.000 0.491 119 V N 2.025 121.714 119.914 -0.375 0.000 2.638 119 V HA 0.317 4.437 4.120 0.001 0.000 0.306 119 V C -1.405 174.428 176.094 -0.435 0.000 1.052 119 V CA -0.987 61.141 62.300 -0.287 0.000 0.885 119 V CB 1.048 32.755 31.823 -0.193 0.000 0.999 119 V HN 0.577 nan 8.190 nan 0.000 0.424 120 Y N 1.644 121.920 120.300 -0.041 0.000 2.393 120 Y HA 0.626 5.176 4.550 0.001 0.000 0.341 120 Y C 0.693 176.506 175.900 -0.145 0.000 0.988 120 Y CA -0.791 57.256 58.100 -0.088 0.000 1.078 120 Y CB 2.419 40.887 38.460 0.014 0.000 1.203 120 Y HN 0.667 nan 8.280 nan 0.000 0.453 121 T N -0.351 114.151 114.554 -0.087 0.000 3.658 121 T HA 0.193 4.544 4.350 0.001 0.000 0.245 121 T C -2.226 172.413 174.700 -0.101 0.000 1.292 121 T CA -1.568 60.484 62.100 -0.081 0.000 1.598 121 T CB 0.676 69.451 68.868 -0.156 0.000 0.861 121 T HN 0.373 nan 8.240 nan 0.000 0.663 122 P HA -0.075 nan 4.420 nan 0.000 0.216 122 P C 1.243 178.525 177.300 -0.031 0.000 1.153 122 P CA 1.050 63.893 63.100 -0.429 0.000 0.858 122 P CB -0.081 31.056 31.700 -0.939 0.000 0.789 123 A N -1.104 121.775 122.820 0.099 0.000 2.346 123 A HA 0.024 4.345 4.320 0.001 0.000 0.242 123 A C 0.439 178.011 177.584 -0.021 0.000 1.323 123 A CA -0.582 51.483 52.037 0.047 0.000 0.940 123 A CB -1.509 17.593 19.000 0.171 0.000 0.943 123 A HN 0.353 nan 8.150 nan 0.000 0.501 124 W N 0.638 121.837 121.300 -0.167 0.000 2.551 124 W HA 0.312 4.973 4.660 0.001 0.000 0.330 124 W C -0.551 175.884 176.519 -0.140 0.000 1.063 124 W CA -0.422 56.838 57.345 -0.142 0.000 1.222 124 W CB 0.463 29.861 29.460 -0.103 0.000 1.349 124 W HN 0.568 nan 8.180 nan 0.000 0.536 125 E N 2.490 122.099 120.200 -0.985 0.000 2.165 125 E HA -0.279 4.072 4.350 0.001 0.000 0.203 125 E C -0.278 176.120 176.600 -0.338 0.000 1.335 125 E CA 0.932 56.888 56.400 -0.740 0.000 0.708 125 E CB -0.954 28.291 29.700 -0.759 0.000 1.105 125 E HN 0.409 nan 8.360 nan 0.000 0.346 126 K N -0.092 120.125 120.400 -0.306 0.000 2.295 126 K HA 0.460 4.781 4.320 0.001 0.000 0.239 126 K C -0.394 176.123 176.600 -0.139 0.000 0.991 126 K CA -0.991 55.179 56.287 -0.194 0.000 0.845 126 K CB 1.382 33.756 32.500 -0.210 0.000 1.197 126 K HN -0.130 nan 8.250 nan 0.000 0.441 127 D N 1.863 122.231 120.400 -0.054 0.000 2.472 127 D HA 0.031 4.671 4.640 0.001 0.000 0.248 127 D C -1.689 174.644 176.300 0.056 0.000 1.174 127 D CA -1.360 52.641 54.000 0.002 0.000 0.883 127 D CB 0.981 41.803 40.800 0.036 0.000 1.149 127 D HN 0.263 nan 8.370 nan 0.000 0.488 128 P HA -0.228 nan 4.420 nan 0.000 0.214 128 P C 0.868 178.238 177.300 0.118 0.000 1.169 128 P CA 1.230 64.374 63.100 0.074 0.000 0.908 128 P CB -0.098 31.506 31.700 -0.159 0.000 0.791 129 Y N 0.220 120.508 120.300 -0.019 0.000 2.163 129 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 129 Y C 2.387 178.289 175.900 0.004 0.000 1.136 129 Y CA 1.633 59.727 58.100 -0.009 0.000 1.147 129 Y CB -0.842 37.609 38.460 -0.014 0.000 0.987 129 Y HN -0.095 nan 8.280 nan 0.000 0.509 130 Q N -0.851 118.989 119.800 0.066 0.000 2.084 130 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 130 Q C 2.160 178.128 176.000 -0.053 0.000 0.978 130 Q CA 1.902 57.694 55.803 -0.018 0.000 0.844 130 Q CB -1.190 27.589 28.738 0.069 0.000 0.898 130 Q HN 0.678 nan 8.270 nan 0.000 0.426 131 Y N 1.073 121.276 120.300 -0.162 0.000 2.128 131 Y HA -0.206 4.344 4.550 0.001 0.000 0.284 131 Y C 2.073 177.795 175.900 -0.297 0.000 1.154 131 Y CA 1.414 59.362 58.100 -0.253 0.000 1.149 131 Y CB -0.287 38.033 38.460 -0.233 0.000 0.976 131 Y HN -0.002 nan 8.280 nan 0.000 0.505 132 M N -0.301 119.091 119.600 -0.346 0.000 2.159 132 M HA -0.196 4.284 4.480 0.001 0.000 0.263 132 M C 2.417 178.457 176.300 -0.433 0.000 1.063 132 M CA 1.387 56.417 55.300 -0.449 0.000 1.110 132 M CB -1.390 31.064 32.600 -0.243 0.000 1.374 132 M HN 0.481 nan 8.290 nan 0.000 0.411 133 L N 0.044 121.020 121.223 -0.411 0.000 2.141 133 L HA -0.207 4.133 4.340 0.001 0.000 0.209 133 L C 2.448 179.168 176.870 -0.249 0.000 1.094 133 L CA 1.441 56.072 54.840 -0.348 0.000 0.763 133 L CB -0.254 41.575 42.059 -0.383 0.000 0.908 133 L HN 0.374 nan 8.230 nan 0.000 0.437 134 E N 0.247 120.303 120.200 -0.240 0.000 2.107 134 E HA -0.228 4.122 4.350 0.001 0.000 0.191 134 E C 2.204 178.617 176.600 -0.312 0.000 0.982 134 E CA 1.170 57.463 56.400 -0.179 0.000 0.809 134 E CB -0.117 29.532 29.700 -0.085 0.000 0.756 134 E HN 0.607 nan 8.360 nan 0.000 0.459 135 I N 0.952 121.208 120.570 -0.523 0.000 2.226 135 I HA -0.278 3.892 4.170 0.001 0.000 0.245 135 I C 2.311 178.129 176.117 -0.499 0.000 1.100 135 I CA 0.954 61.798 61.300 -0.760 0.000 1.374 135 I CB -0.132 37.351 38.000 -0.862 0.000 1.057 135 I HN 0.211 nan 8.210 nan 0.000 0.413 136 I N 0.586 120.908 120.570 -0.413 0.000 2.163 136 I HA -0.308 3.863 4.170 0.001 0.000 0.240 136 I C 2.647 178.604 176.117 -0.266 0.000 1.081 136 I CA 1.324 62.387 61.300 -0.395 0.000 1.353 136 I CB -0.503 37.112 38.000 -0.642 0.000 1.054 136 I HN 0.195 nan 8.210 nan 0.000 0.407 137 K N 1.797 122.085 120.400 -0.186 0.000 2.034 137 K HA -0.230 4.091 4.320 0.001 0.000 0.214 137 K C 2.127 178.711 176.600 -0.028 0.000 1.051 137 K CA 1.828 58.097 56.287 -0.031 0.000 0.931 137 K CB -0.344 32.158 32.500 0.003 0.000 0.715 137 K HN 0.279 nan 8.250 nan 0.000 0.446 138 L N -0.542 120.640 121.223 -0.068 0.000 2.265 138 L HA -0.084 4.256 4.340 0.001 0.000 0.215 138 L C 1.513 178.415 176.870 0.053 0.000 1.117 138 L CA 1.117 55.947 54.840 -0.017 0.000 0.782 138 L CB -0.323 41.670 42.059 -0.111 0.000 0.914 138 L HN 0.799 nan 8.230 nan 0.000 0.441 139 G N -1.744 107.084 108.800 0.046 0.000 2.168 139 G HA2 -0.238 3.722 3.960 0.001 0.000 0.197 139 G HA3 -0.238 3.722 3.960 0.001 0.000 0.197 139 G C 0.082 175.004 174.900 0.037 0.000 0.997 139 G CA -0.690 44.420 45.100 0.017 0.000 0.658 139 G HN 0.050 nan 8.290 nan 0.000 0.513 140 F N 1.491 121.296 119.950 -0.243 0.000 2.572 140 F HA 0.408 4.935 4.527 0.001 0.000 0.370 140 F C 1.166 176.819 175.800 -0.245 0.000 1.103 140 F CA -0.207 57.632 58.000 -0.268 0.000 1.286 140 F CB 0.784 39.623 39.000 -0.268 0.000 1.105 140 F HN -0.191 nan 8.300 nan 0.000 0.583 141 K N 3.856 124.186 120.400 -0.115 0.000 2.296 141 K HA 0.398 4.718 4.320 0.001 0.000 0.257 141 K C -1.044 175.493 176.600 -0.105 0.000 1.088 141 K CA -0.263 55.958 56.287 -0.110 0.000 0.980 141 K CB 1.096 33.525 32.500 -0.118 0.000 1.430 141 K HN 0.288 nan 8.250 nan 0.000 0.441 142 V N 2.793 122.642 119.914 -0.109 0.000 2.483 142 V HA 0.456 4.576 4.120 0.001 0.000 0.295 142 V C 0.120 176.108 176.094 -0.176 0.000 1.035 142 V CA -0.993 61.218 62.300 -0.148 0.000 0.896 142 V CB 2.033 33.725 31.823 -0.217 0.000 0.986 142 V HN 0.251 nan 8.190 nan 0.000 0.447 143 V N 3.850 123.691 119.914 -0.122 0.000 2.680 143 V HA 0.504 4.625 4.120 0.001 0.000 0.309 143 V C -0.684 175.332 176.094 -0.131 0.000 1.052 143 V CA -0.682 61.567 62.300 -0.085 0.000 0.908 143 V CB 2.026 33.882 31.823 0.055 0.000 1.001 143 V HN 0.675 nan 8.190 nan 0.000 0.431 144 F N 3.323 123.262 119.950 -0.018 0.000 2.445 144 F HA 0.305 4.833 4.527 0.001 0.000 0.359 144 F C 1.029 176.893 175.800 0.106 0.000 1.101 144 F CA -0.078 57.940 58.000 0.031 0.000 1.177 144 F CB 1.259 40.256 39.000 -0.004 0.000 1.110 144 F HN 0.383 nan 8.300 nan 0.000 0.522 145 V N 0.631 120.748 119.914 0.338 0.000 3.528 145 V HA 0.735 4.855 4.120 0.001 0.000 0.294 145 V C 0.343 176.650 176.094 0.355 0.000 1.404 145 V CA 0.246 62.776 62.300 0.384 0.000 1.065 145 V CB -0.427 31.599 31.823 0.338 0.000 0.904 145 V HN 0.713 nan 8.190 nan 0.000 0.435 146 A N 0.510 123.548 122.820 0.364 0.000 2.577 146 A HA 0.812 5.133 4.320 0.001 0.000 0.297 146 A C -0.983 176.827 177.584 0.375 0.000 1.060 146 A CA 0.024 52.265 52.037 0.339 0.000 0.697 146 A CB 1.947 21.112 19.000 0.275 0.000 1.281 146 A HN 1.479 nan 8.150 nan 0.000 0.402 147 V N -1.225 118.896 119.914 0.345 0.000 2.808 147 V HA 0.956 5.077 4.120 0.001 0.000 0.308 147 V C -0.409 175.865 176.094 0.300 0.000 1.099 147 V CA 0.026 62.516 62.300 0.317 0.000 0.920 147 V CB 1.629 33.603 31.823 0.251 0.000 1.014 147 V HN 1.706 nan 8.190 nan 0.000 0.425 148 S N 2.631 118.463 115.700 0.221 0.000 2.680 148 S HA 0.815 5.285 4.470 0.001 0.000 0.140 148 S C -0.588 174.079 174.600 0.112 0.000 1.357 148 S CA 0.473 58.772 58.200 0.166 0.000 1.201 148 S CB -0.087 63.187 63.200 0.124 0.000 1.547 148 S HN 2.469 nan 8.310 nan 0.000 0.411 149 A N 2.348 125.240 122.820 0.120 0.000 2.573 149 A HA 0.493 4.814 4.320 0.001 0.000 0.299 149 A C -1.394 176.239 177.584 0.081 0.000 1.060 149 A CA -0.688 51.398 52.037 0.081 0.000 0.736 149 A CB 0.436 19.462 19.000 0.044 0.000 1.280 149 A HN 0.833 nan 8.150 nan 0.000 0.401 150 Y N 1.902 122.149 120.300 -0.088 0.000 2.805 150 Y HA 0.347 4.898 4.550 0.001 0.000 0.331 150 Y C 1.384 177.015 175.900 -0.449 0.000 1.241 150 Y CA 1.724 59.703 58.100 -0.202 0.000 1.546 150 Y CB 0.307 38.658 38.460 -0.181 0.000 1.248 150 Y HN 2.140 nan 8.280 nan 0.000 0.559 151 G N 4.233 112.579 108.800 -0.756 0.000 2.339 151 G HA2 -0.195 3.766 3.960 0.001 0.000 0.209 151 G HA3 -0.195 3.766 3.960 0.001 0.000 0.209 151 G C -0.393 174.309 174.900 -0.331 0.000 1.015 151 G CA -0.068 44.455 45.100 -0.961 0.000 0.635 151 G HN 0.647 nan 8.290 nan 0.000 0.499 152 L N 2.908 124.003 121.223 -0.214 0.000 2.262 152 L HA 0.462 4.802 4.340 0.001 0.000 0.288 152 L C 0.303 177.175 176.870 0.002 0.000 1.035 152 L CA -0.925 53.789 54.840 -0.210 0.000 0.820 152 L CB 0.982 42.871 42.059 -0.284 0.000 1.204 152 L HN 0.537 nan 8.230 nan 0.000 0.424 153 N N 1.078 119.768 118.700 -0.016 0.000 2.604 153 N HA 0.088 4.828 4.740 0.001 0.000 0.297 153 N C 0.652 175.687 175.510 -0.792 0.000 1.266 153 N CA -0.852 52.016 53.050 -0.303 0.000 0.961 153 N CB 0.400 38.811 38.487 -0.127 0.000 1.166 153 N HN 0.464 nan 8.380 nan 0.000 0.601 154 E N -0.545 118.719 120.200 -1.560 0.000 2.171 154 E HA -0.265 4.086 4.350 0.001 0.000 0.197 154 E C 1.123 177.411 176.600 -0.521 0.000 0.997 154 E CA 1.790 57.414 56.400 -1.293 0.000 0.810 154 E CB -0.189 28.709 29.700 -1.337 0.000 0.738 154 E HN 0.672 nan 8.360 nan 0.000 0.467 155 S N -0.699 114.770 115.700 -0.385 0.000 2.440 155 S HA -0.172 4.298 4.470 0.001 0.000 0.238 155 S C 1.415 175.794 174.600 -0.368 0.000 1.010 155 S CA 0.923 58.932 58.200 -0.318 0.000 0.972 155 S CB -0.685 62.331 63.200 -0.305 0.000 0.774 155 S HN 0.466 nan 8.310 nan 0.000 0.501 156 W N 1.610 122.700 121.300 -0.349 0.000 2.584 156 W HA 0.403 5.064 4.660 0.000 0.000 0.264 156 W C 0.426 176.774 176.519 -0.285 0.000 1.264 156 W CA -0.548 56.571 57.345 -0.376 0.000 1.306 156 W CB -0.324 28.860 29.460 -0.459 0.000 1.110 156 W HN 0.173 nan 8.180 nan 0.000 0.606 157 L N 1.396 122.594 121.223 -0.042 0.000 2.534 157 L HA 0.178 4.518 4.340 0.001 0.000 0.271 157 L C 1.568 178.225 176.870 -0.356 0.000 1.178 157 L CA 1.088 55.911 54.840 -0.028 0.000 0.907 157 L CB -0.315 41.802 42.059 0.097 0.000 1.164 157 L HN 0.382 nan 8.230 nan 0.000 0.482 158 G N 2.523 110.897 108.800 -0.711 0.000 2.176 158 G HA2 -0.304 3.656 3.960 0.001 0.000 0.253 158 G HA3 -0.304 3.656 3.960 0.001 0.000 0.253 158 G C 0.514 175.063 174.900 -0.584 0.000 0.979 158 G CA 0.030 44.221 45.100 -1.515 0.000 0.641 158 G HN 0.576 nan 8.290 nan 0.000 0.530 159 R N 1.128 121.468 120.500 -0.266 0.000 2.643 159 R HA 0.452 4.793 4.340 0.001 0.000 0.270 159 R C 0.491 176.819 176.300 0.048 0.000 1.061 159 R CA 0.134 56.145 56.100 -0.149 0.000 1.107 159 R CB 0.337 30.477 30.300 -0.266 0.000 0.999 159 R HN 0.448 nan 8.270 nan 0.000 0.460 160 E N 3.359 123.546 120.200 -0.021 0.000 2.216 160 E HA 0.108 4.458 4.350 0.001 0.000 0.279 160 E C -1.083 175.539 176.600 0.037 0.000 0.997 160 E CA -0.856 55.537 56.400 -0.011 0.000 0.817 160 E CB 0.989 30.655 29.700 -0.056 0.000 1.096 160 E HN 0.342 nan 8.360 nan 0.000 0.393 161 L N 5.662 126.878 121.223 -0.011 0.000 2.456 161 L HA 0.172 4.512 4.340 0.001 0.000 0.277 161 L C -1.083 175.722 176.870 -0.109 0.000 1.124 161 L CA 0.395 55.233 54.840 -0.004 0.000 0.880 161 L CB -0.456 41.492 42.059 -0.184 0.000 1.192 161 L HN 0.579 nan 8.230 nan 0.000 0.463 162 N N 1.952 120.597 118.700 -0.091 0.000 2.697 162 N HA 0.263 5.003 4.740 0.001 0.000 0.272 162 N C 0.325 175.750 175.510 -0.141 0.000 1.381 162 N CA -0.733 52.207 53.050 -0.184 0.000 0.797 162 N CB 0.208 38.640 38.487 -0.092 0.000 1.523 162 N HN 0.238 nan 8.380 nan 0.000 0.518 163 Y N -0.227 120.053 120.300 -0.034 0.000 2.114 163 Y HA -0.172 4.378 4.550 0.001 0.000 0.282 163 Y C 2.373 178.274 175.900 0.002 0.000 1.165 163 Y CA 1.896 59.982 58.100 -0.024 0.000 1.148 163 Y CB -0.313 38.132 38.460 -0.024 0.000 0.972 163 Y HN 0.662 nan 8.280 nan 0.000 0.504 164 K N 0.681 121.166 120.400 0.143 0.000 1.985 164 K HA -0.231 4.090 4.320 0.001 0.000 0.210 164 K C 1.569 178.189 176.600 0.033 0.000 1.047 164 K CA 1.941 58.267 56.287 0.066 0.000 0.932 164 K CB -0.310 32.197 32.500 0.013 0.000 0.716 164 K HN 0.528 nan 8.250 nan 0.000 0.439 165 N N 0.780 119.469 118.700 -0.019 0.000 2.512 165 N HA -0.140 4.600 4.740 0.001 0.000 0.183 165 N C 1.581 177.197 175.510 0.178 0.000 1.073 165 N CA 0.567 53.591 53.050 -0.043 0.000 0.911 165 N CB -0.167 38.114 38.487 -0.345 0.000 0.964 165 N HN 0.180 nan 8.380 nan 0.000 0.447 166 L N 0.350 121.663 121.223 0.149 0.000 2.072 166 L HA 0.029 4.369 4.340 0.001 0.000 0.205 166 L C 1.909 178.912 176.870 0.221 0.000 1.079 166 L CA 1.718 56.664 54.840 0.178 0.000 0.752 166 L CB -0.509 41.596 42.059 0.076 0.000 0.906 166 L HN -0.016 nan 8.230 nan 0.000 0.436 167 E N 0.283 120.605 120.200 0.202 0.000 2.051 167 E HA -0.242 4.108 4.350 0.001 0.000 0.192 167 E C 2.127 178.816 176.600 0.148 0.000 0.991 167 E CA 1.508 58.020 56.400 0.187 0.000 0.799 167 E CB -0.273 29.509 29.700 0.137 0.000 0.748 167 E HN 0.641 nan 8.360 nan 0.000 0.449 168 E N 0.608 120.900 120.200 0.155 0.000 2.097 168 E HA -0.178 4.173 4.350 0.001 0.000 0.196 168 E C 2.320 179.055 176.600 0.225 0.000 1.000 168 E CA 0.625 57.136 56.400 0.184 0.000 0.804 168 E CB -0.180 29.643 29.700 0.205 0.000 0.740 168 E HN 0.182 nan 8.360 nan 0.000 0.454 169 L N 0.912 122.292 121.223 0.262 0.000 2.012 169 L HA -0.262 4.078 4.340 0.001 0.000 0.210 169 L C 2.670 179.587 176.870 0.078 0.000 1.073 169 L CA 1.470 56.374 54.840 0.106 0.000 0.748 169 L CB -0.256 41.874 42.059 0.120 0.000 0.891 169 L HN 0.089 nan 8.230 nan 0.000 0.431 170 K N -0.284 120.185 120.400 0.115 0.000 2.032 170 K HA -0.223 4.098 4.320 0.001 0.000 0.209 170 K C 2.189 178.793 176.600 0.006 0.000 1.048 170 K CA 1.322 57.644 56.287 0.058 0.000 0.927 170 K CB 0.119 32.647 32.500 0.047 0.000 0.712 170 K HN 0.052 nan 8.250 nan 0.000 0.441 171 K N 0.960 121.371 120.400 0.019 0.000 2.057 171 K HA -0.115 4.205 4.320 0.001 0.000 0.207 171 K C 2.126 178.711 176.600 -0.024 0.000 1.049 171 K CA 1.062 57.342 56.287 -0.013 0.000 0.931 171 K CB -0.509 31.994 32.500 0.005 0.000 0.714 171 K HN 0.284 nan 8.250 nan 0.000 0.440 172 L N 0.992 122.230 121.223 0.025 0.000 2.191 172 L HA -0.151 4.189 4.340 0.001 0.000 0.212 172 L C 2.547 179.441 176.870 0.040 0.000 1.103 172 L CA 0.989 55.863 54.840 0.056 0.000 0.769 172 L CB -0.315 41.768 42.059 0.040 0.000 0.908 172 L HN 0.213 nan 8.230 nan 0.000 0.438 173 S N 0.005 115.708 115.700 0.004 0.000 2.362 173 S HA -0.150 4.320 4.470 0.001 0.000 0.221 173 S C 1.608 176.186 174.600 -0.036 0.000 1.032 173 S CA 0.898 59.097 58.200 -0.001 0.000 0.973 173 S CB -0.003 63.190 63.200 -0.011 0.000 0.849 173 S HN 0.462 nan 8.310 nan 0.000 0.465 174 E N 0.514 120.676 120.200 -0.064 0.000 2.472 174 E HA -0.056 4.295 4.350 0.001 0.000 0.200 174 E C 1.793 178.311 176.600 -0.137 0.000 1.046 174 E CA 0.495 56.842 56.400 -0.088 0.000 0.871 174 E CB 0.088 29.736 29.700 -0.088 0.000 0.806 174 E HN 0.487 nan 8.360 nan 0.000 0.533 175 K N -0.243 120.033 120.400 -0.207 0.000 2.225 175 K HA 0.017 4.338 4.320 0.001 0.000 0.204 175 K C 0.792 177.093 176.600 -0.499 0.000 1.047 175 K CA 0.390 56.419 56.287 -0.431 0.000 0.970 175 K CB 0.362 32.448 32.500 -0.689 0.000 0.939 175 K HN 0.034 nan 8.250 nan 0.000 0.472 176 Y N -0.472 119.785 120.300 -0.072 0.000 2.467 176 Y HA 0.318 4.869 4.550 0.001 0.000 0.250 176 Y C 1.043 176.931 175.900 -0.021 0.000 1.155 176 Y CA 0.131 58.194 58.100 -0.062 0.000 1.249 176 Y CB 1.311 39.688 38.460 -0.139 0.000 1.146 176 Y HN 0.382 nan 8.280 nan 0.000 0.524 177 G N 1.577 110.421 108.800 0.073 0.000 2.162 177 G HA2 -0.336 3.624 3.960 0.001 0.000 0.260 177 G HA3 -0.336 3.624 3.960 0.001 0.000 0.260 177 G C 0.385 175.324 174.900 0.065 0.000 0.976 177 G CA 0.179 45.310 45.100 0.052 0.000 0.655 177 G HN 0.544 nan 8.290 nan 0.000 0.533 178 I N -0.671 119.948 120.570 0.081 0.000 2.683 178 I HA 0.368 4.539 4.170 0.001 0.000 0.286 178 I C 0.893 177.056 176.117 0.078 0.000 1.175 178 I CA -0.781 60.563 61.300 0.073 0.000 1.429 178 I CB 0.453 38.487 38.000 0.056 0.000 1.371 178 I HN 0.233 nan 8.210 nan 0.000 0.569 179 H N 6.944 126.003 119.070 -0.018 0.000 3.046 179 H HA 0.109 4.665 4.556 0.001 0.000 0.303 179 H C 0.929 176.280 175.328 0.039 0.000 1.002 179 H CA 0.417 56.454 56.048 -0.018 0.000 1.460 179 H CB 1.086 30.803 29.762 -0.074 0.000 1.493 179 H HN 0.844 nan 8.280 nan 0.000 0.559 180 I N 3.924 124.388 120.570 -0.175 0.000 2.399 180 I HA -0.297 3.873 4.170 0.001 0.000 0.254 180 I C 2.078 178.379 176.117 0.307 0.000 1.146 180 I CA 1.555 62.893 61.300 0.064 0.000 1.412 180 I CB -0.172 37.832 38.000 0.007 0.000 1.076 180 I HN 0.601 nan 8.210 nan 0.000 0.432 181 A N -0.320 122.718 122.820 0.364 0.000 2.308 181 A HA 0.426 4.747 4.320 0.001 0.000 0.217 181 A C 1.758 179.477 177.584 0.224 0.000 1.216 181 A CA 0.647 52.968 52.037 0.473 0.000 0.864 181 A CB -0.043 19.273 19.000 0.527 0.000 0.902 181 A HN 0.520 nan 8.150 nan 0.000 0.499 182 G N -0.661 108.056 108.800 -0.139 0.000 2.195 182 G HA2 -0.204 3.756 3.960 0.001 0.000 0.246 182 G HA3 -0.204 3.756 3.960 0.001 0.000 0.246 182 G C -0.079 174.505 174.900 -0.527 0.000 0.984 182 G CA 0.142 44.641 45.100 -1.001 0.000 0.633 182 G HN 0.435 nan 8.290 nan 0.000 0.525 183 E N 0.538 120.402 120.200 -0.559 0.000 2.415 183 E HA 0.402 4.753 4.350 0.001 0.000 0.263 183 E C 1.308 177.644 176.600 -0.440 0.000 0.995 183 E CA 1.462 57.493 56.400 -0.615 0.000 0.915 183 E CB 0.653 29.732 29.700 -1.035 0.000 0.951 183 E HN 1.414 nan 8.360 nan 0.000 0.449 184 G N 2.161 110.804 108.800 -0.262 0.000 2.284 184 G HA2 -0.203 3.758 3.960 0.001 0.000 0.201 184 G HA3 -0.203 3.758 3.960 0.001 0.000 0.201 184 G C 0.824 175.647 174.900 -0.129 0.000 0.998 184 G CA 0.036 45.040 45.100 -0.161 0.000 0.651 184 G HN 1.153 nan 8.290 nan 0.000 0.489 185 G N 0.214 108.911 108.800 -0.172 0.000 2.132 185 G HA2 -0.180 3.780 3.960 0.001 0.000 0.234 185 G HA3 -0.180 3.780 3.960 0.001 0.000 0.234 185 G C 0.954 175.793 174.900 -0.101 0.000 0.989 185 G CA 1.242 46.269 45.100 -0.120 0.000 0.676 185 G HN 1.350 nan 8.290 nan 0.000 0.522 186 E N -0.535 119.561 120.200 -0.175 0.000 2.204 186 E HA 0.149 4.499 4.350 0.001 0.000 0.194 186 E C 0.989 177.634 176.600 0.075 0.000 0.989 186 E CA 1.339 57.700 56.400 -0.065 0.000 0.824 186 E CB -0.189 29.469 29.700 -0.069 0.000 0.756 186 E HN 1.210 nan 8.360 nan 0.000 0.477 187 F N -0.638 119.363 119.950 0.085 0.000 2.741 187 F HA 0.709 5.236 4.527 0.001 0.000 0.313 187 F C -1.150 174.743 175.800 0.155 0.000 1.153 187 F CA -1.577 56.511 58.000 0.147 0.000 0.931 187 F CB 1.109 40.231 39.000 0.203 0.000 1.335 187 F HN -0.313 nan 8.300 nan 0.000 0.460 188 E N -0.016 120.526 120.200 0.569 0.000 2.343 188 E HA 0.658 5.009 4.350 0.001 0.000 0.270 188 E C -1.293 175.516 176.600 0.349 0.000 0.895 188 E CA -1.133 55.494 56.400 0.377 0.000 0.767 188 E CB 2.793 32.641 29.700 0.247 0.000 1.248 188 E HN 0.854 nan 8.360 nan 0.000 0.440 189 T N -1.449 113.232 114.554 0.212 0.000 2.901 189 T HA 0.709 5.060 4.350 0.001 0.000 0.293 189 T C -1.179 173.615 174.700 0.157 0.000 1.084 189 T CA -0.772 61.374 62.100 0.076 0.000 1.008 189 T CB 1.133 69.933 68.868 -0.112 0.000 1.170 189 T HN 0.366 nan 8.240 nan 0.000 0.509 190 F N 1.131 121.079 119.950 -0.003 0.000 2.561 190 F HA 0.627 5.154 4.527 0.001 0.000 0.313 190 F C -1.341 174.470 175.800 0.018 0.000 1.126 190 F CA -1.067 56.953 58.000 0.034 0.000 0.918 190 F CB 1.874 40.924 39.000 0.084 0.000 1.199 190 F HN 0.556 nan 8.300 nan 0.000 0.444 191 V N 7.970 127.412 119.914 -0.787 0.000 2.385 191 V HA 0.148 4.268 4.120 0.001 0.000 0.269 191 V C 0.922 176.763 176.094 -0.421 0.000 1.043 191 V CA -0.088 61.921 62.300 -0.484 0.000 0.906 191 V CB 1.019 32.618 31.823 -0.373 0.000 0.995 191 V HN 0.896 nan 8.190 nan 0.000 0.467 192 L N 2.460 123.604 121.223 -0.132 0.000 2.209 192 L HA 0.245 4.585 4.340 0.001 0.000 0.207 192 L C 0.560 177.390 176.870 -0.066 0.000 1.094 192 L CA 0.961 55.835 54.840 0.056 0.000 0.790 192 L CB 0.166 42.278 42.059 0.089 0.000 0.932 192 L HN 0.676 nan 8.230 nan 0.000 0.447 193 D N -0.765 119.381 120.400 -0.423 0.000 2.654 193 D HA 0.514 5.154 4.640 0.001 0.000 0.231 193 D C -1.107 174.602 176.300 -0.985 0.000 1.239 193 D CA -0.473 53.132 54.000 -0.659 0.000 0.790 193 D CB 1.674 42.315 40.800 -0.265 0.000 1.480 193 D HN -0.010 nan 8.370 nan 0.000 0.442 194 M N 0.362 119.301 119.600 -1.101 0.000 2.643 194 M HA 0.555 5.035 4.480 0.001 0.000 0.276 194 M C -2.549 173.442 176.300 -0.514 0.000 1.200 194 M CA -1.116 53.559 55.300 -1.041 0.000 0.863 194 M CB 1.879 33.536 32.600 -1.571 0.000 1.711 194 M HN -0.014 nan 8.290 nan 0.000 0.492 195 P HA -0.164 nan 4.420 nan 0.000 0.219 195 P C 0.727 177.866 177.300 -0.267 0.000 1.158 195 P CA 2.031 64.968 63.100 -0.271 0.000 0.895 195 P CB -0.171 31.396 31.700 -0.221 0.000 0.792 196 F N -3.654 116.346 119.950 0.084 0.000 2.748 196 F HA 0.090 4.617 4.527 0.001 0.000 0.299 196 F C 1.083 177.010 175.800 0.212 0.000 1.154 196 F CA 0.032 58.108 58.000 0.127 0.000 1.446 196 F CB -0.797 38.272 39.000 0.115 0.000 1.112 196 F HN -0.211 nan 8.300 nan 0.000 0.584 197 F N 1.368 121.337 119.950 0.032 0.000 2.529 197 F HA 0.114 4.641 4.527 0.001 0.000 0.365 197 F C 1.422 177.212 175.800 -0.016 0.000 1.102 197 F CA -0.605 57.380 58.000 -0.025 0.000 1.271 197 F CB 0.565 39.504 39.000 -0.103 0.000 1.120 197 F HN -0.103 nan 8.300 nan 0.000 0.579 198 K N 2.093 122.564 120.400 0.120 0.000 2.404 198 K HA 0.490 4.810 4.320 0.001 0.000 0.194 198 K C -0.034 176.611 176.600 0.074 0.000 1.023 198 K CA 0.193 56.579 56.287 0.165 0.000 1.094 198 K CB 0.353 33.031 32.500 0.296 0.000 0.841 198 K HN 0.540 nan 8.250 nan 0.000 0.523 199 A N 1.133 123.860 122.820 -0.154 0.000 2.574 199 A HA 0.384 4.705 4.320 0.001 0.000 0.297 199 A C -1.541 175.942 177.584 -0.169 0.000 1.062 199 A CA -0.819 50.976 52.037 -0.403 0.000 0.686 199 A CB 1.376 19.587 19.000 -1.315 0.000 1.285 199 A HN 0.019 nan 8.150 nan 0.000 0.403 200 K N 1.490 121.801 120.400 -0.147 0.000 2.118 200 K HA 0.635 4.955 4.320 0.001 0.000 0.267 200 K C -0.997 175.550 176.600 -0.087 0.000 0.991 200 K CA -0.469 55.795 56.287 -0.038 0.000 0.916 200 K CB 0.671 33.140 32.500 -0.052 0.000 1.041 200 K HN 0.639 nan 8.250 nan 0.000 0.455 201 I N 4.275 124.856 120.570 0.018 0.000 2.304 201 I HA 0.128 4.299 4.170 0.001 0.000 0.291 201 I C -0.559 175.525 176.117 -0.055 0.000 1.018 201 I CA -0.857 60.442 61.300 -0.002 0.000 1.260 201 I CB 1.514 39.625 38.000 0.186 0.000 1.390 201 I HN 0.215 nan 8.210 nan 0.000 0.475 202 V N 7.941 127.722 119.914 -0.221 0.000 2.347 202 V HA 0.359 4.479 4.120 0.001 0.000 0.280 202 V C 0.352 176.339 176.094 -0.177 0.000 1.021 202 V CA -0.596 61.556 62.300 -0.246 0.000 0.847 202 V CB 1.547 33.088 31.823 -0.470 0.000 0.990 202 V HN 0.484 nan 8.190 nan 0.000 0.444 203 I N 4.174 124.727 120.570 -0.028 0.000 2.556 203 I HA 0.130 4.300 4.170 0.001 0.000 0.284 203 I C 0.889 177.036 176.117 0.050 0.000 1.114 203 I CA 0.284 61.597 61.300 0.021 0.000 1.418 203 I CB 0.652 38.703 38.000 0.086 0.000 1.394 203 I HN 0.657 nan 8.210 nan 0.000 0.552 204 D N 3.077 123.515 120.400 0.063 0.000 2.525 204 D HA 0.062 4.702 4.640 0.001 0.000 0.248 204 D C -0.105 176.224 176.300 0.048 0.000 1.000 204 D CA 0.875 54.930 54.000 0.092 0.000 0.923 204 D CB 0.505 41.385 40.800 0.133 0.000 1.101 204 D HN 0.537 nan 8.370 nan 0.000 0.493 205 D N -0.539 119.867 120.400 0.010 0.000 2.964 205 D HA 0.554 5.194 4.640 0.001 0.000 0.234 205 D C -1.672 174.576 176.300 -0.087 0.000 1.223 205 D CA -0.537 53.454 54.000 -0.016 0.000 0.889 205 D CB 1.994 42.788 40.800 -0.010 0.000 1.609 205 D HN 0.025 nan 8.370 nan 0.000 0.523 206 A N 3.012 125.761 122.820 -0.119 0.000 2.422 206 A HA 0.650 4.971 4.320 0.001 0.000 0.302 206 A C -0.837 176.625 177.584 -0.204 0.000 1.041 206 A CA -0.716 51.135 52.037 -0.309 0.000 0.708 206 A CB 1.592 20.192 19.000 -0.666 0.000 1.257 206 A HN 0.535 nan 8.150 nan 0.000 0.414 207 E N 1.118 121.195 120.200 -0.205 0.000 2.212 207 E HA 0.525 4.876 4.350 0.001 0.000 0.270 207 E C -0.922 175.670 176.600 -0.012 0.000 0.956 207 E CA -0.610 55.756 56.400 -0.055 0.000 0.825 207 E CB 1.230 30.923 29.700 -0.011 0.000 1.167 207 E HN 0.555 nan 8.360 nan 0.000 0.400 208 K N 2.541 123.010 120.400 0.116 0.000 2.270 208 K HA 0.359 4.680 4.320 0.001 0.000 0.255 208 K C -1.316 175.446 176.600 0.270 0.000 0.936 208 K CA -0.697 55.726 56.287 0.227 0.000 0.809 208 K CB 1.575 34.226 32.500 0.252 0.000 1.131 208 K HN 0.335 nan 8.250 nan 0.000 0.427 209 F N 3.615 123.682 119.950 0.194 0.000 2.495 209 F HA 0.521 5.049 4.527 0.001 0.000 0.327 209 F C -1.452 174.547 175.800 0.331 0.000 1.103 209 F CA -0.396 57.721 58.000 0.196 0.000 0.949 209 F CB 1.217 40.296 39.000 0.131 0.000 1.142 209 F HN 0.596 nan 8.300 nan 0.000 0.457 210 W N 8.328 129.321 121.300 -0.512 0.000 3.827 210 W HA 0.179 4.839 4.660 0.000 0.000 0.307 210 W C -1.469 174.794 176.519 -0.426 0.000 1.204 210 W CA -0.760 56.435 57.345 -0.251 0.000 1.250 210 W CB 1.786 31.202 29.460 -0.072 0.000 1.281 210 W HN 0.649 nan 8.180 nan 0.000 0.494 211 D N 2.235 122.082 120.400 -0.921 0.000 2.440 211 D HA 0.307 4.947 4.640 0.001 0.000 0.216 211 D C 1.439 177.249 176.300 -0.817 0.000 1.150 211 D CA 0.447 54.021 54.000 -0.709 0.000 0.832 211 D CB 0.460 41.033 40.800 -0.377 0.000 0.992 211 D HN 0.795 nan 8.370 nan 0.000 0.502 212 G N 0.103 107.924 108.800 -1.632 0.000 2.234 212 G HA2 -0.299 3.662 3.960 0.001 0.000 0.235 212 G HA3 -0.299 3.662 3.960 0.001 0.000 0.235 212 G C 0.749 175.135 174.900 -0.855 0.000 0.997 212 G CA 0.421 44.962 45.100 -0.931 0.000 0.623 212 G HN 0.388 nan 8.290 nan 0.000 0.514 213 L N -0.284 120.352 121.223 -0.977 0.000 2.588 213 L HA 0.456 4.796 4.340 0.001 0.000 0.194 213 L C 1.043 177.666 176.870 -0.411 0.000 1.070 213 L CA 0.963 55.509 54.840 -0.490 0.000 0.852 213 L CB 0.492 42.393 42.059 -0.263 0.000 1.199 213 L HN 0.177 nan 8.230 nan 0.000 0.486 214 S N -1.048 114.402 115.700 -0.416 0.000 2.568 214 S HA 0.802 5.273 4.470 0.001 0.000 0.293 214 S C -0.327 174.383 174.600 0.183 0.000 1.089 214 S CA -0.455 57.745 58.200 -0.000 0.000 0.945 214 S CB 2.307 65.551 63.200 0.073 0.000 1.077 214 S HN 0.243 nan 8.310 nan 0.000 0.485 215 G N 0.857 109.971 108.800 0.523 0.000 2.695 215 G HA2 0.740 4.701 3.960 0.001 0.000 0.290 215 G HA3 0.740 4.701 3.960 0.001 0.000 0.290 215 G C -2.080 173.114 174.900 0.490 0.000 1.410 215 G CA -0.807 44.696 45.100 0.671 0.000 0.844 215 G HN 0.518 nan 8.290 nan 0.000 0.478 216 K N -0.541 120.147 120.400 0.480 0.000 2.527 216 K HA 0.374 4.694 4.320 0.001 0.000 0.260 216 K C -2.075 174.760 176.600 0.392 0.000 0.937 216 K CA -0.730 55.779 56.287 0.369 0.000 0.826 216 K CB 3.038 35.691 32.500 0.255 0.000 1.359 216 K HN 0.333 nan 8.250 nan 0.000 0.434 217 F N 4.434 124.490 119.950 0.175 0.000 2.311 217 F HA 0.381 4.909 4.527 0.001 0.000 0.371 217 F C -0.694 175.153 175.800 0.078 0.000 1.083 217 F CA -1.134 56.943 58.000 0.128 0.000 1.113 217 F CB 0.452 39.527 39.000 0.124 0.000 1.349 217 F HN 0.281 nan 8.300 nan 0.000 0.470 218 I N 7.292 127.727 120.570 -0.225 0.000 2.325 218 I HA 0.200 4.370 4.170 0.001 0.000 0.291 218 I C 0.287 176.150 176.117 -0.424 0.000 1.019 218 I CA -0.451 60.705 61.300 -0.240 0.000 1.302 218 I CB 0.993 38.927 38.000 -0.111 0.000 1.401 218 I HN 0.463 nan 8.210 nan 0.000 0.485 219 I N 7.366 127.716 120.570 -0.365 0.000 2.363 219 I HA 0.071 4.241 4.170 0.001 0.000 0.292 219 I C 1.445 177.441 176.117 -0.201 0.000 1.075 219 I CA -0.283 60.820 61.300 -0.327 0.000 1.333 219 I CB 0.671 38.499 38.000 -0.288 0.000 1.415 219 I HN 0.476 nan 8.210 nan 0.000 0.502 220 K N 5.321 125.622 120.400 -0.164 0.000 2.076 220 K HA 0.105 4.425 4.320 0.001 0.000 0.204 220 K C 0.791 177.357 176.600 -0.056 0.000 1.051 220 K CA 0.907 57.138 56.287 -0.093 0.000 0.949 220 K CB 0.075 32.531 32.500 -0.072 0.000 0.726 220 K HN 0.503 nan 8.250 nan 0.000 0.443 221 R N -0.798 119.675 120.500 -0.044 0.000 2.584 221 R HA 0.520 4.860 4.340 0.001 0.000 0.276 221 R C -1.923 174.389 176.300 0.019 0.000 1.046 221 R CA -0.303 55.795 56.100 -0.003 0.000 0.906 221 R CB 2.017 32.326 30.300 0.016 0.000 1.215 221 R HN 0.103 nan 8.270 nan 0.000 0.449 222 A N 2.684 125.531 122.820 0.045 0.000 2.609 222 A HA 0.612 4.933 4.320 0.001 0.000 0.291 222 A C -1.772 175.881 177.584 0.114 0.000 1.096 222 A CA -0.775 51.294 52.037 0.054 0.000 0.684 222 A CB 1.386 20.378 19.000 -0.014 0.000 1.282 222 A HN 0.895 nan 8.150 nan 0.000 0.412 223 H N -0.382 118.696 119.070 0.013 0.000 2.908 223 H HA 0.792 5.349 4.556 0.001 0.000 0.350 223 H C -1.644 173.669 175.328 -0.025 0.000 1.217 223 H CA -1.128 54.925 56.048 0.009 0.000 1.168 223 H CB 0.937 30.714 29.762 0.025 0.000 1.891 223 H HN 0.557 nan 8.280 nan 0.000 0.566 224 L N 0.574 121.797 121.223 -0.001 0.000 2.322 224 L HA 0.375 4.716 4.340 0.001 0.000 0.279 224 L C 0.089 176.843 176.870 -0.194 0.000 1.036 224 L CA -0.525 54.174 54.840 -0.236 0.000 0.807 224 L CB 1.724 43.529 42.059 -0.423 0.000 1.226 224 L HN 0.613 nan 8.230 nan 0.000 0.433 225 E N 2.193 122.216 120.200 -0.296 0.000 2.207 225 E HA 0.196 4.546 4.350 0.001 0.000 0.250 225 E C -1.522 174.971 176.600 -0.178 0.000 0.890 225 E CA -0.648 55.686 56.400 -0.111 0.000 0.749 225 E CB 1.002 30.689 29.700 -0.022 0.000 1.193 225 E HN 0.335 nan 8.360 nan 0.000 0.423 226 W N 3.385 124.719 121.300 0.056 0.000 2.223 226 W HA 0.085 4.746 4.660 0.001 0.000 0.334 226 W C 0.912 177.453 176.519 0.036 0.000 1.334 226 W CA -0.117 57.253 57.345 0.041 0.000 1.246 226 W CB 0.409 29.889 29.460 0.033 0.000 1.184 226 W HN 0.217 nan 8.180 nan 0.000 0.563 227 K N 0.000 120.544 120.400 0.239 0.000 2.780 227 K HA 0.000 4.320 4.320 0.001 0.000 0.191 227 K CA 0.000 56.374 56.287 0.145 0.000 0.838 227 K CB 0.000 32.559 32.500 0.098 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543