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 3pde_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLINARLIAF EDQWVPALNA PLKQAILADS QDAQLAAAMT YSVLAGGKRL DATA SEQUENCE RPLLTVATMQ SLGVTFVPER HWRPVMALEL LHTYSLIHDD LPAMDNDALR DATA SEQUENCE RGEPTNHVKF GAGMATLAGD GLLTLAFQWL TATDLPATMQ AALVQALATA DATA SEQUENCE AGPSGMVAGQ AKDIQSEHVN LPLSQLRVLH KEKTGALLHY AVQAGLILGQ DATA SEQUENCE APEAQWPAYL QFADAFGLAF QIYDDILDVV SXXXXXXXXX XXDADEAKNT DATA SEQUENCE YPGKLGLIGA NQALIDTIHS GQAALQGLPT STQRDDLAAF FSYFDTER 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 L N 2.192 123.425 121.223 0.017 0.000 2.017 2 L HA 0.086 4.426 4.340 0.000 0.000 0.208 2 L C 2.441 179.318 176.870 0.012 0.000 1.073 2 L CA 1.971 56.819 54.840 0.013 0.000 0.745 2 L CB -0.319 41.747 42.059 0.012 0.000 0.894 2 L HN 0.577 nan 8.230 nan 0.000 0.432 3 I N -0.313 120.268 120.570 0.019 0.000 2.286 3 I HA -0.348 3.822 4.170 0.000 0.000 0.248 3 I C 2.341 178.464 176.117 0.010 0.000 1.115 3 I CA 1.486 62.798 61.300 0.019 0.000 1.392 3 I CB -0.201 37.825 38.000 0.043 0.000 1.065 3 I HN 0.420 nan 8.210 nan 0.000 0.418 4 N N 0.822 119.533 118.700 0.018 0.000 2.188 4 N HA -0.184 4.556 4.740 0.000 0.000 0.184 4 N C 1.926 177.437 175.510 0.002 0.000 1.018 4 N CA 1.257 54.313 53.050 0.011 0.000 0.858 4 N CB -0.008 38.489 38.487 0.017 0.000 0.989 4 N HN 0.460 nan 8.380 nan 0.000 0.426 5 A N 1.570 124.394 122.820 0.006 0.000 1.972 5 A HA -0.159 4.161 4.320 0.000 0.000 0.219 5 A C 2.211 179.800 177.584 0.008 0.000 1.169 5 A CA 1.074 53.116 52.037 0.008 0.000 0.635 5 A CB -0.601 18.404 19.000 0.010 0.000 0.810 5 A HN 0.390 nan 8.150 nan 0.000 0.446 6 R N -0.799 119.701 120.500 -0.001 0.000 2.073 6 R HA -0.126 4.214 4.340 0.000 0.000 0.234 6 R C 2.040 178.331 176.300 -0.015 0.000 1.134 6 R CA 1.746 57.843 56.100 -0.005 0.000 0.952 6 R CB -0.450 29.834 30.300 -0.026 0.000 0.850 6 R HN 0.413 nan 8.270 nan 0.000 0.433 7 L N 0.860 122.043 121.223 -0.066 0.000 2.046 7 L HA -0.145 4.195 4.340 0.000 0.000 0.208 7 L C 2.043 178.904 176.870 -0.016 0.000 1.077 7 L CA 1.629 56.394 54.840 -0.124 0.000 0.747 7 L CB -0.361 41.588 42.059 -0.184 0.000 0.896 7 L HN 0.266 nan 8.230 nan 0.000 0.432 8 I N -0.123 120.448 120.570 0.002 0.000 2.286 8 I HA -0.235 3.936 4.170 0.000 0.000 0.248 8 I C 2.613 178.754 176.117 0.039 0.000 1.115 8 I CA 1.398 62.710 61.300 0.020 0.000 1.392 8 I CB -1.674 36.335 38.000 0.014 0.000 1.065 8 I HN 0.373 nan 8.210 nan 0.000 0.418 9 A N 0.392 123.244 122.820 0.052 0.000 1.930 9 A HA -0.246 4.074 4.320 0.000 0.000 0.217 9 A C 2.258 179.912 177.584 0.116 0.000 1.175 9 A CA 1.142 53.217 52.037 0.063 0.000 0.627 9 A CB -0.963 18.073 19.000 0.060 0.000 0.815 9 A HN 0.352 nan 8.150 nan 0.000 0.443 10 F N 1.026 120.978 119.950 0.004 0.000 2.102 10 F HA -0.156 4.371 4.527 0.000 0.000 0.298 10 F C 2.215 178.091 175.800 0.126 0.000 1.105 10 F CA 2.201 60.251 58.000 0.083 0.000 1.239 10 F CB -0.282 38.698 39.000 -0.032 0.000 0.991 10 F HN 0.374 nan 8.300 nan 0.000 0.474 11 E N -0.375 119.871 120.200 0.076 0.000 2.072 11 E HA -0.201 4.149 4.350 0.000 0.000 0.191 11 E C 1.793 178.374 176.600 -0.031 0.000 0.985 11 E CA 1.271 57.670 56.400 -0.002 0.000 0.801 11 E CB -0.241 29.477 29.700 0.030 0.000 0.750 11 E HN 0.375 nan 8.360 nan 0.000 0.452 12 D N 0.432 120.819 120.400 -0.023 0.000 2.178 12 D HA -0.175 4.465 4.640 0.000 0.000 0.201 12 D C 1.849 178.088 176.300 -0.102 0.000 0.980 12 D CA 0.956 54.929 54.000 -0.044 0.000 0.842 12 D CB -0.093 40.690 40.800 -0.028 0.000 0.948 12 D HN 0.201 nan 8.370 nan 0.000 0.472 13 Q N -1.176 118.530 119.800 -0.157 0.000 2.033 13 Q HA -0.097 4.243 4.340 0.000 0.000 0.196 13 Q C 1.820 177.557 176.000 -0.437 0.000 0.970 13 Q CA 0.944 56.553 55.803 -0.324 0.000 0.828 13 Q CB -0.071 28.419 28.738 -0.413 0.000 0.895 13 Q HN 0.295 nan 8.270 nan 0.000 0.440 14 W N -0.339 120.743 121.300 -0.363 0.000 2.494 14 W HA 0.013 4.673 4.660 0.000 0.000 0.286 14 W C 2.105 178.476 176.519 -0.248 0.000 1.218 14 W CA 0.198 57.300 57.345 -0.404 0.000 1.313 14 W CB -0.043 28.984 29.460 -0.721 0.000 1.105 14 W HN -0.012 nan 8.180 nan 0.000 0.561 15 V N 1.605 121.526 119.914 0.011 0.000 2.255 15 V HA -0.264 3.856 4.120 0.000 0.000 0.247 15 V C -0.486 175.626 176.094 0.031 0.000 1.051 15 V CA 2.014 64.332 62.300 0.029 0.000 1.018 15 V CB -2.139 29.698 31.823 0.023 0.000 0.641 15 V HN -0.009 nan 8.190 nan 0.000 0.445 16 P HA -0.105 nan 4.420 nan 0.000 0.217 16 P C 1.668 178.964 177.300 -0.007 0.000 1.150 16 P CA 1.898 64.991 63.100 -0.012 0.000 0.832 16 P CB -0.145 31.526 31.700 -0.050 0.000 0.787 17 A N -0.553 122.237 122.820 -0.050 0.000 1.902 17 A HA -0.144 4.176 4.320 0.000 0.000 0.217 17 A C 2.203 179.859 177.584 0.120 0.000 1.181 17 A CA 1.408 53.417 52.037 -0.047 0.000 0.623 17 A CB -1.609 17.262 19.000 -0.216 0.000 0.818 17 A HN 0.114 nan 8.150 nan 0.000 0.443 18 L N -0.463 120.884 121.223 0.207 0.000 2.109 18 L HA -0.135 4.206 4.340 0.000 0.000 0.207 18 L C 2.173 179.338 176.870 0.492 0.000 1.086 18 L CA 0.929 56.020 54.840 0.418 0.000 0.760 18 L CB -0.526 41.673 42.059 0.233 0.000 0.910 18 L HN 0.329 nan 8.230 nan 0.000 0.437 19 N N 0.369 119.229 118.700 0.267 0.000 2.188 19 N HA -0.105 4.635 4.740 0.000 0.000 0.184 19 N C 1.912 177.545 175.510 0.205 0.000 1.018 19 N CA 1.303 54.496 53.050 0.239 0.000 0.858 19 N CB -0.284 38.286 38.487 0.137 0.000 0.989 19 N HN 0.264 nan 8.380 nan 0.000 0.426 20 A N 1.557 124.442 122.820 0.108 0.000 1.903 20 A HA -0.129 4.191 4.320 0.000 0.000 0.219 20 A C -0.380 177.174 177.584 -0.050 0.000 1.191 20 A CA 1.571 53.614 52.037 0.011 0.000 0.638 20 A CB -1.579 17.395 19.000 -0.045 0.000 0.823 20 A HN 0.280 nan 8.150 nan 0.000 0.451 21 P HA 0.146 nan 4.420 nan 0.000 0.249 21 P C 1.090 178.326 177.300 -0.106 0.000 1.229 21 P CA 0.081 62.939 63.100 -0.403 0.000 0.788 21 P CB 0.048 31.023 31.700 -1.208 0.000 1.072 22 L N 0.016 121.393 121.223 0.257 0.000 1.994 22 L HA -0.181 4.160 4.340 0.000 0.000 0.208 22 L C 2.572 179.643 176.870 0.336 0.000 1.071 22 L CA 1.676 56.816 54.840 0.500 0.000 0.745 22 L CB -0.657 41.672 42.059 0.450 0.000 0.892 22 L HN -0.034 nan 8.230 nan 0.000 0.431 23 K N -0.005 120.515 120.400 0.199 0.000 2.032 23 K HA -0.253 4.067 4.320 0.000 0.000 0.209 23 K C 2.148 178.831 176.600 0.137 0.000 1.048 23 K CA 1.753 58.132 56.287 0.153 0.000 0.927 23 K CB -0.033 32.531 32.500 0.106 0.000 0.712 23 K HN 0.315 nan 8.250 nan 0.000 0.441 24 Q N -0.314 119.540 119.800 0.090 0.000 2.079 24 Q HA -0.112 4.229 4.340 0.000 0.000 0.200 24 Q C 2.090 178.148 176.000 0.097 0.000 0.974 24 Q CA 1.530 57.367 55.803 0.058 0.000 0.840 24 Q CB -0.124 28.608 28.738 -0.009 0.000 0.898 24 Q HN 0.428 nan 8.270 nan 0.000 0.430 25 A N 0.803 123.709 122.820 0.143 0.000 1.877 25 A HA -0.174 4.146 4.320 0.000 0.000 0.216 25 A C 2.050 179.891 177.584 0.429 0.000 1.186 25 A CA 1.202 53.383 52.037 0.241 0.000 0.620 25 A CB -0.645 18.526 19.000 0.285 0.000 0.822 25 A HN 0.310 nan 8.150 nan 0.000 0.443 26 I N -0.827 120.022 120.570 0.466 0.000 2.226 26 I HA -0.229 3.941 4.170 0.000 0.000 0.245 26 I C 2.417 178.657 176.117 0.206 0.000 1.100 26 I CA 1.152 62.657 61.300 0.343 0.000 1.374 26 I CB -0.248 37.884 38.000 0.219 0.000 1.057 26 I HN 0.378 nan 8.210 nan 0.000 0.413 27 L N 1.148 122.469 121.223 0.164 0.000 2.056 27 L HA -0.112 4.228 4.340 0.000 0.000 0.207 27 L C 2.544 179.477 176.870 0.105 0.000 1.078 27 L CA 2.055 56.962 54.840 0.111 0.000 0.749 27 L CB -0.794 41.318 42.059 0.088 0.000 0.901 27 L HN 0.182 nan 8.230 nan 0.000 0.433 28 A N -1.163 121.728 122.820 0.119 0.000 1.972 28 A HA -0.187 4.133 4.320 0.000 0.000 0.219 28 A C 1.720 179.376 177.584 0.120 0.000 1.169 28 A CA 1.869 53.966 52.037 0.100 0.000 0.635 28 A CB -0.609 18.443 19.000 0.086 0.000 0.810 28 A HN 0.532 nan 8.150 nan 0.000 0.446 29 D N -0.296 120.209 120.400 0.175 0.000 2.340 29 D HA 0.177 4.817 4.640 0.000 0.000 0.217 29 D C -0.149 176.221 176.300 0.117 0.000 1.081 29 D CA 0.293 54.403 54.000 0.183 0.000 0.842 29 D CB 0.339 41.334 40.800 0.325 0.000 0.934 29 D HN 0.277 nan 8.370 nan 0.000 0.511 30 S N -0.023 115.731 115.700 0.091 0.000 2.607 30 S HA 0.375 4.845 4.470 0.000 0.000 0.303 30 S C 0.583 175.211 174.600 0.046 0.000 1.086 30 S CA -0.696 57.538 58.200 0.056 0.000 0.995 30 S CB 2.540 65.767 63.200 0.045 0.000 1.084 30 S HN -0.072 nan 8.310 nan 0.000 0.507 31 Q N 0.973 120.793 119.800 0.033 0.000 2.110 31 Q HA 0.278 4.619 4.340 0.000 0.000 0.232 31 Q C -1.257 174.757 176.000 0.023 0.000 0.810 31 Q CA 0.087 55.907 55.803 0.029 0.000 1.083 31 Q CB 0.753 29.507 28.738 0.026 0.000 1.193 31 Q HN 0.713 nan 8.270 nan 0.000 0.471 32 D N -0.886 119.527 120.400 0.021 0.000 2.855 32 D HA 0.432 5.072 4.640 0.000 0.000 0.241 32 D C 0.395 176.707 176.300 0.020 0.000 1.277 32 D CA -0.158 53.853 54.000 0.018 0.000 0.918 32 D CB 1.408 42.215 40.800 0.011 0.000 1.462 32 D HN -0.006 nan 8.370 nan 0.000 0.559 33 A N 3.109 125.946 122.820 0.027 0.000 1.969 33 A HA -0.165 4.155 4.320 0.000 0.000 0.218 33 A C 1.841 179.446 177.584 0.036 0.000 1.169 33 A CA 1.397 53.455 52.037 0.035 0.000 0.635 33 A CB -0.345 18.679 19.000 0.040 0.000 0.810 33 A HN 0.576 nan 8.150 nan 0.000 0.445 34 Q N -0.766 119.054 119.800 0.033 0.000 2.096 34 Q HA -0.036 4.304 4.340 0.000 0.000 0.197 34 Q C 1.860 177.836 176.000 -0.040 0.000 0.964 34 Q CA 1.368 57.195 55.803 0.040 0.000 0.838 34 Q CB -0.443 28.332 28.738 0.062 0.000 0.906 34 Q HN 0.500 nan 8.270 nan 0.000 0.444 35 L N 0.194 121.391 121.223 -0.043 0.000 2.042 35 L HA -0.085 4.255 4.340 0.000 0.000 0.210 35 L C 2.046 178.859 176.870 -0.094 0.000 1.076 35 L CA 2.308 57.098 54.840 -0.083 0.000 0.749 35 L CB -1.047 40.988 42.059 -0.040 0.000 0.893 35 L HN 0.241 nan 8.230 nan 0.000 0.432 36 A N -0.571 122.227 122.820 -0.037 0.000 1.902 36 A HA -0.107 4.213 4.320 0.000 0.000 0.217 36 A C 2.458 180.034 177.584 -0.013 0.000 1.181 36 A CA 1.844 53.876 52.037 -0.008 0.000 0.623 36 A CB -1.212 17.807 19.000 0.032 0.000 0.818 36 A HN 0.584 nan 8.150 nan 0.000 0.443 37 A N -0.179 122.635 122.820 -0.010 0.000 1.902 37 A HA 0.135 4.455 4.320 0.000 0.000 0.217 37 A C 2.495 180.012 177.584 -0.112 0.000 1.181 37 A CA 2.199 54.259 52.037 0.038 0.000 0.623 37 A CB -0.967 18.119 19.000 0.143 0.000 0.818 37 A HN 1.044 nan 8.150 nan 0.000 0.443 38 A N -0.629 121.876 122.820 -0.525 0.000 1.898 38 A HA -0.053 4.267 4.320 0.000 0.000 0.216 38 A C 2.265 179.649 177.584 -0.334 0.000 1.181 38 A CA 1.664 53.067 52.037 -1.056 0.000 0.620 38 A CB -0.527 17.749 19.000 -1.208 0.000 0.819 38 A HN 0.522 nan 8.150 nan 0.000 0.442 39 M N -0.687 118.804 119.600 -0.182 0.000 2.080 39 M HA -0.141 4.339 4.480 0.000 0.000 0.260 39 M C 2.208 178.507 176.300 -0.002 0.000 1.068 39 M CA 2.108 57.364 55.300 -0.073 0.000 1.109 39 M CB -0.868 31.688 32.600 -0.073 0.000 1.342 39 M HN 0.413 nan 8.290 nan 0.000 0.405 40 T N -0.505 114.071 114.554 0.036 0.000 2.867 40 T HA -0.176 4.174 4.350 0.000 0.000 0.268 40 T C 1.515 176.295 174.700 0.135 0.000 1.057 40 T CA 1.149 63.305 62.100 0.092 0.000 1.136 40 T CB -0.456 68.481 68.868 0.114 0.000 0.874 40 T HN 0.389 nan 8.240 nan 0.000 0.466 41 Y N 2.234 122.571 120.300 0.062 0.000 2.128 41 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 41 Y C 2.586 178.547 175.900 0.101 0.000 1.154 41 Y CA 1.465 59.646 58.100 0.135 0.000 1.149 41 Y CB -0.525 38.120 38.460 0.308 0.000 0.976 41 Y HN 0.095 nan 8.280 nan 0.000 0.505 42 S N -0.736 114.984 115.700 0.033 0.000 2.406 42 S HA -0.130 4.340 4.470 0.000 0.000 0.228 42 S C 2.084 176.635 174.600 -0.081 0.000 1.020 42 S CA 1.160 59.310 58.200 -0.084 0.000 0.965 42 S CB -0.483 62.737 63.200 0.033 0.000 0.798 42 S HN 0.330 nan 8.310 nan 0.000 0.488 43 V N 1.800 121.699 119.914 -0.025 0.000 2.358 43 V HA -0.038 4.082 4.120 0.000 0.000 0.246 43 V C 1.842 177.941 176.094 0.009 0.000 1.047 43 V CA 1.388 63.688 62.300 0.001 0.000 1.035 43 V CB -0.500 31.343 31.823 0.032 0.000 0.658 43 V HN 0.445 nan 8.190 nan 0.000 0.452 44 L N -0.238 120.984 121.223 -0.002 0.000 2.567 44 L HA 0.187 4.527 4.340 0.000 0.000 0.225 44 L C 2.469 179.309 176.870 -0.049 0.000 1.119 44 L CA 0.612 55.457 54.840 0.008 0.000 0.871 44 L CB -0.528 41.561 42.059 0.051 0.000 1.036 44 L HN 0.317 nan 8.230 nan 0.000 0.459 45 A N 0.347 123.078 122.820 -0.149 0.000 2.019 45 A HA 0.244 4.564 4.320 0.000 0.000 0.219 45 A C 1.301 178.836 177.584 -0.082 0.000 1.164 45 A CA 1.533 53.451 52.037 -0.198 0.000 0.644 45 A CB -0.235 18.550 19.000 -0.358 0.000 0.805 45 A HN 0.477 nan 8.150 nan 0.000 0.449 46 G N -3.952 104.824 108.800 -0.040 0.000 2.367 46 G HA2 0.567 4.527 3.960 0.000 0.000 0.272 46 G HA3 0.567 4.527 3.960 0.000 0.000 0.272 46 G C -0.038 174.882 174.900 0.033 0.000 1.271 46 G CA 0.178 45.282 45.100 0.006 0.000 0.893 46 G HN 2.084 nan 8.290 nan 0.000 0.485 47 G N -1.113 107.724 108.800 0.061 0.000 2.931 47 G HA2 0.317 4.277 3.960 0.000 0.000 0.675 47 G HA3 0.317 4.277 3.960 0.000 0.000 0.675 47 G C 0.113 175.068 174.900 0.091 0.000 1.339 47 G CA 0.411 45.568 45.100 0.095 0.000 0.866 47 G HN 0.836 nan 8.290 nan 0.000 0.616 48 K N 0.824 121.286 120.400 0.104 0.000 2.439 48 K HA 0.030 4.350 4.320 0.000 0.000 0.197 48 K C 1.420 178.052 176.600 0.053 0.000 1.041 48 K CA 0.521 56.860 56.287 0.085 0.000 0.970 48 K CB -0.073 32.489 32.500 0.104 0.000 0.773 48 K HN 0.507 nan 8.250 nan 0.000 0.479 49 R N -0.138 120.387 120.500 0.042 0.000 3.641 49 R HA -0.205 4.135 4.340 0.000 0.000 0.286 49 R C 0.739 177.023 176.300 -0.026 0.000 1.153 49 R CA 0.453 56.560 56.100 0.012 0.000 0.775 49 R CB -2.813 27.506 30.300 0.032 0.000 1.215 49 R HN 0.322 nan 8.270 nan 0.000 0.474 50 L N -0.343 120.841 121.223 -0.065 0.000 2.131 50 L HA -0.158 4.183 4.340 0.000 0.000 0.210 50 L C 2.594 179.364 176.870 -0.166 0.000 1.092 50 L CA 1.867 56.661 54.840 -0.077 0.000 0.759 50 L CB -0.219 41.755 42.059 -0.142 0.000 0.903 50 L HN 0.276 nan 8.230 nan 0.000 0.435 51 R N -0.050 120.313 120.500 -0.227 0.000 2.055 51 R HA -0.099 4.241 4.340 0.000 0.000 0.228 51 R C -0.387 175.801 176.300 -0.187 0.000 1.143 51 R CA 1.446 57.399 56.100 -0.245 0.000 0.945 51 R CB -1.455 28.688 30.300 -0.260 0.000 0.841 51 R HN 0.321 nan 8.270 nan 0.000 0.429 52 P HA -0.136 nan 4.420 nan 0.000 0.220 52 P C 1.192 178.410 177.300 -0.136 0.000 1.148 52 P CA 1.259 64.286 63.100 -0.121 0.000 0.803 52 P CB -0.002 31.646 31.700 -0.087 0.000 0.782 53 L N -0.976 120.205 121.223 -0.070 0.000 2.046 53 L HA -0.153 4.187 4.340 0.000 0.000 0.208 53 L C 2.817 179.722 176.870 0.059 0.000 1.077 53 L CA 1.255 56.136 54.840 0.068 0.000 0.747 53 L CB -0.978 41.239 42.059 0.264 0.000 0.896 53 L HN -0.086 nan 8.230 nan 0.000 0.432 54 L N -0.860 120.218 121.223 -0.242 0.000 2.046 54 L HA -0.213 4.127 4.340 0.000 0.000 0.208 54 L C 2.640 179.268 176.870 -0.403 0.000 1.077 54 L CA 1.541 56.022 54.840 -0.597 0.000 0.747 54 L CB -0.773 40.836 42.059 -0.751 0.000 0.896 54 L HN 0.288 nan 8.230 nan 0.000 0.432 55 T N -0.685 113.678 114.554 -0.319 0.000 2.652 55 T HA -0.190 4.160 4.350 0.000 0.000 0.267 55 T C 1.968 176.502 174.700 -0.277 0.000 1.039 55 T CA 1.575 63.492 62.100 -0.305 0.000 1.153 55 T CB -0.354 68.362 68.868 -0.253 0.000 0.863 55 T HN 0.064 nan 8.240 nan 0.000 0.428 56 V N 1.789 121.546 119.914 -0.262 0.000 2.295 56 V HA -0.192 3.929 4.120 0.000 0.000 0.246 56 V C 2.933 178.884 176.094 -0.239 0.000 1.049 56 V CA 1.766 63.864 62.300 -0.336 0.000 1.024 56 V CB -1.311 30.102 31.823 -0.683 0.000 0.648 56 V HN 0.556 nan 8.190 nan 0.000 0.447 57 A N -0.312 122.431 122.820 -0.128 0.000 1.908 57 A HA -0.253 4.067 4.320 0.000 0.000 0.218 57 A C 2.395 179.839 177.584 -0.233 0.000 1.181 57 A CA 2.677 54.591 52.037 -0.205 0.000 0.627 57 A CB -1.013 17.855 19.000 -0.220 0.000 0.818 57 A HN 0.526 nan 8.150 nan 0.000 0.445 58 T N 0.849 115.236 114.554 -0.278 0.000 2.737 58 T HA -0.184 4.166 4.350 0.000 0.000 0.265 58 T C 2.043 176.558 174.700 -0.309 0.000 1.038 58 T CA 1.984 63.901 62.100 -0.305 0.000 1.144 58 T CB -0.465 68.159 68.868 -0.408 0.000 0.866 58 T HN 0.738 nan 8.240 nan 0.000 0.434 59 M N 1.077 120.501 119.600 -0.294 0.000 2.117 59 M HA -0.100 4.380 4.480 0.000 0.000 0.262 59 M C 2.131 178.326 176.300 -0.175 0.000 1.065 59 M CA 1.741 56.886 55.300 -0.260 0.000 1.114 59 M CB -0.720 31.716 32.600 -0.272 0.000 1.361 59 M HN 0.126 nan 8.290 nan 0.000 0.408 60 Q N 1.185 120.900 119.800 -0.141 0.000 2.230 60 Q HA -0.072 4.269 4.340 0.000 0.000 0.202 60 Q C 2.426 178.393 176.000 -0.056 0.000 0.963 60 Q CA 1.735 57.498 55.803 -0.066 0.000 0.866 60 Q CB -0.157 28.569 28.738 -0.019 0.000 0.931 60 Q HN 0.836 nan 8.270 nan 0.000 0.452 61 S N 0.559 116.207 115.700 -0.085 0.000 2.442 61 S HA -0.073 4.397 4.470 0.000 0.000 0.236 61 S C 1.711 176.299 174.600 -0.019 0.000 1.007 61 S CA 0.729 58.901 58.200 -0.047 0.000 0.965 61 S CB -0.191 62.991 63.200 -0.031 0.000 0.773 61 S HN 0.314 nan 8.310 nan 0.000 0.504 62 L N 0.729 121.912 121.223 -0.067 0.000 2.592 62 L HA 0.381 4.721 4.340 0.000 0.000 0.227 62 L C 1.717 178.565 176.870 -0.037 0.000 1.127 62 L CA 0.342 55.145 54.840 -0.062 0.000 0.884 62 L CB -0.237 41.730 42.059 -0.153 0.000 1.065 62 L HN 0.575 nan 8.230 nan 0.000 0.457 63 G N 0.165 108.948 108.800 -0.028 0.000 2.131 63 G HA2 -0.213 3.747 3.960 0.000 0.000 0.223 63 G HA3 -0.213 3.747 3.960 0.000 0.000 0.223 63 G C -0.050 174.850 174.900 -0.000 0.000 0.990 63 G CA -0.151 44.946 45.100 -0.005 0.000 0.671 63 G HN 0.075 nan 8.290 nan 0.000 0.521 64 V N 1.287 121.187 119.914 -0.023 0.000 2.334 64 V HA 0.631 4.751 4.120 0.000 0.000 0.281 64 V C 0.804 176.899 176.094 0.002 0.000 1.016 64 V CA 0.100 62.392 62.300 -0.014 0.000 0.832 64 V CB 1.466 33.255 31.823 -0.056 0.000 0.999 64 V HN 0.376 nan 8.190 nan 0.000 0.439 65 T N 5.092 119.688 114.554 0.070 0.000 2.907 65 T HA 0.354 4.705 4.350 0.000 0.000 0.298 65 T C -0.350 174.470 174.700 0.199 0.000 1.017 65 T CA -0.184 62.002 62.100 0.143 0.000 1.118 65 T CB 0.077 69.043 68.868 0.163 0.000 0.948 65 T HN 0.412 nan 8.240 nan 0.000 0.531 66 F N 5.797 125.809 119.950 0.104 0.000 2.543 66 F HA 0.432 4.959 4.527 0.000 0.000 0.375 66 F C -0.478 175.528 175.800 0.344 0.000 1.075 66 F CA -0.208 57.904 58.000 0.186 0.000 1.225 66 F CB 0.396 39.487 39.000 0.151 0.000 1.099 66 F HN 0.207 nan 8.300 nan 0.000 0.561 67 V N 9.631 129.574 119.914 0.047 0.000 2.378 67 V HA 0.205 4.325 4.120 0.000 0.000 0.288 67 V C -1.732 174.119 176.094 -0.405 0.000 1.016 67 V CA -1.357 60.879 62.300 -0.106 0.000 0.840 67 V CB 1.464 33.222 31.823 -0.109 0.000 0.994 67 V HN 0.648 nan 8.190 nan 0.000 0.431 68 P HA -0.131 nan 4.420 nan 0.000 0.215 68 P C 1.287 178.512 177.300 -0.125 0.000 1.153 68 P CA 1.136 64.162 63.100 -0.123 0.000 0.853 68 P CB 0.453 32.187 31.700 0.057 0.000 0.788 69 E N -0.923 119.192 120.200 -0.142 0.000 2.204 69 E HA -0.147 4.203 4.350 0.000 0.000 0.195 69 E C 2.034 178.524 176.600 -0.184 0.000 0.990 69 E CA 1.106 57.425 56.400 -0.135 0.000 0.821 69 E CB -0.310 29.319 29.700 -0.117 0.000 0.750 69 E HN 0.260 nan 8.360 nan 0.000 0.477 70 R N -1.370 118.936 120.500 -0.323 0.000 2.123 70 R HA 0.152 4.492 4.340 0.000 0.000 0.209 70 R C 1.417 177.454 176.300 -0.437 0.000 1.078 70 R CA 0.910 56.734 56.100 -0.461 0.000 1.028 70 R CB 0.081 29.910 30.300 -0.785 0.000 0.939 70 R HN 0.303 nan 8.270 nan 0.000 0.463 71 H N -2.405 116.498 119.070 -0.279 0.000 2.855 71 H HA 0.018 4.574 4.556 0.000 0.000 0.259 71 H C 1.196 176.427 175.328 -0.161 0.000 0.972 71 H CA -0.179 55.679 56.048 -0.315 0.000 1.213 71 H CB 0.298 29.705 29.762 -0.592 0.000 1.451 71 H HN 0.188 nan 8.280 nan 0.000 0.484 72 W N 2.409 123.607 121.300 -0.169 0.000 2.355 72 W HA -0.118 4.542 4.660 0.000 0.000 0.309 72 W C 2.102 178.653 176.519 0.054 0.000 1.206 72 W CA 1.489 58.918 57.345 0.140 0.000 1.284 72 W CB 0.048 29.584 29.460 0.127 0.000 1.145 72 W HN -0.077 nan 8.180 nan 0.000 0.502 73 R N -0.357 120.120 120.500 -0.038 0.000 2.070 73 R HA -0.137 4.203 4.340 0.000 0.000 0.233 73 R C -0.344 175.908 176.300 -0.080 0.000 1.137 73 R CA 2.237 58.135 56.100 -0.338 0.000 0.945 73 R CB -1.725 28.365 30.300 -0.351 0.000 0.845 73 R HN 0.143 nan 8.270 nan 0.000 0.430 74 P HA -0.122 nan 4.420 nan 0.000 0.215 74 P C 1.296 178.621 177.300 0.042 0.000 1.153 74 P CA 1.084 64.220 63.100 0.061 0.000 0.853 74 P CB 0.078 31.823 31.700 0.075 0.000 0.788 75 V N -0.882 119.042 119.914 0.016 0.000 2.307 75 V HA -0.209 3.912 4.120 0.000 0.000 0.245 75 V C 2.224 178.274 176.094 -0.073 0.000 1.045 75 V CA 1.657 63.956 62.300 -0.002 0.000 1.024 75 V CB -1.013 30.872 31.823 0.105 0.000 0.651 75 V HN 0.108 nan 8.190 nan 0.000 0.449 76 M N -0.437 119.036 119.600 -0.212 0.000 2.562 76 M HA 0.090 4.570 4.480 0.000 0.000 0.257 76 M C 2.274 178.573 176.300 -0.002 0.000 1.099 76 M CA 1.155 56.337 55.300 -0.198 0.000 1.099 76 M CB -1.421 30.843 32.600 -0.559 0.000 1.427 76 M HN 0.394 nan 8.290 nan 0.000 0.489 77 A N 0.703 123.568 122.820 0.075 0.000 1.917 77 A HA -0.194 4.126 4.320 0.000 0.000 0.219 77 A C 2.165 179.680 177.584 -0.115 0.000 1.182 77 A CA 1.465 53.496 52.037 -0.011 0.000 0.633 77 A CB -0.855 18.145 19.000 -0.000 0.000 0.819 77 A HN 0.432 nan 8.150 nan 0.000 0.448 78 L N -0.270 120.928 121.223 -0.042 0.000 2.083 78 L HA -0.134 4.206 4.340 0.000 0.000 0.209 78 L C 2.157 179.018 176.870 -0.016 0.000 1.083 78 L CA 2.726 57.553 54.840 -0.022 0.000 0.752 78 L CB -0.634 41.483 42.059 0.097 0.000 0.899 78 L HN 0.470 nan 8.230 nan 0.000 0.433 79 E N -0.588 119.602 120.200 -0.016 0.000 2.107 79 E HA -0.147 4.203 4.350 0.000 0.000 0.191 79 E C 2.138 178.737 176.600 -0.002 0.000 0.982 79 E CA 1.264 57.681 56.400 0.027 0.000 0.809 79 E CB -0.309 29.405 29.700 0.023 0.000 0.756 79 E HN 0.570 nan 8.360 nan 0.000 0.459 80 L N 0.068 121.229 121.223 -0.104 0.000 2.046 80 L HA -0.153 4.188 4.340 0.000 0.000 0.208 80 L C 2.608 179.420 176.870 -0.097 0.000 1.077 80 L CA 1.167 55.898 54.840 -0.181 0.000 0.747 80 L CB -0.537 41.275 42.059 -0.411 0.000 0.896 80 L HN 0.245 nan 8.230 nan 0.000 0.432 81 L N -0.761 120.414 121.223 -0.080 0.000 2.027 81 L HA -0.253 4.087 4.340 0.000 0.000 0.206 81 L C 2.750 179.679 176.870 0.098 0.000 1.074 81 L CA 1.325 56.196 54.840 0.052 0.000 0.745 81 L CB -0.336 41.681 42.059 -0.071 0.000 0.898 81 L HN 0.281 nan 8.230 nan 0.000 0.433 82 H N -0.401 118.636 119.070 -0.054 0.000 2.319 82 H HA -0.209 4.347 4.556 0.000 0.000 0.297 82 H C 2.001 177.274 175.328 -0.092 0.000 1.097 82 H CA 2.539 58.539 56.048 -0.081 0.000 1.285 82 H CB -0.470 29.251 29.762 -0.068 0.000 1.368 82 H HN 0.306 nan 8.280 nan 0.000 0.495 83 T N 0.287 114.717 114.554 -0.206 0.000 2.746 83 T HA -0.230 4.120 4.350 0.000 0.000 0.267 83 T C 1.694 176.284 174.700 -0.184 0.000 1.039 83 T CA 1.540 63.505 62.100 -0.225 0.000 1.142 83 T CB -0.837 67.974 68.868 -0.096 0.000 0.866 83 T HN 0.623 nan 8.240 nan 0.000 0.444 84 Y N 3.292 123.470 120.300 -0.203 0.000 2.114 84 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 84 Y C 2.578 178.329 175.900 -0.248 0.000 1.165 84 Y CA 1.671 59.623 58.100 -0.247 0.000 1.148 84 Y CB -1.109 37.184 38.460 -0.278 0.000 0.972 84 Y HN 0.277 nan 8.280 nan 0.000 0.504 85 S N 0.704 115.784 115.700 -1.034 0.000 2.382 85 S HA -0.202 4.268 4.470 0.000 0.000 0.228 85 S C 1.957 176.297 174.600 -0.434 0.000 1.027 85 S CA 1.592 59.215 58.200 -0.962 0.000 0.991 85 S CB -1.153 61.681 63.200 -0.610 0.000 0.823 85 S HN 0.596 nan 8.310 nan 0.000 0.469 86 L N 0.574 121.590 121.223 -0.345 0.000 2.056 86 L HA 0.014 4.354 4.340 0.000 0.000 0.207 86 L C 2.672 179.507 176.870 -0.058 0.000 1.078 86 L CA 1.240 55.969 54.840 -0.184 0.000 0.749 86 L CB -0.672 41.258 42.059 -0.214 0.000 0.901 86 L HN 0.304 nan 8.230 nan 0.000 0.433 87 I N -0.740 119.808 120.570 -0.037 0.000 2.179 87 I HA -0.333 3.837 4.170 0.000 0.000 0.242 87 I C 2.517 178.767 176.117 0.221 0.000 1.088 87 I CA 1.528 62.899 61.300 0.118 0.000 1.357 87 I CB -0.469 37.620 38.000 0.148 0.000 1.051 87 I HN 0.312 nan 8.210 nan 0.000 0.409 88 H N -0.517 118.544 119.070 -0.015 0.000 2.395 88 H HA -0.187 4.369 4.556 0.000 0.000 0.299 88 H C 1.814 177.129 175.328 -0.022 0.000 1.070 88 H CA 1.291 57.339 56.048 0.001 0.000 1.356 88 H CB 0.071 29.843 29.762 0.017 0.000 1.401 88 H HN 0.358 nan 8.280 nan 0.000 0.524 89 D N 0.483 120.926 120.400 0.073 0.000 2.144 89 D HA -0.146 4.494 4.640 0.000 0.000 0.199 89 D C 1.435 177.762 176.300 0.046 0.000 0.984 89 D CA 1.235 55.254 54.000 0.032 0.000 0.834 89 D CB 0.012 40.811 40.800 -0.001 0.000 0.955 89 D HN 0.227 nan 8.370 nan 0.000 0.465 90 D N -0.282 120.170 120.400 0.087 0.000 2.347 90 D HA 0.008 4.649 4.640 0.000 0.000 0.215 90 D C 0.566 176.918 176.300 0.086 0.000 0.976 90 D CA 0.067 54.154 54.000 0.146 0.000 0.884 90 D CB -0.049 40.894 40.800 0.239 0.000 0.915 90 D HN 0.339 nan 8.370 nan 0.000 0.526 91 L N 1.250 122.443 121.223 -0.050 0.000 2.499 91 L HA -0.033 4.307 4.340 0.000 0.000 0.281 91 L C -0.972 175.695 176.870 -0.339 0.000 1.234 91 L CA -1.036 53.606 54.840 -0.331 0.000 0.839 91 L CB 0.136 42.082 42.059 -0.188 0.000 1.104 91 L HN -0.187 nan 8.230 nan 0.000 0.500 92 P HA -0.227 nan 4.420 nan 0.000 0.217 92 P C 1.024 178.253 177.300 -0.118 0.000 1.151 92 P CA 1.706 64.674 63.100 -0.219 0.000 0.849 92 P CB 0.166 31.759 31.700 -0.179 0.000 0.787 93 A N -2.695 120.055 122.820 -0.116 0.000 2.119 93 A HA -0.027 4.293 4.320 0.000 0.000 0.216 93 A C 1.812 179.363 177.584 -0.055 0.000 1.152 93 A CA 1.124 53.117 52.037 -0.073 0.000 0.708 93 A CB -0.704 18.253 19.000 -0.073 0.000 0.805 93 A HN 0.071 nan 8.150 nan 0.000 0.460 94 M N -1.517 118.046 119.600 -0.062 0.000 2.368 94 M HA 0.174 4.654 4.480 0.000 0.000 0.146 94 M C 0.597 176.883 176.300 -0.023 0.000 1.502 94 M CA 0.330 55.610 55.300 -0.034 0.000 1.424 94 M CB -0.956 31.631 32.600 -0.022 0.000 0.768 94 M HN 0.070 nan 8.290 nan 0.000 0.541 95 D N 0.424 120.819 120.400 -0.009 0.000 2.289 95 D HA 0.001 4.641 4.640 0.000 0.000 0.207 95 D C 0.123 176.434 176.300 0.018 0.000 0.966 95 D CA 0.552 54.557 54.000 0.008 0.000 0.868 95 D CB -0.327 40.488 40.800 0.025 0.000 0.943 95 D HN 0.422 nan 8.370 nan 0.000 0.514 96 N N 1.549 120.250 118.700 0.003 0.000 2.727 96 N HA -0.166 4.574 4.740 0.000 0.000 0.251 96 N C -1.608 173.966 175.510 0.106 0.000 1.040 96 N CA 0.340 53.400 53.050 0.016 0.000 0.712 96 N CB -0.943 37.545 38.487 0.000 0.000 0.912 96 N HN 0.028 nan 8.380 nan 0.000 0.545 97 D N -0.692 119.809 120.400 0.168 0.000 2.193 97 D HA 0.595 5.235 4.640 0.000 0.000 0.249 97 D C 1.094 177.494 176.300 0.166 0.000 1.034 97 D CA 0.238 54.326 54.000 0.147 0.000 0.902 97 D CB 1.178 42.046 40.800 0.113 0.000 1.182 97 D HN 0.301 nan 8.370 nan 0.000 0.436 98 A N 1.944 124.815 122.820 0.086 0.000 2.095 98 A HA 0.233 4.553 4.320 0.000 0.000 0.212 98 A C 0.395 177.984 177.584 0.009 0.000 1.162 98 A CA 0.453 52.511 52.037 0.035 0.000 0.753 98 A CB 0.084 19.105 19.000 0.035 0.000 0.840 98 A HN 0.476 nan 8.150 nan 0.000 0.468 99 L N -0.336 120.905 121.223 0.029 0.000 2.408 99 L HA 0.675 5.015 4.340 0.000 0.000 0.268 99 L C -0.592 176.299 176.870 0.034 0.000 0.986 99 L CA -0.951 53.906 54.840 0.028 0.000 0.820 99 L CB 2.248 44.323 42.059 0.026 0.000 1.303 99 L HN 0.221 nan 8.230 nan 0.000 0.411 100 R N 2.070 122.588 120.500 0.029 0.000 2.564 100 R HA 0.490 4.830 4.340 0.000 0.000 0.284 100 R C -0.609 175.689 176.300 -0.003 0.000 1.031 100 R CA -0.680 55.433 56.100 0.021 0.000 0.904 100 R CB 1.180 31.496 30.300 0.027 0.000 1.199 100 R HN 0.529 nan 8.270 nan 0.000 0.443 101 R N 3.253 123.756 120.500 0.006 0.000 3.525 101 R HA -0.207 4.133 4.340 0.000 0.000 0.276 101 R C 0.576 176.871 176.300 -0.009 0.000 1.116 101 R CA 1.118 57.217 56.100 -0.001 0.000 0.745 101 R CB -1.774 28.510 30.300 -0.028 0.000 1.185 101 R HN 1.250 nan 8.270 nan 0.000 0.454 102 G N -1.297 107.507 108.800 0.007 0.000 2.184 102 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 102 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 102 G C -0.070 174.837 174.900 0.012 0.000 0.975 102 G CA 0.812 45.918 45.100 0.010 0.000 0.642 102 G HN 0.404 nan 8.290 nan 0.000 0.536 103 E N -0.218 119.986 120.200 0.008 0.000 2.392 103 E HA 0.493 4.843 4.350 0.000 0.000 0.269 103 E C -2.808 173.841 176.600 0.081 0.000 0.924 103 E CA -2.082 54.344 56.400 0.043 0.000 0.784 103 E CB 1.538 31.236 29.700 -0.003 0.000 1.292 103 E HN -0.001 nan 8.360 nan 0.000 0.447 104 P HA -0.006 nan 4.420 nan 0.000 0.266 104 P C -0.094 177.294 177.300 0.146 0.000 1.195 104 P CA 0.240 63.393 63.100 0.089 0.000 0.768 104 P CB 0.162 31.888 31.700 0.044 0.000 0.838 105 T N -0.638 113.920 114.554 0.007 0.000 2.795 105 T HA -0.005 4.345 4.350 0.000 0.000 0.314 105 T C 1.360 176.086 174.700 0.044 0.000 1.069 105 T CA -0.416 61.675 62.100 -0.014 0.000 1.071 105 T CB 0.280 69.023 68.868 -0.209 0.000 0.988 105 T HN 0.353 nan 8.240 nan 0.000 0.543 106 N N 1.137 119.952 118.700 0.192 0.000 2.104 106 N HA -0.218 4.522 4.740 0.000 0.000 0.190 106 N C 1.792 177.454 175.510 0.252 0.000 1.024 106 N CA 2.129 55.395 53.050 0.360 0.000 0.853 106 N CB -0.455 38.238 38.487 0.343 0.000 1.008 106 N HN 0.955 nan 8.380 nan 0.000 0.424 107 H N -1.380 117.808 119.070 0.196 0.000 2.495 107 H HA 0.118 4.675 4.556 0.000 0.000 0.287 107 H C 2.069 177.445 175.328 0.080 0.000 1.033 107 H CA 0.693 56.822 56.048 0.135 0.000 1.307 107 H CB -0.311 29.506 29.762 0.092 0.000 1.401 107 H HN -0.061 nan 8.280 nan 0.000 0.555 108 V N 0.764 120.501 119.914 -0.296 0.000 2.379 108 V HA -0.182 3.938 4.120 0.000 0.000 0.245 108 V C 2.559 178.560 176.094 -0.155 0.000 1.044 108 V CA 2.103 64.306 62.300 -0.161 0.000 1.036 108 V CB -0.409 31.297 31.823 -0.194 0.000 0.664 108 V HN 0.441 nan 8.190 nan 0.000 0.453 109 K N -0.809 119.448 120.400 -0.239 0.000 2.076 109 K HA -0.061 4.259 4.320 0.000 0.000 0.204 109 K C 1.685 177.919 176.600 -0.611 0.000 1.051 109 K CA 1.654 57.618 56.287 -0.538 0.000 0.949 109 K CB -0.024 31.903 32.500 -0.956 0.000 0.726 109 K HN 0.436 nan 8.250 nan 0.000 0.443 110 F N -0.210 119.679 119.950 -0.101 0.000 2.706 110 F HA 0.336 4.863 4.527 0.000 0.000 0.308 110 F C 0.590 176.389 175.800 -0.002 0.000 1.095 110 F CA 0.268 58.236 58.000 -0.053 0.000 1.244 110 F CB 1.384 40.360 39.000 -0.039 0.000 1.063 110 F HN 0.173 nan 8.300 nan 0.000 0.582 111 G N 0.565 109.462 108.800 0.162 0.000 2.690 111 G HA2 0.090 4.050 3.960 0.000 0.000 0.686 111 G HA3 0.090 4.050 3.960 0.000 0.000 0.686 111 G C 0.622 175.629 174.900 0.178 0.000 1.277 111 G CA -0.561 44.624 45.100 0.142 0.000 0.799 111 G HN 0.401 nan 8.290 nan 0.000 0.613 112 A N 0.433 123.336 122.820 0.137 0.000 1.930 112 A HA 0.301 4.621 4.320 0.000 0.000 0.217 112 A C 2.855 180.479 177.584 0.065 0.000 1.175 112 A CA 2.677 54.774 52.037 0.100 0.000 0.627 112 A CB -0.917 18.093 19.000 0.017 0.000 0.815 112 A HN 2.405 nan 8.150 nan 0.000 0.443 113 G N -0.535 108.298 108.800 0.055 0.000 2.459 113 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 113 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 113 G C 1.538 176.470 174.900 0.054 0.000 1.183 113 G CA 1.636 46.760 45.100 0.040 0.000 0.776 113 G HN 0.437 nan 8.290 nan 0.000 0.552 114 M N 1.465 121.111 119.600 0.077 0.000 2.175 114 M HA 0.253 4.733 4.480 0.000 0.000 0.264 114 M C 2.648 178.983 176.300 0.058 0.000 1.063 114 M CA 1.407 56.744 55.300 0.063 0.000 1.119 114 M CB -0.476 32.179 32.600 0.091 0.000 1.377 114 M HN 0.237 nan 8.290 nan 0.000 0.415 115 A N -1.143 121.750 122.820 0.122 0.000 1.902 115 A HA -0.164 4.156 4.320 0.000 0.000 0.217 115 A C 2.185 179.871 177.584 0.170 0.000 1.181 115 A CA 2.331 54.460 52.037 0.154 0.000 0.623 115 A CB -1.420 17.731 19.000 0.252 0.000 0.818 115 A HN 0.556 nan 8.150 nan 0.000 0.443 116 T N 0.610 115.233 114.554 0.114 0.000 2.720 116 T HA -0.107 4.243 4.350 0.000 0.000 0.268 116 T C 1.783 176.613 174.700 0.216 0.000 1.037 116 T CA 1.516 63.675 62.100 0.098 0.000 1.144 116 T CB -0.390 68.446 68.868 -0.053 0.000 0.864 116 T HN 0.384 nan 8.240 nan 0.000 0.444 117 L N 0.655 121.941 121.223 0.105 0.000 2.093 117 L HA -0.039 4.301 4.340 0.000 0.000 0.208 117 L C 3.077 179.974 176.870 0.046 0.000 1.085 117 L CA 1.043 55.922 54.840 0.065 0.000 0.755 117 L CB -0.736 41.338 42.059 0.024 0.000 0.904 117 L HN 0.249 nan 8.230 nan 0.000 0.435 118 A N 0.554 123.395 122.820 0.035 0.000 1.902 118 A HA -0.133 4.187 4.320 0.000 0.000 0.217 118 A C 2.412 180.005 177.584 0.015 0.000 1.181 118 A CA 1.796 53.825 52.037 -0.014 0.000 0.623 118 A CB -1.208 17.755 19.000 -0.062 0.000 0.818 118 A HN 0.433 nan 8.150 nan 0.000 0.443 119 G N -0.197 108.669 108.800 0.110 0.000 2.421 119 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 119 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 119 G C 1.141 175.954 174.900 -0.145 0.000 1.171 119 G CA 1.219 46.316 45.100 -0.005 0.000 0.775 119 G HN 0.449 nan 8.290 nan 0.000 0.543 120 D N 0.679 121.069 120.400 -0.018 0.000 2.123 120 D HA -0.071 4.569 4.640 0.000 0.000 0.196 120 D C 2.640 178.855 176.300 -0.142 0.000 0.992 120 D CA 1.335 55.276 54.000 -0.099 0.000 0.833 120 D CB -0.785 40.026 40.800 0.019 0.000 0.954 120 D HN 0.315 nan 8.370 nan 0.000 0.455 121 G N 0.541 109.286 108.800 -0.091 0.000 2.418 121 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 121 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 121 G C 1.800 176.607 174.900 -0.156 0.000 1.158 121 G CA 0.269 45.309 45.100 -0.100 0.000 0.771 121 G HN 0.245 nan 8.290 nan 0.000 0.545 122 L N -0.340 120.782 121.223 -0.169 0.000 2.046 122 L HA -0.024 4.316 4.340 0.000 0.000 0.208 122 L C 2.687 179.396 176.870 -0.268 0.000 1.077 122 L CA 0.524 55.235 54.840 -0.214 0.000 0.747 122 L CB -0.404 41.577 42.059 -0.129 0.000 0.896 122 L HN 0.235 nan 8.230 nan 0.000 0.432 123 L N -0.458 120.552 121.223 -0.355 0.000 2.012 123 L HA -0.209 4.131 4.340 0.000 0.000 0.210 123 L C 2.415 179.179 176.870 -0.177 0.000 1.073 123 L CA 2.229 56.801 54.840 -0.447 0.000 0.748 123 L CB -0.917 40.577 42.059 -0.940 0.000 0.891 123 L HN 0.182 nan 8.230 nan 0.000 0.431 124 T N -0.304 114.169 114.554 -0.136 0.000 2.777 124 T HA -0.150 4.200 4.350 0.000 0.000 0.266 124 T C 1.817 176.504 174.700 -0.021 0.000 1.040 124 T CA 1.427 63.523 62.100 -0.006 0.000 1.141 124 T CB -0.425 68.416 68.868 -0.045 0.000 0.868 124 T HN 0.269 nan 8.240 nan 0.000 0.444 125 L N 1.604 122.730 121.223 -0.162 0.000 2.131 125 L HA 0.096 4.436 4.340 0.000 0.000 0.210 125 L C 2.610 179.243 176.870 -0.394 0.000 1.092 125 L CA 1.493 56.163 54.840 -0.283 0.000 0.759 125 L CB -1.093 40.704 42.059 -0.438 0.000 0.903 125 L HN 0.240 nan 8.230 nan 0.000 0.435 126 A N -0.792 121.786 122.820 -0.403 0.000 1.917 126 A HA -0.265 4.055 4.320 0.000 0.000 0.219 126 A C 2.083 179.470 177.584 -0.328 0.000 1.182 126 A CA 2.304 54.083 52.037 -0.431 0.000 0.633 126 A CB -1.105 17.567 19.000 -0.547 0.000 0.819 126 A HN 0.462 nan 8.150 nan 0.000 0.448 127 F N -0.511 119.396 119.950 -0.071 0.000 2.259 127 F HA -0.065 4.462 4.527 0.000 0.000 0.298 127 F C 2.557 178.384 175.800 0.045 0.000 1.088 127 F CA 1.403 59.394 58.000 -0.014 0.000 1.358 127 F CB -0.462 38.512 39.000 -0.043 0.000 1.040 127 F HN 0.365 nan 8.300 nan 0.000 0.505 128 Q N -0.553 119.367 119.800 0.200 0.000 2.084 128 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 128 Q C 1.972 178.166 176.000 0.324 0.000 0.978 128 Q CA 1.982 57.918 55.803 0.222 0.000 0.844 128 Q CB -0.311 28.550 28.738 0.205 0.000 0.898 128 Q HN 0.412 nan 8.270 nan 0.000 0.426 129 W N 0.698 122.004 121.300 0.010 0.000 2.388 129 W HA -0.041 4.619 4.660 0.000 0.000 0.294 129 W C 1.905 178.420 176.519 -0.006 0.000 1.212 129 W CA 0.510 57.852 57.345 -0.004 0.000 1.271 129 W CB -0.612 28.814 29.460 -0.057 0.000 1.126 129 W HN 0.209 nan 8.180 nan 0.000 0.535 130 L N -0.093 121.254 121.223 0.206 0.000 2.127 130 L HA -0.177 4.163 4.340 0.000 0.000 0.211 130 L C 1.964 178.910 176.870 0.128 0.000 1.089 130 L CA 1.969 56.890 54.840 0.136 0.000 0.757 130 L CB -1.013 41.113 42.059 0.112 0.000 0.899 130 L HN 0.043 nan 8.230 nan 0.000 0.434 131 T N -5.104 109.534 114.554 0.141 0.000 3.174 131 T HA 0.377 4.727 4.350 0.000 0.000 0.269 131 T C 1.217 175.970 174.700 0.088 0.000 1.017 131 T CA 0.302 62.467 62.100 0.109 0.000 0.899 131 T CB 0.716 69.652 68.868 0.114 0.000 1.077 131 T HN 0.168 nan 8.240 nan 0.000 0.552 132 A N 1.794 124.668 122.820 0.089 0.000 2.132 132 A HA 0.340 4.660 4.320 0.000 0.000 0.213 132 A C 1.642 179.232 177.584 0.011 0.000 1.154 132 A CA 0.771 52.843 52.037 0.059 0.000 0.753 132 A CB -0.443 18.591 19.000 0.057 0.000 0.826 132 A HN 0.671 nan 8.150 nan 0.000 0.469 133 T N -3.575 110.979 114.554 -0.001 0.000 2.892 133 T HA 0.414 4.764 4.350 0.000 0.000 0.280 133 T C -0.301 174.382 174.700 -0.027 0.000 1.004 133 T CA -0.369 61.711 62.100 -0.034 0.000 0.950 133 T CB 0.981 69.808 68.868 -0.068 0.000 1.309 133 T HN 0.037 nan 8.240 nan 0.000 0.592 134 D N 0.714 121.084 120.400 -0.050 0.000 2.755 134 D HA 0.296 4.936 4.640 0.000 0.000 0.257 134 D C 0.261 176.536 176.300 -0.042 0.000 1.291 134 D CA -0.147 53.831 54.000 -0.036 0.000 0.836 134 D CB 0.019 40.798 40.800 -0.036 0.000 1.059 134 D HN 0.422 nan 8.370 nan 0.000 0.486 135 L N 1.290 122.487 121.223 -0.043 0.000 2.516 135 L HA 0.049 4.389 4.340 0.000 0.000 0.288 135 L C -1.811 175.060 176.870 0.001 0.000 1.246 135 L CA -1.044 53.781 54.840 -0.025 0.000 0.844 135 L CB -0.339 41.719 42.059 -0.001 0.000 1.106 135 L HN -0.225 nan 8.230 nan 0.000 0.509 136 P HA -0.023 nan 4.420 nan 0.000 0.266 136 P C -0.052 177.264 177.300 0.028 0.000 1.195 136 P CA 0.059 63.170 63.100 0.018 0.000 0.768 136 P CB 0.813 32.527 31.700 0.022 0.000 0.838 137 A N 2.909 125.745 122.820 0.026 0.000 1.972 137 A HA -0.168 4.152 4.320 0.000 0.000 0.219 137 A C 1.978 179.586 177.584 0.041 0.000 1.169 137 A CA 2.264 54.321 52.037 0.033 0.000 0.635 137 A CB -1.839 17.177 19.000 0.027 0.000 0.810 137 A HN 0.630 nan 8.150 nan 0.000 0.446 138 T N -2.332 112.245 114.554 0.038 0.000 2.720 138 T HA -0.228 4.122 4.350 0.000 0.000 0.268 138 T C 1.901 176.636 174.700 0.059 0.000 1.037 138 T CA 1.776 63.902 62.100 0.043 0.000 1.144 138 T CB -0.402 68.488 68.868 0.036 0.000 0.864 138 T HN 0.367 nan 8.240 nan 0.000 0.444 139 M N 0.766 120.403 119.600 0.061 0.000 2.099 139 M HA -0.089 4.391 4.480 0.000 0.000 0.262 139 M C 2.710 179.061 176.300 0.084 0.000 1.067 139 M CA 1.584 56.927 55.300 0.073 0.000 1.124 139 M CB -0.239 32.399 32.600 0.064 0.000 1.353 139 M HN 0.311 nan 8.290 nan 0.000 0.410 140 Q N -0.435 119.411 119.800 0.076 0.000 2.050 140 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 140 Q C 2.077 178.140 176.000 0.106 0.000 0.980 140 Q CA 1.823 57.679 55.803 0.089 0.000 0.840 140 Q CB -0.321 28.461 28.738 0.074 0.000 0.898 140 Q HN 0.642 nan 8.270 nan 0.000 0.424 141 A N 0.984 123.857 122.820 0.089 0.000 1.902 141 A HA -0.105 4.215 4.320 0.000 0.000 0.217 141 A C 2.288 179.937 177.584 0.108 0.000 1.181 141 A CA 1.535 53.625 52.037 0.089 0.000 0.623 141 A CB -0.781 18.256 19.000 0.063 0.000 0.818 141 A HN 0.402 nan 8.150 nan 0.000 0.443 142 A N -0.185 122.701 122.820 0.111 0.000 1.902 142 A HA -0.049 4.271 4.320 0.000 0.000 0.217 142 A C 2.166 179.859 177.584 0.182 0.000 1.181 142 A CA 1.509 53.628 52.037 0.136 0.000 0.623 142 A CB -0.612 18.470 19.000 0.136 0.000 0.818 142 A HN 0.471 nan 8.150 nan 0.000 0.443 143 L N -0.633 120.700 121.223 0.183 0.000 2.046 143 L HA -0.168 4.172 4.340 0.000 0.000 0.208 143 L C 2.541 179.572 176.870 0.269 0.000 1.077 143 L CA 1.129 56.121 54.840 0.253 0.000 0.747 143 L CB -0.579 41.603 42.059 0.206 0.000 0.896 143 L HN 0.247 nan 8.230 nan 0.000 0.432 144 V N -0.462 119.590 119.914 0.230 0.000 2.295 144 V HA -0.312 3.809 4.120 0.000 0.000 0.246 144 V C 2.466 178.710 176.094 0.251 0.000 1.049 144 V CA 1.957 64.437 62.300 0.300 0.000 1.024 144 V CB -0.487 31.486 31.823 0.250 0.000 0.648 144 V HN 0.458 nan 8.190 nan 0.000 0.447 145 Q N 0.721 120.624 119.800 0.172 0.000 2.050 145 Q HA -0.145 4.196 4.340 0.000 0.000 0.202 145 Q C 2.107 178.201 176.000 0.157 0.000 0.980 145 Q CA 2.369 58.251 55.803 0.131 0.000 0.840 145 Q CB -0.647 28.153 28.738 0.104 0.000 0.898 145 Q HN 0.573 nan 8.270 nan 0.000 0.424 146 A N 0.048 122.999 122.820 0.218 0.000 1.902 146 A HA -0.124 4.196 4.320 0.000 0.000 0.217 146 A C 2.020 179.708 177.584 0.174 0.000 1.181 146 A CA 1.513 53.721 52.037 0.285 0.000 0.623 146 A CB -0.858 18.406 19.000 0.439 0.000 0.818 146 A HN 0.469 nan 8.150 nan 0.000 0.443 147 L N -0.366 120.843 121.223 -0.024 0.000 2.056 147 L HA 0.026 4.366 4.340 0.000 0.000 0.207 147 L C 2.669 179.504 176.870 -0.059 0.000 1.078 147 L CA 2.117 56.665 54.840 -0.487 0.000 0.749 147 L CB -0.828 40.829 42.059 -0.670 0.000 0.901 147 L HN 0.330 nan 8.230 nan 0.000 0.433 148 A N -1.745 121.202 122.820 0.212 0.000 1.930 148 A HA -0.169 4.151 4.320 0.000 0.000 0.217 148 A C 2.241 179.880 177.584 0.092 0.000 1.175 148 A CA 2.122 54.294 52.037 0.224 0.000 0.627 148 A CB -1.110 17.932 19.000 0.071 0.000 0.815 148 A HN 0.493 nan 8.150 nan 0.000 0.443 149 T N 0.279 114.879 114.554 0.076 0.000 2.746 149 T HA -0.018 4.332 4.350 0.000 0.000 0.267 149 T C 2.218 176.948 174.700 0.051 0.000 1.039 149 T CA 1.577 63.713 62.100 0.060 0.000 1.142 149 T CB -0.407 68.505 68.868 0.073 0.000 0.866 149 T HN 0.583 nan 8.240 nan 0.000 0.444 150 A N 1.082 123.931 122.820 0.048 0.000 1.930 150 A HA 0.269 4.589 4.320 0.000 0.000 0.217 150 A C 2.439 180.041 177.584 0.030 0.000 1.175 150 A CA 1.638 53.699 52.037 0.040 0.000 0.627 150 A CB -0.709 18.324 19.000 0.055 0.000 0.815 150 A HN 0.504 nan 8.150 nan 0.000 0.443 151 A N -0.965 121.872 122.820 0.029 0.000 2.147 151 A HA 0.490 4.810 4.320 0.000 0.000 0.211 151 A C 1.514 179.157 177.584 0.099 0.000 1.160 151 A CA 0.983 53.061 52.037 0.069 0.000 0.781 151 A CB -0.551 18.501 19.000 0.087 0.000 0.842 151 A HN 0.641 nan 8.150 nan 0.000 0.475 152 G N -0.446 108.400 108.800 0.078 0.000 2.695 152 G HA2 0.419 4.380 3.960 0.000 0.000 0.213 152 G HA3 0.419 4.380 3.960 0.000 0.000 0.213 152 G C -1.723 173.210 174.900 0.055 0.000 1.406 152 G CA -0.304 44.837 45.100 0.069 0.000 1.049 152 G HN 0.046 nan 8.290 nan 0.000 0.573 153 P HA 0.113 nan 4.420 nan 0.000 0.242 153 P C 0.787 178.103 177.300 0.027 0.000 1.197 153 P CA 0.677 63.797 63.100 0.034 0.000 0.765 153 P CB 0.667 32.381 31.700 0.024 0.000 0.936 154 S N -1.529 114.187 115.700 0.027 0.000 2.559 154 S HA 0.352 4.823 4.470 0.000 0.000 0.226 154 S C 1.201 175.816 174.600 0.025 0.000 1.000 154 S CA 0.137 58.350 58.200 0.022 0.000 0.948 154 S CB 0.596 63.807 63.200 0.017 0.000 0.870 154 S HN 0.292 nan 8.310 nan 0.000 0.497 155 G N 0.614 109.435 108.800 0.034 0.000 3.364 155 G HA2 0.354 4.314 3.960 0.000 0.000 0.191 155 G HA3 0.354 4.314 3.960 0.000 0.000 0.191 155 G C 0.801 175.730 174.900 0.048 0.000 1.352 155 G CA -0.205 44.917 45.100 0.037 0.000 0.758 155 G HN 0.124 nan 8.290 nan 0.000 0.730 156 M N 0.033 119.665 119.600 0.054 0.000 2.163 156 M HA -0.168 4.312 4.480 0.000 0.000 0.258 156 M C 2.671 179.005 176.300 0.058 0.000 1.071 156 M CA 1.874 57.208 55.300 0.056 0.000 1.093 156 M CB -0.495 32.138 32.600 0.054 0.000 1.285 156 M HN 0.143 nan 8.290 nan 0.000 0.420 157 V N 0.431 120.389 119.914 0.073 0.000 2.392 157 V HA -0.291 3.829 4.120 0.000 0.000 0.249 157 V C 2.566 178.694 176.094 0.057 0.000 1.059 157 V CA 1.955 64.302 62.300 0.077 0.000 1.051 157 V CB -1.441 30.443 31.823 0.102 0.000 0.658 157 V HN 0.638 nan 8.190 nan 0.000 0.455 158 A N 0.437 123.286 122.820 0.048 0.000 1.933 158 A HA -0.081 4.240 4.320 0.000 0.000 0.218 158 A C 2.417 180.023 177.584 0.037 0.000 1.175 158 A CA 1.876 53.935 52.037 0.037 0.000 0.628 158 A CB -1.104 17.915 19.000 0.031 0.000 0.814 158 A HN 0.533 nan 8.150 nan 0.000 0.444 159 G N -1.240 107.588 108.800 0.046 0.000 2.402 159 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 159 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 159 G C 1.565 176.494 174.900 0.049 0.000 1.162 159 G CA 0.877 46.009 45.100 0.053 0.000 0.777 159 G HN 0.461 nan 8.290 nan 0.000 0.539 160 Q N 0.459 120.287 119.800 0.046 0.000 2.124 160 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 160 Q C 2.979 178.996 176.000 0.029 0.000 0.977 160 Q CA 1.364 57.190 55.803 0.038 0.000 0.850 160 Q CB -0.552 28.208 28.738 0.036 0.000 0.901 160 Q HN 0.459 nan 8.270 nan 0.000 0.429 161 A N 1.371 124.209 122.820 0.030 0.000 1.933 161 A HA -0.182 4.138 4.320 0.000 0.000 0.218 161 A C 2.068 179.660 177.584 0.013 0.000 1.175 161 A CA 1.468 53.518 52.037 0.022 0.000 0.628 161 A CB -0.283 18.731 19.000 0.024 0.000 0.814 161 A HN 0.249 nan 8.150 nan 0.000 0.444 162 K N -0.679 119.729 120.400 0.013 0.000 2.148 162 K HA -0.140 4.180 4.320 0.000 0.000 0.204 162 K C 1.613 178.211 176.600 -0.003 0.000 1.050 162 K CA 1.299 57.587 56.287 0.003 0.000 0.942 162 K CB -0.177 32.323 32.500 0.000 0.000 0.724 162 K HN 0.398 nan 8.250 nan 0.000 0.446 163 D N 1.149 121.553 120.400 0.007 0.000 2.117 163 D HA -0.086 4.554 4.640 0.000 0.000 0.197 163 D C 1.721 178.012 176.300 -0.015 0.000 0.987 163 D CA 0.852 54.853 54.000 0.002 0.000 0.829 163 D CB 0.008 40.822 40.800 0.022 0.000 0.961 163 D HN 0.070 nan 8.370 nan 0.000 0.460 164 I N 0.285 120.849 120.570 -0.009 0.000 2.163 164 I HA -0.287 3.884 4.170 0.000 0.000 0.243 164 I C 2.104 178.210 176.117 -0.019 0.000 1.085 164 I CA 1.208 62.498 61.300 -0.016 0.000 1.347 164 I CB -0.286 37.711 38.000 -0.004 0.000 1.044 164 I HN 0.106 nan 8.210 nan 0.000 0.408 165 Q N -0.047 119.746 119.800 -0.011 0.000 2.472 165 Q HA -0.075 4.265 4.340 0.000 0.000 0.208 165 Q C 1.634 177.626 176.000 -0.012 0.000 0.958 165 Q CA 1.271 57.070 55.803 -0.007 0.000 0.932 165 Q CB 0.108 28.845 28.738 -0.002 0.000 1.007 165 Q HN 0.542 nan 8.270 nan 0.000 0.508 166 S N -1.462 114.222 115.700 -0.027 0.000 2.650 166 S HA 0.152 4.622 4.470 0.000 0.000 0.240 166 S C 1.135 175.698 174.600 -0.062 0.000 1.007 166 S CA -0.484 57.696 58.200 -0.033 0.000 0.984 166 S CB 0.443 63.621 63.200 -0.037 0.000 0.910 166 S HN 0.147 nan 8.310 nan 0.000 0.509 167 E N 1.832 121.970 120.200 -0.104 0.000 2.114 167 E HA -0.188 4.162 4.350 0.000 0.000 0.199 167 E C 0.262 176.625 176.600 -0.395 0.000 1.008 167 E CA 1.196 57.442 56.400 -0.257 0.000 0.810 167 E CB -0.131 29.381 29.700 -0.313 0.000 0.739 167 E HN 0.697 nan 8.360 nan 0.000 0.456 168 H N -1.435 117.634 119.070 -0.003 0.000 2.562 168 H HA 0.295 4.851 4.556 0.000 0.000 0.249 168 H C -0.749 174.574 175.328 -0.008 0.000 1.195 168 H CA -0.094 55.952 56.048 -0.005 0.000 0.938 168 H CB 0.477 30.237 29.762 -0.003 0.000 1.891 168 H HN -0.152 nan 8.280 nan 0.000 0.595 169 V N 1.746 121.694 119.914 0.056 0.000 2.656 169 V HA 0.124 4.244 4.120 0.000 0.000 0.307 169 V C 0.267 176.363 176.094 0.004 0.000 1.051 169 V CA -1.019 61.298 62.300 0.028 0.000 0.893 169 V CB 2.624 34.454 31.823 0.012 0.000 0.999 169 V HN 0.307 nan 8.190 nan 0.000 0.426 170 N N 4.807 123.507 118.700 0.000 0.000 2.482 170 N HA 0.286 5.026 4.740 0.000 0.000 0.242 170 N C -0.589 174.903 175.510 -0.030 0.000 1.100 170 N CA -0.025 53.016 53.050 -0.015 0.000 0.946 170 N CB 0.208 38.689 38.487 -0.011 0.000 1.227 170 N HN 0.609 nan 8.380 nan 0.000 0.508 171 L N 4.323 125.518 121.223 -0.046 0.000 2.426 171 L HA 0.313 4.653 4.340 0.000 0.000 0.271 171 L C -1.719 175.109 176.870 -0.069 0.000 1.169 171 L CA -1.626 53.178 54.840 -0.060 0.000 0.836 171 L CB 0.598 42.607 42.059 -0.083 0.000 1.112 171 L HN 0.332 nan 8.230 nan 0.000 0.465 172 P HA -0.034 nan 4.420 nan 0.000 0.269 172 P C 0.494 177.737 177.300 -0.095 0.000 1.209 172 P CA -0.418 62.642 63.100 -0.066 0.000 0.776 172 P CB 0.666 32.337 31.700 -0.048 0.000 0.876 173 L N 3.574 124.732 121.223 -0.109 0.000 2.089 173 L HA -0.271 4.069 4.340 0.000 0.000 0.213 173 L C 2.149 178.948 176.870 -0.119 0.000 1.079 173 L CA 2.665 57.414 54.840 -0.151 0.000 0.758 173 L CB -1.511 40.459 42.059 -0.148 0.000 0.891 173 L HN 0.462 nan 8.230 nan 0.000 0.433 174 S N -1.731 113.925 115.700 -0.073 0.000 2.382 174 S HA -0.268 4.202 4.470 0.000 0.000 0.228 174 S C 1.883 176.452 174.600 -0.051 0.000 1.027 174 S CA 1.337 59.510 58.200 -0.045 0.000 0.991 174 S CB -0.657 62.526 63.200 -0.028 0.000 0.823 174 S HN 0.686 nan 8.310 nan 0.000 0.469 175 Q N 0.211 119.972 119.800 -0.065 0.000 2.123 175 Q HA 0.093 4.433 4.340 0.000 0.000 0.199 175 Q C 2.231 178.166 176.000 -0.109 0.000 0.966 175 Q CA 1.152 56.914 55.803 -0.068 0.000 0.845 175 Q CB -0.344 28.358 28.738 -0.060 0.000 0.907 175 Q HN 0.508 nan 8.270 nan 0.000 0.439 176 L N 0.978 122.100 121.223 -0.168 0.000 2.083 176 L HA -0.176 4.164 4.340 0.000 0.000 0.209 176 L C 2.123 178.791 176.870 -0.336 0.000 1.083 176 L CA 1.662 56.315 54.840 -0.312 0.000 0.752 176 L CB -0.172 41.668 42.059 -0.366 0.000 0.899 176 L HN 0.024 nan 8.230 nan 0.000 0.433 177 R N -1.394 119.020 120.500 -0.143 0.000 2.081 177 R HA -0.118 4.222 4.340 0.000 0.000 0.235 177 R C 2.136 178.461 176.300 0.042 0.000 1.131 177 R CA 1.546 57.656 56.100 0.017 0.000 0.960 177 R CB -0.553 29.778 30.300 0.051 0.000 0.856 177 R HN 0.297 nan 8.270 nan 0.000 0.436 178 V N 1.685 121.598 119.914 -0.002 0.000 2.295 178 V HA -0.240 3.880 4.120 0.000 0.000 0.246 178 V C 2.314 178.422 176.094 0.023 0.000 1.049 178 V CA 1.639 63.948 62.300 0.015 0.000 1.024 178 V CB -0.459 31.363 31.823 -0.001 0.000 0.648 178 V HN 0.325 nan 8.190 nan 0.000 0.447 179 L N -0.586 120.623 121.223 -0.022 0.000 2.012 179 L HA -0.279 4.062 4.340 0.000 0.000 0.210 179 L C 2.536 179.466 176.870 0.100 0.000 1.073 179 L CA 2.110 56.948 54.840 -0.004 0.000 0.748 179 L CB -0.519 41.492 42.059 -0.081 0.000 0.891 179 L HN 0.435 nan 8.230 nan 0.000 0.431 180 H N -0.805 118.309 119.070 0.074 0.000 2.353 180 H HA -0.224 4.333 4.556 0.000 0.000 0.300 180 H C 2.237 177.621 175.328 0.093 0.000 1.090 180 H CA 1.522 57.633 56.048 0.104 0.000 1.327 180 H CB 0.112 29.966 29.762 0.154 0.000 1.383 180 H HN 0.298 nan 8.280 nan 0.000 0.508 181 K N 0.820 121.344 120.400 0.208 0.000 2.097 181 K HA -0.166 4.155 4.320 0.000 0.000 0.206 181 K C 1.837 178.492 176.600 0.092 0.000 1.049 181 K CA 1.500 57.864 56.287 0.128 0.000 0.933 181 K CB 0.186 32.742 32.500 0.093 0.000 0.717 181 K HN 0.395 nan 8.250 nan 0.000 0.442 182 E N 0.090 120.341 120.200 0.086 0.000 2.028 182 E HA -0.172 4.179 4.350 0.000 0.000 0.190 182 E C 1.990 178.638 176.600 0.081 0.000 0.984 182 E CA 1.067 57.507 56.400 0.067 0.000 0.800 182 E CB 0.049 29.781 29.700 0.053 0.000 0.758 182 E HN 0.157 nan 8.360 nan 0.000 0.448 183 K N 0.055 120.520 120.400 0.108 0.000 2.103 183 K HA -0.096 4.224 4.320 0.000 0.000 0.204 183 K C 1.869 178.535 176.600 0.109 0.000 1.052 183 K CA 1.801 58.154 56.287 0.109 0.000 0.945 183 K CB 0.208 32.793 32.500 0.142 0.000 0.722 183 K HN 0.237 nan 8.250 nan 0.000 0.443 184 T N -5.317 109.312 114.554 0.126 0.000 2.980 184 T HA 0.174 4.525 4.350 0.000 0.000 0.252 184 T C 1.853 176.592 174.700 0.065 0.000 0.962 184 T CA 0.214 62.380 62.100 0.110 0.000 0.932 184 T CB 0.365 69.346 68.868 0.187 0.000 1.188 184 T HN 0.146 nan 8.240 nan 0.000 0.500 185 G N 1.594 110.448 108.800 0.090 0.000 2.402 185 G HA2 0.149 4.109 3.960 0.000 0.000 0.216 185 G HA3 0.149 4.109 3.960 0.000 0.000 0.216 185 G C 1.800 176.748 174.900 0.081 0.000 1.162 185 G CA 0.839 45.988 45.100 0.081 0.000 0.777 185 G HN 0.696 nan 8.290 nan 0.000 0.539 186 A N 0.695 123.557 122.820 0.070 0.000 1.883 186 A HA 0.067 4.387 4.320 0.000 0.000 0.217 186 A C 2.404 180.061 177.584 0.122 0.000 1.186 186 A CA 1.283 53.364 52.037 0.072 0.000 0.624 186 A CB -0.444 18.583 19.000 0.045 0.000 0.822 186 A HN 0.343 nan 8.150 nan 0.000 0.444 187 L N -0.944 120.323 121.223 0.074 0.000 2.217 187 L HA -0.080 4.260 4.340 0.000 0.000 0.211 187 L C 2.400 179.300 176.870 0.049 0.000 1.107 187 L CA 0.622 55.505 54.840 0.072 0.000 0.783 187 L CB -0.389 41.675 42.059 0.009 0.000 0.919 187 L HN 0.366 nan 8.230 nan 0.000 0.442 188 L N -1.246 119.968 121.223 -0.015 0.000 2.179 188 L HA -0.185 4.156 4.340 0.000 0.000 0.208 188 L C 2.531 179.374 176.870 -0.045 0.000 1.096 188 L CA 0.792 55.583 54.840 -0.083 0.000 0.779 188 L CB -0.495 41.501 42.059 -0.105 0.000 0.922 188 L HN 0.274 nan 8.230 nan 0.000 0.443 189 H N -0.861 118.184 119.070 -0.042 0.000 2.319 189 H HA -0.305 4.251 4.556 0.000 0.000 0.299 189 H C 2.208 177.516 175.328 -0.033 0.000 1.092 189 H CA 2.211 58.242 56.048 -0.027 0.000 1.302 189 H CB -0.125 29.656 29.762 0.031 0.000 1.373 189 H HN 0.318 nan 8.280 nan 0.000 0.497 190 Y N 0.644 120.996 120.300 0.086 0.000 2.224 190 Y HA -0.199 4.351 4.550 0.000 0.000 0.289 190 Y C 2.508 178.337 175.900 -0.119 0.000 1.146 190 Y CA 1.460 59.565 58.100 0.009 0.000 1.182 190 Y CB -0.823 37.651 38.460 0.023 0.000 0.983 190 Y HN 0.359 nan 8.280 nan 0.000 0.524 191 A N -0.455 122.253 122.820 -0.187 0.000 1.892 191 A HA -0.211 4.109 4.320 0.000 0.000 0.218 191 A C 2.325 179.640 177.584 -0.449 0.000 1.188 191 A CA 2.431 54.275 52.037 -0.323 0.000 0.631 191 A CB -1.343 17.492 19.000 -0.274 0.000 0.822 191 A HN 0.351 nan 8.150 nan 0.000 0.447 192 V N -0.361 119.303 119.914 -0.418 0.000 2.407 192 V HA -0.242 3.878 4.120 0.000 0.000 0.245 192 V C 2.661 178.433 176.094 -0.536 0.000 1.041 192 V CA 2.003 64.049 62.300 -0.424 0.000 1.040 192 V CB -0.749 30.899 31.823 -0.290 0.000 0.671 192 V HN 0.753 nan 8.190 nan 0.000 0.455 193 Q N 0.161 119.629 119.800 -0.553 0.000 2.135 193 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 193 Q C 2.231 177.882 176.000 -0.582 0.000 0.981 193 Q CA 2.030 57.497 55.803 -0.560 0.000 0.856 193 Q CB -0.252 28.310 28.738 -0.294 0.000 0.902 193 Q HN 0.641 nan 8.270 nan 0.000 0.425 194 A N 0.235 122.613 122.820 -0.737 0.000 1.933 194 A HA -0.119 4.201 4.320 0.000 0.000 0.218 194 A C 2.220 179.541 177.584 -0.438 0.000 1.175 194 A CA 1.606 53.262 52.037 -0.634 0.000 0.628 194 A CB -1.135 17.353 19.000 -0.853 0.000 0.814 194 A HN 0.596 nan 8.150 nan 0.000 0.444 195 G N -0.280 108.232 108.800 -0.480 0.000 2.422 195 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 195 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 195 G C 1.510 176.106 174.900 -0.507 0.000 1.140 195 G CA 0.921 45.754 45.100 -0.445 0.000 0.775 195 G HN 0.440 nan 8.290 nan 0.000 0.545 196 L N -0.058 120.760 121.223 -0.674 0.000 2.056 196 L HA -0.000 4.340 4.340 0.000 0.000 0.207 196 L C 2.816 179.419 176.870 -0.444 0.000 1.078 196 L CA 0.658 55.002 54.840 -0.828 0.000 0.749 196 L CB -0.414 40.724 42.059 -1.536 0.000 0.901 196 L HN 0.196 nan 8.230 nan 0.000 0.433 197 I N -0.095 120.291 120.570 -0.306 0.000 2.133 197 I HA -0.306 3.865 4.170 0.000 0.000 0.238 197 I C 2.443 178.526 176.117 -0.056 0.000 1.074 197 I CA 1.421 62.692 61.300 -0.048 0.000 1.342 197 I CB -0.234 37.766 38.000 -0.000 0.000 1.053 197 I HN 0.178 nan 8.210 nan 0.000 0.404 198 L N 0.263 121.411 121.223 -0.124 0.000 2.141 198 L HA -0.105 4.235 4.340 0.000 0.000 0.209 198 L C 2.322 179.120 176.870 -0.119 0.000 1.094 198 L CA 1.317 56.096 54.840 -0.102 0.000 0.763 198 L CB -0.822 41.133 42.059 -0.173 0.000 0.908 198 L HN 0.339 nan 8.230 nan 0.000 0.437 199 G N -1.621 107.072 108.800 -0.178 0.000 3.042 199 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 199 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 199 G C 0.501 175.345 174.900 -0.092 0.000 1.166 199 G CA -0.273 44.731 45.100 -0.161 0.000 0.767 199 G HN 0.483 nan 8.290 nan 0.000 0.546 200 Q N -0.634 119.141 119.800 -0.042 0.000 2.443 200 Q HA -0.195 4.146 4.340 0.000 0.000 0.337 200 Q C 0.576 176.610 176.000 0.057 0.000 1.401 200 Q CA -0.070 55.758 55.803 0.041 0.000 0.943 200 Q CB -1.951 26.811 28.738 0.040 0.000 1.177 200 Q HN 0.594 nan 8.270 nan 0.000 0.394 201 A N 1.065 123.906 122.820 0.034 0.000 2.477 201 A HA 0.432 4.752 4.320 0.000 0.000 0.246 201 A C -1.833 175.918 177.584 0.279 0.000 1.078 201 A CA -0.918 51.134 52.037 0.025 0.000 0.770 201 A CB 0.186 18.998 19.000 -0.314 0.000 1.011 201 A HN 0.136 nan 8.150 nan 0.000 0.494 202 P HA 0.066 nan 4.420 nan 0.000 0.268 202 P C 0.654 178.140 177.300 0.310 0.000 1.204 202 P CA -0.070 63.149 63.100 0.198 0.000 0.768 202 P CB 0.616 32.393 31.700 0.130 0.000 0.842 203 E N 2.831 123.125 120.200 0.156 0.000 2.153 203 E HA -0.222 4.128 4.350 0.000 0.000 0.194 203 E C 1.568 178.245 176.600 0.128 0.000 0.988 203 E CA 1.173 57.573 56.400 0.000 0.000 0.811 203 E CB -0.206 29.392 29.700 -0.171 0.000 0.746 203 E HN 0.511 nan 8.360 nan 0.000 0.466 204 A N 0.352 123.251 122.820 0.132 0.000 2.119 204 A HA -0.133 4.187 4.320 0.000 0.000 0.217 204 A C 1.791 179.486 177.584 0.185 0.000 1.153 204 A CA 0.846 52.959 52.037 0.126 0.000 0.692 204 A CB -0.128 18.921 19.000 0.080 0.000 0.799 204 A HN 0.295 nan 8.150 nan 0.000 0.458 205 Q N -2.197 117.767 119.800 0.272 0.000 2.408 205 Q HA -0.062 4.278 4.340 0.000 0.000 0.205 205 Q C 1.307 177.540 176.000 0.389 0.000 0.919 205 Q CA 0.087 56.061 55.803 0.285 0.000 0.932 205 Q CB -0.038 28.881 28.738 0.302 0.000 1.058 205 Q HN 0.843 nan 8.270 nan 0.000 0.517 206 W N 1.494 122.872 121.300 0.129 0.000 2.335 206 W HA -0.111 4.549 4.660 0.000 0.000 0.311 206 W C -0.787 175.807 176.519 0.124 0.000 1.213 206 W CA 1.045 58.457 57.345 0.111 0.000 1.274 206 W CB -1.744 27.745 29.460 0.049 0.000 1.148 206 W HN 0.197 nan 8.180 nan 0.000 0.498 207 P HA -0.200 nan 4.420 nan 0.000 0.215 207 P C 1.606 179.002 177.300 0.160 0.000 1.157 207 P CA 3.118 66.343 63.100 0.208 0.000 0.868 207 P CB -0.384 31.409 31.700 0.155 0.000 0.788 208 A N -1.719 121.173 122.820 0.119 0.000 1.902 208 A HA -0.223 4.097 4.320 0.000 0.000 0.217 208 A C 2.144 179.747 177.584 0.033 0.000 1.181 208 A CA 1.490 53.548 52.037 0.035 0.000 0.623 208 A CB -1.913 17.047 19.000 -0.068 0.000 0.818 208 A HN 0.153 nan 8.150 nan 0.000 0.443 209 Y N -0.156 120.152 120.300 0.014 0.000 2.181 209 Y HA -0.109 4.441 4.550 0.000 0.000 0.288 209 Y C 2.175 178.097 175.900 0.036 0.000 1.146 209 Y CA 1.586 59.674 58.100 -0.019 0.000 1.164 209 Y CB -0.154 38.194 38.460 -0.188 0.000 0.982 209 Y HN 0.185 nan 8.280 nan 0.000 0.515 210 L N -0.807 120.505 121.223 0.148 0.000 2.270 210 L HA -0.154 4.187 4.340 0.000 0.000 0.210 210 L C 2.189 179.126 176.870 0.111 0.000 1.104 210 L CA 0.779 55.638 54.840 0.032 0.000 0.804 210 L CB -0.432 41.642 42.059 0.025 0.000 0.937 210 L HN 0.236 nan 8.230 nan 0.000 0.450 211 Q N -0.363 119.529 119.800 0.154 0.000 2.050 211 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 211 Q C 2.118 178.226 176.000 0.180 0.000 0.980 211 Q CA 1.962 57.857 55.803 0.153 0.000 0.840 211 Q CB -0.248 28.572 28.738 0.137 0.000 0.898 211 Q HN 0.433 nan 8.270 nan 0.000 0.424 212 F N 1.155 121.150 119.950 0.076 0.000 2.095 212 F HA -0.245 4.282 4.527 0.000 0.000 0.298 212 F C 2.056 177.932 175.800 0.127 0.000 1.104 212 F CA 1.531 59.604 58.000 0.121 0.000 1.232 212 F CB -0.559 38.456 39.000 0.026 0.000 0.987 212 F HN 0.007 nan 8.300 nan 0.000 0.475 213 A N 0.240 122.913 122.820 -0.246 0.000 1.908 213 A HA -0.208 4.112 4.320 0.000 0.000 0.218 213 A C 1.966 179.463 177.584 -0.144 0.000 1.181 213 A CA 2.079 53.891 52.037 -0.375 0.000 0.627 213 A CB -1.116 17.735 19.000 -0.249 0.000 0.818 213 A HN 0.505 nan 8.150 nan 0.000 0.445 214 D N -0.076 120.332 120.400 0.014 0.000 2.117 214 D HA -0.000 4.640 4.640 0.000 0.000 0.198 214 D C 2.230 178.567 176.300 0.063 0.000 0.982 214 D CA 1.474 55.529 54.000 0.092 0.000 0.828 214 D CB -0.455 40.432 40.800 0.145 0.000 0.967 214 D HN 0.424 nan 8.370 nan 0.000 0.464 215 A N 0.279 123.138 122.820 0.065 0.000 1.898 215 A HA -0.147 4.173 4.320 0.000 0.000 0.216 215 A C 2.105 179.763 177.584 0.124 0.000 1.181 215 A CA 0.868 52.961 52.037 0.093 0.000 0.620 215 A CB -0.979 18.115 19.000 0.157 0.000 0.819 215 A HN 0.235 nan 8.150 nan 0.000 0.442 216 F N 1.094 120.999 119.950 -0.076 0.000 2.102 216 F HA -0.045 4.482 4.527 0.000 0.000 0.298 216 F C 2.341 178.168 175.800 0.046 0.000 1.105 216 F CA 1.655 59.615 58.000 -0.067 0.000 1.239 216 F CB -0.600 38.034 39.000 -0.610 0.000 0.991 216 F HN 0.216 nan 8.300 nan 0.000 0.474 217 G N 0.313 109.154 108.800 0.068 0.000 2.418 217 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 217 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 217 G C 1.566 176.497 174.900 0.053 0.000 1.158 217 G CA 0.926 46.056 45.100 0.050 0.000 0.771 217 G HN 0.411 nan 8.290 nan 0.000 0.545 218 L N 1.498 122.733 121.223 0.019 0.000 1.994 218 L HA 0.113 4.453 4.340 0.000 0.000 0.208 218 L C 3.079 179.865 176.870 -0.140 0.000 1.071 218 L CA 2.303 57.127 54.840 -0.027 0.000 0.745 218 L CB -0.881 41.169 42.059 -0.015 0.000 0.892 218 L HN 0.235 nan 8.230 nan 0.000 0.431 219 A N -0.970 121.731 122.820 -0.200 0.000 1.908 219 A HA -0.294 4.026 4.320 0.000 0.000 0.218 219 A C 2.324 179.756 177.584 -0.253 0.000 1.181 219 A CA 1.920 53.698 52.037 -0.432 0.000 0.627 219 A CB -1.311 17.255 19.000 -0.723 0.000 0.818 219 A HN 0.581 nan 8.150 nan 0.000 0.445 220 F N 0.546 120.412 119.950 -0.141 0.000 2.120 220 F HA -0.280 4.247 4.527 0.000 0.000 0.300 220 F C 2.432 178.288 175.800 0.092 0.000 1.095 220 F CA 2.482 60.550 58.000 0.114 0.000 1.249 220 F CB -0.221 38.706 39.000 -0.122 0.000 0.995 220 F HN 0.343 nan 8.300 nan 0.000 0.480 221 Q N 0.780 120.614 119.800 0.056 0.000 2.083 221 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 221 Q C 2.040 177.903 176.000 -0.229 0.000 0.969 221 Q CA 2.175 57.897 55.803 -0.135 0.000 0.838 221 Q CB -0.502 28.085 28.738 -0.251 0.000 0.900 221 Q HN 0.619 nan 8.270 nan 0.000 0.436 222 I N -0.331 120.057 120.570 -0.304 0.000 2.179 222 I HA -0.275 3.895 4.170 0.000 0.000 0.242 222 I C 1.995 178.019 176.117 -0.155 0.000 1.088 222 I CA 1.401 62.471 61.300 -0.382 0.000 1.357 222 I CB -0.454 37.169 38.000 -0.628 0.000 1.051 222 I HN 0.265 nan 8.210 nan 0.000 0.409 223 Y N 1.718 121.882 120.300 -0.227 0.000 2.165 223 Y HA -0.346 4.204 4.550 0.000 0.000 0.286 223 Y C 2.153 177.964 175.900 -0.148 0.000 1.155 223 Y CA 2.129 60.154 58.100 -0.125 0.000 1.164 223 Y CB -0.422 38.087 38.460 0.080 0.000 0.978 223 Y HN 0.250 nan 8.280 nan 0.000 0.513 224 D N -0.570 119.705 120.400 -0.208 0.000 2.117 224 D HA -0.197 4.443 4.640 0.000 0.000 0.197 224 D C 1.672 177.857 176.300 -0.192 0.000 0.987 224 D CA 1.833 55.666 54.000 -0.278 0.000 0.829 224 D CB -0.165 40.454 40.800 -0.301 0.000 0.961 224 D HN 0.329 nan 8.370 nan 0.000 0.460 225 D N -0.268 120.060 120.400 -0.120 0.000 2.104 225 D HA -0.134 4.506 4.640 0.000 0.000 0.194 225 D C 2.170 178.432 176.300 -0.064 0.000 0.994 225 D CA 0.704 54.684 54.000 -0.034 0.000 0.830 225 D CB -0.253 40.597 40.800 0.085 0.000 0.959 225 D HN 0.365 nan 8.370 nan 0.000 0.452 226 I N 0.395 120.898 120.570 -0.112 0.000 2.179 226 I HA -0.233 3.937 4.170 0.000 0.000 0.242 226 I C 2.375 178.386 176.117 -0.176 0.000 1.088 226 I CA 0.736 61.963 61.300 -0.122 0.000 1.357 226 I CB -0.098 37.826 38.000 -0.125 0.000 1.051 226 I HN 0.020 nan 8.210 nan 0.000 0.409 227 L N -0.042 121.000 121.223 -0.301 0.000 2.093 227 L HA -0.224 4.116 4.340 0.000 0.000 0.208 227 L C 2.022 178.791 176.870 -0.168 0.000 1.085 227 L CA 1.434 56.096 54.840 -0.295 0.000 0.755 227 L CB -0.758 41.027 42.059 -0.457 0.000 0.904 227 L HN 0.252 nan 8.230 nan 0.000 0.435 228 D N -0.298 120.021 120.400 -0.135 0.000 2.097 228 D HA -0.164 4.476 4.640 0.000 0.000 0.195 228 D C 2.259 178.528 176.300 -0.052 0.000 0.989 228 D CA 0.919 54.875 54.000 -0.074 0.000 0.827 228 D CB 0.042 40.812 40.800 -0.049 0.000 0.966 228 D HN -0.040 nan 8.370 nan 0.000 0.456 229 V N -0.291 119.593 119.914 -0.050 0.000 2.515 229 V HA -0.165 3.955 4.120 0.000 0.000 0.250 229 V C 2.242 178.316 176.094 -0.034 0.000 1.058 229 V CA 0.916 63.198 62.300 -0.030 0.000 1.064 229 V CB -0.003 31.810 31.823 -0.017 0.000 0.675 229 V HN 0.095 nan 8.190 nan 0.000 0.461 230 V N -0.800 119.082 119.914 -0.053 0.000 2.255 230 V HA -0.103 4.017 4.120 0.000 0.000 0.243 230 V C 1.476 177.546 176.094 -0.041 0.000 1.038 230 V CA 1.369 63.641 62.300 -0.048 0.000 1.008 230 V CB -0.324 31.461 31.823 -0.063 0.000 0.645 230 V HN 0.492 nan 8.190 nan 0.000 0.449 244 A N 1.068 123.908 122.820 0.033 0.000 2.014 244 A HA -0.067 4.253 4.320 0.000 0.000 0.218 244 A C 1.611 179.216 177.584 0.035 0.000 1.163 244 A CA 1.775 53.829 52.037 0.027 0.000 0.652 244 A CB -0.280 18.734 19.000 0.023 0.000 0.808 244 A HN 0.273 nan 8.150 nan 0.000 0.449 245 D N -0.325 120.111 120.400 0.060 0.000 2.178 245 D HA -0.151 4.489 4.640 0.000 0.000 0.202 245 D C 1.890 178.198 176.300 0.014 0.000 0.974 245 D CA 1.288 55.329 54.000 0.069 0.000 0.841 245 D CB -0.259 40.654 40.800 0.188 0.000 0.953 245 D HN 0.736 nan 8.370 nan 0.000 0.478 246 E N 0.835 121.042 120.200 0.012 0.000 2.051 246 E HA -0.156 4.195 4.350 0.000 0.000 0.192 246 E C 1.776 178.379 176.600 0.005 0.000 0.991 246 E CA 1.219 57.618 56.400 -0.002 0.000 0.799 246 E CB 0.029 29.733 29.700 0.006 0.000 0.748 246 E HN 0.137 nan 8.360 nan 0.000 0.449 247 A N 1.444 124.269 122.820 0.009 0.000 2.123 247 A HA -0.078 4.242 4.320 0.000 0.000 0.214 247 A C 1.972 179.560 177.584 0.007 0.000 1.152 247 A CA 0.996 53.039 52.037 0.010 0.000 0.728 247 A CB -0.309 18.696 19.000 0.008 0.000 0.814 247 A HN 0.379 nan 8.150 nan 0.000 0.464 248 K N -0.557 119.844 120.400 0.002 0.000 2.155 248 K HA -0.017 4.304 4.320 0.000 0.000 0.203 248 K C -0.055 176.531 176.600 -0.023 0.000 1.052 248 K CA 1.161 57.443 56.287 -0.008 0.000 0.948 248 K CB -0.209 32.288 32.500 -0.006 0.000 0.728 248 K HN 0.178 nan 8.250 nan 0.000 0.448 249 N N 2.243 120.932 118.700 -0.019 0.000 2.994 249 N HA 0.050 4.790 4.740 0.000 0.000 0.306 249 N C -0.832 174.683 175.510 0.008 0.000 1.348 249 N CA 0.275 53.304 53.050 -0.036 0.000 1.109 249 N CB 0.939 39.401 38.487 -0.042 0.000 1.415 249 N HN 0.457 nan 8.380 nan 0.000 0.529 250 T N -4.366 110.197 114.554 0.015 0.000 2.883 250 T HA 0.333 4.684 4.350 0.000 0.000 0.296 250 T C 1.008 175.734 174.700 0.044 0.000 1.117 250 T CA -0.620 61.539 62.100 0.098 0.000 1.006 250 T CB 1.045 69.967 68.868 0.090 0.000 1.191 250 T HN -0.035 nan 8.240 nan 0.000 0.508 251 Y N 1.177 121.525 120.300 0.079 0.000 2.128 251 Y HA 0.054 4.604 4.550 0.000 0.000 0.284 251 Y C -0.709 175.200 175.900 0.015 0.000 1.154 251 Y CA 1.784 59.912 58.100 0.046 0.000 1.149 251 Y CB -1.711 36.769 38.460 0.033 0.000 0.976 251 Y HN 0.541 nan 8.280 nan 0.000 0.505 252 P HA -0.118 nan 4.420 nan 0.000 0.217 252 P C 1.720 179.036 177.300 0.026 0.000 1.150 252 P CA 2.089 65.226 63.100 0.062 0.000 0.832 252 P CB -0.300 31.424 31.700 0.040 0.000 0.787 253 G N 0.293 109.101 108.800 0.015 0.000 2.442 253 G HA2 -0.239 3.722 3.960 0.000 0.000 0.219 253 G HA3 -0.239 3.722 3.960 0.000 0.000 0.219 253 G C 1.534 176.417 174.900 -0.029 0.000 1.141 253 G CA 0.875 45.970 45.100 -0.008 0.000 0.763 253 G HN 0.218 nan 8.290 nan 0.000 0.554 254 K N -0.207 120.158 120.400 -0.057 0.000 2.166 254 K HA 0.263 4.583 4.320 0.000 0.000 0.201 254 K C 2.078 178.649 176.600 -0.048 0.000 1.052 254 K CA 0.402 56.639 56.287 -0.082 0.000 0.969 254 K CB 0.025 32.422 32.500 -0.171 0.000 0.761 254 K HN 0.366 nan 8.250 nan 0.000 0.459 255 L N -0.277 120.935 121.223 -0.018 0.000 2.858 255 L HA 0.257 4.598 4.340 0.000 0.000 0.251 255 L C 0.450 177.333 176.870 0.021 0.000 1.149 255 L CA -0.135 54.712 54.840 0.012 0.000 0.955 255 L CB 0.425 42.516 42.059 0.053 0.000 1.289 255 L HN 0.207 nan 8.230 nan 0.000 0.542 256 G N 0.669 109.479 108.800 0.018 0.000 2.755 256 G HA2 -0.268 3.692 3.960 0.000 0.000 0.686 256 G HA3 -0.268 3.692 3.960 0.000 0.000 0.686 256 G C 0.071 174.987 174.900 0.027 0.000 1.427 256 G CA -0.204 44.906 45.100 0.017 0.000 0.873 256 G HN 0.006 nan 8.290 nan 0.000 0.580 257 L N 1.101 122.335 121.223 0.018 0.000 2.131 257 L HA -0.004 4.336 4.340 0.000 0.000 0.210 257 L C 2.847 179.726 176.870 0.014 0.000 1.092 257 L CA 1.993 56.843 54.840 0.016 0.000 0.759 257 L CB -0.403 41.658 42.059 0.004 0.000 0.903 257 L HN 0.674 nan 8.230 nan 0.000 0.435 258 I N -0.571 120.006 120.570 0.012 0.000 2.163 258 I HA -0.131 4.039 4.170 0.000 0.000 0.240 258 I C 2.588 178.713 176.117 0.014 0.000 1.081 258 I CA 1.430 62.736 61.300 0.009 0.000 1.353 258 I CB -2.223 35.781 38.000 0.007 0.000 1.054 258 I HN 0.317 nan 8.210 nan 0.000 0.407 259 G N 0.586 109.401 108.800 0.025 0.000 2.442 259 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 259 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 259 G C 1.844 176.781 174.900 0.061 0.000 1.141 259 G CA 1.089 46.212 45.100 0.038 0.000 0.763 259 G HN 0.497 nan 8.290 nan 0.000 0.554 260 A N 1.125 123.990 122.820 0.077 0.000 1.902 260 A HA -0.085 4.235 4.320 0.000 0.000 0.217 260 A C 2.280 179.863 177.584 -0.001 0.000 1.181 260 A CA 1.708 53.803 52.037 0.097 0.000 0.623 260 A CB -0.470 18.598 19.000 0.112 0.000 0.818 260 A HN 0.368 nan 8.150 nan 0.000 0.443 261 N N -0.730 117.964 118.700 -0.010 0.000 2.166 261 N HA -0.180 4.560 4.740 0.000 0.000 0.186 261 N C 1.964 177.438 175.510 -0.060 0.000 1.019 261 N CA 1.672 54.699 53.050 -0.038 0.000 0.856 261 N CB -0.196 38.279 38.487 -0.020 0.000 0.993 261 N HN 0.630 nan 8.380 nan 0.000 0.426 262 Q N 1.216 120.994 119.800 -0.036 0.000 2.079 262 Q HA 0.041 4.381 4.340 0.000 0.000 0.200 262 Q C 1.854 177.816 176.000 -0.064 0.000 0.974 262 Q CA 1.654 57.432 55.803 -0.041 0.000 0.840 262 Q CB -0.368 28.364 28.738 -0.010 0.000 0.898 262 Q HN 0.311 nan 8.270 nan 0.000 0.430 263 A N 0.220 123.011 122.820 -0.048 0.000 1.902 263 A HA -0.144 4.176 4.320 0.000 0.000 0.217 263 A C 1.989 179.460 177.584 -0.188 0.000 1.181 263 A CA 1.492 53.484 52.037 -0.074 0.000 0.623 263 A CB -0.917 18.079 19.000 -0.007 0.000 0.818 263 A HN 0.483 nan 8.150 nan 0.000 0.443 264 L N 0.142 121.228 121.223 -0.227 0.000 1.989 264 L HA -0.143 4.197 4.340 0.000 0.000 0.211 264 L C 2.246 178.910 176.870 -0.344 0.000 1.071 264 L CA 1.936 56.588 54.840 -0.314 0.000 0.749 264 L CB -0.578 41.327 42.059 -0.257 0.000 0.890 264 L HN 0.444 nan 8.230 nan 0.000 0.431 265 I N -0.308 120.088 120.570 -0.290 0.000 2.226 265 I HA -0.285 3.885 4.170 0.000 0.000 0.245 265 I C 2.022 177.832 176.117 -0.511 0.000 1.100 265 I CA 1.402 62.458 61.300 -0.407 0.000 1.374 265 I CB -0.565 37.263 38.000 -0.287 0.000 1.057 265 I HN 0.300 nan 8.210 nan 0.000 0.413 266 D N 0.299 120.538 120.400 -0.268 0.000 2.144 266 D HA -0.132 4.508 4.640 0.000 0.000 0.199 266 D C 2.230 178.438 176.300 -0.154 0.000 0.984 266 D CA 1.476 55.391 54.000 -0.143 0.000 0.834 266 D CB -0.359 40.408 40.800 -0.055 0.000 0.955 266 D HN 0.272 nan 8.370 nan 0.000 0.465 267 T N 0.937 115.367 114.554 -0.207 0.000 2.777 267 T HA -0.027 4.323 4.350 0.000 0.000 0.266 267 T C 2.239 176.780 174.700 -0.264 0.000 1.040 267 T CA 0.401 62.387 62.100 -0.189 0.000 1.141 267 T CB -0.129 68.609 68.868 -0.216 0.000 0.868 267 T HN 0.136 nan 8.240 nan 0.000 0.444 268 I N 0.565 120.880 120.570 -0.425 0.000 2.163 268 I HA -0.242 3.929 4.170 0.000 0.000 0.243 268 I C 2.384 178.168 176.117 -0.554 0.000 1.085 268 I CA 1.620 62.524 61.300 -0.659 0.000 1.347 268 I CB -0.417 37.236 38.000 -0.579 0.000 1.044 268 I HN 0.427 nan 8.210 nan 0.000 0.408 269 H N -0.613 118.273 119.070 -0.308 0.000 2.387 269 H HA -0.119 4.437 4.556 0.000 0.000 0.299 269 H C 2.551 177.789 175.328 -0.151 0.000 1.090 269 H CA 1.151 57.076 56.048 -0.204 0.000 1.332 269 H CB 0.083 29.770 29.762 -0.125 0.000 1.386 269 H HN 0.226 nan 8.280 nan 0.000 0.516 270 S N -0.182 115.515 115.700 -0.005 0.000 2.368 270 S HA -0.140 4.330 4.470 0.000 0.000 0.225 270 S C 2.420 177.045 174.600 0.042 0.000 1.030 270 S CA 0.958 59.166 58.200 0.014 0.000 0.999 270 S CB -0.442 62.766 63.200 0.013 0.000 0.844 270 S HN 0.655 nan 8.310 nan 0.000 0.459 271 G N 0.737 109.544 108.800 0.012 0.000 2.408 271 G HA2 -0.175 3.786 3.960 0.000 0.000 0.217 271 G HA3 -0.175 3.786 3.960 0.000 0.000 0.217 271 G C 1.320 176.398 174.900 0.296 0.000 1.150 271 G CA 0.403 45.663 45.100 0.267 0.000 0.776 271 G HN 0.469 nan 8.290 nan 0.000 0.542 272 Q N 0.150 119.947 119.800 -0.005 0.000 2.119 272 Q HA 0.068 4.408 4.340 0.000 0.000 0.201 272 Q C 2.994 179.033 176.000 0.065 0.000 0.972 272 Q CA 1.159 57.006 55.803 0.074 0.000 0.847 272 Q CB -0.226 28.501 28.738 -0.019 0.000 0.903 272 Q HN 0.464 nan 8.270 nan 0.000 0.433 273 A N 1.148 123.991 122.820 0.038 0.000 1.902 273 A HA -0.154 4.166 4.320 0.000 0.000 0.217 273 A C 2.310 179.917 177.584 0.038 0.000 1.181 273 A CA 1.605 53.657 52.037 0.024 0.000 0.623 273 A CB -0.884 18.127 19.000 0.017 0.000 0.818 273 A HN 0.403 nan 8.150 nan 0.000 0.443 274 A N -0.245 122.622 122.820 0.079 0.000 1.908 274 A HA -0.105 4.215 4.320 0.000 0.000 0.218 274 A C 2.143 179.739 177.584 0.020 0.000 1.181 274 A CA 1.594 53.679 52.037 0.080 0.000 0.627 274 A CB -0.647 18.447 19.000 0.158 0.000 0.818 274 A HN 0.485 nan 8.150 nan 0.000 0.445 275 L N -0.659 120.577 121.223 0.022 0.000 2.201 275 L HA -0.185 4.155 4.340 0.000 0.000 0.212 275 L C 2.591 179.391 176.870 -0.116 0.000 1.105 275 L CA 0.758 55.526 54.840 -0.119 0.000 0.775 275 L CB -0.391 41.591 42.059 -0.128 0.000 0.913 275 L HN 0.387 nan 8.230 nan 0.000 0.440 276 Q N -0.235 119.534 119.800 -0.052 0.000 2.291 276 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 276 Q C 2.107 178.075 176.000 -0.053 0.000 0.976 276 Q CA 1.338 57.111 55.803 -0.048 0.000 0.875 276 Q CB -0.439 28.283 28.738 -0.026 0.000 0.927 276 Q HN 0.511 nan 8.270 nan 0.000 0.450 277 G N -0.344 108.424 108.800 -0.053 0.000 2.920 277 G HA2 0.122 4.082 3.960 0.000 0.000 0.208 277 G HA3 0.122 4.082 3.960 0.000 0.000 0.208 277 G C 0.477 175.337 174.900 -0.067 0.000 1.159 277 G CA -0.206 44.868 45.100 -0.043 0.000 0.784 277 G HN 0.147 nan 8.290 nan 0.000 0.535 278 L N 0.874 122.024 121.223 -0.121 0.000 2.395 278 L HA 0.235 4.575 4.340 0.000 0.000 0.269 278 L C -0.755 176.066 176.870 -0.082 0.000 1.133 278 L CA -1.780 52.973 54.840 -0.146 0.000 0.812 278 L CB 1.749 43.637 42.059 -0.285 0.000 1.125 278 L HN -0.058 nan 8.230 nan 0.000 0.452 279 P HA -0.033 nan 4.420 nan 0.000 0.225 279 P C 0.233 177.516 177.300 -0.028 0.000 1.156 279 P CA 0.718 63.803 63.100 -0.024 0.000 0.787 279 P CB 0.031 31.730 31.700 -0.001 0.000 0.802 280 T N -3.926 110.604 114.554 -0.039 0.000 2.908 280 T HA 0.382 4.732 4.350 0.000 0.000 0.290 280 T C 1.220 175.890 174.700 -0.049 0.000 1.034 280 T CA -0.090 61.989 62.100 -0.034 0.000 1.010 280 T CB 1.749 70.604 68.868 -0.022 0.000 1.068 280 T HN -0.054 nan 8.240 nan 0.000 0.481 281 S N 1.249 116.926 115.700 -0.039 0.000 2.382 281 S HA -0.207 4.263 4.470 0.000 0.000 0.228 281 S C 2.137 176.707 174.600 -0.050 0.000 1.027 281 S CA 1.797 59.971 58.200 -0.042 0.000 0.991 281 S CB -1.661 61.522 63.200 -0.029 0.000 0.823 281 S HN 1.066 nan 8.310 nan 0.000 0.469 282 T N -0.031 114.498 114.554 -0.043 0.000 2.788 282 T HA -0.148 4.202 4.350 0.000 0.000 0.268 282 T C 1.958 176.617 174.700 -0.069 0.000 1.044 282 T CA 1.430 63.503 62.100 -0.045 0.000 1.139 282 T CB -0.686 68.166 68.868 -0.027 0.000 0.867 282 T HN 0.553 nan 8.240 nan 0.000 0.454 283 Q N 0.431 120.185 119.800 -0.077 0.000 2.046 283 Q HA 0.029 4.369 4.340 0.000 0.000 0.200 283 Q C 2.739 178.623 176.000 -0.193 0.000 0.975 283 Q CA 1.194 56.927 55.803 -0.117 0.000 0.836 283 Q CB -0.143 28.530 28.738 -0.109 0.000 0.896 283 Q HN 0.433 nan 8.270 nan 0.000 0.428 284 R N 0.764 121.163 120.500 -0.168 0.000 2.112 284 R HA -0.180 4.160 4.340 0.000 0.000 0.242 284 R C 1.700 177.918 176.300 -0.137 0.000 1.137 284 R CA 2.071 58.075 56.100 -0.161 0.000 0.944 284 R CB -0.164 30.076 30.300 -0.101 0.000 0.857 284 R HN 0.271 nan 8.270 nan 0.000 0.435 285 D N -0.279 120.060 120.400 -0.100 0.000 2.183 285 D HA -0.089 4.551 4.640 0.000 0.000 0.203 285 D C 1.282 177.520 176.300 -0.103 0.000 0.969 285 D CA 0.944 54.899 54.000 -0.075 0.000 0.842 285 D CB -0.291 40.477 40.800 -0.053 0.000 0.957 285 D HN 0.164 nan 8.370 nan 0.000 0.484 286 D N -0.084 120.232 120.400 -0.140 0.000 2.097 286 D HA -0.091 4.550 4.640 0.000 0.000 0.195 286 D C 1.884 178.070 176.300 -0.190 0.000 0.989 286 D CA 0.567 54.458 54.000 -0.181 0.000 0.827 286 D CB 0.010 40.702 40.800 -0.179 0.000 0.966 286 D HN 0.096 nan 8.370 nan 0.000 0.456 287 L N 0.190 121.254 121.223 -0.264 0.000 2.307 287 L HA 0.197 4.538 4.340 0.000 0.000 0.211 287 L C 2.244 178.998 176.870 -0.194 0.000 1.099 287 L CA 0.545 55.159 54.840 -0.377 0.000 0.816 287 L CB -1.340 40.109 42.059 -1.016 0.000 0.952 287 L HN -0.071 nan 8.230 nan 0.000 0.455 288 A N 0.138 122.897 122.820 -0.100 0.000 2.019 288 A HA -0.076 4.245 4.320 0.000 0.000 0.219 288 A C 2.456 180.172 177.584 0.221 0.000 1.164 288 A CA 1.369 53.506 52.037 0.167 0.000 0.644 288 A CB -0.363 18.723 19.000 0.144 0.000 0.805 288 A HN 0.340 nan 8.150 nan 0.000 0.449 289 A N -1.238 121.616 122.820 0.057 0.000 2.070 289 A HA 0.017 4.338 4.320 0.000 0.000 0.220 289 A C 1.764 179.317 177.584 -0.052 0.000 1.159 289 A CA 1.153 53.178 52.037 -0.019 0.000 0.656 289 A CB -0.745 18.154 19.000 -0.167 0.000 0.800 289 A HN 0.473 nan 8.150 nan 0.000 0.453 290 F N -1.308 118.589 119.950 -0.089 0.000 2.269 290 F HA -0.090 4.437 4.527 0.000 0.000 0.301 290 F C 1.623 177.498 175.800 0.124 0.000 1.082 290 F CA 1.056 58.986 58.000 -0.116 0.000 1.360 290 F CB -0.465 38.278 39.000 -0.428 0.000 1.041 290 F HN 0.253 nan 8.300 nan 0.000 0.512 291 F N -0.462 119.820 119.950 0.553 0.000 2.546 291 F HA -0.120 4.407 4.527 0.000 0.000 0.298 291 F C 2.328 178.342 175.800 0.358 0.000 1.120 291 F CA 0.705 59.059 58.000 0.590 0.000 1.456 291 F CB -1.281 38.010 39.000 0.485 0.000 1.088 291 F HN -0.189 nan 8.300 nan 0.000 0.572 292 S N -0.938 114.955 115.700 0.321 0.000 2.447 292 S HA -0.232 4.238 4.470 0.000 0.000 0.233 292 S C 1.835 176.465 174.600 0.050 0.000 1.006 292 S CA 0.568 58.863 58.200 0.157 0.000 0.957 292 S CB -0.720 62.526 63.200 0.076 0.000 0.773 292 S HN 0.556 nan 8.310 nan 0.000 0.507 293 Y N 1.951 122.162 120.300 -0.149 0.000 2.193 293 Y HA -0.237 4.313 4.550 0.000 0.000 0.285 293 Y C 1.266 176.817 175.900 -0.581 0.000 1.166 293 Y CA 1.378 59.257 58.100 -0.368 0.000 1.181 293 Y CB -0.568 37.618 38.460 -0.457 0.000 0.976 293 Y HN 0.260 nan 8.280 nan 0.000 0.520 294 F N -0.435 119.302 119.950 -0.354 0.000 2.780 294 F HA 0.067 4.594 4.527 0.000 0.000 0.299 294 F C 1.755 177.350 175.800 -0.342 0.000 1.146 294 F CA 0.911 58.501 58.000 -0.684 0.000 1.428 294 F CB -0.347 38.413 39.000 -0.400 0.000 1.115 294 F HN 0.057 nan 8.300 nan 0.000 0.583 295 D N -0.493 119.874 120.400 -0.056 0.000 2.350 295 D HA 0.029 4.669 4.640 0.000 0.000 0.213 295 D C 0.686 176.977 176.300 -0.015 0.000 1.031 295 D CA 0.558 54.563 54.000 0.008 0.000 0.861 295 D CB 0.271 41.099 40.800 0.045 0.000 0.926 295 D HN 0.204 nan 8.370 nan 0.000 0.520 296 T N -2.199 112.311 114.554 -0.073 0.000 2.858 296 T HA 0.499 4.849 4.350 0.000 0.000 0.285 296 T C -0.203 174.487 174.700 -0.017 0.000 1.052 296 T CA -1.069 61.009 62.100 -0.037 0.000 1.009 296 T CB 2.027 70.876 68.868 -0.032 0.000 1.241 296 T HN 0.001 nan 8.240 nan 0.000 0.542 297 E N 0.399 120.610 120.200 0.018 0.000 2.232 297 E HA 0.464 4.814 4.350 0.000 0.000 0.265 297 E C -0.557 176.064 176.600 0.035 0.000 1.001 297 E CA -0.950 55.479 56.400 0.048 0.000 0.870 297 E CB 1.234 30.948 29.700 0.023 0.000 1.175 297 E HN 0.413 nan 8.360 nan 0.000 0.407 298 R N 0.000 120.525 120.500 0.042 0.000 2.786 298 R HA 0.000 4.340 4.340 0.000 0.000 0.208 298 R CA 0.000 56.133 56.100 0.055 0.000 0.921 298 R CB 0.000 30.338 30.300 0.064 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535