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 1cv3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM MQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.752 176.300 -0.914 0.000 1.140 1 M CA 0.000 54.767 55.300 -0.889 0.000 0.988 1 M CB 0.000 31.680 32.600 -1.533 0.000 1.302 2 N N 1.686 119.918 118.700 -0.780 0.000 3.106 2 N HA 0.466 5.205 4.740 -0.001 0.000 0.253 2 N C -0.155 175.179 175.510 -0.293 0.000 1.506 2 N CA -0.672 52.150 53.050 -0.381 0.000 0.876 2 N CB 0.239 38.676 38.487 -0.083 0.000 1.452 2 N HN 0.577 nan 8.380 nan 0.000 0.542 3 I N -0.223 120.295 120.570 -0.087 0.000 2.208 3 I HA -0.033 4.136 4.170 -0.001 0.000 0.245 3 I C 1.190 177.162 176.117 -0.242 0.000 1.097 3 I CA 1.456 62.653 61.300 -0.173 0.000 1.363 3 I CB -0.554 37.298 38.000 -0.247 0.000 1.051 3 I HN 0.608 nan 8.210 nan 0.000 0.413 4 F N 0.936 120.808 119.950 -0.130 0.000 2.102 4 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 4 F C 2.512 178.343 175.800 0.052 0.000 1.105 4 F CA 1.878 59.848 58.000 -0.051 0.000 1.239 4 F CB -0.751 38.192 39.000 -0.095 0.000 0.991 4 F HN 0.113 nan 8.300 nan 0.000 0.474 5 E N -0.142 120.117 120.200 0.099 0.000 2.106 5 E HA -0.247 4.103 4.350 -0.001 0.000 0.192 5 E C 2.197 178.741 176.600 -0.093 0.000 0.984 5 E CA 1.217 57.607 56.400 -0.017 0.000 0.806 5 E CB -0.274 29.335 29.700 -0.150 0.000 0.750 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.693 120.156 119.600 -0.229 0.000 2.067 6 M HA -0.186 4.293 4.480 -0.001 0.000 0.260 6 M C 2.088 178.309 176.300 -0.133 0.000 1.069 6 M CA 1.576 56.665 55.300 -0.352 0.000 1.117 6 M CB -0.011 32.330 32.600 -0.433 0.000 1.334 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.247 120.924 121.223 -0.086 0.000 2.201 7 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 7 L C 2.549 179.378 176.870 -0.068 0.000 1.105 7 L CA 0.859 55.647 54.840 -0.087 0.000 0.775 7 L CB -0.528 41.401 42.059 -0.216 0.000 0.913 7 L HN 0.344 nan 8.230 nan 0.000 0.440 8 R N 0.664 121.160 120.500 -0.007 0.000 2.148 8 R HA -0.108 4.231 4.340 -0.001 0.000 0.227 8 R C 1.953 178.229 176.300 -0.040 0.000 1.103 8 R CA 1.381 57.424 56.100 -0.095 0.000 0.983 8 R CB -0.311 29.979 30.300 -0.017 0.000 0.874 8 R HN 0.283 nan 8.270 nan 0.000 0.451 9 I N 0.170 120.754 120.570 0.023 0.000 2.277 9 I HA -0.181 3.988 4.170 -0.001 0.000 0.243 9 I C 1.362 177.531 176.117 0.086 0.000 1.094 9 I CA 1.280 62.625 61.300 0.076 0.000 1.393 9 I CB -0.183 37.926 38.000 0.181 0.000 1.078 9 I HN 0.152 nan 8.210 nan 0.000 0.417 10 D N 0.410 120.883 120.400 0.121 0.000 2.178 10 D HA -0.127 4.512 4.640 -0.001 0.000 0.202 10 D C 2.040 178.387 176.300 0.079 0.000 0.974 10 D CA 1.061 55.135 54.000 0.123 0.000 0.841 10 D CB 0.016 40.920 40.800 0.173 0.000 0.953 10 D HN 0.319 nan 8.370 nan 0.000 0.478 11 E N -0.172 120.051 120.200 0.038 0.000 2.340 11 E HA 0.225 4.574 4.350 -0.001 0.000 0.198 11 E C 1.350 177.954 176.600 0.006 0.000 0.961 11 E CA 0.508 56.944 56.400 0.059 0.000 0.905 11 E CB 0.769 30.505 29.700 0.059 0.000 0.884 11 E HN 0.182 nan 8.360 nan 0.000 0.491 12 G N 1.576 110.348 108.800 -0.047 0.000 2.741 12 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.222 12 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.222 12 G C -0.990 173.849 174.900 -0.103 0.000 1.364 12 G CA -0.132 44.921 45.100 -0.079 0.000 0.866 12 G HN 0.180 nan 8.290 nan 0.000 0.555 13 L N -0.137 121.023 121.223 -0.106 0.000 2.439 13 L HA 0.877 5.216 4.340 -0.001 0.000 0.270 13 L C -0.184 176.633 176.870 -0.088 0.000 0.972 13 L CA -0.754 54.037 54.840 -0.081 0.000 0.836 13 L CB 1.727 43.745 42.059 -0.069 0.000 1.255 13 L HN 0.814 nan 8.230 nan 0.000 0.404 14 R N 5.538 126.009 120.500 -0.048 0.000 2.532 14 R HA 0.482 4.822 4.340 -0.001 0.000 0.297 14 R C -0.066 176.287 176.300 0.088 0.000 0.984 14 R CA -0.695 55.380 56.100 -0.043 0.000 0.884 14 R CB 1.954 32.099 30.300 -0.258 0.000 1.182 14 R HN 0.738 nan 8.270 nan 0.000 0.442 15 L N 1.289 122.549 121.223 0.061 0.000 2.592 15 L HA 0.156 4.495 4.340 -0.001 0.000 0.227 15 L C 0.460 177.383 176.870 0.089 0.000 1.127 15 L CA 0.395 55.277 54.840 0.071 0.000 0.884 15 L CB -0.115 41.967 42.059 0.038 0.000 1.065 15 L HN 0.328 nan 8.230 nan 0.000 0.457 16 K N 0.803 121.274 120.400 0.119 0.000 2.318 16 K HA 0.430 4.749 4.320 -0.001 0.000 0.249 16 K C -0.323 176.399 176.600 0.202 0.000 0.942 16 K CA -0.571 55.789 56.287 0.122 0.000 0.808 16 K CB 1.275 33.829 32.500 0.090 0.000 1.189 16 K HN -0.113 nan 8.250 nan 0.000 0.428 17 I N 4.902 125.557 120.570 0.143 0.000 2.845 17 I HA -0.032 4.137 4.170 -0.001 0.000 0.296 17 I C -0.145 176.125 176.117 0.255 0.000 1.216 17 I CA 0.624 62.010 61.300 0.143 0.000 1.438 17 I CB -0.188 37.834 38.000 0.036 0.000 1.342 17 I HN 0.693 nan 8.210 nan 0.000 0.577 18 Y N 4.256 124.667 120.300 0.185 0.000 2.644 18 Y HA 0.607 5.156 4.550 -0.001 0.000 0.338 18 Y C -1.216 174.789 175.900 0.176 0.000 1.119 18 Y CA -1.548 56.651 58.100 0.164 0.000 1.060 18 Y CB 0.979 39.495 38.460 0.093 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.472 19 K N 2.478 122.966 120.400 0.147 0.000 2.183 19 K HA 0.198 4.517 4.320 -0.001 0.000 0.274 19 K C -0.864 175.778 176.600 0.071 0.000 1.009 19 K CA -0.725 55.532 56.287 -0.050 0.000 0.888 19 K CB 1.254 33.678 32.500 -0.126 0.000 1.078 19 K HN 0.867 nan 8.250 nan 0.000 0.459 20 D N 0.663 121.043 120.400 -0.034 0.000 2.376 20 D HA -0.080 4.559 4.640 -0.001 0.000 0.268 20 D C 1.182 177.495 176.300 0.022 0.000 1.252 20 D CA -0.137 53.915 54.000 0.087 0.000 1.041 20 D CB -0.139 40.705 40.800 0.073 0.000 1.109 20 D HN 0.530 nan 8.370 nan 0.000 0.552 21 T N -3.456 111.121 114.554 0.038 0.000 3.035 21 T HA -0.069 4.280 4.350 -0.001 0.000 0.268 21 T C 0.970 175.617 174.700 -0.088 0.000 1.109 21 T CA 0.666 62.762 62.100 -0.006 0.000 1.119 21 T CB -0.211 68.674 68.868 0.027 0.000 0.900 21 T HN 0.359 nan 8.240 nan 0.000 0.503 22 E N 0.826 120.915 120.200 -0.185 0.000 2.474 22 E HA 0.251 4.600 4.350 -0.001 0.000 0.195 22 E C 1.521 177.727 176.600 -0.657 0.000 1.039 22 E CA 0.486 56.646 56.400 -0.400 0.000 0.881 22 E CB 0.214 29.613 29.700 -0.501 0.000 0.970 22 E HN 0.718 nan 8.360 nan 0.000 0.486 23 G N 1.306 109.831 108.800 -0.458 0.000 2.136 23 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.242 23 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.242 23 G C -0.121 174.491 174.900 -0.480 0.000 0.989 23 G CA 0.063 44.915 45.100 -0.412 0.000 0.682 23 G HN 0.298 nan 8.290 nan 0.000 0.522 24 Y N -0.943 119.233 120.300 -0.206 0.000 2.352 24 Y HA 0.579 5.128 4.550 -0.001 0.000 0.326 24 Y C 0.906 176.640 175.900 -0.277 0.000 1.166 24 Y CA -1.452 56.500 58.100 -0.246 0.000 1.182 24 Y CB 0.959 39.344 38.460 -0.124 0.000 1.216 24 Y HN 0.149 nan 8.280 nan 0.000 0.474 25 Y N 1.635 121.991 120.300 0.093 0.000 2.465 25 Y HA 0.194 4.743 4.550 -0.001 0.000 0.331 25 Y C 0.404 176.223 175.900 -0.135 0.000 1.102 25 Y CA 0.271 58.341 58.100 -0.050 0.000 1.358 25 Y CB 0.711 39.162 38.460 -0.016 0.000 1.213 25 Y HN 0.551 nan 8.280 nan 0.000 0.525 26 T N 4.517 118.980 114.554 -0.152 0.000 2.841 26 T HA 0.673 5.023 4.350 -0.001 0.000 0.296 26 T C -1.402 173.089 174.700 -0.348 0.000 1.166 26 T CA -0.720 61.189 62.100 -0.319 0.000 1.007 26 T CB 2.188 70.672 68.868 -0.640 0.000 1.253 26 T HN 0.528 nan 8.240 nan 0.000 0.511 27 I N -0.729 119.811 120.570 -0.050 0.000 3.066 27 I HA 0.578 4.748 4.170 -0.001 0.000 0.307 27 I C 0.536 176.842 176.117 0.314 0.000 1.366 27 I CA 0.478 61.890 61.300 0.187 0.000 0.972 27 I CB 1.559 39.644 38.000 0.142 0.000 1.307 27 I HN 0.937 nan 8.210 nan 0.000 0.470 28 G N 4.255 113.237 108.800 0.302 0.000 2.561 28 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.289 28 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.289 28 G C -0.040 174.963 174.900 0.172 0.000 1.169 28 G CA 0.375 45.589 45.100 0.189 0.000 0.980 28 G HN 0.781 nan 8.290 nan 0.000 0.550 29 I N 2.808 123.437 120.570 0.098 0.000 2.448 29 I HA 0.469 4.639 4.170 -0.001 0.000 0.284 29 I C 1.394 177.623 176.117 0.185 0.000 1.135 29 I CA 0.793 62.064 61.300 -0.048 0.000 1.207 29 I CB 0.176 37.819 38.000 -0.595 0.000 1.548 29 I HN 1.778 nan 8.210 nan 0.000 0.543 30 G N 2.737 111.725 108.800 0.313 0.000 2.198 30 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 30 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 30 G C 0.150 175.213 174.900 0.271 0.000 1.025 30 G CA 0.012 45.338 45.100 0.376 0.000 0.769 30 G HN 0.735 nan 8.290 nan 0.000 0.507 31 H N -0.316 118.848 119.070 0.157 0.000 2.846 31 H HA 0.532 5.087 4.556 -0.001 0.000 0.278 31 H C 0.725 176.051 175.328 -0.003 0.000 1.117 31 H CA -0.789 55.294 56.048 0.059 0.000 1.406 31 H CB 0.414 30.231 29.762 0.092 0.000 1.445 31 H HN 0.384 nan 8.280 nan 0.000 0.469 32 L N 5.444 126.426 121.223 -0.402 0.000 2.499 32 L HA 0.043 4.382 4.340 -0.001 0.000 0.273 32 L C -0.181 176.521 176.870 -0.280 0.000 1.195 32 L CA 0.520 55.197 54.840 -0.273 0.000 0.882 32 L CB 0.321 42.235 42.059 -0.241 0.000 1.133 32 L HN 0.864 nan 8.230 nan 0.000 0.483 33 L N 2.931 124.104 121.223 -0.083 0.000 2.269 33 L HA 0.279 4.619 4.340 -0.001 0.000 0.200 33 L C 0.762 177.613 176.870 -0.030 0.000 1.069 33 L CA 0.648 55.484 54.840 -0.005 0.000 0.804 33 L CB 0.015 42.114 42.059 0.067 0.000 0.987 33 L HN 0.784 nan 8.230 nan 0.000 0.468 34 T N -1.613 112.930 114.554 -0.018 0.000 2.957 34 T HA 0.223 4.573 4.350 -0.001 0.000 0.336 34 T C -0.413 174.218 174.700 -0.115 0.000 1.462 34 T CA -0.633 61.441 62.100 -0.044 0.000 1.073 34 T CB 1.550 70.436 68.868 0.030 0.000 1.319 34 T HN -0.005 nan 8.240 nan 0.000 0.485 35 K N 1.318 121.563 120.400 -0.259 0.000 2.404 35 K HA 0.191 4.511 4.320 -0.001 0.000 0.194 35 K C 0.925 177.469 176.600 -0.093 0.000 1.023 35 K CA -0.099 55.881 56.287 -0.512 0.000 1.094 35 K CB 0.382 32.424 32.500 -0.762 0.000 0.841 35 K HN 0.533 nan 8.250 nan 0.000 0.523 36 S N 1.243 116.947 115.700 0.007 0.000 2.601 36 S HA 0.196 4.666 4.470 -0.001 0.000 0.271 36 S C -1.997 172.722 174.600 0.197 0.000 1.305 36 S CA -1.285 56.967 58.200 0.086 0.000 1.022 36 S CB 1.089 64.323 63.200 0.055 0.000 0.940 36 S HN -0.162 nan 8.310 nan 0.000 0.525 37 P HA 0.122 nan 4.420 nan 0.000 0.241 37 P C 0.055 177.530 177.300 0.291 0.000 1.191 37 P CA 0.341 63.554 63.100 0.188 0.000 0.771 37 P CB 0.068 31.833 31.700 0.109 0.000 0.929 38 S N 0.088 115.930 115.700 0.236 0.000 2.475 38 S HA 0.206 4.675 4.470 -0.001 0.000 0.281 38 S C 0.958 175.574 174.600 0.027 0.000 1.198 38 S CA -0.677 57.608 58.200 0.142 0.000 1.063 38 S CB 0.258 63.495 63.200 0.062 0.000 0.972 38 S HN -0.132 nan 8.310 nan 0.000 0.486 39 L N 5.761 126.923 121.223 -0.102 0.000 2.201 39 L HA 0.075 4.415 4.340 -0.001 0.000 0.212 39 L C 1.732 178.437 176.870 -0.275 0.000 1.105 39 L CA 1.730 56.306 54.840 -0.440 0.000 0.775 39 L CB -0.674 41.205 42.059 -0.299 0.000 0.913 39 L HN 0.645 nan 8.230 nan 0.000 0.440 40 N N 0.059 118.680 118.700 -0.131 0.000 2.171 40 N HA -0.052 4.687 4.740 -0.001 0.000 0.184 40 N C 1.883 177.347 175.510 -0.077 0.000 1.021 40 N CA 1.450 54.448 53.050 -0.087 0.000 0.854 40 N CB -0.435 38.026 38.487 -0.043 0.000 0.994 40 N HN 0.460 nan 8.380 nan 0.000 0.426 41 A N 0.825 123.611 122.820 -0.056 0.000 1.940 41 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 41 A C 2.292 179.844 177.584 -0.053 0.000 1.176 41 A CA 2.041 54.058 52.037 -0.032 0.000 0.631 41 A CB -0.794 18.208 19.000 0.002 0.000 0.814 41 A HN 0.327 nan 8.150 nan 0.000 0.446 42 A N -0.483 122.265 122.820 -0.121 0.000 1.897 42 A HA -0.093 4.227 4.320 -0.001 0.000 0.215 42 A C 2.095 179.612 177.584 -0.113 0.000 1.181 42 A CA 1.708 53.662 52.037 -0.138 0.000 0.620 42 A CB -0.360 18.418 19.000 -0.370 0.000 0.821 42 A HN 0.518 nan 8.150 nan 0.000 0.443 43 K N -0.334 119.984 120.400 -0.137 0.000 2.148 43 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 43 K C 2.417 178.989 176.600 -0.047 0.000 1.050 43 K CA 1.266 57.502 56.287 -0.086 0.000 0.942 43 K CB -0.147 32.302 32.500 -0.084 0.000 0.724 43 K HN 0.461 nan 8.250 nan 0.000 0.446 44 S N 0.880 116.553 115.700 -0.044 0.000 2.355 44 S HA -0.146 4.323 4.470 -0.001 0.000 0.222 44 S C 1.795 176.388 174.600 -0.013 0.000 1.031 44 S CA 1.146 59.331 58.200 -0.025 0.000 0.993 44 S CB -0.081 63.105 63.200 -0.022 0.000 0.859 44 S HN 0.186 nan 8.310 nan 0.000 0.453 45 E N 0.967 121.161 120.200 -0.009 0.000 2.077 45 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 45 E C 2.082 178.695 176.600 0.021 0.000 0.989 45 E CA 0.858 57.264 56.400 0.011 0.000 0.800 45 E CB -0.679 29.032 29.700 0.019 0.000 0.746 45 E HN 0.486 nan 8.360 nan 0.000 0.452 46 L N 1.932 123.162 121.223 0.011 0.000 2.012 46 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 46 L C 1.506 178.377 176.870 0.002 0.000 1.073 46 L CA 1.962 56.810 54.840 0.015 0.000 0.748 46 L CB -0.555 41.506 42.059 0.003 0.000 0.891 46 L HN -0.085 nan 8.230 nan 0.000 0.431 47 D N -0.351 120.046 120.400 -0.005 0.000 2.144 47 D HA -0.226 4.414 4.640 -0.001 0.000 0.199 47 D C 2.127 178.425 176.300 -0.004 0.000 0.984 47 D CA 1.456 55.452 54.000 -0.006 0.000 0.834 47 D CB -0.104 40.691 40.800 -0.009 0.000 0.955 47 D HN 0.443 nan 8.370 nan 0.000 0.465 48 K N 0.692 121.092 120.400 -0.000 0.000 2.147 48 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 48 K C 1.888 178.490 176.600 0.004 0.000 1.049 48 K CA 1.234 57.523 56.287 0.003 0.000 0.936 48 K CB 0.031 32.535 32.500 0.006 0.000 0.722 48 K HN 0.026 nan 8.250 nan 0.000 0.446 49 A N 0.837 123.660 122.820 0.005 0.000 1.929 49 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 49 A C 1.906 179.474 177.584 -0.028 0.000 1.176 49 A CA 0.901 52.934 52.037 -0.007 0.000 0.628 49 A CB -0.177 18.816 19.000 -0.012 0.000 0.816 49 A HN 0.288 nan 8.150 nan 0.000 0.444 50 I N -1.417 119.139 120.570 -0.023 0.000 3.035 50 I HA 0.123 4.292 4.170 -0.001 0.000 0.271 50 I C 1.730 177.841 176.117 -0.011 0.000 1.190 50 I CA 1.359 62.646 61.300 -0.021 0.000 1.472 50 I CB -1.302 36.688 38.000 -0.017 0.000 1.116 50 I HN 0.508 nan 8.210 nan 0.000 0.443 51 G N 2.935 111.730 108.800 -0.008 0.000 2.149 51 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.235 51 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.235 51 G C 0.327 175.225 174.900 -0.004 0.000 1.018 51 G CA 0.439 45.536 45.100 -0.005 0.000 0.728 51 G HN 0.609 nan 8.290 nan 0.000 0.508 52 R N -2.174 118.323 120.500 -0.005 0.000 2.728 52 R HA 0.491 4.830 4.340 -0.001 0.000 0.274 52 R C -1.231 175.066 176.300 -0.004 0.000 1.030 52 R CA -1.004 55.094 56.100 -0.004 0.000 0.876 52 R CB 0.159 30.458 30.300 -0.003 0.000 1.259 52 R HN 0.008 nan 8.270 nan 0.000 0.468 53 N N 0.671 119.368 118.700 -0.004 0.000 2.402 53 N HA 0.067 4.807 4.740 -0.001 0.000 0.252 53 N C 0.557 176.064 175.510 -0.005 0.000 1.118 53 N CA 0.326 53.373 53.050 -0.005 0.000 0.945 53 N CB 1.403 39.886 38.487 -0.005 0.000 1.147 53 N HN 0.670 nan 8.380 nan 0.000 0.495 54 T N -0.148 114.403 114.554 -0.005 0.000 3.044 54 T HA 0.036 4.385 4.350 -0.001 0.000 0.255 54 T C 0.914 175.613 174.700 -0.002 0.000 1.073 54 T CA 0.110 62.208 62.100 -0.002 0.000 1.125 54 T CB -0.104 68.763 68.868 -0.001 0.000 0.908 54 T HN 0.516 nan 8.240 nan 0.000 0.480 55 N N 0.923 119.619 118.700 -0.007 0.000 2.776 55 N HA -0.155 4.584 4.740 -0.001 0.000 0.250 55 N C 0.928 176.434 175.510 -0.008 0.000 1.112 55 N CA 1.491 54.535 53.050 -0.009 0.000 0.733 55 N CB -1.622 36.863 38.487 -0.004 0.000 1.097 55 N HN 1.197 nan 8.380 nan 0.000 0.558 56 G N -2.768 106.027 108.800 -0.010 0.000 2.148 56 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.254 56 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.254 56 G C -0.082 174.829 174.900 0.019 0.000 0.981 56 G CA 0.471 45.568 45.100 -0.005 0.000 0.670 56 G HN 0.951 nan 8.290 nan 0.000 0.528 57 V N 1.457 121.382 119.914 0.018 0.000 2.735 57 V HA 0.827 4.946 4.120 -0.001 0.000 0.310 57 V C 0.457 176.566 176.094 0.024 0.000 1.061 57 V CA -0.428 61.889 62.300 0.028 0.000 0.913 57 V CB 1.978 33.814 31.823 0.022 0.000 1.005 57 V HN 0.747 nan 8.190 nan 0.000 0.428 58 I N 0.464 121.052 120.570 0.030 0.000 3.145 58 I HA 0.888 5.057 4.170 -0.001 0.000 0.313 58 I C 0.185 176.316 176.117 0.024 0.000 1.122 58 I CA -0.629 60.685 61.300 0.024 0.000 0.987 58 I CB 2.509 40.524 38.000 0.026 0.000 1.236 58 I HN 0.664 nan 8.210 nan 0.000 0.453 59 T N -1.073 113.492 114.554 0.018 0.000 2.849 59 T HA 0.330 4.679 4.350 -0.001 0.000 0.276 59 T C 0.797 175.510 174.700 0.022 0.000 0.971 59 T CA -0.416 61.694 62.100 0.017 0.000 0.949 59 T CB 1.670 70.545 68.868 0.012 0.000 1.093 59 T HN 0.887 nan 8.240 nan 0.000 0.545 60 K N 0.108 120.519 120.400 0.019 0.000 2.063 60 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 60 K C 1.624 178.241 176.600 0.029 0.000 1.048 60 K CA 1.934 58.234 56.287 0.021 0.000 0.928 60 K CB -0.469 32.039 32.500 0.013 0.000 0.713 60 K HN 0.620 nan 8.250 nan 0.000 0.442 61 D N 0.532 120.946 120.400 0.022 0.000 2.092 61 D HA -0.160 4.479 4.640 -0.001 0.000 0.193 61 D C 1.705 178.024 176.300 0.031 0.000 0.994 61 D CA 1.452 55.466 54.000 0.023 0.000 0.828 61 D CB -0.004 40.804 40.800 0.013 0.000 0.963 61 D HN 0.333 nan 8.370 nan 0.000 0.450 62 E N 0.061 120.275 120.200 0.024 0.000 2.077 62 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 62 E C 2.100 178.719 176.600 0.033 0.000 0.989 62 E CA 0.967 57.379 56.400 0.019 0.000 0.800 62 E CB -0.111 29.595 29.700 0.010 0.000 0.746 62 E HN 0.236 nan 8.360 nan 0.000 0.452 63 A N 1.361 124.209 122.820 0.046 0.000 1.908 63 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 63 A C 1.916 179.580 177.584 0.134 0.000 1.181 63 A CA 1.666 53.746 52.037 0.072 0.000 0.627 63 A CB -0.440 18.596 19.000 0.061 0.000 0.818 63 A HN 0.177 nan 8.150 nan 0.000 0.445 64 E N -0.858 119.421 120.200 0.132 0.000 2.204 64 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 64 E C 2.042 178.756 176.600 0.190 0.000 0.989 64 E CA 1.149 57.672 56.400 0.205 0.000 0.824 64 E CB -0.044 29.735 29.700 0.132 0.000 0.756 64 E HN 0.665 nan 8.360 nan 0.000 0.477 65 K N 0.804 121.270 120.400 0.111 0.000 2.062 65 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 65 K C 2.022 178.682 176.600 0.100 0.000 1.051 65 K CA 0.672 57.007 56.287 0.081 0.000 0.941 65 K CB 0.061 32.583 32.500 0.037 0.000 0.719 65 K HN 0.057 nan 8.250 nan 0.000 0.440 66 L N 0.292 121.563 121.223 0.081 0.000 2.079 66 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 66 L C 2.401 179.432 176.870 0.269 0.000 1.081 66 L CA 0.955 55.823 54.840 0.048 0.000 0.752 66 L CB -0.526 41.445 42.059 -0.147 0.000 0.896 66 L HN 0.220 nan 8.230 nan 0.000 0.433 67 F N 1.425 121.471 119.950 0.160 0.000 2.102 67 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 67 F C 2.480 178.472 175.800 0.321 0.000 1.105 67 F CA 1.458 59.626 58.000 0.280 0.000 1.239 67 F CB -0.594 38.558 39.000 0.254 0.000 0.991 67 F HN 0.108 nan 8.300 nan 0.000 0.474 68 N N 0.481 119.313 118.700 0.220 0.000 2.104 68 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 68 N C 1.843 177.432 175.510 0.132 0.000 1.024 68 N CA 1.611 54.749 53.050 0.148 0.000 0.853 68 N CB -0.450 38.084 38.487 0.079 0.000 1.008 68 N HN 0.536 nan 8.380 nan 0.000 0.424 69 Q N 0.390 120.270 119.800 0.133 0.000 2.084 69 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 69 Q C 1.130 177.205 176.000 0.124 0.000 0.978 69 Q CA 1.084 56.951 55.803 0.107 0.000 0.844 69 Q CB -0.001 28.791 28.738 0.091 0.000 0.898 69 Q HN 0.322 nan 8.270 nan 0.000 0.426 70 D N -0.093 120.430 120.400 0.205 0.000 2.144 70 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 70 D C 1.955 178.389 176.300 0.223 0.000 0.978 70 D CA 0.813 54.944 54.000 0.218 0.000 0.833 70 D CB -0.047 40.952 40.800 0.331 0.000 0.961 70 D HN 0.051 nan 8.370 nan 0.000 0.470 71 V N 1.038 121.047 119.914 0.158 0.000 2.307 71 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 71 V C 2.131 178.207 176.094 -0.029 0.000 1.045 71 V CA 1.613 63.891 62.300 -0.037 0.000 1.024 71 V CB -0.389 31.106 31.823 -0.546 0.000 0.651 71 V HN 0.059 nan 8.190 nan 0.000 0.449 72 D N 0.415 120.823 120.400 0.013 0.000 2.104 72 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 72 D C 2.153 178.456 176.300 0.005 0.000 0.994 72 D CA 1.736 55.746 54.000 0.017 0.000 0.830 72 D CB -0.184 40.641 40.800 0.042 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.349 123.181 122.820 0.021 0.000 1.933 73 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 73 A C 2.333 179.907 177.584 -0.016 0.000 1.175 73 A CA 2.272 54.310 52.037 0.002 0.000 0.628 73 A CB -0.876 18.129 19.000 0.008 0.000 0.814 73 A HN 0.300 nan 8.150 nan 0.000 0.444 74 A N -0.507 122.316 122.820 0.005 0.000 1.877 74 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 74 A C 2.234 179.783 177.584 -0.058 0.000 1.186 74 A CA 1.752 53.788 52.037 -0.001 0.000 0.620 74 A CB -0.985 18.068 19.000 0.087 0.000 0.822 74 A HN 0.377 nan 8.150 nan 0.000 0.443 75 V N 0.000 119.872 119.914 -0.071 0.000 2.255 75 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 75 V C 2.654 178.648 176.094 -0.167 0.000 1.051 75 V CA 2.431 64.644 62.300 -0.146 0.000 1.018 75 V CB -0.833 30.931 31.823 -0.098 0.000 0.641 75 V HN 0.534 nan 8.190 nan 0.000 0.445 76 R N -0.040 120.403 120.500 -0.095 0.000 2.096 76 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 76 R C 2.451 178.700 176.300 -0.085 0.000 1.127 76 R CA 1.376 57.428 56.100 -0.080 0.000 0.968 76 R CB -0.817 29.457 30.300 -0.043 0.000 0.861 76 R HN 0.621 nan 8.270 nan 0.000 0.440 77 G N 1.088 109.841 108.800 -0.078 0.000 2.421 77 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 77 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 77 G C 1.420 176.264 174.900 -0.094 0.000 1.171 77 G CA 0.682 45.739 45.100 -0.071 0.000 0.775 77 G HN 0.174 nan 8.290 nan 0.000 0.543 78 I N 0.490 120.975 120.570 -0.142 0.000 2.163 78 I HA -0.160 4.009 4.170 -0.001 0.000 0.243 78 I C 2.629 178.636 176.117 -0.184 0.000 1.085 78 I CA 0.843 62.032 61.300 -0.184 0.000 1.347 78 I CB -0.169 37.622 38.000 -0.349 0.000 1.044 78 I HN 0.123 nan 8.210 nan 0.000 0.408 79 L N -0.044 121.049 121.223 -0.216 0.000 2.275 79 L HA -0.148 4.192 4.340 -0.001 0.000 0.215 79 L C 2.248 179.074 176.870 -0.074 0.000 1.119 79 L CA 0.714 55.466 54.840 -0.147 0.000 0.790 79 L CB -0.472 41.504 42.059 -0.138 0.000 0.919 79 L HN 0.212 nan 8.230 nan 0.000 0.443 80 R N -0.936 119.524 120.500 -0.068 0.000 2.254 80 R HA 0.110 4.449 4.340 -0.001 0.000 0.195 80 R C 0.656 176.938 176.300 -0.031 0.000 0.957 80 R CA -0.089 55.987 56.100 -0.040 0.000 1.024 80 R CB -0.871 29.407 30.300 -0.037 0.000 0.952 80 R HN 0.143 nan 8.270 nan 0.000 0.484 81 N N 1.156 119.834 118.700 -0.037 0.000 2.411 81 N HA 0.106 4.845 4.740 -0.001 0.000 0.259 81 N C 0.557 176.061 175.510 -0.010 0.000 1.103 81 N CA 0.230 53.266 53.050 -0.023 0.000 0.954 81 N CB 1.525 39.996 38.487 -0.026 0.000 1.085 81 N HN 0.088 nan 8.380 nan 0.000 0.485 82 A N 4.440 127.258 122.820 -0.004 0.000 2.019 82 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 82 A C 1.733 179.323 177.584 0.010 0.000 1.164 82 A CA 1.371 53.410 52.037 0.004 0.000 0.644 82 A CB 0.016 19.018 19.000 0.003 0.000 0.805 82 A HN 0.665 nan 8.150 nan 0.000 0.449 83 K N -0.280 120.126 120.400 0.010 0.000 2.243 83 K HA 0.245 4.565 4.320 -0.001 0.000 0.201 83 K C 1.517 178.131 176.600 0.024 0.000 1.051 83 K CA 0.670 56.967 56.287 0.016 0.000 0.970 83 K CB -0.246 32.264 32.500 0.017 0.000 0.755 83 K HN 0.471 nan 8.250 nan 0.000 0.465 84 L N 0.335 121.569 121.223 0.020 0.000 2.168 84 L HA 0.103 4.442 4.340 -0.001 0.000 0.203 84 L C 2.372 179.282 176.870 0.067 0.000 1.078 84 L CA 0.586 55.447 54.840 0.035 0.000 0.780 84 L CB -0.283 41.781 42.059 0.008 0.000 0.939 84 L HN 0.073 nan 8.230 nan 0.000 0.451 85 K N 0.748 121.172 120.400 0.041 0.000 2.044 85 K HA -0.193 4.126 4.320 -0.001 0.000 0.210 85 K C -0.588 176.088 176.600 0.126 0.000 1.049 85 K CA 1.872 58.201 56.287 0.070 0.000 0.927 85 K CB -0.768 31.750 32.500 0.030 0.000 0.713 85 K HN 0.176 nan 8.250 nan 0.000 0.443 86 P HA -0.106 nan 4.420 nan 0.000 0.218 86 P C 1.402 178.756 177.300 0.091 0.000 1.149 86 P CA 0.914 64.060 63.100 0.076 0.000 0.817 86 P CB 0.024 31.752 31.700 0.046 0.000 0.785 87 V N -1.044 118.931 119.914 0.102 0.000 2.307 87 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 87 V C 2.434 178.617 176.094 0.147 0.000 1.045 87 V CA 1.732 64.097 62.300 0.107 0.000 1.024 87 V CB -1.564 30.316 31.823 0.094 0.000 0.651 87 V HN -0.003 nan 8.190 nan 0.000 0.449 88 Y N 1.498 121.829 120.300 0.051 0.000 2.128 88 Y HA -0.276 4.272 4.550 -0.003 0.000 0.284 88 Y C 2.376 178.307 175.900 0.051 0.000 1.154 88 Y CA 2.140 60.274 58.100 0.056 0.000 1.149 88 Y CB -0.328 38.154 38.460 0.037 0.000 0.976 88 Y HN 0.301 nan 8.280 nan 0.000 0.505 89 D N -0.848 119.662 120.400 0.184 0.000 2.178 89 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 89 D C 2.363 178.674 176.300 0.018 0.000 0.980 89 D CA 1.576 55.628 54.000 0.087 0.000 0.842 89 D CB -0.401 40.464 40.800 0.109 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 S N -0.671 115.049 115.700 0.033 0.000 2.489 90 S HA 0.020 4.489 4.470 -0.001 0.000 0.228 90 S C 1.033 175.658 174.600 0.043 0.000 0.995 90 S CA -0.088 58.133 58.200 0.035 0.000 0.934 90 S CB -0.131 63.097 63.200 0.046 0.000 0.771 90 S HN 0.092 nan 8.310 nan 0.000 0.522 91 L N 2.995 124.219 121.223 0.002 0.000 2.421 91 L HA 0.359 4.698 4.340 -0.001 0.000 0.263 91 L C 0.631 177.462 176.870 -0.066 0.000 1.122 91 L CA -0.912 53.936 54.840 0.012 0.000 0.804 91 L CB 0.468 42.513 42.059 -0.024 0.000 1.150 91 L HN 0.376 nan 8.230 nan 0.000 0.457 92 D N 1.073 121.442 120.400 -0.051 0.000 2.384 92 D HA 0.075 4.714 4.640 -0.001 0.000 0.244 92 D C 0.743 176.948 176.300 -0.158 0.000 1.251 92 D CA -0.116 53.827 54.000 -0.094 0.000 0.961 92 D CB 1.357 42.099 40.800 -0.096 0.000 1.116 92 D HN 0.568 nan 8.370 nan 0.000 0.484 93 A N 0.669 123.409 122.820 -0.133 0.000 1.902 93 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 93 A C 2.403 179.881 177.584 -0.177 0.000 1.181 93 A CA 1.474 53.438 52.037 -0.122 0.000 0.623 93 A CB -0.895 18.081 19.000 -0.040 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.443 94 V N 0.044 119.785 119.914 -0.289 0.000 2.295 94 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 94 V C 2.614 178.375 176.094 -0.555 0.000 1.049 94 V CA 2.278 64.226 62.300 -0.586 0.000 1.024 94 V CB -0.827 30.532 31.823 -0.774 0.000 0.648 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.373 119.878 120.500 -0.416 0.000 2.115 95 R HA -0.075 4.265 4.340 -0.001 0.000 0.230 95 R C 2.509 178.669 176.300 -0.233 0.000 1.111 95 R CA 1.048 56.940 56.100 -0.347 0.000 0.976 95 R CB -0.311 29.876 30.300 -0.188 0.000 0.870 95 R HN 0.486 nan 8.270 nan 0.000 0.445 96 R N 0.384 120.752 120.500 -0.220 0.000 2.096 96 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 96 R C 2.291 178.557 176.300 -0.057 0.000 1.127 96 R CA 1.367 57.351 56.100 -0.193 0.000 0.968 96 R CB -0.319 29.732 30.300 -0.415 0.000 0.861 96 R HN 0.191 nan 8.270 nan 0.000 0.440 97 A N 1.118 123.865 122.820 -0.122 0.000 1.972 97 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 97 A C 2.328 179.822 177.584 -0.151 0.000 1.169 97 A CA 1.614 53.615 52.037 -0.060 0.000 0.635 97 A CB -0.506 18.542 19.000 0.079 0.000 0.810 97 A HN 0.399 nan 8.150 nan 0.000 0.446 98 A N -0.632 121.967 122.820 -0.369 0.000 1.930 98 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 98 A C 2.083 179.495 177.584 -0.288 0.000 1.175 98 A CA 1.618 53.318 52.037 -0.562 0.000 0.627 98 A CB -0.520 17.604 19.000 -1.460 0.000 0.815 98 A HN 0.590 nan 8.150 nan 0.000 0.443 99 L N -0.067 121.126 121.223 -0.051 0.000 2.093 99 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 99 L C 2.163 179.106 176.870 0.122 0.000 1.085 99 L CA 1.526 56.509 54.840 0.238 0.000 0.755 99 L CB -0.385 41.883 42.059 0.349 0.000 0.904 99 L HN 0.434 nan 8.230 nan 0.000 0.435 100 I N -0.510 120.118 120.570 0.097 0.000 2.252 100 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 100 I C 2.366 178.522 176.117 0.065 0.000 1.102 100 I CA 1.247 62.590 61.300 0.071 0.000 1.385 100 I CB -0.604 37.424 38.000 0.046 0.000 1.064 100 I HN 0.412 nan 8.210 nan 0.000 0.414 101 N N 1.434 120.149 118.700 0.025 0.000 2.069 101 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 101 N C 1.969 177.551 175.510 0.120 0.000 1.031 101 N CA 1.806 54.889 53.050 0.054 0.000 0.852 101 N CB -0.107 38.406 38.487 0.043 0.000 1.018 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N 0.013 119.639 119.600 0.044 0.000 2.080 102 M HA -0.155 4.324 4.480 -0.001 0.000 0.260 102 M C 2.256 178.518 176.300 -0.063 0.000 1.068 102 M CA 1.254 56.498 55.300 -0.094 0.000 1.109 102 M CB -0.309 32.113 32.600 -0.298 0.000 1.342 102 M HN -0.050 nan 8.290 nan 0.000 0.405 103 V N -0.179 119.731 119.914 -0.006 0.000 2.407 103 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 103 V C 2.093 178.229 176.094 0.069 0.000 1.055 103 V CA 1.830 64.131 62.300 0.002 0.000 1.049 103 V CB -0.777 31.046 31.823 -0.000 0.000 0.662 103 V HN 0.398 nan 8.190 nan 0.000 0.455 104 F N 0.428 120.369 119.950 -0.016 0.000 2.171 104 F HA -0.217 4.309 4.527 -0.002 0.000 0.300 104 F C 2.536 178.359 175.800 0.039 0.000 1.090 104 F CA 2.229 60.242 58.000 0.022 0.000 1.293 104 F CB -0.009 39.022 39.000 0.052 0.000 1.013 104 F HN 0.127 nan 8.300 nan 0.000 0.486 105 Q N 0.235 120.218 119.800 0.304 0.000 2.033 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.196 105 Q C 2.080 178.133 176.000 0.088 0.000 0.970 105 Q CA 1.863 57.806 55.803 0.233 0.000 0.828 105 Q CB -0.079 28.825 28.738 0.276 0.000 0.895 105 Q HN 0.627 nan 8.270 nan 0.000 0.440 106 M N -2.240 117.372 119.600 0.019 0.000 2.337 106 M HA 0.382 4.861 4.480 -0.001 0.000 0.256 106 M C 0.406 176.689 176.300 -0.028 0.000 1.075 106 M CA 0.659 55.955 55.300 -0.008 0.000 1.024 106 M CB 1.302 33.875 32.600 -0.045 0.000 1.429 106 M HN 0.118 nan 8.290 nan 0.000 0.497 107 G N 2.607 111.378 108.800 -0.048 0.000 2.705 107 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.686 107 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.686 107 G C -0.026 174.846 174.900 -0.047 0.000 1.285 107 G CA 0.089 45.157 45.100 -0.054 0.000 0.800 107 G HN 0.729 nan 8.290 nan 0.000 0.611 108 E N -0.472 119.702 120.200 -0.043 0.000 2.153 108 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 108 E C 2.170 178.757 176.600 -0.021 0.000 0.988 108 E CA 2.281 58.658 56.400 -0.037 0.000 0.811 108 E CB -0.305 29.371 29.700 -0.039 0.000 0.746 108 E HN 0.663 nan 8.360 nan 0.000 0.466 109 T N -0.059 114.487 114.554 -0.014 0.000 2.701 109 T HA -0.029 4.320 4.350 -0.001 0.000 0.263 109 T C 1.986 176.705 174.700 0.032 0.000 1.040 109 T CA 1.016 63.119 62.100 0.005 0.000 1.147 109 T CB -0.946 67.923 68.868 0.001 0.000 0.865 109 T HN 0.391 nan 8.240 nan 0.000 0.426 110 G N 1.613 110.432 108.800 0.031 0.000 2.491 110 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 110 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 110 G C 1.709 176.682 174.900 0.122 0.000 1.180 110 G CA 1.197 46.345 45.100 0.081 0.000 0.774 110 G HN 0.444 nan 8.290 nan 0.000 0.562 111 V N 1.623 121.519 119.914 -0.031 0.000 2.343 111 V HA -0.104 4.015 4.120 -0.001 0.000 0.247 111 V C 3.309 179.422 176.094 0.032 0.000 1.051 111 V CA 1.881 64.091 62.300 -0.151 0.000 1.036 111 V CB -0.929 30.762 31.823 -0.221 0.000 0.654 111 V HN 0.488 nan 8.190 nan 0.000 0.451 112 A N 0.639 123.485 122.820 0.044 0.000 2.131 112 A HA -0.074 4.246 4.320 -0.001 0.000 0.220 112 A C 2.261 179.907 177.584 0.103 0.000 1.158 112 A CA 1.620 53.692 52.037 0.058 0.000 0.665 112 A CB -0.898 18.119 19.000 0.028 0.000 0.795 112 A HN 0.565 nan 8.150 nan 0.000 0.460 113 G N -1.952 106.946 108.800 0.164 0.000 2.650 113 G HA2 0.086 4.045 3.960 -0.001 0.000 0.214 113 G HA3 0.086 4.045 3.960 -0.001 0.000 0.214 113 G C 0.414 175.385 174.900 0.119 0.000 1.136 113 G CA 0.026 45.203 45.100 0.129 0.000 0.789 113 G HN 0.382 nan 8.290 nan 0.000 0.536 114 F N 2.284 122.213 119.950 -0.035 0.000 2.833 114 F HA 0.226 4.751 4.527 -0.003 0.000 0.327 114 F C 2.037 177.815 175.800 -0.037 0.000 1.184 114 F CA -0.444 57.535 58.000 -0.036 0.000 1.328 114 F CB -0.582 38.380 39.000 -0.063 0.000 1.440 114 F HN -0.069 nan 8.300 nan 0.000 0.569 115 T N -0.421 114.184 114.554 0.084 0.000 2.597 115 T HA -0.281 4.068 4.350 -0.001 0.000 0.267 115 T C 2.040 176.756 174.700 0.028 0.000 1.053 115 T CA 1.968 64.094 62.100 0.043 0.000 1.165 115 T CB -0.105 68.770 68.868 0.011 0.000 0.863 115 T HN 0.345 nan 8.240 nan 0.000 0.427 116 N N 0.916 119.622 118.700 0.011 0.000 2.120 116 N HA -0.031 4.708 4.740 -0.001 0.000 0.188 116 N C 2.213 177.729 175.510 0.010 0.000 1.024 116 N CA 1.065 54.115 53.050 -0.000 0.000 0.852 116 N CB -0.569 37.908 38.487 -0.016 0.000 1.003 116 N HN 0.287 nan 8.380 nan 0.000 0.424 117 S N 1.311 117.039 115.700 0.047 0.000 2.368 117 S HA 0.037 4.506 4.470 -0.001 0.000 0.225 117 S C 2.167 176.758 174.600 -0.016 0.000 1.030 117 S CA 0.555 58.780 58.200 0.041 0.000 0.999 117 S CB -0.228 63.057 63.200 0.142 0.000 0.844 117 S HN 0.232 nan 8.310 nan 0.000 0.459 118 L N 0.958 122.186 121.223 0.008 0.000 2.012 118 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 118 L C 2.734 179.590 176.870 -0.024 0.000 1.073 118 L CA 1.437 56.268 54.840 -0.016 0.000 0.748 118 L CB -0.445 41.623 42.059 0.016 0.000 0.891 118 L HN 0.242 nan 8.230 nan 0.000 0.431 119 R N -0.020 120.468 120.500 -0.019 0.000 2.096 119 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 119 R C 2.337 178.601 176.300 -0.060 0.000 1.127 119 R CA 1.423 57.504 56.100 -0.032 0.000 0.968 119 R CB -0.118 30.167 30.300 -0.026 0.000 0.861 119 R HN 0.260 nan 8.270 nan 0.000 0.440 120 M N -0.361 119.202 119.600 -0.062 0.000 2.132 120 M HA -0.155 4.325 4.480 -0.001 0.000 0.263 120 M C 2.261 178.480 176.300 -0.135 0.000 1.065 120 M CA 1.745 56.989 55.300 -0.093 0.000 1.122 120 M CB -0.028 32.534 32.600 -0.064 0.000 1.365 120 M HN 0.190 nan 8.290 nan 0.000 0.411 121 M N -0.804 118.744 119.600 -0.086 0.000 2.132 121 M HA -0.242 4.238 4.480 -0.001 0.000 0.263 121 M C 2.239 178.490 176.300 -0.080 0.000 1.065 121 M CA 1.682 56.961 55.300 -0.035 0.000 1.122 121 M CB -0.312 32.283 32.600 -0.009 0.000 1.365 121 M HN 0.253 nan 8.290 nan 0.000 0.411 122 Q N 0.293 120.058 119.800 -0.058 0.000 2.135 122 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 122 Q C 1.668 177.596 176.000 -0.120 0.000 0.981 122 Q CA 1.544 57.318 55.803 -0.048 0.000 0.856 122 Q CB 0.074 28.794 28.738 -0.030 0.000 0.902 122 Q HN 0.551 nan 8.270 nan 0.000 0.425 123 Q N -0.344 119.351 119.800 -0.174 0.000 2.444 123 Q HA -0.004 4.335 4.340 -0.001 0.000 0.206 123 Q C -0.368 175.404 176.000 -0.380 0.000 0.948 123 Q CA 0.357 56.031 55.803 -0.215 0.000 0.946 123 Q CB 0.455 29.090 28.738 -0.172 0.000 1.027 123 Q HN 0.221 nan 8.270 nan 0.000 0.513 124 K N -0.027 119.965 120.400 -0.680 0.000 3.230 124 K HA -0.185 4.134 4.320 -0.001 0.000 0.285 124 K C -0.631 175.179 176.600 -1.317 0.000 1.196 124 K CA 0.508 55.934 56.287 -1.434 0.000 0.838 124 K CB -1.426 30.559 32.500 -0.858 0.000 1.262 124 K HN 0.224 nan 8.250 nan 0.000 0.492 125 R N 0.453 120.487 120.500 -0.777 0.000 3.171 125 R HA 0.113 4.452 4.340 -0.001 0.000 0.241 125 R C 0.749 176.920 176.300 -0.214 0.000 1.421 125 R CA -0.311 55.539 56.100 -0.416 0.000 1.444 125 R CB -0.205 29.958 30.300 -0.228 0.000 1.247 125 R HN 0.265 nan 8.270 nan 0.000 0.636 126 W N 0.759 122.060 121.300 0.002 0.000 2.354 126 W HA -0.175 4.485 4.660 0.000 0.000 0.315 126 W C 1.317 177.848 176.519 0.020 0.000 1.206 126 W CA 0.462 57.817 57.345 0.017 0.000 1.290 126 W CB -0.083 29.397 29.460 0.033 0.000 1.152 126 W HN 0.369 nan 8.180 nan 0.000 0.489 127 D N 0.317 120.855 120.400 0.230 0.000 2.123 127 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 127 D C 1.782 178.135 176.300 0.088 0.000 0.992 127 D CA 1.653 55.735 54.000 0.137 0.000 0.833 127 D CB -0.518 40.340 40.800 0.096 0.000 0.954 127 D HN 0.288 nan 8.370 nan 0.000 0.455 128 E N 0.370 120.602 120.200 0.053 0.000 2.077 128 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 128 E C 2.117 178.737 176.600 0.034 0.000 0.989 128 E CA 1.037 57.451 56.400 0.023 0.000 0.800 128 E CB -0.106 29.587 29.700 -0.011 0.000 0.746 128 E HN 0.223 nan 8.360 nan 0.000 0.452 129 A N 1.463 124.313 122.820 0.051 0.000 1.940 129 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 129 A C 2.390 180.022 177.584 0.080 0.000 1.176 129 A CA 1.752 53.818 52.037 0.049 0.000 0.631 129 A CB -0.699 18.332 19.000 0.052 0.000 0.814 129 A HN 0.302 nan 8.150 nan 0.000 0.446 130 A N -0.733 122.157 122.820 0.117 0.000 1.933 130 A HA 0.014 4.333 4.320 -0.001 0.000 0.218 130 A C 2.234 179.860 177.584 0.069 0.000 1.175 130 A CA 1.769 53.884 52.037 0.130 0.000 0.628 130 A CB -0.818 18.268 19.000 0.143 0.000 0.814 130 A HN 0.375 nan 8.150 nan 0.000 0.444 131 V N 0.991 120.928 119.914 0.039 0.000 2.358 131 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 131 V C 2.509 178.596 176.094 -0.011 0.000 1.047 131 V CA 2.038 64.334 62.300 -0.007 0.000 1.035 131 V CB -0.857 30.963 31.823 -0.004 0.000 0.658 131 V HN 0.749 nan 8.190 nan 0.000 0.452 132 N N 0.305 119.017 118.700 0.020 0.000 2.120 132 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 132 N C 1.921 177.480 175.510 0.082 0.000 1.024 132 N CA 1.427 54.493 53.050 0.027 0.000 0.852 132 N CB -0.095 38.408 38.487 0.027 0.000 1.003 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.889 122.206 121.223 0.156 0.000 2.127 133 L HA -0.146 4.193 4.340 -0.001 0.000 0.211 133 L C 2.504 179.571 176.870 0.327 0.000 1.089 133 L CA 1.255 56.307 54.840 0.352 0.000 0.757 133 L CB -0.398 41.909 42.059 0.414 0.000 0.899 133 L HN 0.195 nan 8.230 nan 0.000 0.434 134 A N -0.386 122.448 122.820 0.022 0.000 2.121 134 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 134 A C 1.263 178.690 177.584 -0.261 0.000 1.154 134 A CA 0.785 52.578 52.037 -0.407 0.000 0.679 134 A CB -0.270 18.245 19.000 -0.809 0.000 0.795 134 A HN 0.297 nan 8.150 nan 0.000 0.458 135 K N 1.775 122.133 120.400 -0.069 0.000 2.307 135 K HA 0.263 4.583 4.320 -0.001 0.000 0.240 135 K C -0.596 176.022 176.600 0.030 0.000 1.214 135 K CA 0.229 56.499 56.287 -0.028 0.000 1.149 135 K CB -0.102 32.376 32.500 -0.037 0.000 1.668 135 K HN 0.470 nan 8.250 nan 0.000 0.314 136 S N -0.896 114.881 115.700 0.128 0.000 2.550 136 S HA 0.288 4.758 4.470 -0.001 0.000 0.270 136 S C 0.545 175.296 174.600 0.251 0.000 1.145 136 S CA -1.180 57.129 58.200 0.180 0.000 0.852 136 S CB 2.071 65.504 63.200 0.389 0.000 1.119 136 S HN 0.505 nan 8.310 nan 0.000 0.465 137 R N 0.003 120.630 120.500 0.212 0.000 2.081 137 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 137 R C 1.882 178.365 176.300 0.306 0.000 1.131 137 R CA 2.033 58.261 56.100 0.213 0.000 0.960 137 R CB -0.524 29.879 30.300 0.173 0.000 0.856 137 R HN 0.802 nan 8.270 nan 0.000 0.436 138 W N 0.755 122.184 121.300 0.215 0.000 2.304 138 W HA -0.336 4.324 4.660 0.000 0.000 0.315 138 W C 1.870 178.525 176.519 0.227 0.000 1.233 138 W CA 2.113 59.601 57.345 0.239 0.000 1.261 138 W CB -0.930 28.746 29.460 0.360 0.000 1.150 138 W HN 0.246 nan 8.180 nan 0.000 0.494 139 Y N 1.408 121.722 120.300 0.024 0.000 2.200 139 Y HA -0.195 4.354 4.550 -0.001 0.000 0.290 139 Y C 2.176 177.989 175.900 -0.145 0.000 1.137 139 Y CA 2.671 60.605 58.100 -0.277 0.000 1.163 139 Y CB -0.923 37.478 38.460 -0.098 0.000 0.988 139 Y HN 0.007 nan 8.280 nan 0.000 0.518 140 N N -0.570 118.206 118.700 0.127 0.000 2.244 140 N HA -0.165 4.574 4.740 -0.001 0.000 0.183 140 N C 1.647 177.123 175.510 -0.056 0.000 1.016 140 N CA 1.282 54.351 53.050 0.033 0.000 0.866 140 N CB -0.049 38.505 38.487 0.112 0.000 0.980 140 N HN 0.346 nan 8.380 nan 0.000 0.430 141 Q N -0.473 119.314 119.800 -0.022 0.000 2.123 141 Q HA 0.053 4.392 4.340 -0.001 0.000 0.196 141 Q C 0.518 176.468 176.000 -0.084 0.000 0.958 141 Q CA 1.108 56.896 55.803 -0.025 0.000 0.841 141 Q CB -0.155 28.612 28.738 0.048 0.000 0.915 141 Q HN 0.427 nan 8.270 nan 0.000 0.455 142 T N -1.612 112.849 114.554 -0.155 0.000 3.401 142 T HA 0.306 4.655 4.350 -0.001 0.000 0.341 142 T C -2.303 172.169 174.700 -0.380 0.000 1.674 142 T CA -1.624 60.359 62.100 -0.194 0.000 1.600 142 T CB 1.346 70.161 68.868 -0.088 0.000 0.974 142 T HN -0.089 nan 8.240 nan 0.000 0.672 143 P HA -0.067 nan 4.420 nan 0.000 0.216 143 P C 1.253 178.267 177.300 -0.477 0.000 1.153 143 P CA 1.004 63.690 63.100 -0.690 0.000 0.848 143 P CB 0.221 31.530 31.700 -0.652 0.000 0.787 144 N N -0.203 118.322 118.700 -0.293 0.000 2.142 144 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 144 N C 2.003 177.403 175.510 -0.184 0.000 1.023 144 N CA 0.872 53.798 53.050 -0.207 0.000 0.852 144 N CB -0.663 37.738 38.487 -0.144 0.000 0.998 144 N HN 0.185 nan 8.380 nan 0.000 0.424 145 R N 0.872 121.274 120.500 -0.163 0.000 2.073 145 R HA 0.046 4.385 4.340 -0.001 0.000 0.229 145 R C 1.975 178.208 176.300 -0.113 0.000 1.120 145 R CA 1.164 57.217 56.100 -0.079 0.000 0.967 145 R CB -0.180 30.128 30.300 0.013 0.000 0.862 145 R HN 0.143 nan 8.270 nan 0.000 0.436 146 A N 1.499 124.093 122.820 -0.376 0.000 1.908 146 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 146 A C 1.999 179.455 177.584 -0.214 0.000 1.181 146 A CA 1.645 53.277 52.037 -0.674 0.000 0.627 146 A CB -0.337 17.845 19.000 -1.363 0.000 0.818 146 A HN 0.344 nan 8.150 nan 0.000 0.445 147 K N -0.682 119.628 120.400 -0.151 0.000 2.097 147 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 147 K C 2.311 178.910 176.600 -0.001 0.000 1.049 147 K CA 1.421 57.706 56.287 -0.004 0.000 0.933 147 K CB -0.188 32.290 32.500 -0.036 0.000 0.717 147 K HN 0.420 nan 8.250 nan 0.000 0.442 148 R N 0.405 120.864 120.500 -0.067 0.000 2.073 148 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 148 R C 2.321 178.672 176.300 0.086 0.000 1.134 148 R CA 1.348 57.377 56.100 -0.118 0.000 0.952 148 R CB -0.448 29.604 30.300 -0.412 0.000 0.850 148 R HN 0.017 nan 8.270 nan 0.000 0.433 149 V N 1.320 121.351 119.914 0.194 0.000 2.358 149 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 149 V C 2.262 178.504 176.094 0.247 0.000 1.047 149 V CA 1.579 64.028 62.300 0.249 0.000 1.035 149 V CB -0.362 31.725 31.823 0.440 0.000 0.658 149 V HN 0.271 nan 8.190 nan 0.000 0.452 150 I N 0.072 120.850 120.570 0.346 0.000 2.226 150 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 150 I C 2.514 178.775 176.117 0.240 0.000 1.100 150 I CA 1.836 63.367 61.300 0.385 0.000 1.374 150 I CB -0.575 37.611 38.000 0.310 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N -0.127 114.507 114.554 0.134 0.000 2.833 151 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 151 T C 1.869 176.580 174.700 0.019 0.000 1.054 151 T CA 1.812 63.954 62.100 0.069 0.000 1.135 151 T CB -0.249 68.639 68.868 0.034 0.000 0.869 151 T HN 0.381 nan 8.240 nan 0.000 0.466 152 T N 1.358 115.911 114.554 -0.000 0.000 2.777 152 T HA 0.024 4.374 4.350 -0.001 0.000 0.266 152 T C 1.568 176.126 174.700 -0.235 0.000 1.040 152 T CA 0.983 62.988 62.100 -0.158 0.000 1.141 152 T CB -0.475 68.278 68.868 -0.191 0.000 0.868 152 T HN 0.396 nan 8.240 nan 0.000 0.444 153 F N 0.956 120.842 119.950 -0.106 0.000 2.186 153 F HA 0.009 4.536 4.527 -0.001 0.000 0.299 153 F C 2.791 178.431 175.800 -0.266 0.000 1.090 153 F CA 0.781 58.681 58.000 -0.167 0.000 1.307 153 F CB -0.083 38.930 39.000 0.022 0.000 1.019 153 F HN -0.047 nan 8.300 nan 0.000 0.489 154 R N 0.163 120.717 120.500 0.090 0.000 2.066 154 R HA -0.149 4.191 4.340 -0.001 0.000 0.232 154 R C 2.149 178.362 176.300 -0.145 0.000 1.131 154 R CA 2.034 58.160 56.100 0.043 0.000 0.955 154 R CB -0.392 29.968 30.300 0.100 0.000 0.851 154 R HN 0.351 nan 8.270 nan 0.000 0.432 155 T N -4.537 109.914 114.554 -0.171 0.000 3.015 155 T HA 0.194 4.543 4.350 -0.001 0.000 0.250 155 T C 1.272 175.790 174.700 -0.304 0.000 1.057 155 T CA 0.515 62.501 62.100 -0.191 0.000 1.066 155 T CB 0.716 69.520 68.868 -0.106 0.000 0.959 155 T HN 0.385 nan 8.240 nan 0.000 0.488 156 G N 1.800 110.359 108.800 -0.401 0.000 2.153 156 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.252 156 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.252 156 G C 0.240 174.910 174.900 -0.383 0.000 0.994 156 G CA 0.827 45.662 45.100 -0.442 0.000 0.698 156 G HN 1.249 nan 8.290 nan 0.000 0.521 157 T N -4.734 109.622 114.554 -0.329 0.000 2.858 157 T HA 0.589 4.939 4.350 -0.001 0.000 0.285 157 T C 0.380 174.903 174.700 -0.295 0.000 1.052 157 T CA -0.457 61.473 62.100 -0.283 0.000 1.009 157 T CB 1.282 70.092 68.868 -0.097 0.000 1.241 157 T HN 0.296 nan 8.240 nan 0.000 0.542 158 W N 0.308 121.606 121.300 -0.004 0.000 3.325 158 W HA 0.252 4.912 4.660 -0.001 0.000 0.370 158 W C 0.921 177.500 176.519 0.101 0.000 1.169 158 W CA -0.570 56.807 57.345 0.053 0.000 1.874 158 W CB 0.029 29.500 29.460 0.018 0.000 1.076 158 W HN 0.715 nan 8.180 nan 0.000 0.684 159 D N 0.897 121.423 120.400 0.209 0.000 2.190 159 D HA -0.226 4.413 4.640 -0.001 0.000 0.200 159 D C 2.187 178.560 176.300 0.123 0.000 0.992 159 D CA 1.728 55.813 54.000 0.143 0.000 0.854 159 D CB -0.516 40.325 40.800 0.068 0.000 0.936 159 D HN 0.224 nan 8.370 nan 0.000 0.462 160 A N -0.502 122.388 122.820 0.118 0.000 2.119 160 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 160 A C 1.233 178.714 177.584 -0.172 0.000 1.153 160 A CA 0.705 52.710 52.037 -0.053 0.000 0.692 160 A CB -0.508 18.413 19.000 -0.132 0.000 0.799 160 A HN 0.266 nan 8.150 nan 0.000 0.458 161 Y N -0.064 120.302 120.300 0.109 0.000 2.458 161 Y HA 0.237 4.786 4.550 -0.001 0.000 0.256 161 Y C 0.828 176.752 175.900 0.041 0.000 1.159 161 Y CA -0.081 58.068 58.100 0.082 0.000 1.261 161 Y CB 0.274 38.801 38.460 0.112 0.000 1.119 161 Y HN 0.167 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.491 120.400 0.151 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.338 56.287 0.085 0.000 0.838 162 K CB 0.000 32.550 32.500 0.084 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543