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_D 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 0.000 176.287 176.300 -0.022 0.000 2.045 4 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 4 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 5 E N 0.358 120.546 120.200 -0.021 0.000 2.170 5 E HA -0.134 nan 4.350 nan 0.000 0.191 5 E C 1.758 178.342 176.600 -0.027 0.000 0.981 5 E CA 1.653 58.040 56.400 -0.022 0.000 0.830 5 E CB -0.012 29.677 29.700 -0.018 0.000 0.775 5 E HN 0.227 8.576 8.360 -0.019 0.000 0.470 6 Q N 0.165 119.949 119.800 -0.027 0.000 2.170 6 Q HA -0.253 nan 4.340 nan 0.000 0.203 6 Q C 2.314 178.290 176.000 -0.040 0.000 0.976 6 Q CA 2.651 58.435 55.803 -0.031 0.000 0.858 6 Q CB -0.564 28.157 28.738 -0.028 0.000 0.907 6 Q HN 0.126 8.382 8.270 -0.024 0.000 0.433 7 Q N -1.252 118.524 119.800 -0.041 0.000 2.050 7 Q HA -0.243 nan 4.340 nan 0.000 0.202 7 Q C 2.254 178.222 176.000 -0.054 0.000 0.980 7 Q CA 3.109 58.881 55.803 -0.051 0.000 0.840 7 Q CB -0.534 28.176 28.738 -0.047 0.000 0.898 7 Q HN 0.216 8.441 8.270 -0.035 0.024 0.424 8 S N -1.112 114.561 115.700 -0.044 0.000 2.474 8 S HA -0.170 nan 4.470 nan 0.000 0.235 8 S C 1.525 176.099 174.600 -0.043 0.000 0.997 8 S CA 2.777 60.952 58.200 -0.042 0.000 0.949 8 S CB -0.571 62.610 63.200 -0.031 0.000 0.766 8 S HN -0.616 7.671 8.310 -0.038 0.000 0.517 9 Q N 0.541 120.315 119.800 -0.044 0.000 2.311 9 Q HA -0.086 nan 4.340 nan 0.000 0.203 9 Q C 0.274 176.238 176.000 -0.059 0.000 0.954 9 Q CA 1.847 57.623 55.803 -0.046 0.000 0.885 9 Q CB 0.278 28.991 28.738 -0.041 0.000 0.963 9 Q HN -0.438 7.697 8.270 -0.043 0.109 0.471 10 A N -1.542 121.238 122.820 -0.068 0.000 1.997 10 A HA 0.115 nan 4.320 nan 0.000 0.212 10 A C 1.449 178.974 177.584 -0.098 0.000 1.178 10 A CA 1.988 53.973 52.037 -0.087 0.000 0.698 10 A CB 1.159 20.104 19.000 -0.093 0.000 0.842 10 A HN -0.483 7.468 8.150 -0.064 0.161 0.458 11 V N -1.907 117.953 119.914 -0.089 0.000 3.444 11 V HA -0.201 nan 4.120 nan 0.000 0.271 11 V C -0.593 175.459 176.094 -0.070 0.000 1.188 11 V CA 0.389 62.634 62.300 -0.091 0.000 1.168 11 V CB -1.601 30.174 31.823 -0.079 0.000 0.810 11 V HN -0.293 7.850 8.190 -0.078 0.000 0.500 12 A N -0.453 122.332 122.820 -0.058 0.000 2.346 12 A HA 0.270 nan 4.320 nan 0.000 0.252 12 A C -2.364 175.199 177.584 -0.035 0.000 1.089 12 A CA -1.989 50.025 52.037 -0.037 0.000 0.797 12 A CB -0.302 18.680 19.000 -0.030 0.000 1.047 12 A HN -0.649 7.364 8.150 -0.064 0.098 0.494 13 P HA -0.142 nan 4.420 nan 0.000 0.267 13 P C -1.520 175.785 177.300 0.009 0.000 1.201 13 P CA 0.420 63.500 63.100 -0.033 0.000 0.775 13 P CB 0.186 31.867 31.700 -0.033 0.000 0.854 14 V N 1.304 121.202 119.914 -0.025 0.000 2.525 14 V HA 0.431 nan 4.120 nan 0.000 0.299 14 V C -0.731 175.378 176.094 0.026 0.000 1.034 14 V CA -0.324 62.015 62.300 0.066 0.000 0.863 14 V CB 2.298 34.169 31.823 0.080 0.000 0.999 14 V HN 0.042 8.176 8.190 -0.094 0.000 0.423 15 Y N 6.793 127.053 120.300 -0.068 0.000 2.282 15 Y HA 0.606 nan 4.550 nan 0.000 0.335 15 Y C -0.945 174.866 175.900 -0.148 0.000 1.335 15 Y CA -0.645 57.383 58.100 -0.120 0.000 1.529 15 Y CB 1.173 39.557 38.460 -0.125 0.000 1.429 15 Y HN 0.423 8.983 8.280 0.467 0.000 0.563 16 V N -1.815 118.056 119.914 -0.071 0.000 3.077 16 V HA 0.531 nan 4.120 nan 0.000 0.299 16 V C -2.284 173.716 176.094 -0.155 0.000 1.276 16 V CA -0.697 61.422 62.300 -0.301 0.000 0.993 16 V CB 4.297 35.784 31.823 -0.560 0.000 1.076 16 V HN -0.288 7.891 8.190 -0.018 0.000 0.434 17 G N 3.809 112.544 108.800 -0.107 0.000 2.690 17 G HA2 0.850 nan 3.960 nan 0.000 0.293 17 G HA3 0.850 nan 3.960 nan 0.000 0.293 17 G C -2.901 171.718 174.900 -0.468 0.000 1.399 17 G CA -0.954 43.999 45.100 -0.245 0.000 0.890 17 G HN 0.203 8.456 8.290 -0.061 0.000 0.485 18 G N -1.859 106.048 108.800 -1.488 0.000 2.340 18 G HA2 0.156 nan 3.960 nan 0.000 0.300 18 G HA3 0.156 nan 3.960 nan 0.000 0.300 18 G C -2.410 171.888 174.900 -1.004 0.000 1.488 18 G CA 0.452 45.006 45.100 -0.911 0.000 0.878 18 G HN -0.270 6.431 8.290 -2.648 0.000 0.618 19 F N 0.352 120.066 119.950 -0.394 0.000 2.484 19 F HA 0.121 nan 4.527 nan 0.000 0.360 19 F C -0.183 175.499 175.800 -0.198 0.000 1.101 19 F CA 1.817 59.676 58.000 -0.235 0.000 1.251 19 F CB 0.880 39.822 39.000 -0.095 0.000 1.132 19 F HN 0.227 8.668 8.300 0.235 0.000 0.570 20 L N 0.082 121.276 121.223 -0.048 0.000 2.554 20 L HA 0.116 nan 4.340 nan 0.000 0.225 20 L C -1.281 175.630 176.870 0.070 0.000 1.104 20 L CA 0.035 54.864 54.840 -0.019 0.000 0.866 20 L CB 0.493 42.512 42.059 -0.067 0.000 1.047 20 L HN 0.732 8.795 8.230 -0.102 0.106 0.468 21 A N -4.932 117.949 122.820 0.102 0.000 2.594 21 A HA 0.197 nan 4.320 nan 0.000 0.296 21 A C -2.519 175.076 177.584 0.018 0.000 1.056 21 A CA 0.069 52.163 52.037 0.095 0.000 0.693 21 A CB 2.627 21.717 19.000 0.149 0.000 1.278 21 A HN -0.899 7.287 8.150 0.133 0.044 0.408 22 R N 2.246 122.727 120.500 -0.032 0.000 2.363 22 R HA 0.480 nan 4.340 nan 0.000 0.297 22 R C 0.402 176.674 176.300 -0.047 0.000 1.208 22 R CA -2.626 53.375 56.100 -0.164 0.000 1.121 22 R CB 0.700 30.889 30.300 -0.185 0.000 1.124 22 R HN 0.533 8.821 8.270 0.030 0.000 0.561 23 Y N 1.445 121.768 120.300 0.038 0.000 2.321 23 Y HA -0.405 nan 4.550 nan 0.000 0.281 23 Y C 0.827 176.734 175.900 0.010 0.000 1.200 23 Y CA 0.981 59.096 58.100 0.026 0.000 1.269 23 Y CB -1.076 37.402 38.460 0.030 0.000 0.972 23 Y HN 0.016 7.893 8.280 -0.672 0.000 0.550 24 D N -5.141 115.319 120.400 0.101 0.000 2.319 24 D HA -0.067 nan 4.640 nan 0.000 0.230 24 D C 0.265 176.598 176.300 0.054 0.000 1.094 24 D CA -0.117 53.919 54.000 0.061 0.000 0.856 24 D CB 0.158 40.966 40.800 0.014 0.000 0.915 24 D HN -0.045 8.273 8.370 0.027 0.069 0.517 25 Q N 0.136 119.977 119.800 0.068 0.000 2.330 25 Q HA 0.260 nan 4.340 nan 0.000 0.269 25 Q C -0.677 175.369 176.000 0.077 0.000 1.022 25 Q CA -1.207 54.642 55.803 0.076 0.000 0.796 25 Q CB 1.610 30.398 28.738 0.083 0.000 1.271 25 Q HN -0.270 7.968 8.270 0.085 0.083 0.450 26 S N 4.572 120.311 115.700 0.065 0.000 2.474 26 S HA 0.217 nan 4.470 nan 0.000 0.276 26 S C -1.040 173.592 174.600 0.053 0.000 1.227 26 S CA -1.205 57.026 58.200 0.052 0.000 1.050 26 S CB 0.521 63.743 63.200 0.038 0.000 0.939 26 S HN 0.155 8.505 8.310 0.065 0.000 0.490 27 P HA 0.074 nan 4.420 nan 0.000 0.272 27 P C -1.252 176.070 177.300 0.038 0.000 1.240 27 P CA -0.284 62.848 63.100 0.052 0.000 0.791 27 P CB 1.021 32.755 31.700 0.056 0.000 0.978 28 D N -0.792 119.630 120.400 0.036 0.000 2.162 28 D HA -0.223 nan 4.640 nan 0.000 0.205 28 D C -0.212 176.104 176.300 0.026 0.000 0.964 28 D CA 1.291 55.306 54.000 0.025 0.000 0.847 28 D CB -0.076 40.737 40.800 0.022 0.000 0.988 28 D HN 0.455 8.851 8.370 0.044 0.000 0.480 29 E N -0.132 120.087 120.200 0.033 0.000 2.175 29 E HA 0.196 nan 4.350 nan 0.000 0.278 29 E C 0.257 176.877 176.600 0.034 0.000 0.969 29 E CA -0.951 55.468 56.400 0.031 0.000 0.796 29 E CB 1.224 30.944 29.700 0.034 0.000 1.104 29 E HN -0.565 7.818 8.360 0.039 0.000 0.395 30 A N 6.457 129.294 122.820 0.028 0.000 2.024 30 A HA -0.301 nan 4.320 nan 0.000 0.220 30 A C 1.318 178.923 177.584 0.035 0.000 1.164 30 A CA 2.995 55.049 52.037 0.028 0.000 0.643 30 A CB -0.433 18.581 19.000 0.022 0.000 0.806 30 A HN 0.680 8.844 8.150 0.025 0.000 0.451 31 E N -2.648 117.575 120.200 0.038 0.000 2.409 31 E HA -0.187 nan 4.350 nan 0.000 0.198 31 E C 1.030 177.666 176.600 0.061 0.000 1.024 31 E CA 1.778 58.206 56.400 0.046 0.000 0.861 31 E CB -0.896 28.828 29.700 0.040 0.000 0.788 31 E HN 0.338 8.684 8.360 0.034 0.035 0.521 32 L N -1.949 119.310 121.223 0.060 0.000 2.592 32 L HA 0.020 nan 4.340 nan 0.000 0.227 32 L C -0.199 176.716 176.870 0.075 0.000 1.127 32 L CA -1.105 53.780 54.840 0.075 0.000 0.884 32 L CB -0.060 42.042 42.059 0.073 0.000 1.065 32 L HN -0.284 7.806 8.230 0.051 0.170 0.457 33 L N 0.832 122.089 121.223 0.057 0.000 2.499 33 L HA -0.209 nan 4.340 nan 0.000 0.273 33 L C -1.067 175.820 176.870 0.028 0.000 1.195 33 L CA 1.266 56.130 54.840 0.040 0.000 0.882 33 L CB 0.208 42.279 42.059 0.020 0.000 1.133 33 L HN -0.891 7.295 8.230 0.052 0.075 0.483 34 L N 3.970 125.207 121.223 0.023 0.000 2.422 34 L HA 0.272 nan 4.340 nan 0.000 0.263 34 L C -2.611 174.248 176.870 -0.017 0.000 1.372 34 L CA -2.994 51.837 54.840 -0.014 0.000 0.857 34 L CB 1.304 43.425 42.059 0.103 0.000 1.024 34 L HN -0.063 8.193 8.230 0.045 0.000 0.507 35 P HA 0.228 nan 4.420 nan 0.000 0.272 35 P C 0.075 177.109 177.300 -0.444 0.000 1.240 35 P CA -0.932 62.041 63.100 -0.213 0.000 0.791 35 P CB 0.978 32.564 31.700 -0.189 0.000 0.978 36 R N 1.874 121.913 120.500 -0.767 0.000 2.080 36 R HA -0.509 nan 4.340 nan 0.000 0.236 36 R C 1.383 177.414 176.300 -0.448 0.000 1.137 36 R CA 4.095 59.557 56.100 -1.064 0.000 0.943 36 R CB -0.400 29.370 30.300 -0.883 0.000 0.846 36 R HN 0.684 8.584 8.270 -0.616 0.000 0.431 37 D N -2.642 117.580 120.400 -0.295 0.000 2.116 37 D HA -0.300 nan 4.640 nan 0.000 0.193 37 D C 2.239 178.440 176.300 -0.165 0.000 0.998 37 D CA 3.260 57.160 54.000 -0.167 0.000 0.836 37 D CB -1.259 39.469 40.800 -0.119 0.000 0.951 37 D HN 0.168 8.360 8.370 -0.298 0.000 0.449 38 V N 0.573 120.312 119.914 -0.292 0.000 2.237 38 V HA -0.335 nan 4.120 nan 0.000 0.245 38 V C 2.056 177.822 176.094 -0.547 0.000 1.046 38 V CA 3.378 65.359 62.300 -0.532 0.000 1.007 38 V CB -0.680 30.682 31.823 -0.768 0.000 0.638 38 V HN -0.376 7.634 8.190 -0.300 0.000 0.445 39 V N -1.131 118.574 119.914 -0.348 0.000 2.370 39 V HA -0.601 nan 4.120 nan 0.000 0.252 39 V C 2.124 178.332 176.094 0.190 0.000 1.068 39 V CA 4.371 66.697 62.300 0.043 0.000 1.061 39 V CB -1.327 30.604 31.823 0.179 0.000 0.656 39 V HN -0.230 7.750 8.190 -0.351 0.000 0.455 40 E N -1.443 118.797 120.200 0.067 0.000 2.051 40 E HA -0.445 nan 4.350 nan 0.000 0.192 40 E C 1.997 178.719 176.600 0.203 0.000 0.991 40 E CA 3.398 59.865 56.400 0.112 0.000 0.799 40 E CB -0.295 29.419 29.700 0.024 0.000 0.748 40 E HN -0.025 8.212 8.360 -0.049 0.093 0.449 41 H N 1.609 120.732 119.070 0.088 0.000 2.293 41 H HA -0.364 nan 4.556 nan 0.000 0.300 41 H C 2.225 177.765 175.328 0.353 0.000 1.082 41 H CA 3.403 59.565 56.048 0.189 0.000 1.308 41 H CB 0.399 30.235 29.762 0.123 0.000 1.375 41 H HN -0.434 7.863 8.280 0.152 0.075 0.495 42 W N -2.434 119.046 121.300 0.299 0.000 2.338 42 W HA -0.296 nan 4.660 nan 0.000 0.304 42 W C 2.620 179.324 176.519 0.308 0.000 1.212 42 W CA 2.526 59.959 57.345 0.146 0.000 1.264 42 W CB -0.725 28.604 29.460 -0.219 0.000 1.142 42 W HN 0.328 8.728 8.180 0.367 0.000 0.512 43 L N -2.330 119.302 121.223 0.682 0.000 2.046 43 L HA -0.475 nan 4.340 nan 0.000 0.208 43 L C 1.184 178.289 176.870 0.391 0.000 1.077 43 L CA 3.329 58.492 54.840 0.538 0.000 0.747 43 L CB -0.550 41.721 42.059 0.353 0.000 0.896 43 L HN -0.121 8.486 8.230 0.629 0.000 0.432 44 H N -2.156 117.043 119.070 0.215 0.000 2.290 44 H HA -0.230 nan 4.556 nan 0.000 0.298 44 H C 1.278 176.679 175.328 0.121 0.000 1.087 44 H CA 2.065 58.185 56.048 0.120 0.000 1.291 44 H CB 0.628 30.414 29.762 0.041 0.000 1.369 44 H HN -0.508 8.023 8.280 0.417 0.000 0.492 45 A N -1.875 121.035 122.820 0.151 0.000 1.972 45 A HA -0.233 nan 4.320 nan 0.000 0.219 45 A C 0.420 178.034 177.584 0.050 0.000 1.169 45 A CA 1.864 53.914 52.037 0.022 0.000 0.635 45 A CB 0.109 19.183 19.000 0.124 0.000 0.810 45 A HN -0.318 8.017 8.150 0.309 0.000 0.446 54 S N 2.531 118.273 115.700 0.070 0.000 2.282 54 S HA 0.210 nan 4.470 nan 0.000 0.184 54 S C 0.351 174.978 174.600 0.046 0.000 1.310 54 S CA 0.077 58.307 58.200 0.050 0.000 1.682 54 S CB 0.138 63.362 63.200 0.041 0.000 0.641 54 S HN 0.445 8.804 8.310 0.082 0.000 0.404 55 V N -1.560 118.375 119.914 0.035 0.000 3.367 55 V HA -0.088 nan 4.120 nan 0.000 0.304 55 V C -0.508 175.611 176.094 0.041 0.000 1.131 55 V CA 0.010 62.325 62.300 0.025 0.000 1.233 55 V CB -0.010 31.823 31.823 0.015 0.000 1.021 55 V HN -0.294 7.915 8.190 0.032 0.000 0.497 56 A N 2.381 125.215 122.820 0.025 0.000 2.320 56 A HA 0.302 nan 4.320 nan 0.000 0.287 56 A C -0.686 176.947 177.584 0.082 0.000 1.181 56 A CA -0.749 51.325 52.037 0.061 0.000 0.831 56 A CB 0.383 19.395 19.000 0.019 0.000 1.102 56 A HN 0.145 8.290 8.150 -0.009 0.000 0.513 57 L N 3.282 124.569 121.223 0.106 0.000 2.482 57 L HA 0.144 nan 4.340 nan 0.000 0.273 57 L C -0.826 176.115 176.870 0.118 0.000 1.228 57 L CA -1.867 53.041 54.840 0.114 0.000 0.827 57 L CB -0.497 41.635 42.059 0.123 0.000 1.099 57 L HN 0.275 8.570 8.230 0.108 0.000 0.494 58 P HA 0.427 nan 4.420 nan 0.000 0.280 58 P C -2.145 175.207 177.300 0.087 0.000 1.272 58 P CA -1.089 62.063 63.100 0.086 0.000 0.819 58 P CB 1.329 33.049 31.700 0.032 0.000 1.122 59 L N -0.567 120.674 121.223 0.031 0.000 2.377 59 L HA 0.502 nan 4.340 nan 0.000 0.270 59 L C -2.122 174.720 176.870 -0.047 0.000 0.991 59 L CA -0.851 53.981 54.840 -0.013 0.000 0.851 59 L CB 1.884 43.890 42.059 -0.089 0.000 1.218 59 L HN -0.171 8.071 8.230 0.019 0.000 0.420 60 N N 5.197 123.888 118.700 -0.016 0.000 2.457 60 N HA 0.655 nan 4.740 nan 0.000 0.290 60 N C -1.286 174.145 175.510 -0.131 0.000 1.232 60 N CA -1.950 51.052 53.050 -0.081 0.000 0.852 60 N CB 2.623 41.071 38.487 -0.065 0.000 1.313 60 N HN 0.237 8.663 8.380 0.076 0.000 0.522 61 I N 0.263 120.737 120.570 -0.160 0.000 2.294 61 I HA -0.042 nan 4.170 nan 0.000 0.295 61 I C 0.026 176.147 176.117 0.008 0.000 1.098 61 I CA -1.384 59.834 61.300 -0.137 0.000 1.277 61 I CB -2.642 35.253 38.000 -0.175 0.000 1.434 61 I HN 0.492 8.510 8.210 -0.142 0.106 0.498 62 N N 9.760 128.462 118.700 0.004 0.000 2.738 62 N HA -0.458 nan 4.740 nan 0.000 0.249 62 N C -1.070 174.540 175.510 0.166 0.000 1.047 62 N CA 1.337 54.427 53.050 0.066 0.000 0.707 62 N CB -1.066 37.529 38.487 0.180 0.000 0.937 62 N HN 0.473 8.831 8.380 -0.036 0.000 0.545 63 H N -10.371 108.814 119.070 0.192 0.000 3.631 63 H HA -0.438 nan 4.556 nan 0.000 0.202 63 H C -1.015 174.353 175.328 0.067 0.000 1.029 63 H CA 1.377 57.581 56.048 0.260 0.000 1.208 63 H CB -1.373 28.542 29.762 0.255 0.000 1.124 63 H HN -0.172 8.121 8.280 -0.161 -0.110 0.329 64 D N 0.678 121.145 120.400 0.111 0.000 2.358 64 D HA 0.005 nan 4.640 nan 0.000 0.258 64 D C 0.694 176.963 176.300 -0.052 0.000 1.223 64 D CA -0.396 53.621 54.000 0.029 0.000 0.886 64 D CB 0.068 40.879 40.800 0.018 0.000 1.120 64 D HN -0.809 7.551 8.370 0.107 0.075 0.482 65 D N 5.168 125.520 120.400 -0.080 0.000 2.265 65 D HA -0.294 nan 4.640 nan 0.000 0.208 65 D C 0.863 177.095 176.300 -0.114 0.000 0.977 65 D CA 2.444 56.371 54.000 -0.122 0.000 0.871 65 D CB -0.085 40.653 40.800 -0.104 0.000 0.925 65 D HN 0.142 8.481 8.370 -0.052 0.000 0.485 66 T N -8.330 106.152 114.554 -0.120 0.000 3.144 66 T HA 0.112 nan 4.350 nan 0.000 0.249 66 T C 0.027 174.552 174.700 -0.291 0.000 1.089 66 T CA -0.116 61.878 62.100 -0.176 0.000 0.989 66 T CB -0.414 68.353 68.868 -0.167 0.000 0.992 66 T HN -0.273 8.201 8.240 -0.098 -0.292 0.540 67 A N 1.383 124.087 122.820 -0.195 0.000 2.956 67 A HA 0.400 nan 4.320 nan 0.000 0.294 67 A C -2.199 175.378 177.584 -0.013 0.000 0.993 67 A CA -0.618 51.334 52.037 -0.142 0.000 1.032 67 A CB 0.508 19.478 19.000 -0.050 0.000 1.129 67 A HN -0.023 7.863 8.150 -0.131 0.185 0.505 68 V N 1.873 121.783 119.914 -0.008 0.000 2.455 68 V HA 0.183 nan 4.120 nan 0.000 0.273 68 V C 0.170 176.281 176.094 0.029 0.000 1.045 68 V CA 1.428 63.717 62.300 -0.019 0.000 0.976 68 V CB 0.141 31.950 31.823 -0.023 0.000 0.993 68 V HN -0.117 8.048 8.190 -0.042 0.000 0.475 69 V N 1.811 121.658 119.914 -0.111 0.000 3.263 69 V HA 0.584 nan 4.120 nan 0.000 0.248 69 V C -0.844 175.201 176.094 -0.082 0.000 1.145 69 V CA -0.050 62.141 62.300 -0.182 0.000 1.107 69 V CB 1.168 32.699 31.823 -0.487 0.000 0.797 69 V HN 0.983 8.981 8.190 -0.154 0.100 0.467 70 G N -1.593 107.166 108.800 -0.069 0.000 2.726 70 G HA2 0.659 nan 3.960 nan 0.000 0.198 70 G HA3 0.659 nan 3.960 nan 0.000 0.198 70 G C -2.853 172.062 174.900 0.024 0.000 1.195 70 G CA 0.760 45.832 45.100 -0.046 0.000 0.951 70 G HN -0.456 7.789 8.290 -0.075 0.000 0.532 71 H N -3.745 115.272 119.070 -0.088 0.000 2.960 71 H HA 0.588 nan 4.556 nan 0.000 0.323 71 H C -1.984 173.300 175.328 -0.074 0.000 1.326 71 H CA -1.526 54.486 56.048 -0.059 0.000 1.124 71 H CB 2.575 32.313 29.762 -0.040 0.000 1.853 71 H HN -0.182 7.850 8.280 -0.413 0.000 0.536 72 V N -0.974 118.971 119.914 0.050 0.000 2.385 72 V HA 0.139 nan 4.120 nan 0.000 0.269 72 V C -0.874 175.306 176.094 0.143 0.000 1.043 72 V CA -0.668 61.624 62.300 -0.015 0.000 0.906 72 V CB -1.343 30.484 31.823 0.007 0.000 0.995 72 V HN -0.056 8.237 8.190 0.171 0.000 0.467 73 A N 8.010 130.858 122.820 0.047 0.000 1.935 73 A HA 0.144 nan 4.320 nan 0.000 0.214 73 A C -0.996 176.776 177.584 0.314 0.000 1.178 73 A CA 1.683 53.859 52.037 0.231 0.000 0.640 73 A CB 1.062 20.125 19.000 0.105 0.000 0.825 73 A HN 0.715 8.701 8.150 -0.107 0.099 0.447 74 A N -4.249 118.715 122.820 0.239 0.000 2.606 74 A HA 0.373 nan 4.320 nan 0.000 0.293 74 A C -2.542 175.085 177.584 0.072 0.000 1.082 74 A CA -0.036 52.127 52.037 0.209 0.000 0.685 74 A CB 2.863 22.069 19.000 0.344 0.000 1.284 74 A HN -0.149 8.082 8.150 0.135 0.000 0.408 75 M N -1.394 118.222 119.600 0.026 0.000 2.371 75 M HA 0.470 nan 4.480 nan 0.000 0.287 75 M C -1.771 174.513 176.300 -0.027 0.000 1.149 75 M CA 0.045 55.307 55.300 -0.062 0.000 0.929 75 M CB 4.686 37.192 32.600 -0.156 0.000 1.683 75 M HN 0.149 8.466 8.290 0.045 0.000 0.470 76 Q N 3.075 122.859 119.800 -0.027 0.000 2.313 76 Q HA 0.298 nan 4.340 nan 0.000 0.255 76 Q C -2.165 173.844 176.000 0.015 0.000 0.944 76 Q CA -0.119 55.685 55.803 0.002 0.000 0.881 76 Q CB 4.198 32.940 28.738 0.007 0.000 1.375 76 Q HN 0.923 9.159 8.270 -0.056 0.000 0.422 77 S N 6.311 122.050 115.700 0.066 0.000 2.488 77 S HA 0.341 nan 4.470 nan 0.000 0.278 77 S C -0.035 174.638 174.600 0.123 0.000 1.259 77 S CA 0.454 58.747 58.200 0.156 0.000 1.061 77 S CB 0.228 63.557 63.200 0.215 0.000 0.910 77 S HN 0.155 8.503 8.310 0.064 0.000 0.491 78 V N 0.554 120.540 119.914 0.121 0.000 3.204 78 V HA 0.515 nan 4.120 nan 0.000 0.316 78 V C 0.979 177.172 176.094 0.165 0.000 1.160 78 V CA -3.345 59.012 62.300 0.095 0.000 1.044 78 V CB 1.692 33.536 31.823 0.036 0.000 1.136 78 V HN 0.741 8.887 8.190 0.110 0.110 0.455 79 R N 0.593 121.170 120.500 0.127 0.000 2.094 79 R HA -0.331 nan 4.340 nan 0.000 0.239 79 R C 0.592 176.983 176.300 0.152 0.000 1.137 79 R CA 2.961 59.145 56.100 0.140 0.000 0.943 79 R CB -0.275 30.074 30.300 0.083 0.000 0.850 79 R HN 0.565 8.889 8.270 0.090 0.000 0.433 80 D N -6.512 113.933 120.400 0.076 0.000 2.349 80 D HA 0.010 nan 4.640 nan 0.000 0.215 80 D C -0.186 175.951 176.300 -0.271 0.000 1.016 80 D CA 0.677 54.649 54.000 -0.047 0.000 0.870 80 D CB 0.493 41.218 40.800 -0.126 0.000 0.917 80 D HN -0.067 8.369 8.370 0.109 0.000 0.524 81 G N -3.723 104.832 108.800 -0.408 0.000 2.452 81 G HA2 0.024 nan 3.960 nan 0.000 0.224 81 G HA3 0.024 nan 3.960 nan 0.000 0.224 81 G C -3.259 171.352 174.900 -0.482 0.000 1.208 81 G CA 0.276 44.797 45.100 -0.964 0.000 0.946 81 G HN -0.766 7.272 8.290 -0.153 0.160 0.481 82 L N 0.001 121.132 121.223 -0.153 0.000 2.372 82 L HA 0.884 nan 4.340 nan 0.000 0.273 82 L C -2.702 174.025 176.870 -0.237 0.000 0.989 82 L CA -1.450 53.340 54.840 -0.083 0.000 0.841 82 L CB 2.832 44.899 42.059 0.014 0.000 1.225 82 L HN -0.024 8.210 8.230 0.008 0.000 0.414 83 F N 8.850 128.497 119.950 -0.505 0.000 2.397 83 F HA 0.822 nan 4.527 nan 0.000 0.331 83 F C -1.951 173.617 175.800 -0.387 0.000 1.090 83 F CA -1.655 55.933 58.000 -0.686 0.000 1.065 83 F CB 3.688 42.178 39.000 -0.850 0.000 1.184 83 F HN 0.343 8.564 8.300 -0.132 0.000 0.499 84 C N 4.029 122.767 119.300 -0.936 0.000 2.898 84 C HA 0.944 nan 4.460 nan 0.000 0.304 84 C C -2.692 171.959 174.990 -0.565 0.000 1.237 84 C CA -3.452 55.264 59.018 -0.504 0.000 1.529 84 C CB 4.165 31.669 27.740 -0.393 0.000 2.021 84 C HN 0.646 7.822 8.230 -1.758 0.000 0.474 85 L N 1.540 122.655 121.223 -0.180 0.000 2.406 85 L HA 0.853 nan 4.340 nan 0.000 0.272 85 L C -1.932 174.858 176.870 -0.132 0.000 0.980 85 L CA -0.784 54.008 54.840 -0.079 0.000 0.831 85 L CB 3.281 45.459 42.059 0.198 0.000 1.253 85 L HN 0.757 8.835 8.230 -0.088 0.100 0.406 86 G N 3.231 111.893 108.800 -0.230 0.000 2.788 86 G HA2 0.595 nan 3.960 nan 0.000 0.293 86 G HA3 0.595 nan 3.960 nan 0.000 0.293 86 G C -3.071 171.531 174.900 -0.496 0.000 1.305 86 G CA -1.427 43.474 45.100 -0.333 0.000 1.005 86 G HN 0.118 8.272 8.290 -0.226 0.000 0.496 87 C N -0.057 118.846 119.300 -0.662 0.000 2.446 87 C HA 0.643 nan 4.460 nan 0.000 0.329 87 C C -0.954 173.755 174.990 -0.469 0.000 1.166 87 C CA -0.814 57.745 59.018 -0.764 0.000 1.341 87 C CB 1.526 28.657 27.740 -1.014 0.000 1.970 87 C HN 0.349 8.173 8.230 -0.677 0.000 0.452 88 V N 9.906 129.638 119.914 -0.304 0.000 2.387 88 V HA 0.217 nan 4.120 nan 0.000 0.260 88 V C 0.039 176.058 176.094 -0.125 0.000 1.054 88 V CA 0.457 62.677 62.300 -0.134 0.000 0.967 88 V CB -0.364 31.463 31.823 0.007 0.000 1.036 88 V HN 0.941 8.834 8.190 -0.318 0.106 0.481 89 T N 3.371 117.869 114.554 -0.092 0.000 2.990 89 T HA 0.106 nan 4.350 nan 0.000 0.250 89 T C 0.550 175.238 174.700 -0.020 0.000 1.041 89 T CA 0.291 62.359 62.100 -0.053 0.000 1.010 89 T CB 0.568 69.429 68.868 -0.012 0.000 1.003 89 T HN 0.243 8.433 8.240 -0.083 0.000 0.499 90 S N 3.941 119.635 115.700 -0.009 0.000 2.571 90 S HA 0.103 nan 4.470 nan 0.000 0.297 90 S C -0.628 173.959 174.600 -0.022 0.000 1.234 90 S CA -1.980 56.220 58.200 0.000 0.000 1.120 90 S CB 0.549 63.741 63.200 -0.013 0.000 0.923 90 S HN -0.262 8.038 8.310 -0.016 0.000 0.504 91 P HA -0.236 nan 4.420 nan 0.000 0.215 91 P C 1.108 178.376 177.300 -0.054 0.000 1.153 91 P CA 2.658 65.737 63.100 -0.035 0.000 0.853 91 P CB 0.148 31.841 31.700 -0.011 0.000 0.788 92 R N -2.897 117.594 120.500 -0.015 0.000 2.073 92 R HA -0.281 nan 4.340 nan 0.000 0.234 92 R C 2.255 178.472 176.300 -0.139 0.000 1.134 92 R CA 3.419 59.522 56.100 0.003 0.000 0.952 92 R CB -0.120 30.287 30.300 0.179 0.000 0.850 92 R HN -0.409 8.134 8.270 0.022 -0.260 0.433 93 F N 0.472 120.067 119.950 -0.592 0.000 2.084 93 F HA -0.225 nan 4.527 nan 0.000 0.296 93 F C 1.298 176.828 175.800 -0.449 0.000 1.111 93 F CA 2.395 59.883 58.000 -0.853 0.000 1.224 93 F CB 0.139 38.482 39.000 -1.096 0.000 0.991 93 F HN -0.737 7.419 8.300 -0.240 0.000 0.471 94 L N -2.121 118.898 121.223 -0.340 0.000 2.129 94 L HA -0.546 nan 4.340 nan 0.000 0.212 94 L C 2.238 178.897 176.870 -0.351 0.000 1.087 94 L CA 3.166 57.779 54.840 -0.377 0.000 0.757 94 L CB -0.602 41.339 42.059 -0.197 0.000 0.896 94 L HN 0.313 8.450 8.230 -0.155 0.000 0.434 95 E N -0.593 119.450 120.200 -0.262 0.000 2.112 95 E HA -0.211 nan 4.350 nan 0.000 0.190 95 E C 2.097 178.542 176.600 -0.257 0.000 0.979 95 E CA 2.588 58.862 56.400 -0.209 0.000 0.814 95 E CB -0.567 29.058 29.700 -0.126 0.000 0.762 95 E HN -0.100 8.021 8.360 -0.218 0.108 0.460 96 I N 0.106 120.497 120.570 -0.299 0.000 2.099 96 I HA -0.531 nan 4.170 nan 0.000 0.239 96 I C 1.725 177.566 176.117 -0.461 0.000 1.066 96 I CA 4.055 65.177 61.300 -0.296 0.000 1.324 96 I CB -0.123 37.736 38.000 -0.235 0.000 1.037 96 I HN -0.669 7.276 8.210 -0.298 0.086 0.401 97 V N -0.693 118.785 119.914 -0.727 0.000 2.392 97 V HA -0.471 nan 4.120 nan 0.000 0.249 97 V C 2.181 177.884 176.094 -0.652 0.000 1.059 97 V CA 4.455 66.165 62.300 -0.983 0.000 1.051 97 V CB -1.239 29.940 31.823 -1.074 0.000 0.658 97 V HN 0.164 7.869 8.190 -0.809 0.000 0.455 98 R N -0.937 119.306 120.500 -0.428 0.000 2.073 98 R HA -0.320 nan 4.340 nan 0.000 0.234 98 R C 2.244 178.417 176.300 -0.212 0.000 1.134 98 R CA 3.301 59.241 56.100 -0.266 0.000 0.952 98 R CB -0.486 29.691 30.300 -0.206 0.000 0.850 98 R HN -0.241 7.666 8.270 -0.433 0.103 0.433 99 R N -2.591 117.780 120.500 -0.215 0.000 2.075 99 R HA -0.225 nan 4.340 nan 0.000 0.232 99 R C 1.441 177.664 176.300 -0.129 0.000 1.126 99 R CA 2.590 58.601 56.100 -0.149 0.000 0.963 99 R CB -0.041 30.177 30.300 -0.137 0.000 0.858 99 R HN -0.054 8.067 8.270 -0.248 0.000 0.435 100 A N -2.707 119.995 122.820 -0.196 0.000 1.898 100 A HA 0.005 nan 4.320 nan 0.000 0.216 100 A C 2.363 179.977 177.584 0.050 0.000 1.181 100 A CA 2.422 54.409 52.037 -0.083 0.000 0.620 100 A CB 0.517 19.430 19.000 -0.145 0.000 0.819 100 A HN 0.023 7.988 8.150 -0.307 0.000 0.442 101 S N -0.989 114.701 115.700 -0.016 0.000 2.387 101 S HA -0.340 nan 4.470 nan 0.000 0.230 101 S C 2.453 177.091 174.600 0.063 0.000 1.035 101 S CA 3.482 61.769 58.200 0.144 0.000 1.014 101 S CB -0.648 62.574 63.200 0.037 0.000 0.836 101 S HN 0.003 8.160 8.310 -0.255 0.000 0.466 102 E N 0.776 120.977 120.200 0.001 0.000 2.396 102 E HA -0.197 nan 4.350 nan 0.000 0.200 102 E C 0.920 177.526 176.600 0.010 0.000 1.023 102 E CA 1.839 58.236 56.400 -0.005 0.000 0.857 102 E CB -0.670 29.014 29.700 -0.026 0.000 0.775 102 E HN -0.461 7.862 8.360 -0.037 0.014 0.525 103 K N -3.760 116.657 120.400 0.028 0.000 2.402 103 K HA 0.199 nan 4.320 nan 0.000 0.204 103 K C -0.798 175.822 176.600 0.033 0.000 1.056 103 K CA -1.639 54.664 56.287 0.027 0.000 1.069 103 K CB 0.701 33.215 32.500 0.024 0.000 0.888 103 K HN -0.122 7.953 8.250 0.045 0.203 0.546 104 S N 0.565 116.293 115.700 0.048 0.000 2.475 104 S HA 0.062 nan 4.470 nan 0.000 0.281 104 S C 0.509 175.110 174.600 0.001 0.000 1.198 104 S CA -1.375 56.836 58.200 0.018 0.000 1.063 104 S CB 0.812 64.022 63.200 0.016 0.000 0.972 104 S HN -0.367 7.864 8.310 0.065 0.118 0.486 105 E N 8.537 128.729 120.200 -0.014 0.000 2.285 105 E HA -0.155 nan 4.350 nan 0.000 0.194 105 E C 1.547 178.136 176.600 -0.019 0.000 0.997 105 E CA 1.812 58.204 56.400 -0.013 0.000 0.845 105 E CB -0.627 29.064 29.700 -0.014 0.000 0.782 105 E HN 0.870 9.218 8.360 -0.020 0.000 0.491 106 L N -1.616 119.585 121.223 -0.036 0.000 2.201 106 L HA -0.166 nan 4.340 nan 0.000 0.212 106 L C 0.830 177.687 176.870 -0.022 0.000 1.105 106 L CA 2.398 57.213 54.840 -0.042 0.000 0.775 106 L CB -0.012 41.999 42.059 -0.079 0.000 0.913 106 L HN -0.605 7.565 8.230 -0.048 0.031 0.440 107 V N -2.774 117.133 119.914 -0.011 0.000 2.599 107 V HA -0.145 nan 4.120 nan 0.000 0.245 107 V C 2.438 178.544 176.094 0.020 0.000 1.046 107 V CA 2.755 65.066 62.300 0.018 0.000 1.065 107 V CB -0.164 31.683 31.823 0.041 0.000 0.703 107 V HN -0.635 7.400 8.190 -0.017 0.145 0.464 108 S N 2.079 117.785 115.700 0.011 0.000 2.374 108 S HA -0.255 nan 4.470 nan 0.000 0.227 108 S C 1.580 176.184 174.600 0.007 0.000 1.037 108 S CA 3.091 61.295 58.200 0.008 0.000 1.024 108 S CB -0.152 63.049 63.200 0.002 0.000 0.861 108 S HN -0.109 8.124 8.310 0.006 0.080 0.456 109 R N -1.507 118.995 120.500 0.003 0.000 2.328 109 R HA -0.091 nan 4.340 nan 0.000 0.207 109 R C 0.603 176.906 176.300 0.005 0.000 1.056 109 R CA 0.015 56.115 56.100 0.001 0.000 1.016 109 R CB -0.117 30.180 30.300 -0.005 0.000 0.872 109 R HN -0.670 7.594 8.270 -0.001 0.006 0.471 110 G N -0.493 108.316 108.800 0.016 0.000 2.801 110 G HA2 -0.251 nan 3.960 nan 0.000 0.244 110 G HA3 -0.251 nan 3.960 nan 0.000 0.244 110 G C -2.655 172.256 174.900 0.017 0.000 1.385 110 G CA -0.810 44.307 45.100 0.027 0.000 0.894 110 G HN -0.337 7.755 8.290 0.019 0.210 0.562 111 P HA 0.202 nan 4.420 nan 0.000 0.297 111 P C -0.630 176.631 177.300 -0.066 0.000 1.307 111 P CA -0.987 62.078 63.100 -0.057 0.000 0.773 111 P CB 0.896 32.492 31.700 -0.174 0.000 1.265 112 V N -5.148 114.711 119.914 -0.091 0.000 2.397 112 V HA 0.197 nan 4.120 nan 0.000 0.262 112 V C 1.329 177.389 176.094 -0.057 0.000 1.047 112 V CA -0.603 61.659 62.300 -0.064 0.000 1.003 112 V CB -1.954 29.833 31.823 -0.061 0.000 1.037 112 V HN 0.304 8.417 8.190 -0.129 0.000 0.480 113 S N 8.378 124.056 115.700 -0.037 0.000 2.476 113 S HA -0.397 nan 4.470 nan 0.000 0.530 113 S C -0.824 173.762 174.600 -0.022 0.000 0.937 113 S CA 3.044 61.229 58.200 -0.025 0.000 3.317 113 S CB -0.968 62.221 63.200 -0.019 0.000 2.312 113 S HN 0.719 9.010 8.310 -0.032 0.000 0.546 114 P HA -0.153 nan 4.420 nan 0.000 0.222 114 P C -0.892 176.406 177.300 -0.003 0.000 1.142 114 P CA 0.991 64.089 63.100 -0.004 0.000 0.788 114 P CB 0.188 31.892 31.700 0.006 0.000 0.767 115 L N -1.183 120.020 121.223 -0.033 0.000 2.334 115 L HA 0.123 nan 4.340 nan 0.000 0.277 115 L C -0.094 176.755 176.870 -0.035 0.000 1.075 115 L CA -0.797 54.009 54.840 -0.057 0.000 0.804 115 L CB 0.844 42.776 42.059 -0.213 0.000 1.174 115 L HN -0.531 7.616 8.230 -0.052 0.052 0.438 116 Q N 4.021 123.830 119.800 0.015 0.000 2.327 116 Q HA 0.178 nan 4.340 nan 0.000 0.254 116 Q C -2.128 173.939 176.000 0.111 0.000 0.952 116 Q CA -2.650 53.179 55.803 0.043 0.000 0.884 116 Q CB -0.607 28.149 28.738 0.030 0.000 1.224 116 Q HN 0.189 8.473 8.270 0.023 0.000 0.422 117 P HA -0.099 nan 4.420 nan 0.000 0.267 117 P C -1.566 175.799 177.300 0.109 0.000 1.209 117 P CA 0.210 63.375 63.100 0.109 0.000 0.763 117 P CB 0.403 32.134 31.700 0.051 0.000 0.816 118 D N 4.506 124.998 120.400 0.153 0.000 2.400 118 D HA 0.106 nan 4.640 nan 0.000 0.272 118 D C 0.164 176.447 176.300 -0.028 0.000 1.220 118 D CA -1.764 52.233 54.000 -0.005 0.000 0.897 118 D CB 0.620 41.303 40.800 -0.196 0.000 1.134 118 D HN 0.081 8.615 8.370 0.273 0.000 0.507 119 K N 2.605 122.999 120.400 -0.010 0.000 2.032 119 K HA -0.463 nan 4.320 nan 0.000 0.218 119 K C 1.604 178.191 176.600 -0.021 0.000 1.054 119 K CA 3.697 59.983 56.287 -0.002 0.000 0.941 119 K CB -0.256 32.235 32.500 -0.015 0.000 0.720 119 K HN 0.328 8.574 8.250 -0.007 0.000 0.449 120 V N -2.009 117.853 119.914 -0.087 0.000 2.287 120 V HA -0.247 nan 4.120 nan 0.000 0.248 120 V C 2.077 178.108 176.094 -0.104 0.000 1.053 120 V CA 3.985 66.207 62.300 -0.130 0.000 1.027 120 V CB -0.505 31.214 31.823 -0.173 0.000 0.646 120 V HN 0.193 8.326 8.190 -0.096 0.000 0.447 121 V N -1.497 118.321 119.914 -0.160 0.000 2.759 121 V HA -0.435 nan 4.120 nan 0.000 0.256 121 V C 1.705 177.694 176.094 -0.175 0.000 1.080 121 V CA 3.709 65.872 62.300 -0.230 0.000 1.101 121 V CB -1.079 30.427 31.823 -0.527 0.000 0.698 121 V HN -0.430 7.808 8.190 -0.180 -0.155 0.477 122 E N 0.364 120.528 120.200 -0.060 0.000 2.086 122 E HA -0.241 nan 4.350 nan 0.000 0.190 122 E C 2.348 178.970 176.600 0.037 0.000 0.975 122 E CA 2.735 59.175 56.400 0.067 0.000 0.813 122 E CB 0.070 29.843 29.700 0.122 0.000 0.768 122 E HN 0.277 8.363 8.360 -0.062 0.237 0.457 123 F N 1.977 121.860 119.950 -0.112 0.000 2.146 123 F HA -0.292 nan 4.527 nan 0.000 0.298 123 F C 1.118 176.821 175.800 -0.161 0.000 1.096 123 F CA 3.181 61.106 58.000 -0.125 0.000 1.275 123 F CB 0.339 39.265 39.000 -0.123 0.000 1.008 123 F HN 0.330 8.614 8.300 0.148 0.105 0.480 124 L N -2.987 118.320 121.223 0.140 0.000 2.083 124 L HA -0.500 nan 4.340 nan 0.000 0.209 124 L C 2.341 178.902 176.870 -0.515 0.000 1.083 124 L CA 3.242 58.026 54.840 -0.093 0.000 0.752 124 L CB -0.796 41.035 42.059 -0.379 0.000 0.899 124 L HN 0.225 8.503 8.230 0.081 0.000 0.433 125 S N -1.131 114.310 115.700 -0.431 0.000 2.428 125 S HA -0.229 nan 4.470 nan 0.000 0.230 125 S C 2.214 176.748 174.600 -0.110 0.000 1.014 125 S CA 3.859 61.929 58.200 -0.217 0.000 0.957 125 S CB -0.388 62.843 63.200 0.052 0.000 0.784 125 S HN -0.525 7.530 8.310 -0.272 0.092 0.499 126 G N 1.144 109.838 108.800 -0.177 0.000 2.456 126 G HA2 -0.067 nan 3.960 nan 0.000 0.213 126 G HA3 -0.067 nan 3.960 nan 0.000 0.213 126 G C 0.985 175.706 174.900 -0.298 0.000 1.215 126 G CA 1.190 46.160 45.100 -0.216 0.000 0.805 126 G HN -0.507 7.552 8.290 -0.191 0.116 0.537 127 S N 3.633 119.027 115.700 -0.511 0.000 2.351 127 S HA -0.277 nan 4.470 nan 0.000 0.220 127 S C 1.901 176.134 174.600 -0.611 0.000 1.035 127 S CA 3.060 60.839 58.200 -0.701 0.000 1.031 127 S CB 0.497 63.021 63.200 -1.127 0.000 0.928 127 S HN -0.497 7.449 8.310 -0.606 0.000 0.433 128 Y N -1.056 119.242 120.300 -0.003 0.000 2.883 128 Y HA 0.104 nan 4.550 nan 0.000 0.385 128 Y C -1.429 174.564 175.900 0.154 0.000 1.067 128 Y CA -2.505 55.653 58.100 0.096 0.000 1.682 128 Y CB -2.064 36.503 38.460 0.178 0.000 1.606 128 Y HN -0.356 7.758 8.280 -0.278 0.000 0.508 129 A N 0.756 123.670 122.820 0.157 0.000 2.248 129 A HA -0.108 nan 4.320 nan 0.000 0.210 129 A C -0.215 177.505 177.584 0.228 0.000 1.174 129 A CA 1.172 53.327 52.037 0.196 0.000 0.750 129 A CB -0.401 18.657 19.000 0.096 0.000 0.780 129 A HN -0.258 7.850 8.150 0.040 0.066 0.478 130 G N -3.971 104.965 108.800 0.226 0.000 2.642 130 G HA2 0.762 nan 3.960 nan 0.000 0.293 130 G HA3 0.762 nan 3.960 nan 0.000 0.293 130 G C -3.038 171.950 174.900 0.147 0.000 1.341 130 G CA -0.752 44.453 45.100 0.174 0.000 0.916 130 G HN -0.171 8.193 8.290 0.253 0.078 0.474 131 L N 0.020 121.296 121.223 0.089 0.000 2.325 131 L HA 0.620 nan 4.340 nan 0.000 0.281 131 L C -2.430 174.457 176.870 0.027 0.000 1.004 131 L CA -1.076 53.778 54.840 0.023 0.000 0.823 131 L CB 2.629 44.661 42.059 -0.046 0.000 1.236 131 L HN 0.175 8.461 8.230 0.093 0.000 0.415 132 S N 5.560 121.262 115.700 0.003 0.000 2.707 132 S HA 0.385 nan 4.470 nan 0.000 0.312 132 S C -1.264 173.352 174.600 0.027 0.000 1.116 132 S CA -1.413 56.822 58.200 0.059 0.000 1.078 132 S CB 1.317 64.616 63.200 0.164 0.000 0.997 132 S HN 0.524 8.808 8.310 -0.043 0.000 0.477 133 L N 5.828 127.088 121.223 0.062 0.000 2.464 133 L HA 0.534 nan 4.340 nan 0.000 0.264 133 L C -1.167 175.759 176.870 0.092 0.000 1.199 133 L CA -0.013 54.858 54.840 0.052 0.000 0.818 133 L CB 1.487 43.617 42.059 0.117 0.000 1.102 133 L HN 0.381 8.660 8.230 0.081 0.000 0.473 134 S N 2.245 117.944 115.700 -0.002 0.000 2.605 134 S HA 0.299 nan 4.470 nan 0.000 0.308 134 S C -2.032 172.628 174.600 0.099 0.000 1.113 134 S CA -1.199 56.999 58.200 -0.004 0.000 1.049 134 S CB 1.037 64.113 63.200 -0.208 0.000 1.001 134 S HN 0.153 8.445 8.310 -0.030 0.000 0.480 135 S N 4.152 119.917 115.700 0.108 0.000 2.705 135 S HA 0.677 nan 4.470 nan 0.000 0.280 135 S C -1.522 173.057 174.600 -0.036 0.000 1.174 135 S CA -1.480 56.764 58.200 0.073 0.000 0.823 135 S CB 2.356 65.699 63.200 0.238 0.000 1.162 135 S HN -0.181 8.182 8.310 0.089 0.000 0.487 136 R N -0.686 119.661 120.500 -0.254 0.000 2.784 136 R HA -0.056 nan 4.340 nan 0.000 0.266 136 R C -0.535 175.728 176.300 -0.062 0.000 1.044 136 R CA 0.002 55.936 56.100 -0.277 0.000 1.151 136 R CB 0.681 30.622 30.300 -0.597 0.000 1.037 136 R HN 0.300 8.290 8.270 -0.466 0.000 0.478 137 R N -0.010 120.478 120.500 -0.020 0.000 2.401 137 R HA -0.090 nan 4.340 nan 0.000 0.299 137 R C -0.280 176.117 176.300 0.162 0.000 1.064 137 R CA 0.420 56.560 56.100 0.067 0.000 1.000 137 R CB 0.170 30.487 30.300 0.029 0.000 0.973 137 R HN 0.275 8.505 8.270 -0.067 0.000 0.438 138 C N 7.659 127.096 119.300 0.229 0.000 2.136 138 C HA 0.188 nan 4.460 nan 0.000 0.381 138 C C -1.135 173.921 174.990 0.110 0.000 1.039 138 C CA -1.640 57.527 59.018 0.249 0.000 1.491 138 C CB -1.621 26.243 27.740 0.205 0.000 1.663 138 C HN 0.609 8.954 8.230 0.191 0.000 0.470 139 D N 5.514 125.966 120.400 0.087 0.000 2.332 139 D HA 0.140 nan 4.640 nan 0.000 0.252 139 D C -0.977 175.343 176.300 0.033 0.000 1.050 139 D CA -0.505 53.524 54.000 0.048 0.000 0.970 139 D CB 1.447 42.269 40.800 0.037 0.000 1.141 139 D HN -0.257 8.173 8.370 0.101 0.000 0.485 140 D N -0.298 120.114 120.400 0.020 0.000 2.424 140 D HA -0.131 nan 4.640 nan 0.000 0.244 140 D C 0.243 176.550 176.300 0.011 0.000 1.134 140 D CA 1.897 55.903 54.000 0.010 0.000 0.881 140 D CB 0.991 41.795 40.800 0.006 0.000 1.191 140 D HN -0.013 8.369 8.370 0.020 0.000 0.445 141 V N 3.017 122.936 119.914 0.007 0.000 0.386 141 V HA -0.217 nan 4.120 nan 0.000 0.101 141 V C -1.096 175.003 176.094 0.009 0.000 2.869 141 V CA 0.990 63.294 62.300 0.007 0.000 3.873 141 V CB 0.065 31.893 31.823 0.007 0.000 1.127 141 V HN 0.562 8.754 8.190 0.002 0.000 1.184 142 E N -0.324 119.885 120.200 0.015 0.000 2.354 142 E HA 0.361 nan 4.350 nan 0.000 0.283 142 E C -2.408 174.220 176.600 0.046 0.000 0.938 142 E CA 0.371 56.782 56.400 0.019 0.000 0.777 142 E CB 3.225 32.935 29.700 0.018 0.000 1.222 142 E HN -0.301 8.072 8.360 0.021 0.000 0.423 153 T N -0.461 114.029 114.554 -0.107 0.000 3.241 153 T HA 0.469 nan 4.350 nan 0.000 0.387 153 T C -0.896 173.671 174.700 -0.221 0.000 1.451 153 T CA -1.496 60.544 62.100 -0.099 0.000 1.363 153 T CB 0.495 69.345 68.868 -0.029 0.000 1.074 153 T HN -0.082 8.088 8.240 -0.117 0.000 0.598 154 P HA 0.101 nan 4.420 nan 0.000 0.223 154 P C -1.315 175.604 177.300 -0.634 0.000 1.151 154 P CA 0.435 63.035 63.100 -0.832 0.000 0.787 154 P CB 0.540 31.265 31.700 -1.626 0.000 0.788 155 F N -0.910 119.006 119.950 -0.056 0.000 2.335 155 F HA 0.122 nan 4.527 nan 0.000 0.365 155 F C 0.490 176.313 175.800 0.039 0.000 1.122 155 F CA -1.446 56.580 58.000 0.044 0.000 1.151 155 F CB -0.093 38.971 39.000 0.106 0.000 1.282 155 F HN -0.400 8.102 8.300 -0.151 -0.293 0.513 156 K N 7.616 128.128 120.400 0.186 0.000 1.967 156 K HA -0.167 nan 4.320 nan 0.000 0.212 156 K C -0.548 176.225 176.600 0.290 0.000 1.044 156 K CA 1.907 58.313 56.287 0.199 0.000 0.942 156 K CB 0.944 33.580 32.500 0.227 0.000 0.726 156 K HN 0.442 8.787 8.250 0.158 0.000 0.440 157 H N -9.287 109.864 119.070 0.135 0.000 2.883 157 H HA 0.395 nan 4.556 nan 0.000 0.277 157 H C -2.612 172.773 175.328 0.095 0.000 1.451 157 H CA -0.914 55.194 56.048 0.098 0.000 1.157 157 H CB 2.869 32.675 29.762 0.074 0.000 1.851 157 H HN -0.597 7.770 8.280 0.144 0.000 0.566 158 V N -2.456 117.434 119.914 -0.040 0.000 2.876 158 V HA 0.636 nan 4.120 nan 0.000 0.312 158 V C -2.194 173.832 176.094 -0.114 0.000 1.085 158 V CA -1.549 60.659 62.300 -0.154 0.000 0.945 158 V CB 4.042 35.806 31.823 -0.099 0.000 1.017 158 V HN -0.219 8.065 8.190 0.158 0.000 0.428 159 A N 2.812 125.490 122.820 -0.237 0.000 2.454 159 A HA 1.056 nan 4.320 nan 0.000 0.302 159 A C -2.301 175.197 177.584 -0.143 0.000 1.079 159 A CA -1.991 49.899 52.037 -0.245 0.000 0.731 159 A CB 3.628 22.242 19.000 -0.644 0.000 1.299 159 A HN 0.784 8.680 8.150 -0.242 0.108 0.413 160 L N -0.023 121.160 121.223 -0.067 0.000 2.257 160 L HA 0.670 nan 4.340 nan 0.000 0.290 160 L C -0.666 176.314 176.870 0.184 0.000 1.044 160 L CA -1.006 53.884 54.840 0.083 0.000 0.810 160 L CB -0.434 41.671 42.059 0.077 0.000 1.193 160 L HN 0.220 8.388 8.230 -0.104 0.000 0.425 161 C N 0.219 119.649 119.300 0.217 0.000 3.161 161 C HA 0.471 nan 4.460 nan 0.000 0.330 161 C C 0.527 175.641 174.990 0.206 0.000 1.396 161 C CA -2.633 56.523 59.018 0.231 0.000 1.536 161 C CB 2.670 30.503 27.740 0.156 0.000 1.978 161 C HN 0.447 8.792 8.230 0.192 0.000 0.454 162 S N 1.023 116.804 115.700 0.135 0.000 2.348 162 S HA -0.226 nan 4.470 nan 0.000 0.221 162 S C 0.152 174.800 174.600 0.081 0.000 1.033 162 S CA 2.551 60.788 58.200 0.060 0.000 1.010 162 S CB 0.303 63.518 63.200 0.024 0.000 0.891 162 S HN 0.351 8.744 8.310 0.138 0.000 0.442 163 V N -1.715 118.255 119.914 0.094 0.000 3.156 163 V HA 0.207 nan 4.120 nan 0.000 0.311 163 V C -1.264 174.897 176.094 0.112 0.000 1.208 163 V CA -1.586 60.772 62.300 0.097 0.000 1.063 163 V CB 2.236 34.106 31.823 0.079 0.000 1.098 163 V HN -0.874 7.376 8.190 0.100 0.000 0.452 164 G N -1.939 106.927 108.800 0.110 0.000 2.481 164 G HA2 0.476 nan 3.960 nan 0.000 0.315 164 G HA3 0.476 nan 3.960 nan 0.000 0.315 164 G C -0.211 174.753 174.900 0.107 0.000 1.231 164 G CA -1.366 43.802 45.100 0.114 0.000 0.968 164 G HN 0.233 8.587 8.290 0.107 0.000 0.482 165 R N 0.868 121.432 120.500 0.107 0.000 2.148 165 R HA -0.230 nan 4.340 nan 0.000 0.223 165 R C -0.098 176.256 176.300 0.091 0.000 1.088 165 R CA 1.447 57.602 56.100 0.092 0.000 0.985 165 R CB 0.343 30.695 30.300 0.085 0.000 0.880 165 R HN 0.351 8.693 8.270 0.120 0.000 0.451 166 R N -1.665 118.894 120.500 0.099 0.000 2.349 166 R HA 0.050 nan 4.340 nan 0.000 0.299 166 R C -1.011 175.353 176.300 0.107 0.000 1.027 166 R CA -0.868 55.292 56.100 0.100 0.000 0.958 166 R CB 0.978 31.339 30.300 0.102 0.000 1.047 166 R HN -0.303 8.004 8.270 0.104 0.026 0.468 167 R N 1.185 121.757 120.500 0.119 0.000 2.531 167 R HA -0.114 nan 4.340 nan 0.000 0.273 167 R C 0.522 176.864 176.300 0.071 0.000 1.070 167 R CA -0.092 56.096 56.100 0.146 0.000 1.112 167 R CB 0.476 30.940 30.300 0.273 0.000 1.049 167 R HN 0.482 8.821 8.270 0.116 0.000 0.508 168 G N -0.625 108.191 108.800 0.027 0.000 2.143 168 G HA2 -0.236 nan 3.960 nan 0.000 0.248 168 G HA3 -0.236 nan 3.960 nan 0.000 0.248 168 G C 0.005 174.939 174.900 0.057 0.000 0.991 168 G CA 0.678 45.748 45.100 -0.050 0.000 0.689 168 G HN 0.243 8.922 8.290 0.061 -0.352 0.522 169 T N -3.247 111.365 114.554 0.096 0.000 3.240 169 T HA 0.160 nan 4.350 nan 0.000 0.248 169 T C -0.635 174.142 174.700 0.129 0.000 0.929 169 T CA -2.298 59.873 62.100 0.118 0.000 0.939 169 T CB -0.741 68.184 68.868 0.094 0.000 1.114 169 T HN -0.023 8.233 8.240 0.092 0.039 0.558 170 L N 0.548 121.873 121.223 0.169 0.000 2.426 170 L HA 0.106 nan 4.340 nan 0.000 0.271 170 L C -1.277 175.730 176.870 0.229 0.000 1.169 170 L CA -0.297 54.660 54.840 0.195 0.000 0.836 170 L CB 1.203 43.378 42.059 0.195 0.000 1.112 170 L HN -0.867 7.393 8.230 0.181 0.078 0.465 171 A N 6.349 129.310 122.820 0.236 0.000 2.280 171 A HA 0.255 nan 4.320 nan 0.000 0.320 171 A C -0.956 176.796 177.584 0.281 0.000 1.366 171 A CA -1.083 51.071 52.037 0.195 0.000 0.938 171 A CB 0.589 19.744 19.000 0.258 0.000 1.157 171 A HN -0.083 8.218 8.150 0.252 0.000 0.536 172 V N 6.043 126.122 119.914 0.276 0.000 2.406 172 V HA 0.129 nan 4.120 nan 0.000 0.272 172 V C -1.205 175.013 176.094 0.207 0.000 1.043 172 V CA 0.110 62.604 62.300 0.324 0.000 0.915 172 V CB 0.202 32.202 31.823 0.295 0.000 0.988 172 V HN 0.080 8.471 8.190 0.335 0.000 0.466 173 Y N 5.936 126.419 120.300 0.305 0.000 2.419 173 Y HA 0.430 nan 4.550 nan 0.000 0.328 173 Y C -0.902 175.176 175.900 0.298 0.000 1.162 173 Y CA -1.800 56.448 58.100 0.246 0.000 1.174 173 Y CB 2.832 41.376 38.460 0.140 0.000 1.228 173 Y HN 0.220 8.898 8.280 0.663 0.000 0.473 174 G N -1.958 107.019 108.800 0.294 0.000 2.411 174 G HA2 0.167 nan 3.960 nan 0.000 0.295 174 G HA3 0.167 nan 3.960 nan 0.000 0.295 174 G C -1.112 173.799 174.900 0.019 0.000 1.542 174 G CA 0.025 45.170 45.100 0.074 0.000 0.814 174 G HN -0.351 8.098 8.290 0.266 0.000 0.557 175 R N -0.530 119.875 120.500 -0.159 0.000 2.299 175 R HA -0.020 nan 4.340 nan 0.000 0.197 175 R C -0.868 175.296 176.300 -0.226 0.000 0.971 175 R CA 0.821 56.863 56.100 -0.096 0.000 1.030 175 R CB 0.582 30.793 30.300 -0.147 0.000 0.932 175 R HN 0.549 8.623 8.270 -0.327 0.000 0.477 176 D N -0.808 119.426 120.400 -0.278 0.000 2.549 176 D HA 0.324 nan 4.640 nan 0.000 0.251 176 D C -1.327 174.791 176.300 -0.303 0.000 1.153 176 D CA -3.178 50.611 54.000 -0.351 0.000 0.861 176 D CB 1.909 42.622 40.800 -0.144 0.000 1.207 176 D HN -0.430 7.772 8.370 -0.181 0.060 0.543 177 P HA -0.127 nan 4.420 nan 0.000 0.222 177 P C 1.002 178.317 177.300 0.026 0.000 1.147 177 P CA 1.732 64.597 63.100 -0.393 0.000 0.790 177 P CB 0.510 31.702 31.700 -0.848 0.000 0.780 178 E N -1.867 118.377 120.200 0.073 0.000 2.299 178 E HA -0.131 nan 4.350 nan 0.000 0.193 178 E C 2.001 178.714 176.600 0.189 0.000 0.998 178 E CA 2.132 58.638 56.400 0.177 0.000 0.851 178 E CB -0.634 29.166 29.700 0.167 0.000 0.795 178 E HN 0.209 8.732 8.360 -0.033 -0.183 0.492 179 W N 1.422 122.724 121.300 0.002 0.000 2.463 179 W HA -0.254 nan 4.660 nan 0.000 0.316 179 W C 1.762 178.319 176.519 0.063 0.000 1.170 179 W CA 4.249 61.608 57.345 0.022 0.000 1.355 179 W CB 0.512 29.977 29.460 0.008 0.000 1.159 179 W HN -0.340 8.093 8.180 0.289 -0.081 0.487 180 V N -1.907 118.301 119.914 0.489 0.000 2.380 180 V HA -0.537 nan 4.120 nan 0.000 0.251 180 V C 2.143 178.418 176.094 0.303 0.000 1.063 180 V CA 3.712 66.225 62.300 0.354 0.000 1.055 180 V CB -0.593 31.499 31.823 0.448 0.000 0.657 180 V HN -0.097 8.462 8.190 0.615 0.000 0.455 181 M N -1.551 118.212 119.600 0.271 0.000 2.175 181 M HA -0.301 nan 4.480 nan 0.000 0.264 181 M C 2.004 178.373 176.300 0.115 0.000 1.063 181 M CA 3.586 59.025 55.300 0.231 0.000 1.119 181 M CB -0.462 32.225 32.600 0.145 0.000 1.377 181 M HN -0.602 7.829 8.290 0.246 0.007 0.415 182 Q N -2.711 117.070 119.800 -0.032 0.000 2.364 182 Q HA -0.266 nan 4.340 nan 0.000 0.209 182 Q C 1.298 177.142 176.000 -0.259 0.000 0.977 182 Q CA 2.002 57.721 55.803 -0.141 0.000 0.885 182 Q CB -0.975 27.644 28.738 -0.199 0.000 0.941 182 Q HN -0.215 7.935 8.270 -0.019 0.108 0.464 183 R N -2.970 117.288 120.500 -0.404 0.000 2.152 183 R HA -0.216 nan 4.340 nan 0.000 0.232 183 R C 0.849 176.747 176.300 -0.671 0.000 1.117 183 R CA 0.990 56.703 56.100 -0.645 0.000 0.981 183 R CB -0.023 29.761 30.300 -0.860 0.000 0.870 183 R HN -0.742 7.169 8.270 -0.331 0.160 0.451 184 F N -1.490 118.408 119.950 -0.086 0.000 2.351 184 F HA 0.389 nan 4.527 nan 0.000 0.362 184 F C -1.709 174.061 175.800 -0.049 0.000 1.131 184 F CA -2.636 55.350 58.000 -0.023 0.000 1.187 184 F CB -0.955 38.056 39.000 0.018 0.000 1.434 184 F HN -0.748 7.497 8.300 -0.020 0.043 0.553 185 P HA -0.314 nan 4.420 nan 0.000 0.218 185 P C -0.534 176.788 177.300 0.036 0.000 1.147 185 P CA 2.362 65.465 63.100 0.005 0.000 0.827 185 P CB -0.240 31.447 31.700 -0.022 0.000 0.778 186 D N -3.550 116.908 120.400 0.096 0.000 2.144 186 D HA -0.153 nan 4.640 nan 0.000 0.200 186 D C 0.517 176.854 176.300 0.061 0.000 0.978 186 D CA 1.823 55.876 54.000 0.090 0.000 0.833 186 D CB 0.093 40.988 40.800 0.158 0.000 0.961 186 D HN 0.236 8.654 8.370 0.164 0.050 0.470 187 L N -0.554 120.686 121.223 0.030 0.000 2.456 187 L HA 0.009 nan 4.340 nan 0.000 0.272 187 L C 0.889 177.732 176.870 -0.045 0.000 1.189 187 L CA -0.090 54.712 54.840 -0.063 0.000 0.846 187 L CB -0.253 41.688 42.059 -0.197 0.000 1.111 187 L HN -0.493 7.777 8.230 0.066 0.000 0.475 188 T N -0.285 114.240 114.554 -0.047 0.000 2.936 188 T HA 0.281 nan 4.350 nan 0.000 0.282 188 T C 0.634 175.307 174.700 -0.045 0.000 1.003 188 T CA -2.014 60.065 62.100 -0.035 0.000 1.005 188 T CB 2.468 71.321 68.868 -0.025 0.000 1.097 188 T HN -0.014 8.473 8.240 -0.056 -0.281 0.532 189 A N 0.665 123.463 122.820 -0.035 0.000 1.883 189 A HA -0.210 nan 4.320 nan 0.000 0.217 189 A C 2.048 179.606 177.584 -0.043 0.000 1.186 189 A CA 3.297 55.312 52.037 -0.036 0.000 0.624 189 A CB -0.891 18.093 19.000 -0.027 0.000 0.822 189 A HN 0.552 8.685 8.150 -0.028 0.000 0.444 190 A N -1.251 121.546 122.820 -0.038 0.000 1.884 190 A HA -0.359 nan 4.320 nan 0.000 0.219 190 A C 2.447 179.999 177.584 -0.052 0.000 1.197 190 A CA 3.144 55.157 52.037 -0.040 0.000 0.637 190 A CB -1.027 17.956 19.000 -0.030 0.000 0.827 190 A HN 0.244 8.375 8.150 -0.032 0.000 0.450 191 D N -1.250 119.115 120.400 -0.057 0.000 2.087 191 D HA -0.332 nan 4.640 nan 0.000 0.192 191 D C 2.659 178.900 176.300 -0.097 0.000 0.993 191 D CA 3.428 57.381 54.000 -0.079 0.000 0.828 191 D CB -0.541 40.199 40.800 -0.101 0.000 0.968 191 D HN -0.206 8.062 8.370 -0.050 0.071 0.448 192 R N -0.959 119.482 120.500 -0.099 0.000 2.170 192 R HA -0.394 nan 4.340 nan 0.000 0.242 192 R C 2.435 178.686 176.300 -0.081 0.000 1.145 192 R CA 3.223 59.274 56.100 -0.081 0.000 0.984 192 R CB -0.040 30.229 30.300 -0.052 0.000 0.869 192 R HN 0.069 8.284 8.270 -0.091 0.000 0.455 193 D N -1.314 119.034 120.400 -0.086 0.000 2.091 193 D HA -0.143 nan 4.640 nan 0.000 0.199 193 D C 2.140 178.360 176.300 -0.133 0.000 0.980 193 D CA 3.279 57.215 54.000 -0.106 0.000 0.831 193 D CB -0.418 40.336 40.800 -0.078 0.000 0.987 193 D HN 0.084 8.265 8.370 -0.074 0.144 0.460 194 G N -0.587 108.153 108.800 -0.099 0.000 2.442 194 G HA2 -0.303 nan 3.960 nan 0.000 0.219 194 G HA3 -0.303 nan 3.960 nan 0.000 0.219 194 G C 1.751 176.582 174.900 -0.115 0.000 1.141 194 G CA 2.230 47.275 45.100 -0.092 0.000 0.763 194 G HN -0.010 8.231 8.290 -0.081 0.000 0.554 195 L N 0.775 121.936 121.223 -0.103 0.000 2.027 195 L HA -0.368 nan 4.340 nan 0.000 0.206 195 L C 1.782 178.461 176.870 -0.319 0.000 1.074 195 L CA 2.997 57.797 54.840 -0.066 0.000 0.745 195 L CB -0.367 41.727 42.059 0.058 0.000 0.898 195 L HN -0.188 7.974 8.230 -0.092 0.013 0.433 196 R N -1.074 119.154 120.500 -0.453 0.000 2.091 196 R HA -0.458 nan 4.340 nan 0.000 0.238 196 R C 2.199 177.920 176.300 -0.964 0.000 1.136 196 R CA 3.265 58.738 56.100 -1.044 0.000 0.959 196 R CB -0.016 29.923 30.300 -0.601 0.000 0.856 196 R HN -0.158 7.893 8.270 -0.258 0.064 0.437 197 A N -2.047 120.485 122.820 -0.481 0.000 1.940 197 A HA -0.203 nan 4.320 nan 0.000 0.219 197 A C 1.870 179.294 177.584 -0.267 0.000 1.176 197 A CA 2.532 54.385 52.037 -0.306 0.000 0.631 197 A CB -0.942 17.952 19.000 -0.176 0.000 0.814 197 A HN 0.188 8.119 8.150 -0.366 0.000 0.446 198 Q N -1.456 118.187 119.800 -0.260 0.000 2.020 198 Q HA -0.255 nan 4.340 nan 0.000 0.202 198 Q C 1.894 177.893 176.000 -0.001 0.000 0.982 198 Q CA 2.287 58.032 55.803 -0.096 0.000 0.838 198 Q CB 0.313 29.048 28.738 -0.004 0.000 0.899 198 Q HN -0.330 7.654 8.270 -0.298 0.107 0.423 199 W N -5.236 116.107 121.300 0.072 0.000 2.905 199 W HA 0.041 nan 4.660 nan 0.000 0.251 199 W C 0.314 176.881 176.519 0.080 0.000 1.305 199 W CA -0.599 56.803 57.345 0.094 0.000 1.465 199 W CB 0.117 29.658 29.460 0.135 0.000 1.122 199 W HN -0.565 7.231 8.180 -0.640 0.000 0.659 211 G N 2.099 110.903 108.800 0.007 0.000 2.512 211 G HA2 -0.197 nan 3.960 nan 0.000 0.254 211 G HA3 -0.197 nan 3.960 nan 0.000 0.254 211 G C -1.455 173.460 174.900 0.026 0.000 1.199 211 G CA -0.489 44.620 45.100 0.015 0.000 0.941 211 G HN -0.192 8.099 8.290 0.002 0.000 0.569 212 D N 2.888 123.311 120.400 0.038 0.000 2.426 212 D HA 0.052 nan 4.640 nan 0.000 0.261 212 D C 0.046 176.390 176.300 0.074 0.000 1.245 212 D CA -1.811 52.228 54.000 0.064 0.000 0.917 212 D CB 0.551 41.400 40.800 0.081 0.000 1.123 212 D HN 0.303 8.693 8.370 0.034 0.000 0.508 213 P HA 0.053 nan 4.420 nan 0.000 0.249 213 P C -1.102 176.257 177.300 0.098 0.000 1.229 213 P CA -0.081 63.057 63.100 0.063 0.000 0.788 213 P CB 0.319 32.047 31.700 0.046 0.000 1.072 214 F N 2.464 122.393 119.950 -0.035 0.000 2.504 214 F HA -0.177 nan 4.527 nan 0.000 0.369 214 F C -1.024 174.764 175.800 -0.020 0.000 1.082 214 F CA 0.147 58.122 58.000 -0.042 0.000 1.216 214 F CB 1.093 40.085 39.000 -0.013 0.000 1.108 214 F HN -0.875 7.708 8.300 0.256 -0.130 0.554 215 R N 5.897 126.099 120.500 -0.498 0.000 2.476 215 R HA 0.203 nan 4.340 nan 0.000 0.276 215 R C -0.692 175.315 176.300 -0.489 0.000 0.941 215 R CA -0.869 55.014 56.100 -0.361 0.000 1.088 215 R CB 0.966 31.139 30.300 -0.212 0.000 1.216 215 R HN 0.350 8.135 8.270 -0.655 0.092 0.533 216 S N -1.170 113.910 115.700 -1.034 0.000 2.589 216 S HA 0.112 nan 4.470 nan 0.000 0.272 216 S C -1.992 172.460 174.600 -0.247 0.000 1.096 216 S CA -1.439 56.380 58.200 -0.635 0.000 0.985 216 S CB 1.565 64.430 63.200 -0.557 0.000 1.278 216 S HN -0.548 6.551 8.310 -2.020 0.000 0.528 217 D N -4.534 115.918 120.400 0.086 0.000 2.838 217 D HA 0.185 nan 4.640 nan 0.000 0.334 217 D C -0.189 176.280 176.300 0.281 0.000 1.315 217 D CA -0.884 53.282 54.000 0.278 0.000 0.917 217 D CB 1.973 42.909 40.800 0.226 0.000 1.435 217 D HN -0.527 7.889 8.370 0.077 0.000 0.517 218 S N -1.532 114.234 115.700 0.109 0.000 2.382 218 S HA -0.316 nan 4.470 nan 0.000 0.228 218 S C 1.684 176.298 174.600 0.024 0.000 1.027 218 S CA 2.555 60.757 58.200 0.003 0.000 0.991 218 S CB -0.096 62.984 63.200 -0.200 0.000 0.823 218 S HN 0.238 8.573 8.310 0.041 0.000 0.469 219 Y N 0.746 121.114 120.300 0.114 0.000 2.145 219 Y HA -0.290 nan 4.550 nan 0.000 0.286 219 Y C 2.307 178.271 175.900 0.105 0.000 1.145 219 Y CA 2.850 61.006 58.100 0.093 0.000 1.148 219 Y CB -0.859 37.640 38.460 0.065 0.000 0.981 219 Y HN -0.072 8.117 8.280 -0.152 0.000 0.507 220 G N -2.647 106.325 108.800 0.287 0.000 2.462 220 G HA2 -0.337 nan 3.960 nan 0.000 0.220 220 G HA3 -0.337 nan 3.960 nan 0.000 0.220 220 G C 1.155 176.182 174.900 0.212 0.000 1.121 220 G CA 2.213 47.428 45.100 0.192 0.000 0.758 220 G HN -0.343 8.307 8.290 0.316 -0.171 0.559 221 L N -0.047 121.334 121.223 0.263 0.000 2.249 221 L HA -0.069 nan 4.340 nan 0.000 0.207 221 L C 1.420 178.441 176.870 0.251 0.000 1.090 221 L CA 1.192 56.218 54.840 0.310 0.000 0.802 221 L CB 0.063 42.368 42.059 0.411 0.000 0.947 221 L HN -0.989 7.251 8.230 0.263 0.148 0.453 222 L N -0.069 121.277 121.223 0.205 0.000 2.083 222 L HA -0.344 nan 4.340 nan 0.000 0.209 222 L C 2.046 179.010 176.870 0.157 0.000 1.083 222 L CA 3.010 57.949 54.840 0.165 0.000 0.752 222 L CB -0.199 41.949 42.059 0.149 0.000 0.899 222 L HN 0.398 8.544 8.230 0.204 0.206 0.433 223 G N -3.634 105.267 108.800 0.168 0.000 2.402 223 G HA2 -0.406 nan 3.960 nan 0.000 0.216 223 G HA3 -0.406 nan 3.960 nan 0.000 0.216 223 G C 0.564 175.546 174.900 0.137 0.000 1.162 223 G CA 1.867 47.051 45.100 0.141 0.000 0.777 223 G HN 0.498 8.891 8.290 0.189 0.010 0.539 224 N N 0.008 118.803 118.700 0.157 0.000 2.453 224 N HA -0.220 nan 4.740 nan 0.000 0.183 224 N C 1.636 177.231 175.510 0.141 0.000 1.041 224 N CA 2.103 55.250 53.050 0.160 0.000 0.900 224 N CB 0.062 38.670 38.487 0.203 0.000 0.961 224 N HN -0.637 7.773 8.380 0.175 0.076 0.443 225 S N 0.043 115.819 115.700 0.127 0.000 2.356 225 S HA -0.268 nan 4.470 nan 0.000 0.223 225 S C 1.858 176.497 174.600 0.065 0.000 1.032 225 S CA 3.665 61.908 58.200 0.071 0.000 1.005 225 S CB -0.022 63.213 63.200 0.060 0.000 0.867 225 S HN -0.545 7.686 8.310 0.143 0.165 0.449 226 V N 2.474 122.449 119.914 0.102 0.000 2.392 226 V HA -0.368 nan 4.120 nan 0.000 0.249 226 V C 1.710 177.920 176.094 0.194 0.000 1.059 226 V CA 3.191 65.581 62.300 0.149 0.000 1.051 226 V CB -0.914 31.009 31.823 0.165 0.000 0.658 226 V HN -0.244 8.011 8.190 0.109 0.000 0.455 227 D N -1.753 118.740 120.400 0.156 0.000 2.104 227 D HA -0.266 nan 4.640 nan 0.000 0.194 227 D C 2.267 178.647 176.300 0.135 0.000 0.994 227 D CA 2.908 57.004 54.000 0.160 0.000 0.830 227 D CB -0.581 40.298 40.800 0.131 0.000 0.959 227 D HN -0.697 7.744 8.370 0.136 0.011 0.452 228 A N 0.028 122.898 122.820 0.085 0.000 1.908 228 A HA -0.264 nan 4.320 nan 0.000 0.218 228 A C 2.357 179.923 177.584 -0.031 0.000 1.181 228 A CA 2.861 54.918 52.037 0.034 0.000 0.627 228 A CB -0.668 18.335 19.000 0.004 0.000 0.818 228 A HN -0.566 7.638 8.150 0.089 0.000 0.445 229 M N -4.062 115.492 119.600 -0.078 0.000 2.623 229 M HA -0.352 nan 4.480 nan 0.000 0.258 229 M C 1.460 177.360 176.300 -0.666 0.000 1.067 229 M CA 2.989 58.108 55.300 -0.300 0.000 1.068 229 M CB -0.187 32.247 32.600 -0.277 0.000 1.409 229 M HN -0.428 7.757 8.290 -0.014 0.097 0.504 230 Y N -4.476 115.836 120.300 0.020 0.000 2.588 230 Y HA 0.066 nan 4.550 nan 0.000 0.247 230 Y C -0.430 175.484 175.900 0.023 0.000 1.157 230 Y CA -0.355 57.757 58.100 0.020 0.000 1.215 230 Y CB 0.839 39.312 38.460 0.022 0.000 1.245 230 Y HN -0.536 7.587 8.280 0.029 0.174 0.534 231 I N 2.079 122.677 120.570 0.048 0.000 2.452 231 I HA -0.159 nan 4.170 nan 0.000 0.287 231 I C -0.121 176.010 176.117 0.024 0.000 1.079 231 I CA 0.228 61.559 61.300 0.053 0.000 1.387 231 I CB 0.100 38.128 38.000 0.045 0.000 1.404 231 I HN -0.676 7.532 8.210 -0.002 0.000 0.522 232 R N 7.749 128.272 120.500 0.038 0.000 2.539 232 R HA -0.052 nan 4.340 nan 0.000 0.275 232 R C -0.465 175.844 176.300 0.015 0.000 1.077 232 R CA 1.050 57.164 56.100 0.023 0.000 1.097 232 R CB 0.466 30.786 30.300 0.033 0.000 1.018 232 R HN 0.364 8.666 8.270 0.053 0.000 0.483 233 E N -2.069 118.134 120.200 0.005 0.000 3.801 233 E HA -0.372 nan 4.350 nan 0.000 0.319 233 E C 0.603 177.209 176.600 0.011 0.000 0.784 233 E CA 1.122 57.525 56.400 0.004 0.000 1.183 233 E CB -1.568 28.133 29.700 0.001 0.000 1.601 233 E HN 0.510 8.870 8.360 0.000 0.000 0.441 234 R N -0.323 120.182 120.500 0.008 0.000 2.196 234 R HA -0.425 nan 4.340 nan 0.000 0.234 234 R C 0.927 177.239 176.300 0.021 0.000 1.113 234 R CA 3.500 59.608 56.100 0.014 0.000 0.899 234 R CB -0.393 29.903 30.300 -0.007 0.000 0.863 234 R HN -0.791 7.409 8.270 -0.000 0.070 0.430 235 L N -2.564 118.662 121.223 0.005 0.000 2.021 235 L HA -0.178 nan 4.340 nan 0.000 0.215 235 L C 0.160 177.049 176.870 0.030 0.000 1.074 235 L CA 4.170 59.017 54.840 0.011 0.000 0.760 235 L CB -2.910 39.146 42.059 -0.005 0.000 0.889 235 L HN 0.299 8.524 8.230 -0.010 0.000 0.433 236 P HA -0.247 nan 4.420 nan 0.000 0.216 236 P C 2.008 179.353 177.300 0.074 0.000 1.150 236 P CA 3.168 66.291 63.100 0.038 0.000 0.837 236 P CB -0.391 31.317 31.700 0.014 0.000 0.786 237 K N -1.721 118.722 120.400 0.072 0.000 2.057 237 K HA -0.272 nan 4.320 nan 0.000 0.206 237 K C 2.669 179.366 176.600 0.162 0.000 1.050 237 K CA 3.301 59.662 56.287 0.123 0.000 0.935 237 K CB -0.296 32.260 32.500 0.093 0.000 0.715 237 K HN -0.093 8.085 8.250 0.049 0.101 0.439 238 L N -0.730 120.557 121.223 0.106 0.000 1.989 238 L HA -0.369 nan 4.340 nan 0.000 0.211 238 L C 2.105 179.029 176.870 0.090 0.000 1.071 238 L CA 2.687 57.584 54.840 0.094 0.000 0.749 238 L CB -1.007 41.093 42.059 0.068 0.000 0.890 238 L HN 0.065 8.269 8.230 0.080 0.074 0.431 239 R N -1.879 118.672 120.500 0.085 0.000 2.091 239 R HA -0.452 nan 4.340 nan 0.000 0.238 239 R C 2.268 178.625 176.300 0.094 0.000 1.136 239 R CA 3.623 59.766 56.100 0.073 0.000 0.959 239 R CB -0.327 30.012 30.300 0.064 0.000 0.856 239 R HN 0.092 8.409 8.270 0.078 0.000 0.437 240 Y N -0.986 119.321 120.300 0.012 0.000 2.403 240 Y HA -0.341 nan 4.550 nan 0.000 0.291 240 Y C 0.982 176.888 175.900 0.011 0.000 1.143 240 Y CA 2.561 60.666 58.100 0.008 0.000 1.257 240 Y CB -0.198 38.267 38.460 0.009 0.000 0.984 240 Y HN -0.347 8.080 8.280 0.244 0.000 0.550 241 D N -0.722 119.658 120.400 -0.033 0.000 2.162 241 D HA -0.150 nan 4.640 nan 0.000 0.205 241 D C 1.894 178.146 176.300 -0.080 0.000 0.964 241 D CA 2.967 56.911 54.000 -0.094 0.000 0.847 241 D CB -0.401 40.423 40.800 0.040 0.000 0.988 241 D HN -0.249 8.011 8.370 0.099 0.169 0.480 242 K N 0.875 121.260 120.400 -0.025 0.000 1.978 242 K HA -0.425 nan 4.320 nan 0.000 0.214 242 K C 2.585 179.147 176.600 -0.064 0.000 1.049 242 K CA 3.592 59.866 56.287 -0.021 0.000 0.939 242 K CB -0.061 32.435 32.500 -0.007 0.000 0.721 242 K HN -0.209 7.972 8.250 0.006 0.073 0.441 243 Q N -3.293 116.461 119.800 -0.076 0.000 2.248 243 Q HA -0.298 nan 4.340 nan 0.000 0.208 243 Q C 2.284 178.198 176.000 -0.144 0.000 0.984 243 Q CA 2.825 58.574 55.803 -0.090 0.000 0.875 243 Q CB -0.493 28.210 28.738 -0.059 0.000 0.910 243 Q HN -0.451 7.786 8.270 -0.054 0.000 0.433 244 L N -2.079 119.001 121.223 -0.239 0.000 2.049 244 L HA -0.146 nan 4.340 nan 0.000 0.203 244 L C 1.580 178.329 176.870 -0.201 0.000 1.074 244 L CA 2.040 56.704 54.840 -0.293 0.000 0.749 244 L CB 0.825 42.593 42.059 -0.486 0.000 0.907 244 L HN -0.661 7.279 8.230 -0.265 0.131 0.439 245 V N -5.016 114.815 119.914 -0.139 0.000 3.510 245 V HA -0.164 nan 4.120 nan 0.000 0.270 245 V C 0.756 176.868 176.094 0.030 0.000 1.201 245 V CA 0.987 63.269 62.300 -0.030 0.000 1.166 245 V CB -1.446 30.479 31.823 0.170 0.000 0.825 245 V HN 0.295 8.405 8.190 -0.133 0.000 0.484 246 G N -1.029 107.746 108.800 -0.043 0.000 2.253 246 G HA2 -0.415 nan 3.960 nan 0.000 0.251 246 G HA3 -0.415 nan 3.960 nan 0.000 0.251 246 G C 0.635 175.481 174.900 -0.090 0.000 0.998 246 G CA 1.538 46.605 45.100 -0.055 0.000 0.621 246 G HN -0.167 8.008 8.290 -0.074 0.071 0.524 247 V N 2.426 122.272 119.914 -0.114 0.000 2.636 247 V HA -0.480 nan 4.120 nan 0.000 0.258 247 V C 1.910 177.933 176.094 -0.117 0.000 1.092 247 V CA 3.324 65.519 62.300 -0.175 0.000 1.110 247 V CB -1.316 30.406 31.823 -0.169 0.000 0.685 247 V HN 0.461 8.524 8.190 -0.071 0.084 0.481 248 T N -3.246 111.260 114.554 -0.080 0.000 2.622 248 T HA -0.264 nan 4.350 nan 0.000 0.266 248 T C 1.860 176.521 174.700 -0.066 0.000 1.047 248 T CA 2.962 65.025 62.100 -0.060 0.000 1.159 248 T CB -0.246 68.594 68.868 -0.047 0.000 0.863 248 T HN -0.565 7.571 8.240 -0.073 0.061 0.422 249 E N 2.531 122.688 120.200 -0.071 0.000 2.232 249 E HA 0.193 nan 4.350 nan 0.000 0.296 249 E C -1.088 175.458 176.600 -0.090 0.000 1.372 249 E CA -0.887 55.472 56.400 -0.068 0.000 1.527 249 E CB -1.918 27.749 29.700 -0.054 0.000 1.424 249 E HN -0.300 8.017 8.360 -0.071 0.000 0.485 250 R N -0.775 119.660 120.500 -0.109 0.000 3.061 250 R HA 0.224 nan 4.340 nan 0.000 0.265 250 R C -2.051 174.168 176.300 -0.135 0.000 1.003 250 R CA -1.587 54.424 56.100 -0.148 0.000 0.871 250 R CB 1.637 31.804 30.300 -0.222 0.000 1.458 250 R HN -0.436 7.684 8.270 -0.097 0.092 0.431 251 E N -0.078 120.024 120.200 -0.165 0.000 2.321 251 E HA 0.184 nan 4.350 nan 0.000 0.281 251 E C -1.706 174.825 176.600 -0.116 0.000 0.910 251 E CA -0.438 55.895 56.400 -0.113 0.000 0.770 251 E CB 1.451 31.109 29.700 -0.070 0.000 1.225 251 E HN 0.216 8.439 8.360 -0.229 0.000 0.417 252 S N 0.924 116.594 115.700 -0.050 0.000 2.929 252 S HA 0.272 nan 4.470 nan 0.000 0.311 252 S C -0.690 173.921 174.600 0.018 0.000 1.213 252 S CA -0.526 57.737 58.200 0.105 0.000 0.908 252 S CB 1.713 64.969 63.200 0.094 0.000 1.287 252 S HN -0.140 8.137 8.310 -0.055 0.000 0.594 253 Y N -1.500 118.953 120.300 0.255 0.000 2.466 253 Y HA 0.117 nan 4.550 nan 0.000 0.272 253 Y C 0.216 176.187 175.900 0.118 0.000 1.169 253 Y CA 0.237 58.437 58.100 0.167 0.000 1.285 253 Y CB 0.016 38.580 38.460 0.173 0.000 1.078 253 Y HN 0.367 9.066 8.280 0.699 0.000 0.523 254 V N 1.445 121.491 119.914 0.220 0.000 2.613 254 V HA -0.368 nan 4.120 nan 0.000 0.289 254 V C 0.728 176.876 176.094 0.090 0.000 0.985 254 V CA 1.150 63.541 62.300 0.152 0.000 1.181 254 V CB -1.479 30.404 31.823 0.100 0.000 0.883 254 V HN -0.766 7.477 8.190 0.213 0.075 0.465 255 K N 6.471 126.917 120.400 0.077 0.000 2.288 255 K HA -0.172 nan 4.320 nan 0.000 0.201 255 K C -0.011 176.598 176.600 0.014 0.000 1.048 255 K CA 1.347 57.651 56.287 0.029 0.000 0.956 255 K CB -0.057 32.440 32.500 -0.005 0.000 0.746 255 K HN 0.530 8.836 8.250 0.093 0.000 0.461 256 A N 0.000 122.837 122.820 0.029 0.000 2.254 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A CA 0.000 52.051 52.037 0.023 0.000 0.836 256 A CB 0.000 19.023 19.000 0.039 0.000 0.831 256 A HN 0.000 8.142 8.150 0.049 0.037 0.486