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 3gpj_1_G DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.516 177.584 -0.113 0.000 1.274 6 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 6 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 7 G N -1.090 107.546 108.800 -0.273 0.000 3.094 7 G HA2 0.239 4.199 3.960 0.000 0.000 0.208 7 G HA3 0.239 4.199 3.960 0.000 0.000 0.208 7 G C 0.514 175.161 174.900 -0.421 0.000 1.189 7 G CA 0.890 45.802 45.100 -0.314 0.000 0.856 7 G HN 0.427 nan 8.290 nan 0.000 0.510 8 Y N 0.503 120.700 120.300 -0.172 0.000 2.485 8 Y HA 0.081 4.631 4.550 0.000 0.000 0.260 8 Y C 1.790 177.633 175.900 -0.094 0.000 1.173 8 Y CA -0.919 57.032 58.100 -0.249 0.000 1.252 8 Y CB 0.413 38.815 38.460 -0.097 0.000 1.123 8 Y HN 0.384 nan 8.280 nan 0.000 0.524 9 D N -0.306 120.144 120.400 0.084 0.000 2.358 9 D HA -0.080 4.560 4.640 0.000 0.000 0.241 9 D C 1.000 177.399 176.300 0.165 0.000 1.094 9 D CA 0.427 54.501 54.000 0.124 0.000 0.907 9 D CB 0.029 40.907 40.800 0.130 0.000 0.893 9 D HN 0.328 nan 8.370 nan 0.000 0.528 10 R N -1.104 119.469 120.500 0.122 0.000 2.509 10 R HA 0.205 4.545 4.340 0.000 0.000 0.297 10 R C 0.952 177.451 176.300 0.330 0.000 0.951 10 R CA -0.175 56.031 56.100 0.177 0.000 1.103 10 R CB 0.366 30.709 30.300 0.072 0.000 1.283 10 R HN 0.365 nan 8.270 nan 0.000 0.534 11 H N -0.071 119.098 119.070 0.164 0.000 2.681 11 H HA 0.227 4.783 4.556 0.000 0.000 0.268 11 H C 0.883 176.256 175.328 0.074 0.000 0.967 11 H CA 0.089 56.219 56.048 0.138 0.000 1.233 11 H CB 0.985 30.843 29.762 0.161 0.000 1.445 11 H HN 0.060 nan 8.280 nan 0.000 0.494 12 I N -0.933 119.750 120.570 0.189 0.000 3.108 12 I HA 0.429 4.599 4.170 0.000 0.000 0.312 12 I C 0.649 176.794 176.117 0.047 0.000 1.095 12 I CA -1.006 60.349 61.300 0.092 0.000 1.000 12 I CB 2.180 40.223 38.000 0.071 0.000 1.229 12 I HN -0.096 nan 8.210 nan 0.000 0.454 13 T N -0.833 113.724 114.554 0.005 0.000 3.560 13 T HA 0.378 4.728 4.350 0.000 0.000 0.350 13 T C 0.660 175.286 174.700 -0.125 0.000 1.264 13 T CA 0.766 62.835 62.100 -0.052 0.000 0.924 13 T CB 0.298 69.136 68.868 -0.049 0.000 1.997 13 T HN 0.952 nan 8.240 nan 0.000 0.553 14 E N -0.366 119.842 120.200 0.014 0.000 3.966 14 E HA -0.227 4.124 4.350 0.000 0.000 0.204 14 E C -0.836 175.776 176.600 0.019 0.000 1.215 14 E CA 1.951 58.354 56.400 0.006 0.000 2.203 14 E CB -0.999 28.695 29.700 -0.010 0.000 1.837 14 E HN 0.542 nan 8.360 nan 0.000 0.327 15 F N -1.543 118.418 119.950 0.019 0.000 2.654 15 F HA 0.266 4.793 4.527 0.000 0.000 0.308 15 F C 0.852 176.662 175.800 0.017 0.000 1.108 15 F CA 0.071 58.071 58.000 -0.000 0.000 0.957 15 F CB 1.674 40.673 39.000 -0.001 0.000 1.309 15 F HN 0.195 nan 8.300 nan 0.000 0.446 16 S N 0.694 116.541 115.700 0.244 0.000 2.738 16 S HA 0.159 4.629 4.470 0.000 0.000 0.216 16 S C 1.312 175.984 174.600 0.120 0.000 0.968 16 S CA 0.165 58.471 58.200 0.176 0.000 0.879 16 S CB -0.060 63.249 63.200 0.182 0.000 0.837 16 S HN 0.604 nan 8.310 nan 0.000 0.622 17 K N 2.264 122.653 120.400 -0.020 0.000 2.305 17 K HA 0.124 4.444 4.320 0.000 0.000 0.199 17 K C 0.956 177.560 176.600 0.007 0.000 1.047 17 K CA 0.685 56.970 56.287 -0.002 0.000 0.976 17 K CB -0.201 32.296 32.500 -0.005 0.000 0.765 17 K HN 0.605 nan 8.250 nan 0.000 0.474 18 S N 1.389 117.090 115.700 0.002 0.000 3.341 18 S HA -0.203 4.267 4.470 0.000 0.000 0.160 18 S C 1.053 175.658 174.600 0.009 0.000 0.342 18 S CA 0.439 58.608 58.200 -0.050 0.000 1.380 18 S CB -2.231 60.862 63.200 -0.179 0.000 0.669 18 S HN 0.525 nan 8.310 nan 0.000 0.231 19 G N 0.763 109.533 108.800 -0.050 0.000 2.481 19 G HA2 -0.335 3.625 3.960 0.000 0.000 0.328 19 G HA3 -0.335 3.625 3.960 0.000 0.000 0.328 19 G C 0.302 175.217 174.900 0.026 0.000 0.890 19 G CA 1.117 46.146 45.100 -0.118 0.000 0.833 19 G HN 0.851 nan 8.290 nan 0.000 0.509 20 R N -1.579 118.920 120.500 -0.003 0.000 2.828 20 R HA 0.741 5.081 4.340 0.000 0.000 0.264 20 R C -0.036 176.171 176.300 -0.155 0.000 1.022 20 R CA -1.009 55.011 56.100 -0.134 0.000 1.021 20 R CB 1.232 31.282 30.300 -0.416 0.000 1.163 20 R HN 0.108 nan 8.270 nan 0.000 0.494 21 L N 2.831 123.924 121.223 -0.217 0.000 2.408 21 L HA 0.280 4.620 4.340 0.000 0.000 0.257 21 L C 0.057 176.774 176.870 -0.254 0.000 1.053 21 L CA -0.416 54.316 54.840 -0.181 0.000 0.922 21 L CB 0.545 42.547 42.059 -0.095 0.000 1.261 21 L HN 0.693 nan 8.230 nan 0.000 0.458 22 Y N 0.168 120.362 120.300 -0.178 0.000 2.102 22 Y HA -0.308 4.242 4.550 0.000 0.000 0.280 22 Y C 2.530 178.002 175.900 -0.714 0.000 1.178 22 Y CA 1.479 59.286 58.100 -0.489 0.000 1.146 22 Y CB -0.101 38.016 38.460 -0.572 0.000 0.968 22 Y HN 0.542 nan 8.280 nan 0.000 0.504 23 Q N -0.220 119.416 119.800 -0.273 0.000 2.197 23 Q HA -0.159 4.181 4.340 0.000 0.000 0.207 23 Q C 2.484 178.478 176.000 -0.010 0.000 0.984 23 Q CA 1.434 57.160 55.803 -0.128 0.000 0.869 23 Q CB -0.686 28.049 28.738 -0.005 0.000 0.906 23 Q HN 0.423 nan 8.270 nan 0.000 0.426 24 V N 0.882 120.797 119.914 0.002 0.000 2.379 24 V HA -0.209 3.911 4.120 0.000 0.000 0.245 24 V C 2.061 178.324 176.094 0.282 0.000 1.044 24 V CA 1.636 64.007 62.300 0.117 0.000 1.036 24 V CB -0.380 31.513 31.823 0.117 0.000 0.664 24 V HN 0.378 nan 8.190 nan 0.000 0.453 25 E N -0.569 119.744 120.200 0.188 0.000 2.072 25 E HA -0.198 4.152 4.350 0.000 0.000 0.191 25 E C 2.222 179.102 176.600 0.467 0.000 0.985 25 E CA 1.411 57.989 56.400 0.296 0.000 0.801 25 E CB -0.212 29.596 29.700 0.180 0.000 0.750 25 E HN 0.609 nan 8.360 nan 0.000 0.452 26 Y N 0.611 121.045 120.300 0.222 0.000 2.352 26 Y HA -0.057 4.494 4.550 0.000 0.000 0.292 26 Y C 2.315 178.307 175.900 0.154 0.000 1.136 26 Y CA 0.406 58.609 58.100 0.172 0.000 1.227 26 Y CB -1.130 37.418 38.460 0.146 0.000 0.991 26 Y HN 0.037 nan 8.280 nan 0.000 0.545 27 A N -0.011 122.992 122.820 0.306 0.000 1.858 27 A HA -0.178 4.142 4.320 0.000 0.000 0.216 27 A C 2.094 179.774 177.584 0.159 0.000 1.190 27 A CA 1.368 53.501 52.037 0.160 0.000 0.617 27 A CB -1.367 17.670 19.000 0.061 0.000 0.827 27 A HN 0.294 nan 8.150 nan 0.000 0.443 28 F N 0.120 120.139 119.950 0.115 0.000 2.115 28 F HA -0.247 4.280 4.527 0.000 0.000 0.300 28 F C 2.338 178.191 175.800 0.088 0.000 1.092 28 F CA 2.138 60.195 58.000 0.094 0.000 1.245 28 F CB -0.189 38.865 39.000 0.090 0.000 0.995 28 F HN 0.072 nan 8.300 nan 0.000 0.481 29 K N 0.347 120.938 120.400 0.318 0.000 2.103 29 K HA -0.123 4.197 4.320 0.000 0.000 0.207 29 K C 2.106 178.784 176.600 0.129 0.000 1.048 29 K CA 1.264 57.667 56.287 0.192 0.000 0.930 29 K CB -0.858 31.738 32.500 0.161 0.000 0.716 29 K HN 0.199 nan 8.250 nan 0.000 0.444 30 A N -0.046 122.848 122.820 0.122 0.000 2.067 30 A HA -0.142 4.178 4.320 0.000 0.000 0.219 30 A C 2.088 179.709 177.584 0.062 0.000 1.158 30 A CA 2.101 54.184 52.037 0.077 0.000 0.661 30 A CB -1.141 17.900 19.000 0.068 0.000 0.801 30 A HN 0.551 nan 8.150 nan 0.000 0.452 31 T N -1.739 112.858 114.554 0.071 0.000 2.849 31 T HA -0.147 4.203 4.350 0.000 0.000 0.270 31 T C 1.408 176.130 174.700 0.037 0.000 1.066 31 T CA 1.597 63.727 62.100 0.049 0.000 1.130 31 T CB -0.524 68.379 68.868 0.057 0.000 0.864 31 T HN 0.429 nan 8.240 nan 0.000 0.481 32 N N 1.027 119.756 118.700 0.048 0.000 2.412 32 N HA 0.030 4.770 4.740 0.000 0.000 0.184 32 N C 1.334 176.848 175.510 0.007 0.000 1.101 32 N CA 0.126 53.190 53.050 0.023 0.000 0.881 32 N CB -0.284 38.224 38.487 0.035 0.000 0.969 32 N HN 0.610 nan 8.380 nan 0.000 0.459 33 Q N 1.131 120.943 119.800 0.019 0.000 2.418 33 Q HA -0.075 4.265 4.340 0.000 0.000 0.169 33 Q C -0.442 175.559 176.000 0.003 0.000 0.808 33 Q CA 0.682 56.495 55.803 0.017 0.000 1.123 33 Q CB -0.856 27.901 28.738 0.032 0.000 1.143 33 Q HN 0.321 nan 8.270 nan 0.000 0.549 34 N N -0.564 118.100 118.700 -0.061 0.000 3.721 34 N HA 0.028 4.769 4.740 0.000 0.000 0.122 34 N C -1.663 173.809 175.510 -0.064 0.000 0.915 34 N CA -0.271 52.754 53.050 -0.043 0.000 3.012 34 N CB 0.246 38.721 38.487 -0.021 0.000 1.323 34 N HN -0.005 nan 8.380 nan 0.000 0.795 35 I N 1.042 121.548 120.570 -0.107 0.000 2.545 35 I HA 0.444 4.614 4.170 0.000 0.000 0.292 35 I C -0.468 175.594 176.117 -0.091 0.000 1.040 35 I CA -0.535 60.690 61.300 -0.124 0.000 1.068 35 I CB 1.703 39.547 38.000 -0.261 0.000 1.251 35 I HN 0.174 nan 8.210 nan 0.000 0.424 36 N N 3.384 122.053 118.700 -0.052 0.000 2.443 36 N HA 0.669 5.409 4.740 0.000 0.000 0.293 36 N C -0.650 174.832 175.510 -0.046 0.000 1.159 36 N CA -0.293 52.738 53.050 -0.032 0.000 0.904 36 N CB 2.523 41.015 38.487 0.009 0.000 1.214 36 N HN 0.698 nan 8.380 nan 0.000 0.513 37 S N -0.261 115.415 115.700 -0.041 0.000 2.550 37 S HA 0.758 5.228 4.470 0.000 0.000 0.270 37 S C -1.113 173.463 174.600 -0.040 0.000 1.145 37 S CA -0.884 57.287 58.200 -0.048 0.000 0.852 37 S CB 1.503 64.670 63.200 -0.055 0.000 1.119 37 S HN 0.499 nan 8.310 nan 0.000 0.465 38 L N -1.168 120.033 121.223 -0.035 0.000 2.469 38 L HA 1.102 5.442 4.340 0.000 0.000 0.256 38 L C -0.901 175.953 176.870 -0.028 0.000 1.006 38 L CA -1.023 53.797 54.840 -0.033 0.000 0.832 38 L CB 1.497 43.555 42.059 -0.002 0.000 1.421 38 L HN 1.198 nan 8.230 nan 0.000 0.410 39 A N 1.460 124.257 122.820 -0.038 0.000 2.393 39 A HA 0.916 5.236 4.320 0.000 0.000 0.306 39 A C -0.841 176.734 177.584 -0.014 0.000 1.050 39 A CA -0.235 51.788 52.037 -0.022 0.000 0.724 39 A CB 1.770 20.748 19.000 -0.037 0.000 1.248 39 A HN 1.605 nan 8.150 nan 0.000 0.424 40 V N -0.449 119.463 119.914 -0.002 0.000 3.040 40 V HA 0.732 4.852 4.120 0.000 0.000 0.312 40 V C -0.436 175.635 176.094 -0.038 0.000 1.115 40 V CA -1.199 61.082 62.300 -0.032 0.000 0.998 40 V CB 1.839 33.632 31.823 -0.051 0.000 1.042 40 V HN 0.859 nan 8.190 nan 0.000 0.433 41 R N 1.550 122.012 120.500 -0.063 0.000 2.295 41 R HA 0.633 4.973 4.340 0.000 0.000 0.324 41 R C 0.518 176.777 176.300 -0.069 0.000 0.968 41 R CA -0.099 55.978 56.100 -0.038 0.000 0.837 41 R CB 1.836 32.127 30.300 -0.014 0.000 1.133 41 R HN 1.108 nan 8.270 nan 0.000 0.450 42 G N 1.145 109.928 108.800 -0.028 0.000 2.516 42 G HA2 -0.016 3.944 3.960 0.000 0.000 0.276 42 G HA3 -0.016 3.944 3.960 0.000 0.000 0.276 42 G C 0.496 175.394 174.900 -0.004 0.000 1.390 42 G CA -0.377 44.709 45.100 -0.023 0.000 1.050 42 G HN 0.539 nan 8.290 nan 0.000 0.519 43 K N -0.824 119.583 120.400 0.012 0.000 2.097 43 K HA -0.064 4.256 4.320 0.000 0.000 0.205 43 K C 0.204 176.827 176.600 0.038 0.000 1.050 43 K CA 1.693 57.991 56.287 0.019 0.000 0.938 43 K CB 0.125 32.639 32.500 0.023 0.000 0.718 43 K HN 0.587 nan 8.250 nan 0.000 0.442 44 D N -0.670 119.766 120.400 0.060 0.000 3.216 44 D HA 0.106 4.746 4.640 0.000 0.000 0.348 44 D C -0.639 175.720 176.300 0.099 0.000 1.407 44 D CA -0.681 53.363 54.000 0.073 0.000 0.744 44 D CB -0.841 40.003 40.800 0.073 0.000 1.264 44 D HN 0.226 nan 8.370 nan 0.000 0.543 45 C N -1.952 117.403 119.300 0.092 0.000 3.295 45 C HA 0.939 5.400 4.460 0.000 0.000 0.341 45 C C -1.050 173.979 174.990 0.065 0.000 1.418 45 C CA -0.519 58.557 59.018 0.097 0.000 1.240 45 C CB 1.587 29.422 27.740 0.158 0.000 1.562 45 C HN 0.206 nan 8.230 nan 0.000 0.457 46 T N 1.214 115.796 114.554 0.045 0.000 2.971 46 T HA 0.660 5.011 4.350 0.000 0.000 0.304 46 T C -0.890 173.815 174.700 0.009 0.000 1.038 46 T CA -0.341 61.782 62.100 0.040 0.000 1.007 46 T CB 1.578 70.488 68.868 0.069 0.000 1.055 46 T HN 0.925 nan 8.240 nan 0.000 0.451 47 V N 3.227 123.146 119.914 0.008 0.000 2.628 47 V HA 0.804 4.924 4.120 0.000 0.000 0.306 47 V C -0.251 175.846 176.094 0.003 0.000 1.045 47 V CA -0.960 61.330 62.300 -0.017 0.000 0.905 47 V CB 1.884 33.718 31.823 0.018 0.000 0.997 47 V HN 0.810 nan 8.190 nan 0.000 0.436 48 V N 2.268 122.177 119.914 -0.008 0.000 2.483 48 V HA 0.739 4.859 4.120 0.000 0.000 0.297 48 V C -0.876 175.202 176.094 -0.027 0.000 1.027 48 V CA -0.590 61.710 62.300 -0.000 0.000 0.855 48 V CB 1.370 33.212 31.823 0.032 0.000 0.995 48 V HN 0.581 nan 8.190 nan 0.000 0.424 49 I N 4.032 124.582 120.570 -0.033 0.000 2.460 49 I HA 0.818 4.989 4.170 0.000 0.000 0.298 49 I C 0.344 176.415 176.117 -0.077 0.000 0.989 49 I CA 0.279 61.539 61.300 -0.066 0.000 1.173 49 I CB 1.944 39.904 38.000 -0.067 0.000 1.338 49 I HN 0.950 nan 8.210 nan 0.000 0.456 50 S N 4.419 120.056 115.700 -0.106 0.000 2.541 50 S HA 0.516 4.986 4.470 0.000 0.000 0.271 50 S C -1.103 173.411 174.600 -0.144 0.000 1.133 50 S CA -0.765 57.375 58.200 -0.100 0.000 0.876 50 S CB 1.121 64.286 63.200 -0.058 0.000 1.105 50 S HN 0.552 nan 8.310 nan 0.000 0.470 51 Q N 1.972 121.691 119.800 -0.134 0.000 2.354 51 Q HA 0.346 4.686 4.340 0.000 0.000 0.244 51 Q C -0.632 175.317 176.000 -0.085 0.000 0.969 51 Q CA -0.070 55.654 55.803 -0.132 0.000 0.885 51 Q CB 0.866 29.576 28.738 -0.048 0.000 1.241 51 Q HN 0.494 nan 8.270 nan 0.000 0.461 52 K N 1.878 122.245 120.400 -0.056 0.000 2.463 52 K HA 0.303 4.623 4.320 0.000 0.000 0.255 52 K C -1.353 175.258 176.600 0.019 0.000 0.942 52 K CA -0.464 55.819 56.287 -0.006 0.000 0.814 52 K CB 0.852 33.348 32.500 -0.007 0.000 1.122 52 K HN 0.348 nan 8.250 nan 0.000 0.425 53 K N 3.600 124.019 120.400 0.032 0.000 2.575 53 K HA 0.269 4.589 4.320 0.000 0.000 0.236 53 K C -1.188 175.441 176.600 0.048 0.000 0.976 53 K CA -0.701 55.609 56.287 0.038 0.000 0.985 53 K CB 1.942 34.457 32.500 0.026 0.000 1.198 53 K HN 0.219 nan 8.250 nan 0.000 0.464 54 V N 4.869 124.809 119.914 0.042 0.000 2.239 54 V HA 0.120 4.240 4.120 0.000 0.000 0.267 54 V C -0.900 175.213 176.094 0.031 0.000 1.056 54 V CA -1.092 61.231 62.300 0.039 0.000 0.830 54 V CB 0.476 32.319 31.823 0.033 0.000 1.090 54 V HN 0.704 nan 8.190 nan 0.000 0.459 55 P HA -0.051 nan 4.420 nan 0.000 0.215 55 P C 0.428 177.741 177.300 0.020 0.000 1.157 55 P CA 0.597 63.712 63.100 0.024 0.000 0.859 55 P CB 0.404 32.118 31.700 0.024 0.000 0.786 56 D N 0.591 121.004 120.400 0.021 0.000 2.455 56 D HA -0.007 4.633 4.640 0.000 0.000 0.241 56 D C 1.030 177.339 176.300 0.015 0.000 1.138 56 D CA 0.234 54.244 54.000 0.017 0.000 0.877 56 D CB 1.020 41.830 40.800 0.017 0.000 1.187 56 D HN 0.072 nan 8.370 nan 0.000 0.451 57 K N 2.892 123.299 120.400 0.012 0.000 2.365 57 K HA 0.063 4.383 4.320 0.000 0.000 0.197 57 K C 1.662 178.268 176.600 0.009 0.000 1.042 57 K CA 0.289 56.583 56.287 0.011 0.000 0.987 57 K CB 0.428 32.933 32.500 0.009 0.000 0.779 57 K HN 0.420 nan 8.250 nan 0.000 0.484 58 L N 1.078 122.307 121.223 0.009 0.000 2.492 58 L HA 0.071 4.412 4.340 0.000 0.000 0.223 58 L C 0.920 177.794 176.870 0.007 0.000 1.132 58 L CA 0.084 54.928 54.840 0.007 0.000 0.850 58 L CB -0.112 41.951 42.059 0.007 0.000 0.966 58 L HN 0.116 nan 8.230 nan 0.000 0.454 59 L N 0.611 121.839 121.223 0.009 0.000 2.439 59 L HA 0.051 4.392 4.340 0.000 0.000 0.269 59 L C 0.194 177.068 176.870 0.005 0.000 1.179 59 L CA -0.140 54.705 54.840 0.008 0.000 0.828 59 L CB 0.567 42.634 42.059 0.012 0.000 1.106 59 L HN -0.037 nan 8.230 nan 0.000 0.467 60 D N 4.237 124.638 120.400 0.002 0.000 2.411 60 D HA 0.178 4.819 4.640 0.000 0.000 0.225 60 D C -1.666 174.632 176.300 -0.003 0.000 1.156 60 D CA -2.137 51.863 54.000 -0.001 0.000 0.874 60 D CB 1.441 42.239 40.800 -0.004 0.000 1.034 60 D HN 0.148 nan 8.370 nan 0.000 0.502 61 P HA -0.215 nan 4.420 nan 0.000 0.218 61 P C 1.285 178.580 177.300 -0.009 0.000 1.154 61 P CA 1.881 64.982 63.100 0.001 0.000 0.872 61 P CB -0.011 31.692 31.700 0.004 0.000 0.790 62 T N -4.141 110.406 114.554 -0.012 0.000 2.881 62 T HA -0.148 4.202 4.350 0.000 0.000 0.270 62 T C 1.640 176.321 174.700 -0.032 0.000 1.068 62 T CA 1.837 63.925 62.100 -0.019 0.000 1.131 62 T CB -1.665 67.195 68.868 -0.014 0.000 0.871 62 T HN 0.263 nan 8.240 nan 0.000 0.479 63 T N -0.516 114.019 114.554 -0.031 0.000 3.100 63 T HA 0.275 4.625 4.350 0.000 0.000 0.253 63 T C 0.533 175.191 174.700 -0.069 0.000 1.118 63 T CA -0.378 61.696 62.100 -0.044 0.000 1.058 63 T CB -0.478 68.372 68.868 -0.030 0.000 0.953 63 T HN 0.242 nan 8.240 nan 0.000 0.515 64 V N 1.996 121.874 119.914 -0.060 0.000 2.432 64 V HA 0.686 4.806 4.120 0.000 0.000 0.275 64 V C 0.070 176.101 176.094 -0.104 0.000 1.043 64 V CA -0.331 61.925 62.300 -0.075 0.000 0.925 64 V CB 0.798 32.617 31.823 -0.005 0.000 0.985 64 V HN 0.546 nan 8.190 nan 0.000 0.466 65 S N 3.565 119.128 115.700 -0.229 0.000 2.580 65 S HA 0.533 5.003 4.470 0.000 0.000 0.281 65 S C -1.220 173.078 174.600 -0.503 0.000 1.129 65 S CA -0.461 57.591 58.200 -0.246 0.000 0.862 65 S CB 1.039 64.069 63.200 -0.284 0.000 1.090 65 S HN 0.506 nan 8.310 nan 0.000 0.451 66 Y N 2.573 122.723 120.300 -0.252 0.000 2.706 66 Y HA 0.536 5.086 4.550 0.000 0.000 0.255 66 Y C 0.174 175.934 175.900 -0.233 0.000 1.163 66 Y CA -0.277 57.722 58.100 -0.169 0.000 1.174 66 Y CB 0.614 39.068 38.460 -0.010 0.000 1.200 66 Y HN 0.454 nan 8.280 nan 0.000 0.544 67 I N 0.706 121.048 120.570 -0.380 0.000 2.441 67 I HA 0.365 4.535 4.170 0.000 0.000 0.295 67 I C -1.057 174.739 176.117 -0.535 0.000 0.994 67 I CA -0.649 60.520 61.300 -0.218 0.000 1.144 67 I CB 1.600 39.567 38.000 -0.055 0.000 1.314 67 I HN -0.112 nan 8.210 nan 0.000 0.445 68 F N 3.585 123.567 119.950 0.054 0.000 2.576 68 F HA 0.402 4.930 4.527 0.000 0.000 0.313 68 F C -0.282 175.547 175.800 0.048 0.000 1.078 68 F CA -0.741 57.286 58.000 0.044 0.000 0.921 68 F CB 1.639 40.637 39.000 -0.005 0.000 1.232 68 F HN 0.265 nan 8.300 nan 0.000 0.459 69 C N 4.195 123.660 119.300 0.276 0.000 2.223 69 C HA 0.344 4.804 4.460 0.000 0.000 0.324 69 C C 1.661 176.723 174.990 0.121 0.000 1.196 69 C CA -0.601 58.541 59.018 0.207 0.000 1.628 69 C CB -0.791 27.123 27.740 0.291 0.000 2.229 69 C HN 0.650 nan 8.230 nan 0.000 0.486 70 I N 2.292 122.879 120.570 0.028 0.000 2.500 70 I HA 0.002 4.172 4.170 0.000 0.000 0.252 70 I C 1.467 177.596 176.117 0.020 0.000 1.142 70 I CA 1.287 62.603 61.300 0.028 0.000 1.451 70 I CB -0.884 37.122 38.000 0.010 0.000 1.093 70 I HN 0.789 nan 8.210 nan 0.000 0.430 71 S N -0.951 114.761 115.700 0.020 0.000 2.643 71 S HA 0.400 4.870 4.470 0.000 0.000 0.270 71 S C 0.578 175.227 174.600 0.082 0.000 1.166 71 S CA -0.730 57.493 58.200 0.040 0.000 0.815 71 S CB 2.102 65.308 63.200 0.009 0.000 1.139 71 S HN -0.018 nan 8.310 nan 0.000 0.472 72 R N 0.746 121.300 120.500 0.090 0.000 2.133 72 R HA -0.091 4.249 4.340 0.000 0.000 0.247 72 R C 1.987 178.378 176.300 0.151 0.000 1.151 72 R CA 3.076 59.247 56.100 0.119 0.000 0.971 72 R CB -1.181 29.174 30.300 0.092 0.000 0.866 72 R HN 0.908 nan 8.270 nan 0.000 0.447 73 T N -3.329 111.290 114.554 0.108 0.000 3.023 73 T HA 0.320 4.670 4.350 0.000 0.000 0.249 73 T C 0.900 175.635 174.700 0.059 0.000 1.050 73 T CA -0.118 62.049 62.100 0.111 0.000 1.088 73 T CB 0.162 69.074 68.868 0.074 0.000 0.946 73 T HN 0.048 nan 8.240 nan 0.000 0.480 74 I N 2.125 122.673 120.570 -0.037 0.000 2.353 74 I HA 0.612 4.782 4.170 0.000 0.000 0.293 74 I C 0.553 176.398 176.117 -0.454 0.000 0.992 74 I CA -0.941 60.260 61.300 -0.165 0.000 1.268 74 I CB 1.552 39.483 38.000 -0.116 0.000 1.387 74 I HN 0.292 nan 8.210 nan 0.000 0.478 75 G N 6.394 114.651 108.800 -0.905 0.000 2.453 75 G HA2 0.736 4.696 3.960 0.000 0.000 0.323 75 G HA3 0.736 4.696 3.960 0.000 0.000 0.323 75 G C -1.179 173.385 174.900 -0.559 0.000 1.198 75 G CA -0.612 43.512 45.100 -1.626 0.000 0.959 75 G HN 0.525 nan 8.290 nan 0.000 0.482 76 M N 2.337 121.773 119.600 -0.273 0.000 2.271 76 M HA 0.539 5.019 4.480 0.000 0.000 0.285 76 M C -1.843 174.469 176.300 0.019 0.000 1.059 76 M CA -0.840 54.369 55.300 -0.152 0.000 0.940 76 M CB 2.191 34.703 32.600 -0.147 0.000 1.636 76 M HN 0.467 nan 8.290 nan 0.000 0.460 77 V N 6.044 125.926 119.914 -0.054 0.000 2.459 77 V HA 0.710 4.830 4.120 0.000 0.000 0.295 77 V C -1.245 174.859 176.094 0.017 0.000 1.029 77 V CA -0.331 61.999 62.300 0.051 0.000 0.874 77 V CB 2.025 33.858 31.823 0.016 0.000 0.985 77 V HN 0.717 nan 8.190 nan 0.000 0.438 78 V N 5.952 125.966 119.914 0.166 0.000 2.459 78 V HA 0.507 4.628 4.120 0.000 0.000 0.295 78 V C -0.300 175.872 176.094 0.130 0.000 1.029 78 V CA -0.758 61.618 62.300 0.128 0.000 0.874 78 V CB 1.953 33.903 31.823 0.212 0.000 0.985 78 V HN 0.950 nan 8.190 nan 0.000 0.438 79 N N 3.024 121.745 118.700 0.035 0.000 2.469 79 N HA 0.759 5.499 4.740 0.000 0.000 0.253 79 N C 0.100 175.621 175.510 0.019 0.000 0.970 79 N CA 0.364 53.409 53.050 -0.009 0.000 0.940 79 N CB 1.660 40.133 38.487 -0.024 0.000 1.128 79 N HN 1.138 nan 8.380 nan 0.000 0.503 80 G N 1.927 110.747 108.800 0.033 0.000 2.356 80 G HA2 0.081 4.041 3.960 0.000 0.000 0.300 80 G HA3 0.081 4.041 3.960 0.000 0.000 0.300 80 G C -3.209 171.782 174.900 0.153 0.000 1.331 80 G CA -0.989 44.150 45.100 0.065 0.000 0.905 80 G HN 0.221 nan 8.290 nan 0.000 0.587 81 P HA 0.243 nan 4.420 nan 0.000 0.268 81 P C 0.976 178.400 177.300 0.206 0.000 1.208 81 P CA -0.361 62.835 63.100 0.161 0.000 0.777 81 P CB 0.784 32.535 31.700 0.084 0.000 0.875 82 I N 4.955 125.642 120.570 0.194 0.000 2.286 82 I HA -0.046 4.124 4.170 0.000 0.000 0.245 82 I C -0.926 175.211 176.117 0.034 0.000 1.104 82 I CA 0.969 62.315 61.300 0.075 0.000 1.397 82 I CB -1.273 36.680 38.000 -0.078 0.000 1.072 82 I HN 0.401 nan 8.210 nan 0.000 0.417 83 P HA -0.165 nan 4.420 nan 0.000 0.216 83 P C 0.831 178.122 177.300 -0.016 0.000 1.150 83 P CA 1.645 64.745 63.100 -0.001 0.000 0.837 83 P CB -0.069 31.630 31.700 -0.001 0.000 0.786 84 D N -0.286 120.112 120.400 -0.004 0.000 2.234 84 D HA 0.008 4.648 4.640 0.000 0.000 0.205 84 D C 2.184 178.460 176.300 -0.041 0.000 0.962 84 D CA 1.092 55.077 54.000 -0.025 0.000 0.855 84 D CB -0.648 40.145 40.800 -0.012 0.000 0.951 84 D HN 0.073 nan 8.370 nan 0.000 0.500 85 A N 0.601 123.414 122.820 -0.011 0.000 1.933 85 A HA -0.163 4.157 4.320 0.000 0.000 0.218 85 A C 2.137 179.569 177.584 -0.253 0.000 1.175 85 A CA 1.178 53.186 52.037 -0.048 0.000 0.628 85 A CB -0.283 18.797 19.000 0.134 0.000 0.814 85 A HN 0.114 nan 8.150 nan 0.000 0.444 86 R N -0.719 119.685 120.500 -0.161 0.000 2.093 86 R HA -0.067 4.273 4.340 0.000 0.000 0.224 86 R C 2.194 178.385 176.300 -0.182 0.000 1.101 86 R CA 1.258 57.234 56.100 -0.208 0.000 0.979 86 R CB -0.434 29.839 30.300 -0.046 0.000 0.877 86 R HN 0.820 nan 8.270 nan 0.000 0.441 87 N N 0.848 119.477 118.700 -0.119 0.000 2.069 87 N HA -0.201 4.539 4.740 0.000 0.000 0.191 87 N C 1.803 177.250 175.510 -0.104 0.000 1.031 87 N CA 1.405 54.399 53.050 -0.093 0.000 0.852 87 N CB -0.042 38.399 38.487 -0.077 0.000 1.018 87 N HN 0.192 nan 8.380 nan 0.000 0.423 88 A N 0.640 123.385 122.820 -0.125 0.000 1.877 88 A HA 0.024 4.345 4.320 0.000 0.000 0.216 88 A C 2.439 179.927 177.584 -0.160 0.000 1.186 88 A CA 1.724 53.699 52.037 -0.104 0.000 0.620 88 A CB -1.345 17.596 19.000 -0.099 0.000 0.822 88 A HN 0.543 nan 8.150 nan 0.000 0.443 89 A N -0.266 122.343 122.820 -0.351 0.000 1.851 89 A HA -0.116 4.204 4.320 0.000 0.000 0.216 89 A C 2.147 179.615 177.584 -0.194 0.000 1.195 89 A CA 1.930 53.709 52.037 -0.429 0.000 0.622 89 A CB -0.930 17.490 19.000 -0.966 0.000 0.831 89 A HN 0.769 nan 8.150 nan 0.000 0.444 90 L N -0.285 120.841 121.223 -0.161 0.000 1.997 90 L HA -0.231 4.109 4.340 0.000 0.000 0.216 90 L C 2.450 179.286 176.870 -0.056 0.000 1.074 90 L CA 2.815 57.608 54.840 -0.079 0.000 0.763 90 L CB -0.746 41.275 42.059 -0.064 0.000 0.890 90 L HN 0.449 nan 8.230 nan 0.000 0.434 91 R N -0.008 120.460 120.500 -0.055 0.000 2.091 91 R HA -0.103 4.238 4.340 0.000 0.000 0.238 91 R C 2.114 178.391 176.300 -0.038 0.000 1.136 91 R CA 1.833 57.913 56.100 -0.033 0.000 0.959 91 R CB -1.045 29.246 30.300 -0.014 0.000 0.856 91 R HN 0.534 nan 8.270 nan 0.000 0.437 92 A N 0.503 123.299 122.820 -0.040 0.000 1.898 92 A HA -0.138 4.182 4.320 0.000 0.000 0.216 92 A C 2.009 179.560 177.584 -0.055 0.000 1.181 92 A CA 1.673 53.679 52.037 -0.051 0.000 0.620 92 A CB -0.392 18.622 19.000 0.024 0.000 0.819 92 A HN 0.398 nan 8.150 nan 0.000 0.442 93 K N -0.180 120.200 120.400 -0.034 0.000 2.009 93 K HA -0.110 4.210 4.320 0.000 0.000 0.210 93 K C 2.378 178.967 176.600 -0.019 0.000 1.049 93 K CA 1.278 57.553 56.287 -0.019 0.000 0.929 93 K CB -0.406 32.090 32.500 -0.005 0.000 0.714 93 K HN 0.427 nan 8.250 nan 0.000 0.440 94 A N 1.917 124.724 122.820 -0.022 0.000 1.865 94 A HA -0.229 4.091 4.320 0.000 0.000 0.217 94 A C 1.989 179.566 177.584 -0.011 0.000 1.191 94 A CA 1.690 53.715 52.037 -0.019 0.000 0.623 94 A CB -0.482 18.505 19.000 -0.022 0.000 0.826 94 A HN 0.226 nan 8.150 nan 0.000 0.444 95 E N -0.166 120.020 120.200 -0.023 0.000 2.171 95 E HA -0.196 4.154 4.350 0.000 0.000 0.197 95 E C 2.229 178.831 176.600 0.003 0.000 0.997 95 E CA 1.249 57.639 56.400 -0.016 0.000 0.810 95 E CB -0.500 29.160 29.700 -0.068 0.000 0.738 95 E HN 0.627 nan 8.360 nan 0.000 0.467 96 A N 1.185 123.988 122.820 -0.029 0.000 1.897 96 A HA 0.061 4.381 4.320 0.000 0.000 0.215 96 A C 2.408 180.027 177.584 0.058 0.000 1.181 96 A CA 1.601 53.623 52.037 -0.026 0.000 0.620 96 A CB -0.420 18.545 19.000 -0.059 0.000 0.821 96 A HN 0.263 nan 8.150 nan 0.000 0.443 97 A N -0.316 122.531 122.820 0.044 0.000 1.898 97 A HA -0.159 4.161 4.320 0.000 0.000 0.216 97 A C 2.045 179.681 177.584 0.087 0.000 1.181 97 A CA 1.713 53.784 52.037 0.057 0.000 0.620 97 A CB -0.554 18.456 19.000 0.018 0.000 0.819 97 A HN 0.632 nan 8.150 nan 0.000 0.442 98 E N -1.231 119.010 120.200 0.069 0.000 2.077 98 E HA -0.219 4.131 4.350 0.000 0.000 0.193 98 E C 1.790 178.474 176.600 0.139 0.000 0.989 98 E CA 1.357 57.802 56.400 0.075 0.000 0.800 98 E CB -0.263 29.462 29.700 0.042 0.000 0.746 98 E HN 0.580 nan 8.360 nan 0.000 0.452 99 F N 1.653 121.619 119.950 0.026 0.000 2.095 99 F HA -0.239 4.288 4.527 0.000 0.000 0.298 99 F C 2.534 178.353 175.800 0.031 0.000 1.104 99 F CA 2.051 60.094 58.000 0.072 0.000 1.232 99 F CB -0.240 38.747 39.000 -0.021 0.000 0.987 99 F HN -0.043 nan 8.300 nan 0.000 0.475 100 R N -0.175 120.475 120.500 0.250 0.000 2.080 100 R HA -0.277 4.063 4.340 0.000 0.000 0.236 100 R C 2.222 178.534 176.300 0.021 0.000 1.137 100 R CA 2.373 58.551 56.100 0.130 0.000 0.943 100 R CB -1.802 28.585 30.300 0.145 0.000 0.846 100 R HN 0.501 nan 8.270 nan 0.000 0.431 101 Y N 1.015 121.272 120.300 -0.071 0.000 2.114 101 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 101 Y C 1.775 177.545 175.900 -0.216 0.000 1.165 101 Y CA 2.423 60.457 58.100 -0.111 0.000 1.148 101 Y CB -0.093 38.312 38.460 -0.092 0.000 0.972 101 Y HN 0.102 nan 8.280 nan 0.000 0.504 102 K N -1.529 118.696 120.400 -0.291 0.000 2.103 102 K HA -0.124 4.197 4.320 0.000 0.000 0.204 102 K C 1.239 177.297 176.600 -0.903 0.000 1.052 102 K CA 1.564 57.448 56.287 -0.671 0.000 0.945 102 K CB -0.181 31.815 32.500 -0.840 0.000 0.722 102 K HN 0.373 nan 8.250 nan 0.000 0.443 103 Y N -0.804 119.216 120.300 -0.466 0.000 2.444 103 Y HA 0.237 4.787 4.550 0.000 0.000 0.249 103 Y C 1.196 176.978 175.900 -0.196 0.000 1.134 103 Y CA 0.060 57.889 58.100 -0.453 0.000 1.261 103 Y CB 0.925 38.820 38.460 -0.942 0.000 1.143 103 Y HN 0.159 nan 8.280 nan 0.000 0.523 104 G N 0.512 109.263 108.800 -0.082 0.000 2.176 104 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 104 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 104 G C -0.364 174.678 174.900 0.237 0.000 1.024 104 G CA 0.564 45.693 45.100 0.049 0.000 0.755 104 G HN 0.584 nan 8.290 nan 0.000 0.507 105 Y N -2.716 117.647 120.300 0.104 0.000 2.604 105 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 105 Y C -0.725 175.335 175.900 0.267 0.000 1.158 105 Y CA -1.855 56.336 58.100 0.152 0.000 1.056 105 Y CB 0.495 39.036 38.460 0.135 0.000 1.330 105 Y HN -0.002 nan 8.280 nan 0.000 0.457 106 D N 3.656 124.252 120.400 0.327 0.000 2.450 106 D HA 0.054 4.694 4.640 0.000 0.000 0.247 106 D C 0.012 176.364 176.300 0.087 0.000 1.162 106 D CA 0.452 54.564 54.000 0.187 0.000 0.879 106 D CB 0.983 41.864 40.800 0.136 0.000 1.163 106 D HN 0.839 nan 8.370 nan 0.000 0.472 107 M N 3.897 123.395 119.600 -0.169 0.000 2.284 107 M HA 0.089 4.569 4.480 0.000 0.000 0.351 107 M C -2.344 173.675 176.300 -0.469 0.000 1.443 107 M CA -0.594 54.198 55.300 -0.846 0.000 1.031 107 M CB 0.557 32.552 32.600 -1.008 0.000 1.893 107 M HN -0.011 nan 8.290 nan 0.000 0.456 108 P HA 0.066 nan 4.420 nan 0.000 0.276 108 P C 0.328 177.418 177.300 -0.350 0.000 1.230 108 P CA -0.436 62.510 63.100 -0.256 0.000 0.776 108 P CB 0.797 32.394 31.700 -0.173 0.000 0.888 109 C N 3.678 122.823 119.300 -0.259 0.000 2.369 109 C HA -0.242 4.218 4.460 0.000 0.000 0.273 109 C C 2.262 176.974 174.990 -0.464 0.000 1.172 109 C CA 2.290 61.143 59.018 -0.274 0.000 1.791 109 C CB -1.477 26.216 27.740 -0.080 0.000 2.086 109 C HN 0.718 nan 8.230 nan 0.000 0.459 110 D N 0.363 120.369 120.400 -0.656 0.000 2.144 110 D HA -0.112 4.528 4.640 0.000 0.000 0.199 110 D C 2.122 178.072 176.300 -0.584 0.000 0.984 110 D CA 1.802 55.217 54.000 -0.976 0.000 0.834 110 D CB -0.900 39.201 40.800 -1.165 0.000 0.955 110 D HN 0.467 nan 8.370 nan 0.000 0.465 111 V N 1.024 120.645 119.914 -0.488 0.000 2.358 111 V HA -0.201 3.920 4.120 0.000 0.000 0.246 111 V C 2.624 178.402 176.094 -0.526 0.000 1.047 111 V CA 1.243 63.275 62.300 -0.446 0.000 1.035 111 V CB -0.692 30.859 31.823 -0.454 0.000 0.658 111 V HN 0.150 nan 8.190 nan 0.000 0.452 112 L N 1.239 122.100 121.223 -0.604 0.000 2.042 112 L HA -0.110 4.230 4.340 0.000 0.000 0.210 112 L C 2.401 178.798 176.870 -0.789 0.000 1.076 112 L CA 2.394 56.834 54.840 -0.667 0.000 0.749 112 L CB -1.121 40.501 42.059 -0.730 0.000 0.893 112 L HN 0.211 nan 8.230 nan 0.000 0.432 113 A N -0.185 122.146 122.820 -0.815 0.000 1.845 113 A HA -0.282 4.039 4.320 0.000 0.000 0.215 113 A C 2.463 179.597 177.584 -0.750 0.000 1.195 113 A CA 2.054 53.693 52.037 -0.665 0.000 0.616 113 A CB -0.792 18.074 19.000 -0.223 0.000 0.832 113 A HN 0.535 nan 8.150 nan 0.000 0.443 114 K N -0.665 119.156 120.400 -0.964 0.000 2.089 114 K HA -0.287 4.033 4.320 0.000 0.000 0.210 114 K C 2.251 178.544 176.600 -0.513 0.000 1.048 114 K CA 2.051 57.763 56.287 -0.960 0.000 0.926 114 K CB -0.160 32.003 32.500 -0.563 0.000 0.714 114 K HN 0.296 nan 8.250 nan 0.000 0.448 115 R N 0.401 120.655 120.500 -0.410 0.000 2.075 115 R HA -0.026 4.314 4.340 0.000 0.000 0.232 115 R C 2.113 178.263 176.300 -0.249 0.000 1.126 115 R CA 1.746 57.681 56.100 -0.275 0.000 0.963 115 R CB -0.306 29.850 30.300 -0.240 0.000 0.858 115 R HN 0.247 nan 8.270 nan 0.000 0.435 116 M N -0.068 119.363 119.600 -0.281 0.000 2.175 116 M HA 0.081 4.561 4.480 0.000 0.000 0.264 116 M C 2.197 178.406 176.300 -0.153 0.000 1.063 116 M CA 1.627 56.826 55.300 -0.168 0.000 1.119 116 M CB -1.148 31.408 32.600 -0.074 0.000 1.377 116 M HN 0.319 nan 8.290 nan 0.000 0.415 117 A N 0.840 123.537 122.820 -0.204 0.000 1.877 117 A HA -0.179 4.141 4.320 0.000 0.000 0.216 117 A C 2.022 179.521 177.584 -0.142 0.000 1.186 117 A CA 1.985 53.941 52.037 -0.136 0.000 0.620 117 A CB -1.159 17.735 19.000 -0.178 0.000 0.822 117 A HN 0.612 nan 8.150 nan 0.000 0.443 118 N N -0.689 117.905 118.700 -0.176 0.000 2.223 118 N HA -0.138 4.602 4.740 0.000 0.000 0.185 118 N C 1.510 176.893 175.510 -0.211 0.000 1.016 118 N CA 1.016 53.977 53.050 -0.147 0.000 0.863 118 N CB -0.167 38.242 38.487 -0.130 0.000 0.983 118 N HN 0.290 nan 8.380 nan 0.000 0.429 119 L N 0.720 121.791 121.223 -0.252 0.000 2.056 119 L HA -0.072 4.268 4.340 0.000 0.000 0.207 119 L C 2.240 178.644 176.870 -0.777 0.000 1.078 119 L CA 1.498 56.107 54.840 -0.385 0.000 0.749 119 L CB -0.581 41.334 42.059 -0.240 0.000 0.901 119 L HN 0.020 nan 8.230 nan 0.000 0.433 120 S N -1.207 114.185 115.700 -0.512 0.000 2.368 120 S HA -0.213 4.257 4.470 0.000 0.000 0.224 120 S C 1.838 176.210 174.600 -0.381 0.000 1.029 120 S CA 0.891 58.803 58.200 -0.480 0.000 0.988 120 S CB -0.290 62.827 63.200 -0.139 0.000 0.838 120 S HN 0.475 nan 8.310 nan 0.000 0.462 121 Q N 1.263 120.925 119.800 -0.231 0.000 2.133 121 Q HA -0.171 4.170 4.340 0.000 0.000 0.208 121 Q C 2.001 177.909 176.000 -0.154 0.000 0.991 121 Q CA 1.554 57.284 55.803 -0.123 0.000 0.867 121 Q CB -0.522 28.175 28.738 -0.069 0.000 0.911 121 Q HN 0.578 nan 8.270 nan 0.000 0.417 122 I N 0.139 120.551 120.570 -0.263 0.000 2.208 122 I HA -0.305 3.865 4.170 0.000 0.000 0.245 122 I C 1.924 178.007 176.117 -0.057 0.000 1.097 122 I CA 1.206 62.402 61.300 -0.173 0.000 1.363 122 I CB -0.545 37.340 38.000 -0.191 0.000 1.051 122 I HN 0.171 nan 8.210 nan 0.000 0.413 123 Y N 0.352 120.609 120.300 -0.070 0.000 2.483 123 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 123 Y C 2.769 178.623 175.900 -0.077 0.000 1.143 123 Y CA 0.715 58.755 58.100 -0.099 0.000 1.289 123 Y CB -1.905 36.493 38.460 -0.103 0.000 0.983 123 Y HN 0.120 nan 8.280 nan 0.000 0.556 124 T N -0.752 113.827 114.554 0.043 0.000 2.985 124 T HA -0.139 4.212 4.350 0.000 0.000 0.266 124 T C 1.840 176.511 174.700 -0.049 0.000 1.076 124 T CA 1.342 63.440 62.100 -0.004 0.000 1.135 124 T CB 0.034 68.895 68.868 -0.010 0.000 0.890 124 T HN 0.420 nan 8.240 nan 0.000 0.480 125 Q N -0.316 119.463 119.800 -0.035 0.000 2.402 125 Q HA 0.187 4.527 4.340 0.000 0.000 0.231 125 Q C 0.321 176.315 176.000 -0.011 0.000 0.888 125 Q CA -0.002 55.771 55.803 -0.050 0.000 0.938 125 Q CB 0.614 29.334 28.738 -0.030 0.000 1.086 125 Q HN 0.230 nan 8.270 nan 0.000 0.543 126 R N -0.093 120.426 120.500 0.031 0.000 2.265 126 R HA 0.384 4.724 4.340 0.000 0.000 0.319 126 R C 0.466 176.809 176.300 0.071 0.000 1.006 126 R CA 0.266 56.416 56.100 0.083 0.000 0.880 126 R CB 1.393 31.777 30.300 0.141 0.000 1.077 126 R HN 0.155 nan 8.270 nan 0.000 0.454 127 A N 3.419 126.301 122.820 0.103 0.000 1.940 127 A HA -0.231 4.089 4.320 0.000 0.000 0.219 127 A C 1.737 179.391 177.584 0.117 0.000 1.176 127 A CA 1.380 53.471 52.037 0.090 0.000 0.631 127 A CB -0.578 18.473 19.000 0.085 0.000 0.814 127 A HN 0.914 nan 8.150 nan 0.000 0.446 128 Y N -2.847 117.452 120.300 -0.002 0.000 2.544 128 Y HA 0.408 4.958 4.550 0.000 0.000 0.286 128 Y C 0.598 176.480 175.900 -0.031 0.000 1.141 128 Y CA -0.272 57.819 58.100 -0.016 0.000 1.299 128 Y CB 0.048 38.498 38.460 -0.016 0.000 1.030 128 Y HN 0.054 nan 8.280 nan 0.000 0.543 129 M N 3.817 123.080 119.600 -0.562 0.000 2.113 129 M HA 0.271 4.751 4.480 0.000 0.000 0.352 129 M C -0.175 175.956 176.300 -0.281 0.000 1.170 129 M CA -0.573 54.384 55.300 -0.572 0.000 1.053 129 M CB 1.219 33.507 32.600 -0.519 0.000 1.601 129 M HN 0.413 nan 8.290 nan 0.000 0.459 130 R N 3.819 124.152 120.500 -0.279 0.000 2.500 130 R HA 0.675 5.015 4.340 0.000 0.000 0.275 130 R C -2.705 173.498 176.300 -0.162 0.000 1.051 130 R CA -1.291 54.717 56.100 -0.153 0.000 1.088 130 R CB -0.058 30.173 30.300 -0.116 0.000 1.063 130 R HN 0.250 nan 8.270 nan 0.000 0.511 131 P HA 0.073 nan 4.420 nan 0.000 0.273 131 P C -0.846 176.446 177.300 -0.013 0.000 1.250 131 P CA -0.378 62.760 63.100 0.062 0.000 0.793 131 P CB 0.522 32.259 31.700 0.062 0.000 1.011 132 L N 0.669 121.910 121.223 0.031 0.000 2.282 132 L HA 0.418 4.758 4.340 0.000 0.000 0.288 132 L C 1.247 178.101 176.870 -0.026 0.000 1.033 132 L CA -0.517 54.315 54.840 -0.015 0.000 0.807 132 L CB 1.040 43.105 42.059 0.010 0.000 1.209 132 L HN 0.479 nan 8.230 nan 0.000 0.423 133 G N 3.894 112.682 108.800 -0.020 0.000 3.008 133 G HA2 0.403 4.363 3.960 0.000 0.000 0.272 133 G HA3 0.403 4.363 3.960 0.000 0.000 0.272 133 G C -0.221 174.666 174.900 -0.021 0.000 0.764 133 G CA -0.006 45.083 45.100 -0.019 0.000 2.029 133 G HN 0.417 nan 8.290 nan 0.000 0.587 134 V N -0.977 118.903 119.914 -0.057 0.000 3.120 134 V HA 0.659 4.779 4.120 0.000 0.000 0.303 134 V C -0.754 175.296 176.094 -0.072 0.000 1.238 134 V CA -1.468 60.809 62.300 -0.038 0.000 1.008 134 V CB 1.896 33.710 31.823 -0.015 0.000 1.064 134 V HN 0.169 nan 8.190 nan 0.000 0.434 135 I N 3.415 123.958 120.570 -0.046 0.000 2.389 135 I HA 0.501 4.672 4.170 0.000 0.000 0.288 135 I C -0.790 175.288 176.117 -0.066 0.000 0.999 135 I CA -0.578 60.700 61.300 -0.037 0.000 1.129 135 I CB 1.842 39.847 38.000 0.008 0.000 1.288 135 I HN 0.493 nan 8.210 nan 0.000 0.444 136 L N 6.173 127.335 121.223 -0.101 0.000 2.272 136 L HA 0.475 4.816 4.340 0.000 0.000 0.289 136 L C -0.233 176.410 176.870 -0.378 0.000 1.032 136 L CA -0.404 54.249 54.840 -0.311 0.000 0.810 136 L CB 1.345 43.160 42.059 -0.406 0.000 1.205 136 L HN 0.511 nan 8.230 nan 0.000 0.422 137 T N 3.071 117.375 114.554 -0.416 0.000 2.756 137 T HA 0.536 4.886 4.350 0.000 0.000 0.290 137 T C -0.470 173.997 174.700 -0.388 0.000 0.985 137 T CA -0.248 61.696 62.100 -0.261 0.000 0.955 137 T CB 0.346 69.127 68.868 -0.145 0.000 0.930 137 T HN 0.103 nan 8.240 nan 0.000 0.451 138 F N 2.734 122.718 119.950 0.057 0.000 2.443 138 F HA 0.643 5.170 4.527 0.000 0.000 0.335 138 F C 0.399 176.223 175.800 0.041 0.000 1.104 138 F CA -0.962 57.043 58.000 0.009 0.000 1.013 138 F CB 1.544 40.546 39.000 0.004 0.000 1.136 138 F HN 0.331 nan 8.300 nan 0.000 0.470 139 V N 0.064 120.048 119.914 0.117 0.000 2.962 139 V HA 0.976 5.096 4.120 0.000 0.000 0.313 139 V C -0.629 175.493 176.094 0.047 0.000 1.099 139 V CA -0.705 61.654 62.300 0.098 0.000 0.971 139 V CB 1.380 33.250 31.823 0.079 0.000 1.028 139 V HN 0.932 nan 8.190 nan 0.000 0.430 140 S N 1.281 117.041 115.700 0.099 0.000 2.669 140 S HA 0.642 5.113 4.470 0.000 0.000 0.266 140 S C -1.299 173.363 174.600 0.104 0.000 1.149 140 S CA -0.209 58.045 58.200 0.090 0.000 0.842 140 S CB 1.491 64.718 63.200 0.045 0.000 1.160 140 S HN 1.635 nan 8.310 nan 0.000 0.487 141 V N 1.905 121.876 119.914 0.095 0.000 2.271 141 V HA 0.375 4.495 4.120 0.000 0.000 0.259 141 V C -0.130 176.007 176.094 0.072 0.000 1.030 141 V CA -0.380 61.972 62.300 0.088 0.000 0.957 141 V CB -0.300 31.578 31.823 0.092 0.000 1.186 141 V HN 0.955 nan 8.190 nan 0.000 0.471 142 D N 2.311 122.750 120.400 0.065 0.000 2.629 142 D HA -0.129 4.511 4.640 0.000 0.000 0.228 142 D C 1.476 177.802 176.300 0.044 0.000 1.127 142 D CA 0.558 54.584 54.000 0.044 0.000 0.855 142 D CB 0.848 41.669 40.800 0.035 0.000 1.180 142 D HN 0.787 nan 8.370 nan 0.000 0.484 143 E N 4.085 124.308 120.200 0.039 0.000 2.482 143 E HA -0.104 4.246 4.350 0.000 0.000 0.200 143 E C 1.547 178.158 176.600 0.018 0.000 1.147 143 E CA -0.019 56.401 56.400 0.033 0.000 0.912 143 E CB -0.437 29.283 29.700 0.033 0.000 0.938 143 E HN 0.621 nan 8.360 nan 0.000 0.519 144 L N 0.544 121.787 121.223 0.033 0.000 2.588 144 L HA -0.373 3.967 4.340 0.000 0.000 0.214 144 L C 1.363 178.272 176.870 0.064 0.000 1.093 144 L CA 1.470 56.342 54.840 0.053 0.000 0.813 144 L CB -1.762 40.345 42.059 0.078 0.000 0.880 144 L HN 0.676 nan 8.230 nan 0.000 0.446 145 G N -1.889 106.947 108.800 0.060 0.000 2.698 145 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 145 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 145 G C -2.664 172.283 174.900 0.079 0.000 1.345 145 G CA -0.662 44.475 45.100 0.062 0.000 0.871 145 G HN 0.060 nan 8.290 nan 0.000 0.540 146 P HA 0.379 nan 4.420 nan 0.000 0.264 146 P C -0.313 177.052 177.300 0.108 0.000 1.183 146 P CA 0.597 63.747 63.100 0.083 0.000 0.763 146 P CB 0.885 32.622 31.700 0.061 0.000 0.807 147 S N 2.463 118.249 115.700 0.143 0.000 2.541 147 S HA 0.654 5.124 4.470 0.000 0.000 0.280 147 S C -0.579 174.156 174.600 0.225 0.000 1.112 147 S CA -0.506 57.831 58.200 0.229 0.000 0.925 147 S CB 0.926 64.350 63.200 0.374 0.000 1.067 147 S HN 0.228 nan 8.310 nan 0.000 0.479 148 I N 2.811 123.473 120.570 0.153 0.000 2.468 148 I HA 0.427 4.597 4.170 0.000 0.000 0.285 148 I C -1.743 174.389 176.117 0.025 0.000 1.039 148 I CA -0.530 60.848 61.300 0.129 0.000 1.074 148 I CB 1.451 39.486 38.000 0.058 0.000 1.228 148 I HN 0.585 nan 8.210 nan 0.000 0.436 149 Y N 4.918 125.377 120.300 0.264 0.000 2.354 149 Y HA 0.471 5.021 4.550 0.000 0.000 0.330 149 Y C -0.261 175.865 175.900 0.377 0.000 1.011 149 Y CA -0.734 57.579 58.100 0.355 0.000 1.099 149 Y CB 2.336 40.990 38.460 0.324 0.000 1.179 149 Y HN 0.405 nan 8.280 nan 0.000 0.442 150 K N 2.128 122.828 120.400 0.500 0.000 2.324 150 K HA 0.687 5.008 4.320 0.000 0.000 0.253 150 K C -0.819 176.017 176.600 0.393 0.000 0.932 150 K CA -0.558 55.932 56.287 0.337 0.000 0.799 150 K CB 1.443 34.046 32.500 0.172 0.000 1.154 150 K HN 0.733 nan 8.250 nan 0.000 0.425 151 T N -0.129 114.599 114.554 0.291 0.000 2.908 151 T HA 0.575 4.926 4.350 0.000 0.000 0.290 151 T C -0.854 173.948 174.700 0.170 0.000 1.034 151 T CA -0.837 61.429 62.100 0.277 0.000 1.010 151 T CB 1.547 70.566 68.868 0.252 0.000 1.068 151 T HN 0.638 nan 8.240 nan 0.000 0.481 152 D N 0.286 120.783 120.400 0.162 0.000 2.566 152 D HA 0.509 5.149 4.640 0.000 0.000 0.254 152 D C -2.413 173.799 176.300 -0.146 0.000 1.090 152 D CA -2.262 51.722 54.000 -0.026 0.000 1.034 152 D CB 0.632 41.474 40.800 0.070 0.000 1.434 152 D HN 0.213 nan 8.370 nan 0.000 0.509 153 P HA -0.023 nan 4.420 nan 0.000 0.226 153 P C 0.809 178.043 177.300 -0.110 0.000 1.146 153 P CA 1.458 64.378 63.100 -0.300 0.000 0.773 153 P CB 0.062 31.481 31.700 -0.468 0.000 0.772 154 A N -0.875 121.942 122.820 -0.005 0.000 2.169 154 A HA 0.406 4.726 4.320 0.000 0.000 0.212 154 A C 1.599 179.273 177.584 0.150 0.000 1.153 154 A CA 0.845 52.996 52.037 0.189 0.000 0.756 154 A CB -1.048 18.183 19.000 0.385 0.000 0.813 154 A HN 0.236 nan 8.150 nan 0.000 0.471 155 G N -2.184 106.692 108.800 0.127 0.000 2.165 155 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 155 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 155 G C -0.195 174.840 174.900 0.224 0.000 1.035 155 G CA 0.254 45.416 45.100 0.103 0.000 0.744 155 G HN 0.943 nan 8.290 nan 0.000 0.501 156 Y N 0.289 120.688 120.300 0.165 0.000 2.487 156 Y HA 0.781 5.332 4.550 0.000 0.000 0.337 156 Y C -0.176 175.915 175.900 0.319 0.000 1.076 156 Y CA -1.242 56.987 58.100 0.216 0.000 1.115 156 Y CB 1.461 40.031 38.460 0.184 0.000 1.235 156 Y HN 0.919 nan 8.280 nan 0.000 0.468 157 Y N 2.933 122.784 120.300 -0.749 0.000 2.641 157 Y HA 0.706 5.256 4.550 0.000 0.000 0.333 157 Y C -2.367 173.174 175.900 -0.597 0.000 1.174 157 Y CA -1.403 56.458 58.100 -0.399 0.000 1.057 157 Y CB 0.775 39.196 38.460 -0.066 0.000 1.322 157 Y HN 0.756 nan 8.280 nan 0.000 0.457 158 V N 0.787 120.373 119.914 -0.547 0.000 3.300 158 V HA 0.837 4.957 4.120 0.000 0.000 0.289 158 V C -0.640 175.162 176.094 -0.487 0.000 1.533 158 V CA -0.170 61.730 62.300 -0.668 0.000 1.059 158 V CB 2.047 33.484 31.823 -0.643 0.000 1.161 158 V HN 1.588 nan 8.190 nan 0.000 0.462 159 G N 1.450 109.845 108.800 -0.675 0.000 2.412 159 G HA2 0.666 4.626 3.960 0.000 0.000 0.318 159 G HA3 0.666 4.626 3.960 0.000 0.000 0.318 159 G C -1.793 172.720 174.900 -0.644 0.000 1.146 159 G CA -0.204 44.315 45.100 -0.969 0.000 0.882 159 G HN 0.629 nan 8.290 nan 0.000 0.501 160 Y N -0.725 119.362 120.300 -0.355 0.000 2.602 160 Y HA 0.400 4.950 4.550 0.000 0.000 0.342 160 Y C 1.311 177.136 175.900 -0.126 0.000 1.029 160 Y CA -1.075 56.923 58.100 -0.170 0.000 1.080 160 Y CB 2.502 40.901 38.460 -0.101 0.000 1.284 160 Y HN 0.491 nan 8.280 nan 0.000 0.485 161 K N 1.066 121.528 120.400 0.104 0.000 2.186 161 K HA 0.475 4.795 4.320 0.000 0.000 0.202 161 K C 0.008 176.633 176.600 0.042 0.000 1.052 161 K CA 1.004 57.318 56.287 0.045 0.000 0.965 161 K CB 0.346 32.869 32.500 0.038 0.000 0.746 161 K HN 0.612 nan 8.250 nan 0.000 0.457 162 A N 0.048 122.914 122.820 0.076 0.000 2.544 162 A HA 0.560 4.880 4.320 0.000 0.000 0.291 162 A C -1.172 176.396 177.584 -0.025 0.000 1.055 162 A CA -0.563 51.484 52.037 0.016 0.000 0.651 162 A CB 1.792 20.794 19.000 0.003 0.000 1.296 162 A HN -0.074 nan 8.150 nan 0.000 0.431 163 T N -1.298 113.182 114.554 -0.123 0.000 2.775 163 T HA 0.764 5.115 4.350 0.000 0.000 0.320 163 T C -1.484 173.116 174.700 -0.167 0.000 1.597 163 T CA 0.468 62.413 62.100 -0.257 0.000 1.022 163 T CB 1.342 69.738 68.868 -0.786 0.000 1.485 163 T HN 2.418 nan 8.240 nan 0.000 0.494 164 A N 1.560 124.296 122.820 -0.141 0.000 2.498 164 A HA 0.921 5.241 4.320 0.000 0.000 0.298 164 A C -0.733 176.810 177.584 -0.069 0.000 1.075 164 A CA -0.587 51.405 52.037 -0.075 0.000 0.714 164 A CB 2.078 21.064 19.000 -0.024 0.000 1.299 164 A HN 0.819 nan 8.150 nan 0.000 0.407 165 T N -0.248 114.279 114.554 -0.045 0.000 2.923 165 T HA 0.816 5.166 4.350 0.000 0.000 0.311 165 T C -0.007 174.684 174.700 -0.015 0.000 1.183 165 T CA 0.268 62.353 62.100 -0.024 0.000 1.020 165 T CB 1.737 70.584 68.868 -0.034 0.000 1.165 165 T HN 2.519 nan 8.240 nan 0.000 0.482 166 G N 2.527 111.329 108.800 0.004 0.000 2.331 166 G HA2 0.088 4.049 3.960 0.000 0.000 0.402 166 G HA3 0.088 4.049 3.960 0.000 0.000 0.402 166 G C -2.662 172.246 174.900 0.013 0.000 1.275 166 G CA -0.527 44.572 45.100 -0.002 0.000 1.003 166 G HN 0.528 nan 8.290 nan 0.000 0.500 167 P HA -0.013 nan 4.420 nan 0.000 0.213 167 P C 1.188 178.498 177.300 0.016 0.000 1.170 167 P CA 1.773 64.882 63.100 0.014 0.000 0.902 167 P CB 0.035 31.739 31.700 0.007 0.000 0.789 168 K N 0.163 120.572 120.400 0.015 0.000 2.708 168 K HA 0.027 4.347 4.320 0.000 0.000 0.219 168 K C 1.694 178.306 176.600 0.020 0.000 1.068 168 K CA -0.085 56.213 56.287 0.018 0.000 1.212 168 K CB -0.135 32.377 32.500 0.020 0.000 0.978 168 K HN 0.151 nan 8.250 nan 0.000 0.475 169 Q N 1.746 121.558 119.800 0.019 0.000 2.062 169 Q HA -0.303 4.037 4.340 0.000 0.000 0.209 169 Q C 1.850 177.863 176.000 0.022 0.000 0.996 169 Q CA 2.014 57.828 55.803 0.018 0.000 0.859 169 Q CB 0.104 28.855 28.738 0.022 0.000 0.920 169 Q HN 0.343 nan 8.270 nan 0.000 0.415 170 Q N 0.396 120.210 119.800 0.023 0.000 2.135 170 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 170 Q C 1.701 177.718 176.000 0.028 0.000 0.981 170 Q CA 2.176 57.994 55.803 0.025 0.000 0.856 170 Q CB -0.039 28.711 28.738 0.020 0.000 0.902 170 Q HN 0.445 nan 8.270 nan 0.000 0.425 171 E N -0.261 119.955 120.200 0.026 0.000 2.047 171 E HA -0.108 4.242 4.350 0.000 0.000 0.191 171 E C 1.885 178.508 176.600 0.039 0.000 0.987 171 E CA 1.499 57.916 56.400 0.028 0.000 0.799 171 E CB -0.214 29.499 29.700 0.022 0.000 0.752 171 E HN 0.454 nan 8.360 nan 0.000 0.449 172 I N 0.606 121.200 120.570 0.040 0.000 2.226 172 I HA -0.272 3.899 4.170 0.000 0.000 0.245 172 I C 2.108 178.257 176.117 0.052 0.000 1.100 172 I CA 1.262 62.592 61.300 0.049 0.000 1.374 172 I CB -0.608 37.416 38.000 0.040 0.000 1.057 172 I HN 0.111 nan 8.210 nan 0.000 0.413 173 T N 0.502 115.081 114.554 0.042 0.000 2.595 173 T HA -0.212 4.138 4.350 0.000 0.000 0.264 173 T C 2.030 176.768 174.700 0.062 0.000 1.058 173 T CA 2.543 64.672 62.100 0.048 0.000 1.166 173 T CB -0.777 68.118 68.868 0.045 0.000 0.863 173 T HN 0.557 nan 8.240 nan 0.000 0.415 174 T N 1.716 116.304 114.554 0.056 0.000 2.737 174 T HA -0.218 4.132 4.350 0.000 0.000 0.269 174 T C 1.898 176.645 174.700 0.079 0.000 1.040 174 T CA 1.479 63.615 62.100 0.060 0.000 1.142 174 T CB -0.614 68.282 68.868 0.046 0.000 0.861 174 T HN 0.301 nan 8.240 nan 0.000 0.456 175 N N 1.878 120.629 118.700 0.086 0.000 2.025 175 N HA -0.077 4.664 4.740 0.000 0.000 0.194 175 N C 1.943 177.554 175.510 0.168 0.000 1.044 175 N CA 1.639 54.763 53.050 0.123 0.000 0.851 175 N CB -0.543 38.017 38.487 0.122 0.000 1.036 175 N HN 0.488 nan 8.380 nan 0.000 0.422 176 L N 1.019 122.323 121.223 0.134 0.000 2.012 176 L HA -0.132 4.208 4.340 0.000 0.000 0.210 176 L C 2.451 179.413 176.870 0.153 0.000 1.073 176 L CA 1.274 56.189 54.840 0.126 0.000 0.748 176 L CB -0.518 41.586 42.059 0.075 0.000 0.891 176 L HN 0.237 nan 8.230 nan 0.000 0.431 177 E N 0.246 120.516 120.200 0.116 0.000 2.097 177 E HA -0.256 4.094 4.350 0.000 0.000 0.196 177 E C 1.905 178.572 176.600 0.111 0.000 1.000 177 E CA 1.782 58.243 56.400 0.102 0.000 0.804 177 E CB -0.263 29.483 29.700 0.077 0.000 0.740 177 E HN 0.594 nan 8.360 nan 0.000 0.454 178 N N -0.222 118.551 118.700 0.121 0.000 2.106 178 N HA -0.134 4.606 4.740 0.000 0.000 0.188 178 N C 1.240 176.831 175.510 0.134 0.000 1.029 178 N CA 0.201 53.317 53.050 0.110 0.000 0.848 178 N CB -0.169 38.380 38.487 0.105 0.000 1.007 178 N HN 0.183 nan 8.380 nan 0.000 0.423 187 E N 2.253 122.173 120.200 -0.468 0.000 2.118 187 E HA -0.166 4.184 4.350 0.000 0.000 0.195 187 E C 1.979 178.541 176.600 -0.062 0.000 0.992 187 E CA 2.137 58.297 56.400 -0.400 0.000 0.804 187 E CB -0.089 29.219 29.700 -0.654 0.000 0.741 187 E HN -0.049 nan 8.360 nan 0.000 0.458 188 K N 0.086 120.457 120.400 -0.049 0.000 2.103 188 K HA 0.004 4.324 4.320 0.000 0.000 0.204 188 K C 2.126 178.800 176.600 0.123 0.000 1.052 188 K CA 0.579 56.889 56.287 0.037 0.000 0.945 188 K CB -0.491 32.023 32.500 0.023 0.000 0.722 188 K HN 0.082 nan 8.250 nan 0.000 0.443 189 V N 1.121 121.109 119.914 0.123 0.000 2.427 189 V HA -0.171 3.949 4.120 0.000 0.000 0.248 189 V C 2.426 178.641 176.094 0.201 0.000 1.051 189 V CA 1.155 63.533 62.300 0.130 0.000 1.048 189 V CB -0.346 31.530 31.823 0.089 0.000 0.666 189 V HN -0.054 nan 8.190 nan 0.000 0.456 190 V N -0.069 119.976 119.914 0.219 0.000 2.343 190 V HA -0.268 3.852 4.120 0.000 0.000 0.247 190 V C 2.390 178.587 176.094 0.173 0.000 1.051 190 V CA 2.074 64.496 62.300 0.204 0.000 1.036 190 V CB -0.627 31.362 31.823 0.276 0.000 0.654 190 V HN 0.605 nan 8.190 nan 0.000 0.451 191 E N -0.571 119.725 120.200 0.161 0.000 2.110 191 E HA -0.234 4.116 4.350 0.000 0.000 0.193 191 E C 2.001 178.702 176.600 0.168 0.000 0.988 191 E CA 1.542 58.022 56.400 0.133 0.000 0.804 191 E CB -0.246 29.514 29.700 0.101 0.000 0.745 191 E HN 0.631 nan 8.360 nan 0.000 0.458 192 F N 1.602 121.598 119.950 0.076 0.000 2.075 192 F HA -0.212 4.316 4.527 0.000 0.000 0.297 192 F C 2.164 178.035 175.800 0.118 0.000 1.113 192 F CA 1.548 59.610 58.000 0.103 0.000 1.218 192 F CB -0.537 38.477 39.000 0.023 0.000 0.984 192 F HN -0.040 nan 8.300 nan 0.000 0.472 193 A N 1.213 124.268 122.820 0.392 0.000 1.851 193 A HA -0.203 4.117 4.320 0.000 0.000 0.216 193 A C 2.357 180.001 177.584 0.099 0.000 1.195 193 A CA 2.275 54.454 52.037 0.237 0.000 0.622 193 A CB -1.419 17.686 19.000 0.176 0.000 0.831 193 A HN 0.519 nan 8.150 nan 0.000 0.444 194 I N -0.538 120.084 120.570 0.086 0.000 2.194 194 I HA -0.274 3.896 4.170 0.000 0.000 0.246 194 I C 2.645 178.817 176.117 0.093 0.000 1.093 194 I CA 1.818 63.159 61.300 0.068 0.000 1.355 194 I CB -0.885 37.152 38.000 0.062 0.000 1.046 194 I HN 0.317 nan 8.210 nan 0.000 0.413 195 T N -0.399 114.176 114.554 0.034 0.000 2.569 195 T HA -0.237 4.113 4.350 0.000 0.000 0.263 195 T C 1.834 176.470 174.700 -0.107 0.000 1.074 195 T CA 1.512 63.582 62.100 -0.050 0.000 1.176 195 T CB -0.573 68.219 68.868 -0.126 0.000 0.863 195 T HN 0.405 nan 8.240 nan 0.000 0.410 196 H N 0.216 119.129 119.070 -0.262 0.000 2.457 196 H HA -0.073 4.484 4.556 0.000 0.000 0.297 196 H C 2.329 177.620 175.328 -0.062 0.000 1.092 196 H CA 1.669 57.591 56.048 -0.210 0.000 1.309 196 H CB -0.274 29.282 29.762 -0.344 0.000 1.382 196 H HN 0.274 nan 8.280 nan 0.000 0.535 197 M N 0.744 120.411 119.600 0.111 0.000 2.213 197 M HA -0.108 4.372 4.480 0.000 0.000 0.263 197 M C 1.934 178.353 176.300 0.197 0.000 1.062 197 M CA 1.383 56.779 55.300 0.159 0.000 1.105 197 M CB -0.187 32.517 32.600 0.174 0.000 1.385 197 M HN 0.124 nan 8.290 nan 0.000 0.417 198 I N -0.252 120.410 120.570 0.153 0.000 2.277 198 I HA -0.223 3.947 4.170 0.000 0.000 0.243 198 I C 1.685 177.768 176.117 -0.057 0.000 1.094 198 I CA 0.996 62.308 61.300 0.020 0.000 1.393 198 I CB -0.721 37.274 38.000 -0.008 0.000 1.078 198 I HN 0.230 nan 8.210 nan 0.000 0.417 199 D N 1.490 121.842 120.400 -0.080 0.000 2.116 199 D HA -0.195 4.445 4.640 0.000 0.000 0.193 199 D C 2.183 178.451 176.300 -0.053 0.000 0.998 199 D CA 1.736 55.674 54.000 -0.103 0.000 0.836 199 D CB -0.284 40.402 40.800 -0.190 0.000 0.951 199 D HN 0.347 nan 8.370 nan 0.000 0.449 200 A N 0.189 123.001 122.820 -0.013 0.000 1.929 200 A HA -0.022 4.298 4.320 0.000 0.000 0.216 200 A C 2.220 179.808 177.584 0.006 0.000 1.176 200 A CA 0.743 52.788 52.037 0.013 0.000 0.628 200 A CB -0.443 18.585 19.000 0.047 0.000 0.816 200 A HN 0.220 nan 8.150 nan 0.000 0.444 201 L N -1.176 120.050 121.223 0.005 0.000 2.567 201 L HA 0.197 4.538 4.340 0.000 0.000 0.225 201 L C 1.437 178.272 176.870 -0.058 0.000 1.119 201 L CA 0.410 55.244 54.840 -0.009 0.000 0.871 201 L CB -0.366 41.709 42.059 0.027 0.000 1.036 201 L HN 0.543 nan 8.230 nan 0.000 0.459 202 G N 1.800 110.554 108.800 -0.077 0.000 2.350 202 G HA2 -0.239 3.721 3.960 0.000 0.000 0.298 202 G HA3 -0.239 3.721 3.960 0.000 0.000 0.298 202 G C -0.024 174.786 174.900 -0.150 0.000 1.037 202 G CA 0.590 45.631 45.100 -0.098 0.000 1.074 202 G HN 0.324 nan 8.290 nan 0.000 0.511 203 T N -0.938 113.469 114.554 -0.246 0.000 2.900 203 T HA 0.562 4.913 4.350 0.000 0.000 0.303 203 T C -0.632 173.726 174.700 -0.569 0.000 1.142 203 T CA -0.721 61.149 62.100 -0.383 0.000 1.007 203 T CB 2.396 70.983 68.868 -0.468 0.000 1.156 203 T HN 0.286 nan 8.240 nan 0.000 0.490 204 E N 0.622 120.536 120.200 -0.475 0.000 2.248 204 E HA 0.704 5.054 4.350 0.000 0.000 0.272 204 E C -1.474 174.829 176.600 -0.493 0.000 1.008 204 E CA -0.506 55.663 56.400 -0.384 0.000 0.856 204 E CB 0.693 30.290 29.700 -0.172 0.000 1.120 204 E HN 0.459 nan 8.360 nan 0.000 0.397 205 F N 0.775 120.719 119.950 -0.010 0.000 2.579 205 F HA 0.487 5.014 4.527 0.000 0.000 0.324 205 F C 0.326 176.125 175.800 -0.002 0.000 1.058 205 F CA -0.902 57.095 58.000 -0.005 0.000 0.944 205 F CB 2.027 41.025 39.000 -0.004 0.000 1.245 205 F HN 0.441 nan 8.300 nan 0.000 0.477 206 S N 0.309 116.153 115.700 0.239 0.000 2.648 206 S HA 0.319 4.790 4.470 0.000 0.000 0.305 206 S C 0.582 175.240 174.600 0.096 0.000 1.094 206 S CA -0.846 57.428 58.200 0.123 0.000 0.983 206 S CB 1.836 65.087 63.200 0.085 0.000 1.101 206 S HN 0.802 nan 8.310 nan 0.000 0.514 207 K N 1.106 121.542 120.400 0.060 0.000 2.228 207 K HA -0.154 4.166 4.320 0.000 0.000 0.205 207 K C 0.427 177.039 176.600 0.020 0.000 1.045 207 K CA 1.700 58.008 56.287 0.035 0.000 0.931 207 K CB -0.668 31.850 32.500 0.030 0.000 0.727 207 K HN 0.527 nan 8.250 nan 0.000 0.458 208 N N 0.909 119.627 118.700 0.031 0.000 2.270 208 N HA 0.002 4.742 4.740 0.000 0.000 0.198 208 N C -0.141 175.383 175.510 0.024 0.000 1.117 208 N CA 0.345 53.407 53.050 0.021 0.000 0.845 208 N CB 0.652 39.154 38.487 0.026 0.000 0.980 208 N HN 0.289 nan 8.380 nan 0.000 0.486 209 D N 0.135 120.556 120.400 0.034 0.000 2.369 209 D HA 0.209 4.849 4.640 0.000 0.000 0.211 209 D C 0.567 176.797 176.300 -0.116 0.000 1.077 209 D CA 0.189 54.217 54.000 0.048 0.000 0.842 209 D CB 1.411 42.361 40.800 0.251 0.000 0.947 209 D HN 0.181 nan 8.370 nan 0.000 0.509 210 L N -0.066 121.064 121.223 -0.155 0.000 2.257 210 L HA 0.526 4.866 4.340 0.000 0.000 0.257 210 L C -0.404 176.390 176.870 -0.127 0.000 1.033 210 L CA -0.829 53.870 54.840 -0.235 0.000 0.835 210 L CB 2.708 44.578 42.059 -0.316 0.000 1.398 210 L HN -0.267 nan 8.230 nan 0.000 0.429 211 E N 0.371 120.494 120.200 -0.128 0.000 2.287 211 E HA 0.545 4.895 4.350 0.000 0.000 0.274 211 E C -2.019 174.524 176.600 -0.096 0.000 0.896 211 E CA -0.423 55.925 56.400 -0.087 0.000 0.788 211 E CB 2.459 32.124 29.700 -0.058 0.000 1.244 211 E HN 0.268 nan 8.360 nan 0.000 0.408 212 V N 2.293 122.149 119.914 -0.097 0.000 2.769 212 V HA 0.888 5.008 4.120 0.000 0.000 0.312 212 V C 0.212 176.191 176.094 -0.192 0.000 1.061 212 V CA -0.474 61.756 62.300 -0.116 0.000 0.931 212 V CB 2.036 33.808 31.823 -0.085 0.000 1.010 212 V HN 0.728 nan 8.190 nan 0.000 0.433 213 G N 1.673 110.335 108.800 -0.230 0.000 2.662 213 G HA2 0.677 4.637 3.960 0.000 0.000 0.302 213 G HA3 0.677 4.637 3.960 0.000 0.000 0.302 213 G C -1.640 172.932 174.900 -0.547 0.000 1.389 213 G CA -0.477 44.371 45.100 -0.420 0.000 0.998 213 G HN 0.581 nan 8.290 nan 0.000 0.502 214 V N 0.419 119.655 119.914 -1.130 0.000 2.735 214 V HA 0.858 4.978 4.120 0.000 0.000 0.310 214 V C 0.096 175.637 176.094 -0.922 0.000 1.061 214 V CA -0.915 60.746 62.300 -1.066 0.000 0.913 214 V CB 1.808 32.595 31.823 -1.727 0.000 1.005 214 V HN 1.236 nan 8.190 nan 0.000 0.428 215 A N 2.518 125.171 122.820 -0.279 0.000 2.332 215 A HA 0.857 5.177 4.320 0.000 0.000 0.300 215 A C -0.017 177.591 177.584 0.040 0.000 1.153 215 A CA -0.214 51.859 52.037 0.060 0.000 0.764 215 A CB 1.270 20.431 19.000 0.268 0.000 1.174 215 A HN 1.023 nan 8.150 nan 0.000 0.467 216 T N -0.763 113.856 114.554 0.109 0.000 2.905 216 T HA 0.643 4.993 4.350 0.000 0.000 0.283 216 T C 0.002 174.781 174.700 0.131 0.000 1.031 216 T CA -0.886 61.294 62.100 0.134 0.000 1.002 216 T CB 0.794 69.772 68.868 0.185 0.000 1.200 216 T HN 0.510 nan 8.240 nan 0.000 0.560 217 K N 1.736 122.205 120.400 0.116 0.000 2.430 217 K HA 0.131 4.451 4.320 0.000 0.000 0.280 217 K C 0.041 176.697 176.600 0.093 0.000 1.063 217 K CA 0.746 57.090 56.287 0.095 0.000 1.071 217 K CB -1.193 31.357 32.500 0.082 0.000 0.899 217 K HN 0.714 nan 8.250 nan 0.000 0.473 221 F N 6.036 126.077 119.950 0.151 0.000 2.529 221 F HA 0.732 5.259 4.527 0.000 0.000 0.320 221 F C -1.656 174.232 175.800 0.146 0.000 1.118 221 F CA -0.537 57.505 58.000 0.071 0.000 0.915 221 F CB 0.966 39.969 39.000 0.005 0.000 1.161 221 F HN 0.437 nan 8.300 nan 0.000 0.445 222 F N 1.807 121.174 119.950 -0.972 0.000 2.643 222 F HA 0.791 5.318 4.527 0.000 0.000 0.314 222 F C -0.950 174.331 175.800 -0.865 0.000 1.096 222 F CA -0.989 56.581 58.000 -0.717 0.000 0.953 222 F CB 1.404 40.157 39.000 -0.411 0.000 1.345 222 F HN 0.541 nan 8.300 nan 0.000 0.468 223 T N 0.294 114.592 114.554 -0.427 0.000 2.895 223 T HA 0.706 5.056 4.350 0.000 0.000 0.283 223 T C -0.382 174.226 174.700 -0.153 0.000 1.014 223 T CA -0.814 61.063 62.100 -0.371 0.000 1.037 223 T CB 1.430 70.180 68.868 -0.197 0.000 1.006 223 T HN 0.772 nan 8.240 nan 0.000 0.468 224 L N 2.118 123.255 121.223 -0.143 0.000 2.479 224 L HA 0.543 4.883 4.340 0.000 0.000 0.249 224 L C 1.111 177.985 176.870 0.006 0.000 1.178 224 L CA -0.949 53.889 54.840 -0.003 0.000 0.811 224 L CB 0.822 42.898 42.059 0.029 0.000 1.187 224 L HN 0.991 nan 8.230 nan 0.000 0.480 225 S N -0.693 115.032 115.700 0.041 0.000 2.704 225 S HA 0.548 5.018 4.470 0.000 0.000 0.305 225 S C 0.740 175.355 174.600 0.025 0.000 1.107 225 S CA -0.236 57.979 58.200 0.025 0.000 0.993 225 S CB 1.630 64.850 63.200 0.032 0.000 1.110 225 S HN 0.670 nan 8.310 nan 0.000 0.534 226 A N 0.953 123.782 122.820 0.015 0.000 1.903 226 A HA -0.161 4.160 4.320 0.000 0.000 0.219 226 A C 2.057 179.657 177.584 0.027 0.000 1.191 226 A CA 1.930 53.976 52.037 0.016 0.000 0.638 226 A CB -1.071 17.937 19.000 0.013 0.000 0.823 226 A HN 0.830 nan 8.150 nan 0.000 0.451 227 E N 0.071 120.289 120.200 0.031 0.000 2.072 227 E HA -0.132 4.218 4.350 0.000 0.000 0.191 227 E C 1.807 178.438 176.600 0.051 0.000 0.985 227 E CA 1.277 57.699 56.400 0.036 0.000 0.801 227 E CB -0.748 28.972 29.700 0.032 0.000 0.750 227 E HN 0.820 nan 8.360 nan 0.000 0.452 228 N N 0.482 119.224 118.700 0.070 0.000 2.149 228 N HA -0.119 4.621 4.740 0.000 0.000 0.188 228 N C 2.019 177.591 175.510 0.103 0.000 1.019 228 N CA 0.910 54.027 53.050 0.112 0.000 0.857 228 N CB -0.098 38.487 38.487 0.163 0.000 0.997 228 N HN 0.114 nan 8.380 nan 0.000 0.426 229 I N 0.697 121.311 120.570 0.073 0.000 2.193 229 I HA -0.209 3.961 4.170 0.000 0.000 0.240 229 I C 2.561 178.708 176.117 0.049 0.000 1.084 229 I CA 0.919 62.252 61.300 0.056 0.000 1.365 229 I CB -0.253 37.762 38.000 0.024 0.000 1.064 229 I HN 0.121 nan 8.210 nan 0.000 0.410 230 E N 1.733 121.958 120.200 0.042 0.000 2.048 230 E HA -0.342 4.008 4.350 0.000 0.000 0.202 230 E C 1.996 178.618 176.600 0.036 0.000 1.021 230 E CA 2.213 58.636 56.400 0.037 0.000 0.825 230 E CB -0.332 29.387 29.700 0.032 0.000 0.756 230 E HN 0.449 nan 8.360 nan 0.000 0.454 231 E N -0.581 119.640 120.200 0.036 0.000 2.171 231 E HA -0.295 4.055 4.350 0.000 0.000 0.197 231 E C 2.194 178.809 176.600 0.025 0.000 0.997 231 E CA 1.286 57.702 56.400 0.026 0.000 0.810 231 E CB -0.110 29.605 29.700 0.025 0.000 0.738 231 E HN 0.078 nan 8.360 nan 0.000 0.467 232 R N -0.326 120.197 120.500 0.039 0.000 2.090 232 R HA -0.042 4.298 4.340 0.000 0.000 0.228 232 R C 2.207 178.532 176.300 0.043 0.000 1.110 232 R CA 0.635 56.760 56.100 0.041 0.000 0.973 232 R CB -0.258 30.084 30.300 0.070 0.000 0.869 232 R HN 0.177 nan 8.270 nan 0.000 0.440 233 L N -0.376 120.875 121.223 0.047 0.000 2.056 233 L HA -0.101 4.239 4.340 0.000 0.000 0.207 233 L C 2.095 178.988 176.870 0.038 0.000 1.078 233 L CA 1.367 56.239 54.840 0.052 0.000 0.749 233 L CB -0.656 41.439 42.059 0.061 0.000 0.901 233 L HN 0.009 nan 8.230 nan 0.000 0.433 234 V N -0.374 119.558 119.914 0.030 0.000 2.392 234 V HA -0.316 3.804 4.120 0.000 0.000 0.249 234 V C 2.680 178.784 176.094 0.016 0.000 1.059 234 V CA 1.506 63.819 62.300 0.021 0.000 1.051 234 V CB -1.185 30.647 31.823 0.016 0.000 0.658 234 V HN 0.510 nan 8.190 nan 0.000 0.455 235 A N 1.242 124.072 122.820 0.017 0.000 1.858 235 A HA -0.200 4.120 4.320 0.000 0.000 0.216 235 A C 2.100 179.695 177.584 0.018 0.000 1.190 235 A CA 2.174 54.218 52.037 0.013 0.000 0.617 235 A CB -0.634 18.371 19.000 0.009 0.000 0.827 235 A HN 0.667 nan 8.150 nan 0.000 0.443 236 I N -1.432 119.153 120.570 0.026 0.000 2.454 236 I HA -0.039 4.132 4.170 0.000 0.000 0.254 236 I C 2.262 178.387 176.117 0.013 0.000 1.156 236 I CA 1.303 62.617 61.300 0.023 0.000 1.433 236 I CB -1.048 36.970 38.000 0.031 0.000 1.082 236 I HN 0.166 nan 8.210 nan 0.000 0.432 237 A N 0.840 123.668 122.820 0.015 0.000 1.898 237 A HA -0.096 4.224 4.320 0.000 0.000 0.216 237 A C 1.892 179.478 177.584 0.004 0.000 1.181 237 A CA 1.317 53.359 52.037 0.008 0.000 0.620 237 A CB -0.811 18.196 19.000 0.011 0.000 0.819 237 A HN 0.637 nan 8.150 nan 0.000 0.442 238 E N -0.635 119.569 120.200 0.006 0.000 2.351 238 E HA 0.103 4.453 4.350 0.000 0.000 0.236 238 E C 0.625 177.228 176.600 0.005 0.000 1.341 238 E CA -0.062 56.340 56.400 0.004 0.000 1.579 238 E CB 0.058 29.760 29.700 0.004 0.000 1.393 238 E HN 0.718 nan 8.360 nan 0.000 0.438 239 Q N -0.194 119.608 119.800 0.004 0.000 2.024 239 Q HA 0.033 4.373 4.340 0.000 0.000 0.227 239 Q C -0.227 175.772 176.000 -0.002 0.000 0.720 239 Q CA -0.018 55.787 55.803 0.005 0.000 0.884 239 Q CB 0.898 29.642 28.738 0.010 0.000 1.212 239 Q HN 0.148 nan 8.270 nan 0.000 0.450 240 D N 0.000 120.396 120.400 -0.006 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 240 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683