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 2wpo_1_C DATA FIRST_RESID 4 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAQXXXXXXL DATA SEQUENCE SVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRCDDVEQ XXXXXXXXTT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVMQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXXSGDP FRSDSYGLLG NSVDAMYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.279 176.300 -0.035 0.000 2.045 4 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 4 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 5 E N 0.398 120.579 120.200 -0.032 0.000 2.216 5 E HA -0.060 nan 4.350 nan 0.000 0.192 5 E C 1.541 178.117 176.600 -0.039 0.000 0.973 5 E CA 1.364 57.744 56.400 -0.032 0.000 0.851 5 E CB -0.193 29.491 29.700 -0.026 0.000 0.804 5 E HN 0.217 8.559 8.360 -0.030 0.000 0.477 6 Q N 1.350 121.126 119.800 -0.041 0.000 2.014 6 Q HA -0.352 nan 4.340 nan 0.000 0.207 6 Q C 2.326 178.290 176.000 -0.059 0.000 0.993 6 Q CA 3.608 59.382 55.803 -0.047 0.000 0.850 6 Q CB -0.668 28.042 28.738 -0.046 0.000 0.916 6 Q HN 0.300 8.548 8.270 -0.037 0.000 0.417 7 Q N -2.893 116.870 119.800 -0.063 0.000 2.112 7 Q HA -0.293 nan 4.340 nan 0.000 0.206 7 Q C 2.387 178.341 176.000 -0.077 0.000 0.987 7 Q CA 2.889 58.645 55.803 -0.077 0.000 0.858 7 Q CB -0.880 27.812 28.738 -0.077 0.000 0.905 7 Q HN 0.295 8.531 8.270 -0.057 0.000 0.420 8 S N -0.393 115.270 115.700 -0.062 0.000 2.399 8 S HA -0.364 nan 4.470 nan 0.000 0.231 8 S C 1.412 175.978 174.600 -0.056 0.000 1.022 8 S CA 2.543 60.709 58.200 -0.056 0.000 0.983 8 S CB -0.216 62.959 63.200 -0.042 0.000 0.803 8 S HN -0.453 7.753 8.310 -0.055 0.071 0.480 9 Q N -1.252 118.515 119.800 -0.055 0.000 2.170 9 Q HA -0.183 nan 4.340 nan 0.000 0.203 9 Q C 2.116 178.074 176.000 -0.069 0.000 0.976 9 Q CA 2.574 58.345 55.803 -0.053 0.000 0.858 9 Q CB 0.342 29.050 28.738 -0.050 0.000 0.907 9 Q HN -0.082 7.926 8.270 -0.054 0.229 0.433 10 A N -0.636 122.133 122.820 -0.085 0.000 1.970 10 A HA -0.043 nan 4.320 nan 0.000 0.216 10 A C 1.921 179.434 177.584 -0.119 0.000 1.170 10 A CA 2.490 54.461 52.037 -0.110 0.000 0.645 10 A CB -0.290 18.635 19.000 -0.125 0.000 0.816 10 A HN -0.646 7.319 8.150 -0.082 0.135 0.447 11 V N -2.955 116.894 119.914 -0.107 0.000 3.623 11 V HA -0.097 nan 4.120 nan 0.000 0.274 11 V C -0.407 175.637 176.094 -0.084 0.000 1.244 11 V CA -0.258 61.976 62.300 -0.110 0.000 1.182 11 V CB -2.076 29.687 31.823 -0.100 0.000 0.925 11 V HN -0.299 7.733 8.190 -0.095 0.101 0.462 12 A N 0.853 123.629 122.820 -0.073 0.000 2.313 12 A HA 0.363 nan 4.320 nan 0.000 0.261 12 A C -2.493 175.053 177.584 -0.063 0.000 1.090 12 A CA -2.256 49.749 52.037 -0.052 0.000 0.807 12 A CB -0.459 18.519 19.000 -0.035 0.000 1.055 12 A HN -0.710 7.278 8.150 -0.079 0.115 0.492 13 P HA -0.114 nan 4.420 nan 0.000 0.267 13 P C -1.663 175.563 177.300 -0.123 0.000 1.200 13 P CA 0.571 63.591 63.100 -0.134 0.000 0.772 13 P CB 0.251 31.828 31.700 -0.205 0.000 0.855 14 V N 1.859 121.685 119.914 -0.147 0.000 2.483 14 V HA 0.482 nan 4.120 nan 0.000 0.297 14 V C -1.100 174.965 176.094 -0.048 0.000 1.027 14 V CA -0.334 61.960 62.300 -0.011 0.000 0.855 14 V CB 2.428 34.277 31.823 0.043 0.000 0.995 14 V HN -0.120 7.968 8.190 -0.169 0.000 0.424 15 Y N 6.202 126.532 120.300 0.051 0.000 2.316 15 Y HA 0.600 nan 4.550 nan 0.000 0.324 15 Y C -1.512 174.413 175.900 0.043 0.000 1.267 15 Y CA 0.009 58.106 58.100 -0.005 0.000 1.311 15 Y CB 1.454 39.875 38.460 -0.066 0.000 1.267 15 Y HN 0.805 9.244 8.280 0.415 0.089 0.516 16 V N -0.047 119.917 119.914 0.082 0.000 2.932 16 V HA 0.743 nan 4.120 nan 0.000 0.307 16 V C -2.454 173.553 176.094 -0.145 0.000 1.147 16 V CA -1.482 60.740 62.300 -0.130 0.000 0.951 16 V CB 4.299 35.928 31.823 -0.323 0.000 1.031 16 V HN 0.657 8.882 8.190 0.058 0.000 0.426 17 G N 4.224 112.924 108.800 -0.168 0.000 2.692 17 G HA2 0.869 nan 3.960 nan 0.000 0.291 17 G HA3 0.869 nan 3.960 nan 0.000 0.291 17 G C -2.933 171.696 174.900 -0.452 0.000 1.423 17 G CA -0.936 43.952 45.100 -0.354 0.000 0.843 17 G HN 0.293 8.499 8.290 -0.141 0.000 0.486 18 G N -2.449 105.627 108.800 -1.208 0.000 2.325 18 G HA2 0.245 nan 3.960 nan 0.000 0.297 18 G HA3 0.245 nan 3.960 nan 0.000 0.297 18 G C -2.656 171.636 174.900 -1.013 0.000 1.448 18 G CA 0.495 45.050 45.100 -0.907 0.000 0.838 18 G HN -0.387 6.808 8.290 -1.825 0.000 0.579 19 F N 0.495 120.199 119.950 -0.410 0.000 2.472 19 F HA 0.101 nan 4.527 nan 0.000 0.364 19 F C 0.044 175.741 175.800 -0.170 0.000 1.090 19 F CA 0.825 58.685 58.000 -0.233 0.000 1.188 19 F CB 0.572 39.508 39.000 -0.107 0.000 1.105 19 F HN 0.268 8.463 8.300 -0.175 0.000 0.536 20 L N 2.139 123.376 121.223 0.023 0.000 2.418 20 L HA -0.043 nan 4.340 nan 0.000 0.218 20 L C -1.107 175.823 176.870 0.100 0.000 1.125 20 L CA 0.726 55.583 54.840 0.029 0.000 0.835 20 L CB 0.233 42.290 42.059 -0.004 0.000 0.953 20 L HN 0.134 8.365 8.230 0.003 0.000 0.454 21 A N -5.478 117.413 122.820 0.118 0.000 2.573 21 A HA 0.228 nan 4.320 nan 0.000 0.299 21 A C -2.344 175.207 177.584 -0.056 0.000 1.060 21 A CA 0.059 52.145 52.037 0.083 0.000 0.736 21 A CB 2.415 21.501 19.000 0.143 0.000 1.280 21 A HN -0.889 7.311 8.150 0.166 0.050 0.401 22 R N 3.114 123.564 120.500 -0.083 0.000 2.278 22 R HA 0.528 nan 4.340 nan 0.000 0.322 22 R C 0.755 177.027 176.300 -0.047 0.000 1.058 22 R CA -3.304 52.645 56.100 -0.251 0.000 0.991 22 R CB -0.058 30.107 30.300 -0.226 0.000 1.140 22 R HN 0.675 8.948 8.270 0.004 0.000 0.518 23 Y N 2.806 123.051 120.300 -0.093 0.000 2.264 23 Y HA -0.415 nan 4.550 nan 0.000 0.282 23 Y C 0.802 176.672 175.900 -0.050 0.000 1.204 23 Y CA 1.260 59.325 58.100 -0.058 0.000 1.228 23 Y CB -0.924 37.504 38.460 -0.053 0.000 0.971 23 Y HN 0.418 8.338 8.280 -0.475 0.075 0.538 24 D N -5.301 115.150 120.400 0.085 0.000 2.325 24 D HA -0.045 nan 4.640 nan 0.000 0.234 24 D C 0.264 176.591 176.300 0.044 0.000 1.122 24 D CA -0.275 53.752 54.000 0.044 0.000 0.850 24 D CB 0.018 40.824 40.800 0.009 0.000 0.921 24 D HN -0.125 8.201 8.370 0.021 0.056 0.513 25 Q N 0.403 120.236 119.800 0.055 0.000 2.322 25 Q HA 0.236 nan 4.340 nan 0.000 0.265 25 Q C -0.727 175.300 176.000 0.045 0.000 0.985 25 Q CA -1.169 54.670 55.803 0.061 0.000 0.849 25 Q CB 1.627 30.411 28.738 0.076 0.000 1.274 25 Q HN -0.330 7.892 8.270 0.067 0.088 0.449 26 S N 5.022 120.740 115.700 0.030 0.000 2.416 26 S HA 0.273 nan 4.470 nan 0.000 0.287 26 S C -1.551 173.053 174.600 0.007 0.000 1.139 26 S CA -1.846 56.363 58.200 0.016 0.000 1.058 26 S CB 0.509 63.714 63.200 0.008 0.000 0.967 26 S HN 0.227 8.557 8.310 0.033 0.000 0.495 27 P HA -0.065 nan 4.420 nan 0.000 0.267 27 P C -0.833 176.466 177.300 -0.002 0.000 1.201 27 P CA 0.127 63.233 63.100 0.010 0.000 0.775 27 P CB 0.594 32.306 31.700 0.020 0.000 0.854 28 D N 0.202 120.598 120.400 -0.007 0.000 2.289 28 D HA -0.228 nan 4.640 nan 0.000 0.207 28 D C -0.341 175.958 176.300 -0.001 0.000 0.966 28 D CA 1.151 55.144 54.000 -0.011 0.000 0.868 28 D CB 0.233 41.022 40.800 -0.019 0.000 0.943 28 D HN 0.572 8.939 8.370 -0.004 0.000 0.514 29 E N -0.683 119.520 120.200 0.006 0.000 2.199 29 E HA 0.231 nan 4.350 nan 0.000 0.269 29 E C 0.016 176.623 176.600 0.011 0.000 0.899 29 E CA -1.089 55.317 56.400 0.009 0.000 0.772 29 E CB 2.370 32.078 29.700 0.014 0.000 1.155 29 E HN -0.668 7.671 8.360 0.009 0.027 0.408 30 A N 6.329 129.153 122.820 0.008 0.000 1.892 30 A HA -0.351 nan 4.320 nan 0.000 0.218 30 A C 1.308 178.900 177.584 0.013 0.000 1.188 30 A CA 3.262 55.303 52.037 0.007 0.000 0.631 30 A CB -0.511 18.492 19.000 0.005 0.000 0.822 30 A HN 0.691 8.845 8.150 0.006 0.000 0.447 31 E N -3.054 117.156 120.200 0.017 0.000 2.448 31 E HA -0.246 nan 4.350 nan 0.000 0.203 31 E C 0.887 177.509 176.600 0.037 0.000 1.046 31 E CA 1.937 58.352 56.400 0.026 0.000 0.871 31 E CB -1.164 28.550 29.700 0.024 0.000 0.790 31 E HN 0.453 8.821 8.360 0.015 0.000 0.545 32 L N -2.619 118.624 121.223 0.034 0.000 2.558 32 L HA -0.066 nan 4.340 nan 0.000 0.225 32 L C 0.334 177.229 176.870 0.042 0.000 1.128 32 L CA -0.521 54.347 54.840 0.047 0.000 0.868 32 L CB 0.365 42.451 42.059 0.046 0.000 1.006 32 L HN -0.703 7.358 8.230 0.027 0.185 0.454 33 L N 0.077 121.312 121.223 0.021 0.000 2.540 33 L HA -0.217 nan 4.340 nan 0.000 0.276 33 L C -1.154 175.701 176.870 -0.024 0.000 1.212 33 L CA 1.424 56.264 54.840 -0.000 0.000 0.893 33 L CB 0.190 42.240 42.059 -0.016 0.000 1.138 33 L HN -0.494 7.691 8.230 0.019 0.057 0.491 34 L N 4.096 125.297 121.223 -0.036 0.000 2.440 34 L HA 0.410 nan 4.340 nan 0.000 0.261 34 L C -2.089 174.710 176.870 -0.117 0.000 1.382 34 L CA -1.831 52.948 54.840 -0.102 0.000 0.871 34 L CB 1.262 43.322 42.059 0.000 0.000 1.052 34 L HN -0.120 8.104 8.230 -0.009 0.000 0.509 35 P HA 0.134 nan 4.420 nan 0.000 0.269 35 P C -0.050 176.993 177.300 -0.430 0.000 1.215 35 P CA -0.370 62.564 63.100 -0.277 0.000 0.780 35 P CB 0.908 32.472 31.700 -0.226 0.000 0.898 36 R N 3.162 123.233 120.500 -0.715 0.000 2.096 36 R HA -0.511 nan 4.340 nan 0.000 0.240 36 R C 1.355 177.448 176.300 -0.345 0.000 1.139 36 R CA 4.178 59.751 56.100 -0.878 0.000 0.952 36 R CB -0.256 29.509 30.300 -0.892 0.000 0.854 36 R HN 0.676 8.534 8.270 -0.686 0.000 0.436 37 D N -5.422 114.827 120.400 -0.252 0.000 2.219 37 D HA -0.159 nan 4.640 nan 0.000 0.205 37 D C 2.017 178.243 176.300 -0.125 0.000 0.970 37 D CA 3.082 57.002 54.000 -0.132 0.000 0.851 37 D CB -0.813 39.923 40.800 -0.107 0.000 0.943 37 D HN 0.459 8.664 8.370 -0.275 0.000 0.488 38 V N 1.096 120.858 119.914 -0.253 0.000 2.283 38 V HA -0.285 nan 4.120 nan 0.000 0.243 38 V C 2.090 177.865 176.094 -0.533 0.000 1.039 38 V CA 3.445 65.484 62.300 -0.435 0.000 1.016 38 V CB -0.564 30.885 31.823 -0.623 0.000 0.650 38 V HN -0.552 7.327 8.190 -0.285 0.140 0.449 39 V N 0.195 119.901 119.914 -0.346 0.000 2.220 39 V HA -0.576 nan 4.120 nan 0.000 0.246 39 V C 1.863 178.104 176.094 0.246 0.000 1.049 39 V CA 4.823 67.156 62.300 0.055 0.000 1.003 39 V CB -1.188 30.785 31.823 0.250 0.000 0.634 39 V HN -0.216 7.784 8.190 -0.318 0.000 0.444 40 E N -1.763 118.533 120.200 0.161 0.000 2.086 40 E HA -0.541 nan 4.350 nan 0.000 0.205 40 E C 2.135 178.890 176.600 0.259 0.000 1.027 40 E CA 3.616 60.131 56.400 0.192 0.000 0.830 40 E CB -0.512 29.259 29.700 0.119 0.000 0.751 40 E HN -0.029 8.376 8.360 0.075 0.000 0.456 41 H N 0.513 119.669 119.070 0.143 0.000 2.321 41 H HA -0.312 nan 4.556 nan 0.000 0.300 41 H C 2.152 177.694 175.328 0.355 0.000 1.087 41 H CA 3.555 59.718 56.048 0.192 0.000 1.319 41 H CB 0.119 29.950 29.762 0.116 0.000 1.379 41 H HN -0.472 7.951 8.280 0.238 0.000 0.501 42 W N -1.446 119.884 121.300 0.051 0.000 2.332 42 W HA -0.321 nan 4.660 nan 0.000 0.321 42 W C 2.471 179.071 176.519 0.135 0.000 1.219 42 W CA 2.662 59.998 57.345 -0.015 0.000 1.277 42 W CB -0.666 28.747 29.460 -0.077 0.000 1.161 42 W HN 0.119 8.390 8.180 0.458 0.184 0.476 43 L N -2.160 119.422 121.223 0.597 0.000 1.991 43 L HA -0.543 nan 4.340 nan 0.000 0.221 43 L C 1.452 178.490 176.870 0.279 0.000 1.079 43 L CA 3.812 58.905 54.840 0.421 0.000 0.778 43 L CB -0.899 41.339 42.059 0.299 0.000 0.893 43 L HN 0.249 8.783 8.230 0.686 0.108 0.437 44 H N -2.446 116.697 119.070 0.122 0.000 2.290 44 H HA -0.256 nan 4.556 nan 0.000 0.298 44 H C 1.425 176.762 175.328 0.015 0.000 1.087 44 H CA 2.147 58.227 56.048 0.054 0.000 1.291 44 H CB 0.714 30.497 29.762 0.035 0.000 1.369 44 H HN -0.608 7.867 8.280 0.325 0.000 0.492 45 A N -0.835 122.049 122.820 0.107 0.000 1.892 45 A HA -0.329 nan 4.320 nan 0.000 0.218 45 A C 0.945 178.560 177.584 0.051 0.000 1.188 45 A CA 2.181 54.203 52.037 -0.025 0.000 0.631 45 A CB -0.211 18.677 19.000 -0.188 0.000 0.822 45 A HN -0.324 7.847 8.150 0.036 0.000 0.447 54 S N 1.493 117.232 115.700 0.065 0.000 2.574 54 S HA 0.237 nan 4.470 nan 0.000 0.160 54 S C -0.477 174.157 174.600 0.056 0.000 1.125 54 S CA -0.182 58.050 58.200 0.053 0.000 1.836 54 S CB 0.402 63.629 63.200 0.045 0.000 0.514 54 S HN 0.375 8.729 8.310 0.073 0.000 0.411 55 V N 0.501 120.445 119.914 0.050 0.000 2.928 55 V HA -0.095 nan 4.120 nan 0.000 0.307 55 V C -1.045 175.090 176.094 0.069 0.000 1.105 55 V CA -0.269 62.059 62.300 0.047 0.000 1.223 55 V CB 0.421 32.267 31.823 0.039 0.000 0.930 55 V HN -0.323 7.893 8.190 0.044 0.000 0.499 56 A N 4.375 127.239 122.820 0.073 0.000 2.354 56 A HA 0.277 nan 4.320 nan 0.000 0.281 56 A C -0.675 176.982 177.584 0.123 0.000 1.174 56 A CA -0.868 51.242 52.037 0.122 0.000 0.828 56 A CB 0.320 19.430 19.000 0.183 0.000 1.099 56 A HN 0.202 8.380 8.150 0.047 0.000 0.516 57 L N 4.002 125.299 121.223 0.124 0.000 2.529 57 L HA 0.029 nan 4.340 nan 0.000 0.287 57 L C -1.067 175.878 176.870 0.125 0.000 1.241 57 L CA -0.995 53.920 54.840 0.124 0.000 0.857 57 L CB -0.064 42.069 42.059 0.124 0.000 1.113 57 L HN 0.324 8.626 8.230 0.119 0.000 0.504 58 P HA 0.362 nan 4.420 nan 0.000 0.284 58 P C -2.182 175.143 177.300 0.043 0.000 1.258 58 P CA -1.101 62.038 63.100 0.065 0.000 0.824 58 P CB 1.006 32.709 31.700 0.006 0.000 1.038 59 L N 0.450 121.673 121.223 0.001 0.000 2.325 59 L HA 0.581 nan 4.340 nan 0.000 0.281 59 L C -2.050 174.757 176.870 -0.106 0.000 1.004 59 L CA -1.315 53.500 54.840 -0.042 0.000 0.823 59 L CB 2.232 44.257 42.059 -0.057 0.000 1.236 59 L HN 0.399 8.541 8.230 0.011 0.094 0.415 60 N N 4.141 122.752 118.700 -0.148 0.000 2.509 60 N HA 0.660 nan 4.740 nan 0.000 0.280 60 N C -1.514 173.844 175.510 -0.252 0.000 1.306 60 N CA -1.868 51.058 53.050 -0.207 0.000 0.782 60 N CB 2.879 41.230 38.487 -0.226 0.000 1.493 60 N HN 0.090 8.404 8.380 -0.111 0.000 0.498 61 I N -0.641 119.756 120.570 -0.288 0.000 2.396 61 I HA -0.067 nan 4.170 nan 0.000 0.289 61 I C 0.349 176.372 176.117 -0.157 0.000 1.056 61 I CA -1.285 59.810 61.300 -0.342 0.000 1.365 61 I CB -2.317 35.454 38.000 -0.381 0.000 1.407 61 I HN 0.464 8.424 8.210 -0.244 0.104 0.509 62 N N 9.849 128.474 118.700 -0.125 0.000 2.689 62 N HA -0.515 nan 4.740 nan 0.000 0.263 62 N C -0.961 174.611 175.510 0.102 0.000 0.987 62 N CA 1.606 54.654 53.050 -0.004 0.000 0.782 62 N CB -1.138 37.416 38.487 0.112 0.000 0.903 62 N HN 0.759 8.927 8.380 -0.179 0.105 0.547 63 H N -9.276 109.852 119.070 0.097 0.000 3.612 63 H HA -0.458 nan 4.556 nan 0.000 0.212 63 H C -0.865 174.469 175.328 0.010 0.000 1.041 63 H CA 1.649 57.804 56.048 0.178 0.000 1.205 63 H CB -1.114 28.789 29.762 0.235 0.000 1.159 63 H HN -0.144 8.101 8.280 -0.221 -0.098 0.323 64 D N 0.254 120.684 120.400 0.050 0.000 2.343 64 D HA 0.007 nan 4.640 nan 0.000 0.255 64 D C 0.951 177.191 176.300 -0.100 0.000 1.187 64 D CA -0.224 53.768 54.000 -0.013 0.000 0.875 64 D CB 0.376 41.162 40.800 -0.023 0.000 1.136 64 D HN -0.407 7.905 8.370 0.029 0.076 0.469 65 D N 5.015 125.357 120.400 -0.096 0.000 2.263 65 D HA -0.258 nan 4.640 nan 0.000 0.208 65 D C 0.794 177.013 176.300 -0.135 0.000 0.971 65 D CA 2.500 56.423 54.000 -0.129 0.000 0.867 65 D CB -0.520 40.230 40.800 -0.085 0.000 0.929 65 D HN 0.403 8.743 8.370 -0.050 0.000 0.492 66 T N -7.090 107.375 114.554 -0.149 0.000 3.107 66 T HA 0.143 nan 4.350 nan 0.000 0.249 66 T C -0.214 174.265 174.700 -0.369 0.000 1.096 66 T CA 0.195 62.168 62.100 -0.212 0.000 1.012 66 T CB -0.343 68.410 68.868 -0.193 0.000 0.977 66 T HN -0.063 8.464 8.240 -0.126 -0.362 0.527 67 A N 1.598 124.246 122.820 -0.287 0.000 2.956 67 A HA 0.426 nan 4.320 nan 0.000 0.294 67 A C -2.130 175.420 177.584 -0.056 0.000 0.993 67 A CA -0.733 51.138 52.037 -0.277 0.000 1.032 67 A CB 0.493 19.414 19.000 -0.132 0.000 1.129 67 A HN -0.217 7.631 8.150 -0.199 0.182 0.505 68 V N 1.864 121.752 119.914 -0.043 0.000 2.439 68 V HA 0.077 nan 4.120 nan 0.000 0.271 68 V C 0.290 176.413 176.094 0.047 0.000 1.040 68 V CA 1.359 63.638 62.300 -0.034 0.000 1.002 68 V CB -0.734 31.063 31.823 -0.043 0.000 1.000 68 V HN 0.033 8.166 8.190 -0.095 0.000 0.477 69 V N 1.896 121.753 119.914 -0.096 0.000 3.471 69 V HA 0.541 nan 4.120 nan 0.000 0.258 69 V C -0.745 175.334 176.094 -0.026 0.000 1.192 69 V CA -0.200 62.010 62.300 -0.150 0.000 1.116 69 V CB 1.064 32.604 31.823 -0.471 0.000 0.792 69 V HN 0.536 8.633 8.190 -0.155 0.000 0.459 70 G N -1.684 107.113 108.800 -0.006 0.000 2.474 70 G HA2 0.480 nan 3.960 nan 0.000 0.234 70 G HA3 0.480 nan 3.960 nan 0.000 0.234 70 G C -3.000 171.976 174.900 0.126 0.000 1.204 70 G CA 1.050 46.192 45.100 0.071 0.000 0.939 70 G HN -0.378 7.893 8.290 -0.031 0.000 0.491 71 H N -3.156 115.894 119.070 -0.034 0.000 2.985 71 H HA 0.722 nan 4.556 nan 0.000 0.360 71 H C -1.973 173.349 175.328 -0.010 0.000 1.221 71 H CA -2.199 53.841 56.048 -0.013 0.000 1.121 71 H CB 2.642 32.405 29.762 0.002 0.000 1.854 71 H HN -0.270 7.978 8.280 -0.054 0.000 0.551 72 V N -0.316 119.586 119.914 -0.020 0.000 2.383 72 V HA 0.145 nan 4.120 nan 0.000 0.275 72 V C -1.075 175.024 176.094 0.009 0.000 1.036 72 V CA -0.798 61.457 62.300 -0.075 0.000 0.889 72 V CB -0.752 31.061 31.823 -0.017 0.000 0.985 72 V HN 0.206 8.465 8.190 0.115 0.000 0.459 73 A N 7.170 129.969 122.820 -0.035 0.000 2.081 73 A HA 0.145 nan 4.320 nan 0.000 0.214 73 A C -1.102 176.665 177.584 0.305 0.000 1.158 73 A CA 1.388 53.525 52.037 0.168 0.000 0.724 73 A CB 1.016 20.087 19.000 0.119 0.000 0.826 73 A HN 0.842 8.814 8.150 -0.133 0.099 0.463 74 A N -3.529 119.438 122.820 0.245 0.000 2.566 74 A HA 0.404 nan 4.320 nan 0.000 0.297 74 A C -2.606 175.050 177.584 0.120 0.000 1.059 74 A CA 0.073 52.250 52.037 0.233 0.000 0.691 74 A CB 2.559 21.795 19.000 0.393 0.000 1.282 74 A HN -0.532 7.707 8.150 0.148 0.000 0.401 75 M N 1.187 120.824 119.600 0.062 0.000 2.386 75 M HA 0.591 nan 4.480 nan 0.000 0.293 75 M C -1.689 174.621 176.300 0.017 0.000 1.120 75 M CA -0.167 55.130 55.300 -0.006 0.000 0.909 75 M CB 4.127 36.657 32.600 -0.117 0.000 1.661 75 M HN 0.157 8.802 8.290 0.062 -0.318 0.452 76 Q N 3.121 122.943 119.800 0.037 0.000 2.295 76 Q HA 0.276 nan 4.340 nan 0.000 0.268 76 Q C -2.281 173.761 176.000 0.070 0.000 1.010 76 Q CA -0.538 55.292 55.803 0.045 0.000 0.856 76 Q CB 4.602 33.355 28.738 0.025 0.000 1.349 76 Q HN 1.006 9.205 8.270 0.045 0.099 0.412 77 S N 5.811 121.570 115.700 0.097 0.000 2.439 77 S HA 0.444 nan 4.470 nan 0.000 0.282 77 S C -0.267 174.407 174.600 0.123 0.000 1.170 77 S CA 0.216 58.513 58.200 0.162 0.000 1.054 77 S CB -0.026 63.321 63.200 0.245 0.000 0.956 77 S HN 0.141 8.504 8.310 0.089 0.000 0.490 78 V N 3.221 123.192 119.914 0.094 0.000 3.420 78 V HA 0.456 nan 4.120 nan 0.000 0.295 78 V C -0.474 175.674 176.094 0.089 0.000 1.201 78 V CA -2.829 59.514 62.300 0.072 0.000 0.995 78 V CB 1.813 33.672 31.823 0.060 0.000 1.244 78 V HN 0.746 8.978 8.190 0.069 0.000 0.466 79 R N 0.354 120.891 120.500 0.062 0.000 2.080 79 R HA -0.329 nan 4.340 nan 0.000 0.236 79 R C 1.373 177.702 176.300 0.049 0.000 1.137 79 R CA 2.941 59.083 56.100 0.069 0.000 0.943 79 R CB -0.220 30.101 30.300 0.035 0.000 0.846 79 R HN 0.541 8.838 8.270 0.046 0.000 0.431 80 D N -5.324 115.022 120.400 -0.091 0.000 2.348 80 D HA -0.039 nan 4.640 nan 0.000 0.211 80 D C -0.439 175.464 176.300 -0.662 0.000 0.998 80 D CA 1.162 54.994 54.000 -0.280 0.000 0.873 80 D CB 0.813 41.384 40.800 -0.381 0.000 0.925 80 D HN 0.143 8.481 8.370 -0.053 0.000 0.524 81 G N -3.364 104.908 108.800 -0.880 0.000 2.323 81 G HA2 -0.020 nan 3.960 nan 0.000 0.291 81 G HA3 -0.020 nan 3.960 nan 0.000 0.291 81 G C -3.031 171.533 174.900 -0.560 0.000 1.278 81 G CA -0.265 43.996 45.100 -1.398 0.000 0.860 81 G HN -1.064 6.944 8.290 -0.469 0.000 0.504 82 L N -0.553 120.552 121.223 -0.196 0.000 2.334 82 L HA 0.986 nan 4.340 nan 0.000 0.277 82 L C -2.151 174.826 176.870 0.177 0.000 1.075 82 L CA -1.646 53.233 54.840 0.065 0.000 0.804 82 L CB 2.510 44.617 42.059 0.080 0.000 1.174 82 L HN -0.026 8.071 8.230 -0.221 0.000 0.438 83 F N 7.540 127.404 119.950 -0.144 0.000 2.563 83 F HA 0.763 nan 4.527 nan 0.000 0.316 83 F C -2.324 173.327 175.800 -0.249 0.000 1.076 83 F CA -1.943 55.835 58.000 -0.370 0.000 0.921 83 F CB 4.248 42.896 39.000 -0.587 0.000 1.209 83 F HN 0.843 9.105 8.300 0.123 0.111 0.462 84 C N 3.717 122.667 119.300 -0.583 0.000 2.802 84 C HA 0.969 nan 4.460 nan 0.000 0.307 84 C C -2.559 172.202 174.990 -0.382 0.000 1.222 84 C CA -3.716 55.117 59.018 -0.309 0.000 1.580 84 C CB 4.198 31.778 27.740 -0.266 0.000 2.119 84 C HN 0.594 8.075 8.230 -1.248 0.000 0.479 85 L N 1.576 122.753 121.223 -0.077 0.000 2.415 85 L HA 0.786 nan 4.340 nan 0.000 0.268 85 L C -1.576 175.243 176.870 -0.085 0.000 0.984 85 L CA -0.490 54.334 54.840 -0.026 0.000 0.853 85 L CB 2.572 44.754 42.059 0.206 0.000 1.215 85 L HN 0.690 8.921 8.230 0.001 0.000 0.419 86 G N 3.355 112.068 108.800 -0.145 0.000 2.568 86 G HA2 0.536 nan 3.960 nan 0.000 0.313 86 G HA3 0.536 nan 3.960 nan 0.000 0.313 86 G C -3.195 171.559 174.900 -0.242 0.000 1.227 86 G CA -1.505 43.469 45.100 -0.209 0.000 0.979 86 G HN 1.005 9.103 8.290 -0.150 0.102 0.486 87 C N 1.258 120.321 119.300 -0.396 0.000 2.381 87 C HA 0.797 nan 4.460 nan 0.000 0.328 87 C C -0.724 174.112 174.990 -0.256 0.000 1.190 87 C CA -1.532 57.223 59.018 -0.438 0.000 1.369 87 C CB 1.080 28.461 27.740 -0.600 0.000 2.029 87 C HN 0.431 8.362 8.230 -0.498 0.000 0.448 88 V N 10.322 130.145 119.914 -0.151 0.000 2.397 88 V HA 0.164 nan 4.120 nan 0.000 0.262 88 V C 0.213 176.279 176.094 -0.047 0.000 1.047 88 V CA 0.439 62.729 62.300 -0.017 0.000 1.003 88 V CB -0.937 30.953 31.823 0.111 0.000 1.037 88 V HN 1.114 9.111 8.190 -0.162 0.096 0.480 89 T N 3.744 118.295 114.554 -0.004 0.000 2.975 89 T HA 0.156 nan 4.350 nan 0.000 0.257 89 T C 0.467 175.179 174.700 0.020 0.000 1.003 89 T CA -0.029 62.071 62.100 -0.001 0.000 0.932 89 T CB 0.752 69.640 68.868 0.034 0.000 1.087 89 T HN 0.484 8.738 8.240 0.023 0.000 0.512 90 S N 3.897 119.625 115.700 0.048 0.000 2.506 90 S HA 0.165 nan 4.470 nan 0.000 0.291 90 S C -0.645 173.963 174.600 0.013 0.000 1.230 90 S CA -2.224 56.005 58.200 0.048 0.000 1.107 90 S CB 0.610 63.844 63.200 0.057 0.000 0.942 90 S HN -0.391 7.956 8.310 0.062 0.000 0.502 91 P HA -0.210 nan 4.420 nan 0.000 0.215 91 P C 1.453 178.720 177.300 -0.054 0.000 1.153 91 P CA 2.590 65.672 63.100 -0.029 0.000 0.853 91 P CB 0.219 31.913 31.700 -0.010 0.000 0.788 92 R N -2.428 118.058 120.500 -0.024 0.000 2.082 92 R HA -0.295 nan 4.340 nan 0.000 0.234 92 R C 2.142 178.337 176.300 -0.174 0.000 1.136 92 R CA 3.703 59.783 56.100 -0.033 0.000 0.935 92 R CB -0.223 30.146 30.300 0.115 0.000 0.842 92 R HN -0.265 8.304 8.270 0.017 -0.289 0.430 93 F N 0.615 120.231 119.950 -0.557 0.000 2.046 93 F HA -0.318 nan 4.527 nan 0.000 0.297 93 F C 1.605 177.187 175.800 -0.364 0.000 1.123 93 F CA 2.614 60.170 58.000 -0.739 0.000 1.199 93 F CB -0.188 38.306 39.000 -0.844 0.000 0.972 93 F HN -0.651 7.508 8.300 -0.235 0.000 0.474 94 L N -2.413 118.586 121.223 -0.374 0.000 2.081 94 L HA -0.583 nan 4.340 nan 0.000 0.212 94 L C 1.979 178.627 176.870 -0.370 0.000 1.080 94 L CA 3.341 57.935 54.840 -0.409 0.000 0.754 94 L CB -0.639 41.296 42.059 -0.205 0.000 0.893 94 L HN 0.364 8.511 8.230 -0.139 0.000 0.433 95 E N -0.322 119.716 120.200 -0.269 0.000 2.047 95 E HA -0.287 nan 4.350 nan 0.000 0.191 95 E C 2.324 178.763 176.600 -0.268 0.000 0.987 95 E CA 2.704 58.971 56.400 -0.221 0.000 0.799 95 E CB -0.530 29.084 29.700 -0.142 0.000 0.752 95 E HN -0.301 7.838 8.360 -0.222 0.088 0.449 96 I N -0.093 120.304 120.570 -0.289 0.000 2.163 96 I HA -0.550 nan 4.170 nan 0.000 0.243 96 I C 1.858 177.722 176.117 -0.421 0.000 1.085 96 I CA 4.461 65.595 61.300 -0.278 0.000 1.347 96 I CB -0.015 37.877 38.000 -0.180 0.000 1.044 96 I HN 0.089 8.056 8.210 -0.285 0.072 0.408 97 V N -0.068 119.496 119.914 -0.584 0.000 2.295 97 V HA -0.506 nan 4.120 nan 0.000 0.246 97 V C 2.112 177.813 176.094 -0.656 0.000 1.049 97 V CA 4.427 66.305 62.300 -0.703 0.000 1.024 97 V CB -1.215 30.178 31.823 -0.716 0.000 0.648 97 V HN 0.408 8.130 8.190 -0.649 0.079 0.447 98 R N -0.966 119.264 120.500 -0.451 0.000 2.081 98 R HA -0.314 nan 4.340 nan 0.000 0.235 98 R C 2.566 178.671 176.300 -0.326 0.000 1.131 98 R CA 3.102 58.997 56.100 -0.341 0.000 0.960 98 R CB -0.321 29.830 30.300 -0.249 0.000 0.856 98 R HN 0.109 8.127 8.270 -0.420 0.000 0.436 99 R N -2.111 118.202 120.500 -0.311 0.000 2.083 99 R HA -0.235 nan 4.340 nan 0.000 0.237 99 R C 2.187 178.309 176.300 -0.298 0.000 1.137 99 R CA 2.676 58.623 56.100 -0.255 0.000 0.951 99 R CB -0.446 29.723 30.300 -0.217 0.000 0.851 99 R HN -0.012 8.069 8.270 -0.316 0.000 0.434 100 A N -2.337 120.212 122.820 -0.451 0.000 1.968 100 A HA 0.006 nan 4.320 nan 0.000 0.217 100 A C 2.216 179.471 177.584 -0.548 0.000 1.169 100 A CA 2.544 54.271 52.037 -0.516 0.000 0.638 100 A CB -0.156 18.405 19.000 -0.731 0.000 0.812 100 A HN -0.074 7.765 8.150 -0.518 0.000 0.446 101 S N -0.885 114.412 115.700 -0.672 0.000 2.419 101 S HA -0.293 nan 4.470 nan 0.000 0.233 101 S C 2.217 176.727 174.600 -0.150 0.000 1.016 101 S CA 3.125 61.127 58.200 -0.330 0.000 0.974 101 S CB -0.519 62.516 63.200 -0.276 0.000 0.786 101 S HN 0.045 7.818 8.310 -0.758 0.082 0.492 102 E N 0.544 120.640 120.200 -0.173 0.000 2.511 102 E HA -0.101 nan 4.350 nan 0.000 0.196 102 E C 0.579 177.133 176.600 -0.076 0.000 1.066 102 E CA 1.509 57.843 56.400 -0.109 0.000 0.871 102 E CB -0.602 29.029 29.700 -0.114 0.000 0.863 102 E HN -0.516 7.672 8.360 -0.235 0.030 0.520 103 K N -3.425 116.931 120.400 -0.074 0.000 2.402 103 K HA 0.232 nan 4.320 nan 0.000 0.204 103 K C -0.995 175.610 176.600 0.008 0.000 1.056 103 K CA -1.162 55.103 56.287 -0.035 0.000 1.069 103 K CB 0.675 33.148 32.500 -0.045 0.000 0.888 103 K HN -0.267 7.716 8.250 -0.107 0.203 0.546 104 S N 0.356 116.077 115.700 0.034 0.000 2.442 104 S HA 0.092 nan 4.470 nan 0.000 0.297 104 S C 0.480 175.101 174.600 0.035 0.000 1.131 104 S CA -1.748 56.493 58.200 0.069 0.000 1.092 104 S CB 0.967 64.264 63.200 0.162 0.000 0.998 104 S HN -0.758 7.561 8.310 0.016 0.000 0.478 105 E N 8.387 128.600 120.200 0.022 0.000 2.208 105 E HA -0.228 nan 4.350 nan 0.000 0.193 105 E C 1.488 178.094 176.600 0.011 0.000 0.988 105 E CA 2.163 58.570 56.400 0.011 0.000 0.828 105 E CB -0.429 29.274 29.700 0.006 0.000 0.763 105 E HN 0.833 9.206 8.360 0.022 0.000 0.478 106 L N -0.499 120.731 121.223 0.011 0.000 1.994 106 L HA -0.242 nan 4.340 nan 0.000 0.208 106 L C 2.312 179.191 176.870 0.016 0.000 1.071 106 L CA 3.305 58.147 54.840 0.004 0.000 0.745 106 L CB -0.073 41.976 42.059 -0.017 0.000 0.892 106 L HN -0.561 7.647 8.230 0.014 0.030 0.431 107 V N -1.407 118.524 119.914 0.029 0.000 2.407 107 V HA -0.434 nan 4.120 nan 0.000 0.248 107 V C 2.380 178.487 176.094 0.020 0.000 1.055 107 V CA 3.739 66.060 62.300 0.035 0.000 1.049 107 V CB -1.079 30.781 31.823 0.063 0.000 0.662 107 V HN -0.597 7.617 8.190 0.039 0.000 0.455 108 S N 0.185 115.894 115.700 0.015 0.000 2.447 108 S HA -0.127 nan 4.470 nan 0.000 0.233 108 S C 1.040 175.646 174.600 0.009 0.000 1.006 108 S CA 2.801 61.005 58.200 0.006 0.000 0.957 108 S CB -0.256 62.944 63.200 0.001 0.000 0.773 108 S HN -0.173 8.048 8.310 0.018 0.100 0.507 109 R N -1.125 119.383 120.500 0.014 0.000 2.307 109 R HA -0.035 nan 4.340 nan 0.000 0.199 109 R C 0.244 176.558 176.300 0.023 0.000 1.000 109 R CA 0.010 56.119 56.100 0.015 0.000 1.023 109 R CB 0.175 30.483 30.300 0.013 0.000 0.908 109 R HN -0.734 7.398 8.270 0.015 0.147 0.473 110 G N -0.599 108.221 108.800 0.032 0.000 2.855 110 G HA2 -0.313 nan 3.960 nan 0.000 0.352 110 G HA3 -0.313 nan 3.960 nan 0.000 0.352 110 G C -2.298 172.645 174.900 0.072 0.000 1.415 110 G CA -0.906 44.224 45.100 0.051 0.000 0.871 110 G HN -0.572 7.564 8.290 0.029 0.172 0.543 111 P HA 0.108 nan 4.420 nan 0.000 0.329 111 P C -0.985 176.330 177.300 0.026 0.000 1.319 111 P CA -0.554 62.600 63.100 0.089 0.000 0.742 111 P CB 0.697 32.458 31.700 0.101 0.000 1.564 112 V N -5.151 114.755 119.914 -0.014 0.000 2.398 112 V HA 0.403 nan 4.120 nan 0.000 0.286 112 V C 0.827 176.906 176.094 -0.024 0.000 1.026 112 V CA -1.681 60.609 62.300 -0.016 0.000 0.868 112 V CB -0.023 31.787 31.823 -0.021 0.000 0.982 112 V HN 0.159 8.318 8.190 -0.050 0.000 0.443 113 S N 6.863 122.556 115.700 -0.011 0.000 2.210 113 S HA -0.392 nan 4.470 nan 0.000 0.532 113 S C -0.843 173.750 174.600 -0.011 0.000 0.925 113 S CA 2.983 61.178 58.200 -0.009 0.000 3.340 113 S CB -1.854 61.342 63.200 -0.007 0.000 2.327 113 S HN 0.854 9.161 8.310 -0.005 0.000 0.565 114 P HA -0.144 nan 4.420 nan 0.000 0.221 114 P C -0.971 176.318 177.300 -0.019 0.000 1.145 114 P CA 0.945 64.040 63.100 -0.008 0.000 0.795 114 P CB 0.258 31.958 31.700 0.001 0.000 0.775 115 L N -0.865 120.330 121.223 -0.047 0.000 2.375 115 L HA 0.133 nan 4.340 nan 0.000 0.271 115 L C -0.325 176.539 176.870 -0.011 0.000 1.107 115 L CA -0.642 54.145 54.840 -0.087 0.000 0.806 115 L CB 0.914 42.803 42.059 -0.283 0.000 1.146 115 L HN -0.524 7.623 8.230 -0.051 0.052 0.447 116 Q N 2.128 121.945 119.800 0.028 0.000 2.259 116 Q HA 0.424 nan 4.340 nan 0.000 0.246 116 Q C -1.994 174.092 176.000 0.144 0.000 0.920 116 Q CA -3.030 52.807 55.803 0.056 0.000 0.895 116 Q CB -0.460 28.287 28.738 0.015 0.000 1.220 116 Q HN 0.355 8.626 8.270 0.001 0.000 0.439 117 P HA -0.129 nan 4.420 nan 0.000 0.268 117 P C -1.490 175.795 177.300 -0.025 0.000 1.208 117 P CA 0.897 64.038 63.100 0.070 0.000 0.777 117 P CB 0.509 32.221 31.700 0.020 0.000 0.875 118 D N 2.270 122.584 120.400 -0.144 0.000 2.584 118 D HA 0.130 nan 4.640 nan 0.000 0.238 118 D C 0.097 176.245 176.300 -0.252 0.000 1.302 118 D CA -0.018 53.818 54.000 -0.274 0.000 0.884 118 D CB 1.361 41.807 40.800 -0.589 0.000 1.456 118 D HN 0.263 8.922 8.370 -0.112 -0.356 0.528 119 K N 0.936 121.243 120.400 -0.155 0.000 2.059 119 K HA -0.353 nan 4.320 nan 0.000 0.212 119 K C 1.352 177.876 176.600 -0.126 0.000 1.050 119 K CA 3.607 59.823 56.287 -0.119 0.000 0.927 119 K CB -0.287 32.148 32.500 -0.107 0.000 0.714 119 K HN 0.328 8.500 8.250 -0.130 0.000 0.447 120 V N -1.623 118.187 119.914 -0.173 0.000 2.233 120 V HA -0.251 nan 4.120 nan 0.000 0.247 120 V C 2.166 178.156 176.094 -0.173 0.000 1.050 120 V CA 3.956 66.146 62.300 -0.183 0.000 1.010 120 V CB -0.498 31.201 31.823 -0.207 0.000 0.637 120 V HN -0.178 7.904 8.190 -0.179 0.000 0.444 121 V N -1.284 118.486 119.914 -0.239 0.000 2.380 121 V HA -0.521 nan 4.120 nan 0.000 0.251 121 V C 2.241 178.178 176.094 -0.262 0.000 1.063 121 V CA 3.884 66.017 62.300 -0.279 0.000 1.055 121 V CB -0.611 30.961 31.823 -0.419 0.000 0.657 121 V HN 0.042 8.079 8.190 -0.256 0.000 0.455 122 E N -0.718 119.337 120.200 -0.241 0.000 2.208 122 E HA -0.269 nan 4.350 nan 0.000 0.193 122 E C 2.405 178.970 176.600 -0.058 0.000 0.988 122 E CA 2.656 58.993 56.400 -0.104 0.000 0.828 122 E CB -0.043 29.620 29.700 -0.061 0.000 0.763 122 E HN 0.070 8.163 8.360 -0.271 0.104 0.478 123 F N 1.407 121.233 119.950 -0.208 0.000 2.149 123 F HA -0.211 nan 4.527 nan 0.000 0.294 123 F C 0.765 176.408 175.800 -0.261 0.000 1.095 123 F CA 3.635 61.509 58.000 -0.209 0.000 1.276 123 F CB 0.622 39.492 39.000 -0.216 0.000 1.023 123 F HN -0.216 7.957 8.300 0.031 0.145 0.480 124 L N -1.868 119.242 121.223 -0.188 0.000 2.079 124 L HA -0.600 nan 4.340 nan 0.000 0.210 124 L C 2.299 178.862 176.870 -0.510 0.000 1.081 124 L CA 3.510 58.117 54.840 -0.387 0.000 0.752 124 L CB -0.618 41.005 42.059 -0.726 0.000 0.896 124 L HN 0.179 8.352 8.230 -0.096 0.000 0.433 125 S N -1.200 114.284 115.700 -0.360 0.000 2.382 125 S HA -0.279 nan 4.470 nan 0.000 0.228 125 S C 2.350 176.921 174.600 -0.049 0.000 1.027 125 S CA 3.361 61.560 58.200 -0.002 0.000 0.991 125 S CB -0.373 62.903 63.200 0.126 0.000 0.823 125 S HN -0.351 7.760 8.310 -0.332 -0.001 0.469 126 G N 0.667 109.344 108.800 -0.204 0.000 2.424 126 G HA2 -0.137 nan 3.960 nan 0.000 0.214 126 G HA3 -0.137 nan 3.960 nan 0.000 0.214 126 G C 0.702 175.401 174.900 -0.334 0.000 1.202 126 G CA 1.075 46.028 45.100 -0.245 0.000 0.793 126 G HN -0.820 7.213 8.290 -0.260 0.100 0.534 127 S N 3.579 118.915 115.700 -0.608 0.000 2.343 127 S HA -0.218 nan 4.470 nan 0.000 0.212 127 S C 1.685 175.964 174.600 -0.535 0.000 1.033 127 S CA 2.929 60.670 58.200 -0.764 0.000 1.004 127 S CB 0.588 62.956 63.200 -1.385 0.000 0.977 127 S HN -0.174 7.675 8.310 -0.768 0.000 0.427 128 Y N -0.171 120.117 120.300 -0.019 0.000 2.767 128 Y HA -0.016 nan 4.550 nan 0.000 0.354 128 Y C -0.974 175.063 175.900 0.230 0.000 1.292 128 Y CA -1.964 56.204 58.100 0.113 0.000 1.749 128 Y CB -1.911 36.653 38.460 0.172 0.000 1.841 128 Y HN -0.443 7.480 8.280 -0.595 0.000 0.454 129 A N 1.066 124.017 122.820 0.218 0.000 2.259 129 A HA 0.082 nan 4.320 nan 0.000 0.208 129 A C -0.655 177.043 177.584 0.190 0.000 1.201 129 A CA 0.342 52.509 52.037 0.217 0.000 0.824 129 A CB 0.677 19.744 19.000 0.112 0.000 0.838 129 A HN -0.200 7.964 8.150 0.112 0.053 0.485 130 G N -3.152 105.765 108.800 0.196 0.000 2.619 130 G HA2 0.700 nan 3.960 nan 0.000 0.296 130 G HA3 0.700 nan 3.960 nan 0.000 0.296 130 G C -3.173 171.791 174.900 0.106 0.000 1.334 130 G CA -0.534 44.647 45.100 0.135 0.000 0.934 130 G HN -0.265 8.089 8.290 0.250 0.086 0.476 131 L N 0.796 122.053 121.223 0.056 0.000 2.341 131 L HA 0.767 nan 4.340 nan 0.000 0.278 131 L C -2.689 174.198 176.870 0.028 0.000 1.005 131 L CA -1.213 53.631 54.840 0.006 0.000 0.818 131 L CB 3.934 45.959 42.059 -0.058 0.000 1.259 131 L HN 0.136 8.404 8.230 0.065 0.000 0.418 132 S N 5.253 120.957 115.700 0.007 0.000 2.733 132 S HA 0.331 nan 4.470 nan 0.000 0.294 132 S C -1.571 173.060 174.600 0.052 0.000 1.149 132 S CA -0.958 57.276 58.200 0.056 0.000 1.034 132 S CB 1.556 64.826 63.200 0.116 0.000 1.015 132 S HN 0.528 8.718 8.310 -0.034 0.100 0.486 133 L N 5.563 126.851 121.223 0.109 0.000 2.436 133 L HA 0.458 nan 4.340 nan 0.000 0.265 133 L C -0.941 176.033 176.870 0.173 0.000 1.168 133 L CA 0.125 55.045 54.840 0.133 0.000 0.815 133 L CB 1.303 43.478 42.059 0.193 0.000 1.109 133 L HN 0.320 8.620 8.230 0.116 0.000 0.462 134 S N 4.559 120.294 115.700 0.058 0.000 2.552 134 S HA 0.374 nan 4.470 nan 0.000 0.314 134 S C -1.650 172.955 174.600 0.008 0.000 1.099 134 S CA -1.631 56.524 58.200 -0.076 0.000 1.070 134 S CB 1.142 63.953 63.200 -0.649 0.000 0.998 134 S HN 0.404 8.730 8.310 0.028 0.000 0.474 135 S N 4.061 119.788 115.700 0.045 0.000 2.705 135 S HA 0.435 nan 4.470 nan 0.000 0.280 135 S C -1.239 173.319 174.600 -0.070 0.000 1.174 135 S CA -1.405 56.804 58.200 0.016 0.000 0.823 135 S CB 2.191 65.525 63.200 0.223 0.000 1.162 135 S HN 0.021 8.353 8.310 0.037 0.000 0.487 136 R N 0.368 120.695 120.500 -0.289 0.000 2.697 136 R HA -0.214 nan 4.340 nan 0.000 0.265 136 R C -0.294 176.012 176.300 0.009 0.000 1.009 136 R CA 0.568 56.512 56.100 -0.261 0.000 1.099 136 R CB 0.808 30.721 30.300 -0.644 0.000 0.965 136 R HN 0.178 8.098 8.270 -0.583 0.000 0.428 137 R N 5.088 125.594 120.500 0.011 0.000 2.459 137 R HA -0.102 nan 4.340 nan 0.000 0.301 137 R C -0.610 175.763 176.300 0.121 0.000 1.286 137 R CA 0.351 56.488 56.100 0.061 0.000 1.046 137 R CB -0.890 29.424 30.300 0.023 0.000 1.071 137 R HN 0.337 8.585 8.270 -0.037 0.000 0.512 138 C N 8.978 128.400 119.300 0.203 0.000 2.305 138 C HA 0.040 nan 4.460 nan 0.000 0.378 138 C C -0.992 174.050 174.990 0.086 0.000 1.047 138 C CA -1.372 57.771 59.018 0.209 0.000 1.385 138 C CB -2.121 25.746 27.740 0.213 0.000 1.825 138 C HN 0.192 8.552 8.230 0.217 0.000 0.508 139 D N 6.861 127.300 120.400 0.065 0.000 2.299 139 D HA 0.090 nan 4.640 nan 0.000 0.243 139 D C -1.027 175.282 176.300 0.015 0.000 0.982 139 D CA -1.571 52.447 54.000 0.030 0.000 0.924 139 D CB 1.577 42.392 40.800 0.025 0.000 1.238 139 D HN -0.471 7.948 8.370 0.081 0.000 0.484 140 D N 0.812 121.213 120.400 0.002 0.000 2.752 140 D HA -0.251 nan 4.640 nan 0.000 0.225 140 D C 0.286 176.582 176.300 -0.007 0.000 1.104 140 D CA 1.734 55.729 54.000 -0.008 0.000 0.832 140 D CB 0.350 41.145 40.800 -0.009 0.000 1.161 140 D HN 0.149 8.521 8.370 0.002 0.000 0.505 141 V N 2.818 122.723 119.914 -0.015 0.000 4.527 141 V HA -0.252 nan 4.120 nan 0.000 0.259 141 V C -1.126 174.960 176.094 -0.014 0.000 0.404 141 V CA 1.185 63.475 62.300 -0.016 0.000 0.864 141 V CB -0.350 31.466 31.823 -0.012 0.000 0.866 141 V HN 0.505 8.681 8.190 -0.022 0.000 1.361 142 E N -0.197 119.998 120.200 -0.009 0.000 2.363 142 E HA 0.279 nan 4.350 nan 0.000 0.281 142 E C -2.262 174.342 176.600 0.007 0.000 0.953 142 E CA -0.191 56.208 56.400 -0.001 0.000 0.778 142 E CB 2.840 32.553 29.700 0.021 0.000 1.220 142 E HN -0.204 8.152 8.360 -0.007 0.000 0.431 153 T N 1.045 115.534 114.554 -0.108 0.000 3.068 153 T HA 0.514 nan 4.350 nan 0.000 0.364 153 T C -0.002 174.562 174.700 -0.225 0.000 1.161 153 T CA -2.106 59.932 62.100 -0.103 0.000 1.155 153 T CB 0.671 69.522 68.868 -0.029 0.000 1.060 153 T HN 0.059 8.229 8.240 -0.116 0.000 0.513 154 P HA 0.126 nan 4.420 nan 0.000 0.226 154 P C -1.239 175.651 177.300 -0.684 0.000 1.161 154 P CA 0.549 63.133 63.100 -0.861 0.000 0.804 154 P CB 0.633 31.267 31.700 -1.776 0.000 0.829 155 F N -2.368 117.482 119.950 -0.167 0.000 2.377 155 F HA 0.128 nan 4.527 nan 0.000 0.360 155 F C -0.308 175.491 175.800 -0.002 0.000 1.147 155 F CA -0.772 57.226 58.000 -0.004 0.000 1.170 155 F CB -0.346 38.716 39.000 0.103 0.000 1.339 155 F HN -0.733 7.523 8.300 -0.073 0.000 0.552 156 K N 4.313 124.790 120.400 0.128 0.000 1.984 156 K HA -0.175 nan 4.320 nan 0.000 0.209 156 K C -0.181 176.554 176.600 0.224 0.000 1.046 156 K CA 1.894 58.249 56.287 0.113 0.000 0.934 156 K CB 1.181 33.700 32.500 0.033 0.000 0.717 156 K HN 0.234 8.530 8.250 0.076 0.000 0.438 157 H N -9.225 109.932 119.070 0.145 0.000 2.969 157 H HA 0.182 nan 4.556 nan 0.000 0.304 157 H C -2.825 172.559 175.328 0.093 0.000 1.400 157 H CA -1.175 54.935 56.048 0.103 0.000 1.182 157 H CB 1.805 31.614 29.762 0.079 0.000 1.865 157 H HN -0.609 7.680 8.280 0.015 0.000 0.512 158 V N -1.537 118.520 119.914 0.238 0.000 2.732 158 V HA 0.642 nan 4.120 nan 0.000 0.310 158 V C -1.807 174.344 176.094 0.095 0.000 1.053 158 V CA -2.039 60.319 62.300 0.098 0.000 0.957 158 V CB 2.860 34.690 31.823 0.011 0.000 1.018 158 V HN 0.022 8.352 8.190 0.232 0.000 0.452 159 A N 2.671 125.444 122.820 -0.078 0.000 2.435 159 A HA 0.984 nan 4.320 nan 0.000 0.304 159 A C -2.180 175.318 177.584 -0.142 0.000 1.064 159 A CA -1.840 50.074 52.037 -0.205 0.000 0.727 159 A CB 3.369 21.978 19.000 -0.653 0.000 1.284 159 A HN 0.530 8.523 8.150 -0.090 0.103 0.415 160 L N 0.786 121.930 121.223 -0.132 0.000 2.264 160 L HA 0.689 nan 4.340 nan 0.000 0.289 160 L C -0.961 175.931 176.870 0.037 0.000 1.044 160 L CA -0.985 53.839 54.840 -0.026 0.000 0.807 160 L CB 0.036 42.043 42.059 -0.085 0.000 1.192 160 L HN 0.476 8.591 8.230 -0.192 0.000 0.425 161 C N 0.115 119.517 119.300 0.170 0.000 3.236 161 C HA 0.496 nan 4.460 nan 0.000 0.312 161 C C 0.595 175.732 174.990 0.245 0.000 1.374 161 C CA -2.605 56.550 59.018 0.229 0.000 1.455 161 C CB 3.091 30.917 27.740 0.143 0.000 1.834 161 C HN 0.891 9.106 8.230 0.169 0.116 0.460 162 S N 1.051 116.870 115.700 0.198 0.000 2.359 162 S HA -0.383 nan 4.470 nan 0.000 0.223 162 S C 0.272 174.934 174.600 0.103 0.000 1.039 162 S CA 2.992 61.259 58.200 0.112 0.000 1.042 162 S CB 0.161 63.402 63.200 0.067 0.000 0.915 162 S HN 0.514 8.947 8.310 0.204 0.000 0.439 163 V N -7.753 112.226 119.914 0.107 0.000 3.084 163 V HA 0.315 nan 4.120 nan 0.000 0.311 163 V C -1.503 174.655 176.094 0.106 0.000 1.311 163 V CA -2.924 59.435 62.300 0.098 0.000 1.062 163 V CB 2.582 34.452 31.823 0.078 0.000 1.113 163 V HN -0.914 7.345 8.190 0.115 0.000 0.468 164 G N -2.898 105.962 108.800 0.099 0.000 2.519 164 G HA2 0.492 nan 3.960 nan 0.000 0.307 164 G HA3 0.492 nan 3.960 nan 0.000 0.307 164 G C 0.049 175.002 174.900 0.087 0.000 1.266 164 G CA -1.143 44.018 45.100 0.101 0.000 0.970 164 G HN -0.104 8.242 8.290 0.093 0.000 0.481 165 R N 0.706 121.261 120.500 0.091 0.000 2.200 165 R HA -0.156 nan 4.340 nan 0.000 0.208 165 R C 0.071 176.407 176.300 0.059 0.000 1.033 165 R CA 1.540 57.681 56.100 0.069 0.000 1.000 165 R CB 0.516 30.859 30.300 0.073 0.000 0.906 165 R HN 0.457 8.792 8.270 0.108 0.000 0.462 166 R N -0.589 119.957 120.500 0.076 0.000 2.255 166 R HA 0.040 nan 4.340 nan 0.000 0.326 166 R C -1.061 175.290 176.300 0.085 0.000 0.986 166 R CA -0.861 55.284 56.100 0.074 0.000 0.847 166 R CB 0.675 31.028 30.300 0.089 0.000 1.111 166 R HN -0.195 8.100 8.270 0.090 0.028 0.452 167 R N 1.334 121.880 120.500 0.077 0.000 2.784 167 R HA -0.198 nan 4.340 nan 0.000 0.266 167 R C 0.866 177.274 176.300 0.181 0.000 1.044 167 R CA 0.243 56.425 56.100 0.137 0.000 1.151 167 R CB 0.379 30.745 30.300 0.109 0.000 1.037 167 R HN 0.490 8.790 8.270 0.048 0.000 0.478 168 G N -1.853 107.086 108.800 0.232 0.000 2.143 168 G HA2 -0.266 nan 3.960 nan 0.000 0.249 168 G HA3 -0.266 nan 3.960 nan 0.000 0.249 168 G C -0.122 174.894 174.900 0.193 0.000 0.981 168 G CA 0.819 46.024 45.100 0.176 0.000 0.665 168 G HN 0.093 8.969 8.290 0.294 -0.410 0.528 169 T N -2.549 112.104 114.554 0.165 0.000 3.218 169 T HA 0.150 nan 4.350 nan 0.000 0.241 169 T C -0.841 173.930 174.700 0.118 0.000 0.929 169 T CA -2.374 59.806 62.100 0.135 0.000 0.979 169 T CB -1.026 67.903 68.868 0.101 0.000 1.129 169 T HN -0.306 8.060 8.240 0.155 -0.033 0.559 170 L N 1.144 122.460 121.223 0.156 0.000 2.416 170 L HA 0.067 nan 4.340 nan 0.000 0.272 170 L C -1.289 175.648 176.870 0.112 0.000 1.161 170 L CA -0.704 54.221 54.840 0.143 0.000 0.845 170 L CB 0.919 43.075 42.059 0.161 0.000 1.119 170 L HN -0.783 7.497 8.230 0.199 0.070 0.464 171 A N 6.573 129.430 122.820 0.062 0.000 2.252 171 A HA 0.243 nan 4.320 nan 0.000 0.309 171 A C -0.733 176.789 177.584 -0.104 0.000 1.285 171 A CA -0.927 51.053 52.037 -0.095 0.000 0.900 171 A CB 0.867 19.755 19.000 -0.188 0.000 1.157 171 A HN -0.196 8.016 8.150 0.103 0.000 0.536 172 V N 6.502 126.372 119.914 -0.074 0.000 2.333 172 V HA 0.202 nan 4.120 nan 0.000 0.274 172 V C -1.232 174.850 176.094 -0.020 0.000 1.028 172 V CA -0.499 61.803 62.300 0.004 0.000 0.851 172 V CB 0.201 31.960 31.823 -0.105 0.000 1.000 172 V HN 0.338 8.529 8.190 0.002 0.000 0.456 173 Y N 6.767 127.215 120.300 0.246 0.000 2.320 173 Y HA 0.464 nan 4.550 nan 0.000 0.324 173 Y C -0.619 175.499 175.900 0.363 0.000 1.190 173 Y CA -0.926 57.322 58.100 0.247 0.000 1.215 173 Y CB 2.030 40.591 38.460 0.167 0.000 1.221 173 Y HN 0.203 8.737 8.280 0.424 0.000 0.486 174 G N -0.961 108.111 108.800 0.454 0.000 2.547 174 G HA2 0.266 nan 3.960 nan 0.000 0.291 174 G HA3 0.266 nan 3.960 nan 0.000 0.291 174 G C -1.501 173.571 174.900 0.287 0.000 1.471 174 G CA -0.329 44.998 45.100 0.380 0.000 0.798 174 G HN 0.505 9.048 8.290 0.422 0.000 0.504 175 R N -0.889 119.691 120.500 0.133 0.000 2.246 175 R HA -0.075 nan 4.340 nan 0.000 0.199 175 R C -1.046 175.334 176.300 0.133 0.000 0.984 175 R CA 1.333 57.533 56.100 0.166 0.000 1.015 175 R CB 0.249 30.560 30.300 0.017 0.000 0.930 175 R HN 0.357 8.623 8.270 -0.006 0.000 0.475 176 D N -2.613 117.792 120.400 0.010 0.000 2.492 176 D HA 0.423 nan 4.640 nan 0.000 0.248 176 D C -1.093 175.028 176.300 -0.299 0.000 1.101 176 D CA -3.705 50.188 54.000 -0.179 0.000 0.840 176 D CB 1.960 42.775 40.800 0.025 0.000 1.209 176 D HN -0.731 7.658 8.370 0.111 0.048 0.524 177 P HA -0.115 nan 4.420 nan 0.000 0.220 177 P C 0.912 178.129 177.300 -0.137 0.000 1.148 177 P CA 2.162 64.857 63.100 -0.675 0.000 0.803 177 P CB 0.312 31.186 31.700 -1.376 0.000 0.782 178 E N -2.410 117.774 120.200 -0.027 0.000 2.112 178 E HA -0.151 nan 4.350 nan 0.000 0.190 178 E C 2.067 178.731 176.600 0.106 0.000 0.979 178 E CA 2.915 59.384 56.400 0.115 0.000 0.814 178 E CB -1.111 28.665 29.700 0.126 0.000 0.762 178 E HN 0.547 8.809 8.360 -0.119 0.026 0.460 179 W N 0.769 122.052 121.300 -0.029 0.000 2.353 179 W HA -0.289 nan 4.660 nan 0.000 0.319 179 W C 2.458 178.982 176.519 0.008 0.000 1.207 179 W CA 3.953 61.293 57.345 -0.009 0.000 1.291 179 W CB -0.006 29.452 29.460 -0.003 0.000 1.159 179 W HN -0.811 7.537 8.180 0.216 -0.039 0.478 180 V N 0.978 121.015 119.914 0.205 0.000 2.282 180 V HA -0.605 nan 4.120 nan 0.000 0.249 180 V C 1.692 177.818 176.094 0.054 0.000 1.057 180 V CA 4.210 66.558 62.300 0.080 0.000 1.032 180 V CB -0.598 31.379 31.823 0.257 0.000 0.645 180 V HN 0.189 8.596 8.190 0.361 0.000 0.447 181 M N -0.945 118.764 119.600 0.182 0.000 2.106 181 M HA -0.504 nan 4.480 nan 0.000 0.259 181 M C 2.238 178.602 176.300 0.107 0.000 1.068 181 M CA 3.983 59.433 55.300 0.250 0.000 1.100 181 M CB -0.253 32.437 32.600 0.150 0.000 1.351 181 M HN -0.510 7.874 8.290 0.157 0.000 0.404 182 Q N -3.228 116.514 119.800 -0.097 0.000 2.541 182 Q HA -0.248 nan 4.340 nan 0.000 0.215 182 Q C 2.107 177.906 176.000 -0.336 0.000 0.977 182 Q CA 2.052 57.736 55.803 -0.198 0.000 0.934 182 Q CB -0.728 27.870 28.738 -0.233 0.000 0.988 182 Q HN -0.455 7.640 8.270 -0.111 0.108 0.521 183 R N -1.158 119.037 120.500 -0.508 0.000 2.119 183 R HA -0.171 nan 4.340 nan 0.000 0.222 183 R C 0.964 176.927 176.300 -0.561 0.000 1.088 183 R CA 0.357 56.041 56.100 -0.693 0.000 0.984 183 R CB 0.287 29.993 30.300 -0.990 0.000 0.884 183 R HN -0.232 7.569 8.270 -0.454 0.196 0.447 184 F N -0.990 118.896 119.950 -0.107 0.000 2.405 184 F HA 0.283 nan 4.527 nan 0.000 0.358 184 F C -1.360 174.411 175.800 -0.048 0.000 1.151 184 F CA -2.195 55.783 58.000 -0.036 0.000 1.161 184 F CB -0.885 38.108 39.000 -0.012 0.000 1.245 184 F HN -0.826 7.324 8.300 -0.206 0.026 0.545 185 P HA -0.253 nan 4.420 nan 0.000 0.220 185 P C -0.456 176.882 177.300 0.062 0.000 1.144 185 P CA 2.140 65.264 63.100 0.040 0.000 0.800 185 P CB -0.272 31.439 31.700 0.018 0.000 0.772 186 D N -3.428 117.050 120.400 0.130 0.000 2.224 186 D HA -0.103 nan 4.640 nan 0.000 0.205 186 D C 0.610 176.947 176.300 0.061 0.000 0.965 186 D CA 1.393 55.459 54.000 0.110 0.000 0.852 186 D CB 0.191 41.101 40.800 0.183 0.000 0.947 186 D HN 0.303 8.755 8.370 0.211 0.045 0.494 187 L N -0.893 120.340 121.223 0.016 0.000 2.467 187 L HA -0.026 nan 4.340 nan 0.000 0.270 187 L C -0.053 176.777 176.870 -0.065 0.000 1.205 187 L CA 0.160 54.944 54.840 -0.094 0.000 0.828 187 L CB 0.412 42.329 42.059 -0.236 0.000 1.101 187 L HN -0.623 7.641 8.230 0.056 0.000 0.479 188 T N -3.389 111.119 114.554 -0.077 0.000 2.942 188 T HA 0.316 nan 4.350 nan 0.000 0.289 188 T C 0.588 175.247 174.700 -0.068 0.000 1.044 188 T CA -2.215 59.851 62.100 -0.056 0.000 1.023 188 T CB 3.191 72.034 68.868 -0.041 0.000 1.123 188 T HN -0.119 8.321 8.240 -0.099 -0.259 0.512 189 A N 0.538 123.326 122.820 -0.053 0.000 1.948 189 A HA -0.238 nan 4.320 nan 0.000 0.220 189 A C 2.026 179.572 177.584 -0.063 0.000 1.177 189 A CA 3.268 55.273 52.037 -0.053 0.000 0.636 189 A CB -0.762 18.214 19.000 -0.040 0.000 0.815 189 A HN 0.574 8.699 8.150 -0.043 0.000 0.449 190 A N -2.250 120.536 122.820 -0.057 0.000 1.877 190 A HA -0.245 nan 4.320 nan 0.000 0.216 190 A C 2.426 179.964 177.584 -0.076 0.000 1.186 190 A CA 2.909 54.911 52.037 -0.058 0.000 0.620 190 A CB -0.825 18.149 19.000 -0.043 0.000 0.822 190 A HN 0.189 8.297 8.150 -0.049 0.013 0.443 191 D N -0.872 119.475 120.400 -0.089 0.000 2.087 191 D HA -0.290 nan 4.640 nan 0.000 0.192 191 D C 2.700 178.908 176.300 -0.153 0.000 0.993 191 D CA 3.415 57.340 54.000 -0.125 0.000 0.828 191 D CB -0.421 40.279 40.800 -0.167 0.000 0.968 191 D HN -0.338 7.896 8.370 -0.079 0.088 0.448 192 R N -1.280 119.129 120.500 -0.151 0.000 2.127 192 R HA -0.363 nan 4.340 nan 0.000 0.238 192 R C 2.479 178.697 176.300 -0.137 0.000 1.134 192 R CA 3.271 59.292 56.100 -0.131 0.000 0.975 192 R CB -0.370 29.876 30.300 -0.089 0.000 0.865 192 R HN 0.155 8.343 8.270 -0.136 0.000 0.447 193 D N -0.839 119.484 120.400 -0.129 0.000 2.123 193 D HA -0.130 nan 4.640 nan 0.000 0.200 193 D C 2.395 178.592 176.300 -0.171 0.000 0.976 193 D CA 3.721 57.634 54.000 -0.146 0.000 0.831 193 D CB -0.251 40.486 40.800 -0.106 0.000 0.974 193 D HN -0.278 7.909 8.370 -0.110 0.117 0.469 194 G N -0.019 108.700 108.800 -0.135 0.000 2.418 194 G HA2 -0.263 nan 3.960 nan 0.000 0.217 194 G HA3 -0.263 nan 3.960 nan 0.000 0.217 194 G C 1.355 176.166 174.900 -0.148 0.000 1.158 194 G CA 1.978 47.006 45.100 -0.120 0.000 0.771 194 G HN -0.338 7.795 8.290 -0.118 0.086 0.545 195 L N 1.163 122.297 121.223 -0.148 0.000 1.948 195 L HA -0.442 nan 4.340 nan 0.000 0.212 195 L C 2.092 178.688 176.870 -0.456 0.000 1.074 195 L CA 2.646 57.421 54.840 -0.109 0.000 0.753 195 L CB -0.378 41.697 42.059 0.027 0.000 0.888 195 L HN -0.060 8.076 8.230 -0.142 0.008 0.432 196 R N -1.270 118.830 120.500 -0.667 0.000 2.159 196 R HA -0.555 nan 4.340 nan 0.000 0.252 196 R C 2.029 177.623 176.300 -1.177 0.000 1.144 196 R CA 3.395 58.615 56.100 -1.466 0.000 0.961 196 R CB -0.208 29.639 30.300 -0.754 0.000 0.877 196 R HN 0.042 8.097 8.270 -0.359 0.000 0.444 197 A N -2.106 120.364 122.820 -0.583 0.000 1.873 197 A HA -0.253 nan 4.320 nan 0.000 0.218 197 A C 2.090 179.491 177.584 -0.306 0.000 1.193 197 A CA 2.648 54.475 52.037 -0.350 0.000 0.629 197 A CB -1.114 17.759 19.000 -0.211 0.000 0.826 197 A HN -0.215 7.655 8.150 -0.459 0.006 0.447 198 Q N -1.405 118.229 119.800 -0.276 0.000 2.062 198 Q HA -0.300 nan 4.340 nan 0.000 0.209 198 Q C 1.915 177.931 176.000 0.026 0.000 0.996 198 Q CA 2.531 58.276 55.803 -0.096 0.000 0.859 198 Q CB 0.162 28.898 28.738 -0.003 0.000 0.920 198 Q HN -0.075 7.939 8.270 -0.300 0.076 0.415 199 W N -4.500 116.837 121.300 0.062 0.000 2.436 199 W HA -0.081 nan 4.660 nan 0.000 0.284 199 W C 0.688 177.253 176.519 0.078 0.000 1.225 199 W CA -0.182 57.217 57.345 0.090 0.000 1.271 199 W CB -0.333 29.198 29.460 0.117 0.000 1.114 199 W HN -0.547 7.263 8.180 -0.617 0.000 0.559 211 G N 1.053 109.853 108.800 0.000 0.000 2.527 211 G HA2 -0.193 nan 3.960 nan 0.000 0.227 211 G HA3 -0.193 nan 3.960 nan 0.000 0.227 211 G C -1.578 173.333 174.900 0.018 0.000 1.291 211 G CA -0.570 44.535 45.100 0.008 0.000 0.904 211 G HN -0.282 8.004 8.290 -0.006 0.000 0.577 212 D N 2.311 122.731 120.400 0.033 0.000 2.401 212 D HA 0.067 nan 4.640 nan 0.000 0.254 212 D C 0.051 176.394 176.300 0.072 0.000 1.192 212 D CA -2.697 51.337 54.000 0.058 0.000 0.885 212 D CB 0.951 41.795 40.800 0.073 0.000 1.147 212 D HN 0.182 8.570 8.370 0.030 0.000 0.478 213 P HA -0.074 nan 4.420 nan 0.000 0.227 213 P C -0.300 177.062 177.300 0.103 0.000 1.161 213 P CA 0.069 63.208 63.100 0.065 0.000 0.788 213 P CB 0.455 32.183 31.700 0.047 0.000 0.822 214 F N 2.817 122.753 119.950 -0.023 0.000 2.602 214 F HA -0.336 nan 4.527 nan 0.000 0.385 214 F C -1.033 174.762 175.800 -0.009 0.000 1.063 214 F CA 1.094 59.080 58.000 -0.025 0.000 1.233 214 F CB 0.655 39.664 39.000 0.015 0.000 1.067 214 F HN -0.235 8.529 8.300 0.271 -0.301 0.564 215 R N 5.418 125.648 120.500 -0.449 0.000 2.629 215 R HA 0.217 nan 4.340 nan 0.000 0.386 215 R C -2.073 173.934 176.300 -0.488 0.000 1.071 215 R CA -1.003 54.901 56.100 -0.327 0.000 1.104 215 R CB 0.967 31.145 30.300 -0.202 0.000 1.370 215 R HN 0.025 7.791 8.270 -0.683 0.093 0.574 216 S N -2.459 112.622 115.700 -1.032 0.000 2.921 216 S HA 0.107 nan 4.470 nan 0.000 0.315 216 S C -1.982 172.536 174.600 -0.136 0.000 1.087 216 S CA -1.800 55.993 58.200 -0.678 0.000 0.877 216 S CB 1.293 64.007 63.200 -0.811 0.000 1.340 216 S HN -0.451 6.695 8.310 -1.838 0.062 0.622 217 D N -4.382 116.147 120.400 0.215 0.000 2.792 217 D HA 0.160 nan 4.640 nan 0.000 0.335 217 D C 0.061 176.536 176.300 0.292 0.000 1.353 217 D CA -0.724 53.501 54.000 0.375 0.000 0.839 217 D CB 2.001 42.938 40.800 0.228 0.000 1.396 217 D HN -0.540 7.917 8.370 0.146 0.000 0.479 218 S N -1.036 114.736 115.700 0.120 0.000 2.372 218 S HA -0.502 nan 4.470 nan 0.000 0.227 218 S C 1.613 176.234 174.600 0.035 0.000 1.044 218 S CA 3.332 61.529 58.200 -0.005 0.000 1.050 218 S CB -0.322 62.740 63.200 -0.231 0.000 0.901 218 S HN 0.413 8.766 8.310 0.071 0.000 0.447 219 Y N 2.078 122.444 120.300 0.111 0.000 2.165 219 Y HA -0.346 nan 4.550 nan 0.000 0.286 219 Y C 2.512 178.473 175.900 0.103 0.000 1.155 219 Y CA 2.603 60.756 58.100 0.090 0.000 1.164 219 Y CB -0.906 37.592 38.460 0.063 0.000 0.978 219 Y HN -0.552 7.735 8.280 -0.094 -0.063 0.513 220 G N -1.300 107.666 108.800 0.276 0.000 2.514 220 G HA2 -0.425 nan 3.960 nan 0.000 0.217 220 G HA3 -0.425 nan 3.960 nan 0.000 0.217 220 G C 1.191 176.220 174.900 0.215 0.000 1.198 220 G CA 2.025 47.241 45.100 0.194 0.000 0.780 220 G HN -0.594 7.987 8.290 0.289 -0.118 0.565 221 L N 1.174 122.562 121.223 0.274 0.000 2.083 221 L HA -0.368 nan 4.340 nan 0.000 0.209 221 L C 2.185 179.204 176.870 0.248 0.000 1.083 221 L CA 2.483 57.510 54.840 0.312 0.000 0.752 221 L CB -0.357 41.947 42.059 0.408 0.000 0.899 221 L HN -0.345 8.065 8.230 0.299 0.000 0.433 222 L N -1.161 120.186 121.223 0.206 0.000 2.083 222 L HA -0.373 nan 4.340 nan 0.000 0.209 222 L C 2.198 179.165 176.870 0.162 0.000 1.083 222 L CA 2.981 57.923 54.840 0.170 0.000 0.752 222 L CB -0.495 41.660 42.059 0.160 0.000 0.899 222 L HN 0.409 8.683 8.230 0.206 0.079 0.433 223 G N -2.423 106.479 108.800 0.170 0.000 2.418 223 G HA2 -0.460 nan 3.960 nan 0.000 0.217 223 G HA3 -0.460 nan 3.960 nan 0.000 0.217 223 G C 1.355 176.337 174.900 0.137 0.000 1.158 223 G CA 2.136 47.320 45.100 0.140 0.000 0.771 223 G HN 0.285 8.599 8.290 0.191 0.090 0.545 224 N N 1.129 119.925 118.700 0.160 0.000 2.223 224 N HA -0.310 nan 4.740 nan 0.000 0.185 224 N C 1.874 177.479 175.510 0.158 0.000 1.016 224 N CA 2.794 55.945 53.050 0.168 0.000 0.863 224 N CB 0.061 38.678 38.487 0.216 0.000 0.983 224 N HN -0.298 8.111 8.380 0.176 0.076 0.429 225 S N -0.540 115.248 115.700 0.147 0.000 2.419 225 S HA -0.270 nan 4.470 nan 0.000 0.235 225 S C 1.955 176.610 174.600 0.092 0.000 1.019 225 S CA 3.534 61.794 58.200 0.100 0.000 0.982 225 S CB -0.190 63.060 63.200 0.082 0.000 0.789 225 S HN -0.140 8.135 8.310 0.161 0.132 0.490 226 V N 0.827 120.813 119.914 0.120 0.000 2.649 226 V HA -0.185 nan 4.120 nan 0.000 0.248 226 V C 1.628 177.838 176.094 0.195 0.000 1.054 226 V CA 2.943 65.337 62.300 0.156 0.000 1.073 226 V CB -0.695 31.224 31.823 0.160 0.000 0.699 226 V HN -0.684 7.550 8.190 0.125 0.032 0.463 227 D N 0.389 120.883 120.400 0.157 0.000 2.104 227 D HA -0.253 nan 4.640 nan 0.000 0.194 227 D C 2.310 178.696 176.300 0.143 0.000 0.994 227 D CA 2.945 57.038 54.000 0.155 0.000 0.830 227 D CB -0.699 40.179 40.800 0.130 0.000 0.959 227 D HN -0.558 7.896 8.370 0.139 0.000 0.452 228 A N -0.691 122.195 122.820 0.111 0.000 1.978 228 A HA -0.219 nan 4.320 nan 0.000 0.220 228 A C 1.620 179.214 177.584 0.017 0.000 1.170 228 A CA 2.750 54.830 52.037 0.071 0.000 0.636 228 A CB -0.606 18.429 19.000 0.058 0.000 0.810 228 A HN -0.452 7.768 8.150 0.117 0.000 0.448 229 M N -4.316 115.283 119.600 -0.001 0.000 2.557 229 M HA -0.279 nan 4.480 nan 0.000 0.259 229 M C 1.397 177.438 176.300 -0.432 0.000 1.086 229 M CA 2.534 57.734 55.300 -0.168 0.000 1.096 229 M CB 0.225 32.729 32.600 -0.159 0.000 1.424 229 M HN -0.604 7.574 8.290 0.057 0.146 0.488 230 Y N -3.703 116.615 120.300 0.030 0.000 2.531 230 Y HA 0.024 nan 4.550 nan 0.000 0.249 230 Y C -0.498 175.419 175.900 0.028 0.000 1.168 230 Y CA -0.267 57.849 58.100 0.027 0.000 1.226 230 Y CB 0.582 39.058 38.460 0.027 0.000 1.177 230 Y HN -0.668 7.530 8.280 0.121 0.155 0.527 231 I N 2.419 123.028 120.570 0.066 0.000 2.421 231 I HA -0.192 nan 4.170 nan 0.000 0.291 231 I C -0.365 175.768 176.117 0.027 0.000 1.089 231 I CA 0.048 61.384 61.300 0.059 0.000 1.354 231 I CB 0.035 38.067 38.000 0.054 0.000 1.413 231 I HN -0.924 7.305 8.210 0.030 0.000 0.513 232 R N 7.693 128.216 120.500 0.038 0.000 2.590 232 R HA -0.141 nan 4.340 nan 0.000 0.274 232 R C -0.465 175.842 176.300 0.012 0.000 1.061 232 R CA 1.086 57.199 56.100 0.022 0.000 1.081 232 R CB 0.374 30.695 30.300 0.034 0.000 0.984 232 R HN 0.295 8.598 8.270 0.055 0.000 0.448 233 E N -0.259 119.944 120.200 0.004 0.000 2.791 233 E HA -0.442 nan 4.350 nan 0.000 0.271 233 E C 0.469 177.074 176.600 0.008 0.000 1.044 233 E CA 0.782 57.184 56.400 0.003 0.000 0.814 233 E CB -1.508 28.192 29.700 0.000 0.000 1.400 233 E HN 0.395 8.755 8.360 -0.001 0.000 0.423 234 R N -0.497 120.007 120.500 0.007 0.000 2.082 234 R HA -0.351 nan 4.340 nan 0.000 0.234 234 R C 0.837 177.151 176.300 0.024 0.000 1.136 234 R CA 3.612 59.721 56.100 0.016 0.000 0.935 234 R CB -0.281 30.021 30.300 0.004 0.000 0.842 234 R HN -0.797 7.430 8.270 -0.002 0.042 0.430 235 L N -2.046 119.184 121.223 0.012 0.000 2.012 235 L HA -0.128 nan 4.340 nan 0.000 0.210 235 L C -0.521 176.372 176.870 0.038 0.000 1.073 235 L CA 4.413 59.265 54.840 0.020 0.000 0.748 235 L CB -2.544 39.518 42.059 0.006 0.000 0.891 235 L HN 0.245 8.474 8.230 -0.001 0.000 0.431 236 P HA -0.269 nan 4.420 nan 0.000 0.215 236 P C 1.924 179.274 177.300 0.083 0.000 1.153 236 P CA 3.149 66.280 63.100 0.051 0.000 0.853 236 P CB -0.429 31.290 31.700 0.031 0.000 0.788 237 K N -1.576 118.862 120.400 0.064 0.000 2.026 237 K HA -0.313 nan 4.320 nan 0.000 0.208 237 K C 2.648 179.337 176.600 0.148 0.000 1.048 237 K CA 3.487 59.824 56.287 0.084 0.000 0.929 237 K CB -0.357 32.169 32.500 0.043 0.000 0.713 237 K HN -0.385 7.887 8.250 0.041 0.003 0.439 238 L N -1.023 120.264 121.223 0.107 0.000 2.013 238 L HA -0.361 nan 4.340 nan 0.000 0.212 238 L C 2.214 179.150 176.870 0.111 0.000 1.073 238 L CA 2.747 57.651 54.840 0.106 0.000 0.753 238 L CB -0.973 41.130 42.059 0.075 0.000 0.890 238 L HN 0.105 8.319 8.230 0.079 0.064 0.432 239 R N -2.403 118.156 120.500 0.100 0.000 2.115 239 R HA -0.393 nan 4.340 nan 0.000 0.230 239 R C 2.357 178.717 176.300 0.100 0.000 1.111 239 R CA 3.454 59.603 56.100 0.082 0.000 0.976 239 R CB -0.352 29.988 30.300 0.067 0.000 0.870 239 R HN 0.045 8.369 8.270 0.091 0.000 0.445 240 Y N 1.298 121.615 120.300 0.028 0.000 2.242 240 Y HA -0.395 nan 4.550 nan 0.000 0.291 240 Y C 1.032 176.954 175.900 0.037 0.000 1.137 240 Y CA 3.374 61.491 58.100 0.028 0.000 1.181 240 Y CB -0.023 38.452 38.460 0.025 0.000 0.989 240 Y HN -0.237 8.080 8.280 0.252 0.114 0.527 241 D N -0.582 119.933 120.400 0.193 0.000 2.144 241 D HA -0.257 nan 4.640 nan 0.000 0.200 241 D C 2.383 178.712 176.300 0.047 0.000 0.978 241 D CA 3.226 57.304 54.000 0.129 0.000 0.833 241 D CB -0.805 40.102 40.800 0.178 0.000 0.961 241 D HN 0.018 8.435 8.370 0.254 0.106 0.470 242 K N 0.449 120.873 120.400 0.040 0.000 1.965 242 K HA -0.443 nan 4.320 nan 0.000 0.218 242 K C 2.322 178.907 176.600 -0.026 0.000 1.048 242 K CA 3.454 59.752 56.287 0.019 0.000 0.960 242 K CB -0.004 32.504 32.500 0.014 0.000 0.732 242 K HN -0.292 7.915 8.250 0.061 0.080 0.444 243 Q N -1.904 117.856 119.800 -0.067 0.000 2.047 243 Q HA -0.370 nan 4.340 nan 0.000 0.211 243 Q C 3.046 178.962 176.000 -0.140 0.000 1.005 243 Q CA 3.037 58.776 55.803 -0.107 0.000 0.866 243 Q CB -0.472 28.182 28.738 -0.140 0.000 0.938 243 Q HN -0.546 7.693 8.270 -0.051 0.000 0.414 244 L N -1.001 120.072 121.223 -0.251 0.000 1.956 244 L HA -0.391 nan 4.340 nan 0.000 0.216 244 L C 1.710 178.539 176.870 -0.069 0.000 1.073 244 L CA 3.031 57.731 54.840 -0.234 0.000 0.762 244 L CB 0.067 41.921 42.059 -0.343 0.000 0.889 244 L HN -0.315 7.703 8.230 -0.353 0.000 0.433 245 V N -5.118 114.812 119.914 0.026 0.000 3.078 245 V HA -0.239 nan 4.120 nan 0.000 0.265 245 V C 0.868 177.057 176.094 0.158 0.000 1.122 245 V CA 1.557 63.972 62.300 0.192 0.000 1.141 245 V CB -0.727 31.306 31.823 0.351 0.000 0.735 245 V HN -0.031 8.165 8.190 0.009 0.000 0.498 246 G N -2.194 106.634 108.800 0.046 0.000 2.234 246 G HA2 -0.409 nan 3.960 nan 0.000 0.260 246 G HA3 -0.409 nan 3.960 nan 0.000 0.260 246 G C 0.720 175.604 174.900 -0.028 0.000 0.987 246 G CA 1.383 46.489 45.100 0.010 0.000 0.625 246 G HN 0.115 8.225 8.290 0.006 0.184 0.532 247 V N 1.863 121.753 119.914 -0.041 0.000 2.764 247 V HA -0.409 nan 4.120 nan 0.000 0.261 247 V C 1.860 177.903 176.094 -0.085 0.000 1.108 247 V CA 3.536 65.764 62.300 -0.119 0.000 1.129 247 V CB -1.171 30.565 31.823 -0.145 0.000 0.701 247 V HN 0.413 8.531 8.190 0.013 0.080 0.495 248 T N -3.255 111.268 114.554 -0.051 0.000 2.746 248 T HA -0.232 nan 4.350 nan 0.000 0.267 248 T C 1.196 175.867 174.700 -0.049 0.000 1.039 248 T CA 3.099 65.174 62.100 -0.041 0.000 1.142 248 T CB -0.352 68.496 68.868 -0.033 0.000 0.866 248 T HN -0.030 8.121 8.240 -0.040 0.065 0.444 249 E N 0.112 120.280 120.200 -0.053 0.000 2.365 249 E HA 0.126 nan 4.350 nan 0.000 0.188 249 E C -0.826 175.730 176.600 -0.073 0.000 1.102 249 E CA -0.552 55.816 56.400 -0.053 0.000 0.927 249 E CB -0.512 29.162 29.700 -0.043 0.000 1.073 249 E HN -0.084 8.140 8.360 -0.050 0.106 0.467 250 R N -1.295 119.147 120.500 -0.096 0.000 3.145 250 R HA 0.357 nan 4.340 nan 0.000 0.253 250 R C -1.562 174.667 176.300 -0.118 0.000 1.289 250 R CA -2.341 53.679 56.100 -0.133 0.000 1.030 250 R CB 1.873 32.044 30.300 -0.215 0.000 1.387 250 R HN -0.643 7.388 8.270 -0.090 0.185 0.466 251 E N 0.509 120.624 120.200 -0.142 0.000 2.290 251 E HA 0.256 nan 4.350 nan 0.000 0.274 251 E C -1.717 174.852 176.600 -0.052 0.000 0.889 251 E CA -0.866 55.487 56.400 -0.078 0.000 0.760 251 E CB 2.216 31.897 29.700 -0.032 0.000 1.206 251 E HN 0.186 8.421 8.360 -0.208 0.000 0.419 252 S N 0.880 116.569 115.700 -0.018 0.000 2.752 252 S HA 0.278 nan 4.470 nan 0.000 0.284 252 S C -0.516 174.088 174.600 0.007 0.000 1.189 252 S CA -0.740 57.531 58.200 0.118 0.000 0.835 252 S CB 2.048 65.291 63.200 0.073 0.000 1.192 252 S HN 0.148 8.435 8.310 -0.038 0.000 0.506 253 Y N -1.052 119.396 120.300 0.247 0.000 2.496 253 Y HA 0.096 nan 4.550 nan 0.000 0.313 253 Y C 0.116 176.087 175.900 0.118 0.000 1.184 253 Y CA -0.081 58.104 58.100 0.141 0.000 1.275 253 Y CB -0.766 37.764 38.460 0.117 0.000 1.103 253 Y HN 0.356 8.933 8.280 0.496 0.000 0.513 254 V N 1.901 121.938 119.914 0.206 0.000 2.493 254 V HA -0.236 nan 4.120 nan 0.000 0.292 254 V C 0.382 176.539 176.094 0.105 0.000 1.016 254 V CA 1.380 63.769 62.300 0.149 0.000 1.097 254 V CB -0.369 31.508 31.823 0.090 0.000 0.947 254 V HN -0.882 7.287 8.190 0.156 0.114 0.479 255 K N 5.237 125.691 120.400 0.089 0.000 2.262 255 K HA -0.030 nan 4.320 nan 0.000 0.200 255 K C -0.051 176.569 176.600 0.032 0.000 1.049 255 K CA 0.904 57.221 56.287 0.049 0.000 0.979 255 K CB 0.180 32.690 32.500 0.018 0.000 0.773 255 K HN 0.456 8.767 8.250 0.102 0.000 0.474 256 A N 0.000 122.844 122.820 0.040 0.000 2.254 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A CA 0.000 52.057 52.037 0.033 0.000 0.836 256 A CB 0.000 19.027 19.000 0.045 0.000 0.831 256 A HN 0.000 8.184 8.150 0.056 0.000 0.486