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 3e47_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.284 176.300 -0.027 0.000 2.045 9 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 10 R N 0.095 120.573 120.500 -0.037 0.000 2.621 10 R HA 0.681 5.021 4.340 0.000 0.000 0.292 10 R C 0.616 176.901 176.300 -0.025 0.000 0.969 10 R CA -0.338 55.735 56.100 -0.045 0.000 0.887 10 R CB 1.486 31.725 30.300 -0.103 0.000 1.180 10 R HN 0.445 nan 8.270 nan 0.000 0.450 11 G N 0.805 109.601 108.800 -0.007 0.000 2.504 11 G HA2 -0.158 3.802 3.960 0.000 0.000 0.291 11 G HA3 -0.158 3.802 3.960 0.000 0.000 0.291 11 G C 0.397 175.316 174.900 0.031 0.000 1.345 11 G CA 0.659 45.766 45.100 0.011 0.000 1.090 11 G HN 1.002 nan 8.290 nan 0.000 0.591 12 E N -2.152 118.036 120.200 -0.021 0.000 5.213 12 E HA -0.406 3.944 4.350 0.000 0.000 0.165 12 E C 0.629 177.220 176.600 -0.016 0.000 1.209 12 E CA 2.387 58.778 56.400 -0.014 0.000 1.680 12 E CB -0.669 29.024 29.700 -0.011 0.000 1.839 12 E HN 1.781 nan 8.360 nan 0.000 0.295 13 S N -1.945 113.797 115.700 0.070 0.000 2.514 13 S HA 0.188 4.658 4.470 0.000 0.000 0.296 13 S C -0.275 174.261 174.600 -0.107 0.000 0.634 13 S CA 0.043 58.221 58.200 -0.035 0.000 1.427 13 S CB -0.240 62.855 63.200 -0.176 0.000 1.730 13 S HN 0.411 nan 8.310 nan 0.000 0.457 14 D N -0.123 120.220 120.400 -0.094 0.000 5.004 14 D HA 0.146 4.786 4.640 0.000 0.000 0.132 14 D C -1.113 175.135 176.300 -0.087 0.000 0.647 14 D CA 0.833 54.803 54.000 -0.052 0.000 0.939 14 D CB -1.115 39.688 40.800 0.005 0.000 0.696 14 D HN 0.877 nan 8.370 nan 0.000 0.599 15 F N 0.330 120.376 119.950 0.159 0.000 2.608 15 F HA 0.515 5.042 4.527 -0.000 0.000 0.309 15 F C 0.082 175.911 175.800 0.050 0.000 1.103 15 F CA -0.582 57.437 58.000 0.032 0.000 0.954 15 F CB 1.975 40.975 39.000 0.001 0.000 1.267 15 F HN 0.271 nan 8.300 nan 0.000 0.444 16 S N 1.878 117.521 115.700 -0.096 0.000 2.632 16 S HA 0.431 4.901 4.470 0.000 0.000 0.267 16 S C -2.245 172.366 174.600 0.018 0.000 1.276 16 S CA -1.112 56.949 58.200 -0.231 0.000 0.998 16 S CB 1.389 64.141 63.200 -0.747 0.000 0.953 16 S HN 0.396 nan 8.310 nan 0.000 0.547 17 P HA 0.061 nan 4.420 nan 0.000 0.236 17 P C 0.531 177.822 177.300 -0.014 0.000 1.172 17 P CA 0.517 63.640 63.100 0.040 0.000 0.759 17 P CB -0.383 31.355 31.700 0.063 0.000 0.843 18 S N -0.547 114.944 115.700 -0.348 0.000 2.626 18 S HA -0.121 4.349 4.470 0.000 0.000 0.262 18 S C 2.095 176.587 174.600 -0.180 0.000 0.974 18 S CA 1.069 59.153 58.200 -0.193 0.000 0.971 18 S CB -1.635 61.476 63.200 -0.148 0.000 0.752 18 S HN 0.434 nan 8.310 nan 0.000 0.541 19 G N 2.443 111.191 108.800 -0.086 0.000 2.793 19 G HA2 -0.505 3.456 3.960 0.000 0.000 0.240 19 G HA3 -0.505 3.456 3.960 0.000 0.000 0.240 19 G C 0.286 175.223 174.900 0.062 0.000 1.022 19 G CA 1.053 46.072 45.100 -0.135 0.000 0.711 19 G HN 0.901 nan 8.290 nan 0.000 0.578 20 N N 0.549 119.252 118.700 0.006 0.000 2.028 20 N HA 0.025 4.765 4.740 0.000 0.000 0.268 20 N C 0.518 176.029 175.510 0.001 0.000 1.217 20 N CA 1.043 54.095 53.050 0.004 0.000 0.849 20 N CB -0.282 38.207 38.487 0.002 0.000 1.050 20 N HN 1.534 nan 8.380 nan 0.000 0.479 21 L N -1.414 119.715 121.223 -0.157 0.000 3.133 21 L HA -0.288 4.052 4.340 0.000 0.000 0.532 21 L C 0.728 177.428 176.870 -0.283 0.000 1.002 21 L CA 0.189 54.873 54.840 -0.259 0.000 1.276 21 L CB -0.829 41.115 42.059 -0.191 0.000 1.195 21 L HN 0.573 nan 8.230 nan 0.000 0.594 22 F N 0.718 120.505 119.950 -0.272 0.000 2.043 22 F HA -0.308 4.219 4.527 -0.000 0.000 0.297 22 F C 2.377 177.754 175.800 -0.705 0.000 1.118 22 F CA 2.066 59.698 58.000 -0.613 0.000 1.202 22 F CB -0.318 38.376 39.000 -0.511 0.000 0.965 22 F HN 0.616 nan 8.300 nan 0.000 0.482 23 Q N 0.211 119.939 119.800 -0.120 0.000 2.197 23 Q HA -0.158 4.182 4.340 0.000 0.000 0.207 23 Q C 2.529 178.437 176.000 -0.154 0.000 0.984 23 Q CA 1.305 57.046 55.803 -0.103 0.000 0.869 23 Q CB -0.948 27.730 28.738 -0.100 0.000 0.906 23 Q HN 0.352 nan 8.270 nan 0.000 0.426 24 V N 0.980 120.817 119.914 -0.129 0.000 2.379 24 V HA -0.173 3.947 4.120 0.000 0.000 0.245 24 V C 2.218 178.277 176.094 -0.059 0.000 1.044 24 V CA 1.381 63.632 62.300 -0.081 0.000 1.036 24 V CB -0.259 31.562 31.823 -0.004 0.000 0.664 24 V HN 0.241 nan 8.190 nan 0.000 0.453 25 E N -0.166 119.960 120.200 -0.124 0.000 2.031 25 E HA -0.192 4.158 4.350 0.000 0.000 0.193 25 E C 2.187 178.835 176.600 0.080 0.000 0.994 25 E CA 1.513 57.873 56.400 -0.066 0.000 0.800 25 E CB -0.538 29.066 29.700 -0.160 0.000 0.752 25 E HN 0.662 nan 8.360 nan 0.000 0.447 26 Y N 1.139 121.466 120.300 0.045 0.000 2.315 26 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 26 Y C 2.700 178.605 175.900 0.008 0.000 1.154 26 Y CA 0.732 58.853 58.100 0.036 0.000 1.229 26 Y CB -1.188 37.297 38.460 0.043 0.000 0.980 26 Y HN -0.011 nan 8.280 nan 0.000 0.540 27 S N -0.084 115.693 115.700 0.128 0.000 2.348 27 S HA -0.135 4.336 4.470 0.000 0.000 0.221 27 S C 2.001 176.642 174.600 0.069 0.000 1.033 27 S CA 0.905 59.138 58.200 0.055 0.000 1.010 27 S CB -0.405 62.785 63.200 -0.016 0.000 0.891 27 S HN 0.243 nan 8.310 nan 0.000 0.442 28 L N 2.118 123.383 121.223 0.070 0.000 2.263 28 L HA -0.010 4.330 4.340 0.000 0.000 0.216 28 L C 2.516 179.431 176.870 0.075 0.000 1.111 28 L CA 1.506 56.390 54.840 0.074 0.000 0.773 28 L CB -0.952 41.150 42.059 0.070 0.000 0.906 28 L HN 0.331 nan 8.230 nan 0.000 0.439 29 E N -0.701 119.553 120.200 0.090 0.000 2.051 29 E HA -0.047 4.303 4.350 0.000 0.000 0.189 29 E C 2.329 178.961 176.600 0.052 0.000 0.979 29 E CA 1.190 57.635 56.400 0.075 0.000 0.803 29 E CB -0.299 29.456 29.700 0.093 0.000 0.761 29 E HN 0.409 nan 8.360 nan 0.000 0.451 30 A N 1.416 124.268 122.820 0.053 0.000 1.978 30 A HA -0.166 4.154 4.320 0.000 0.000 0.220 30 A C 2.288 179.893 177.584 0.035 0.000 1.170 30 A CA 1.126 53.185 52.037 0.037 0.000 0.636 30 A CB -0.695 18.327 19.000 0.036 0.000 0.810 30 A HN 0.181 nan 8.150 nan 0.000 0.448 31 I N -0.765 119.832 120.570 0.045 0.000 2.315 31 I HA -0.230 3.940 4.170 0.000 0.000 0.248 31 I C 2.190 178.325 176.117 0.031 0.000 1.117 31 I CA 1.351 62.678 61.300 0.045 0.000 1.404 31 I CB -0.308 37.731 38.000 0.065 0.000 1.071 31 I HN 0.283 nan 8.210 nan 0.000 0.419 32 K N 0.831 121.249 120.400 0.030 0.000 2.360 32 K HA -0.094 4.226 4.320 0.000 0.000 0.201 32 K C 1.739 178.345 176.600 0.010 0.000 1.046 32 K CA 1.022 57.319 56.287 0.017 0.000 0.940 32 K CB -0.071 32.441 32.500 0.020 0.000 0.748 32 K HN 0.387 nan 8.250 nan 0.000 0.465 33 L N 0.084 121.315 121.223 0.013 0.000 2.558 33 L HA 0.089 4.429 4.340 0.000 0.000 0.225 33 L C 1.306 178.180 176.870 0.006 0.000 1.128 33 L CA -0.429 54.416 54.840 0.008 0.000 0.868 33 L CB -0.268 41.796 42.059 0.009 0.000 1.006 33 L HN 0.086 nan 8.230 nan 0.000 0.454 34 G N -0.228 108.577 108.800 0.008 0.000 2.599 34 G HA2 0.225 4.185 3.960 0.000 0.000 0.264 34 G HA3 0.225 4.185 3.960 0.000 0.000 0.264 34 G C -0.071 174.828 174.900 -0.001 0.000 1.200 34 G CA -0.335 44.769 45.100 0.006 0.000 0.896 34 G HN 0.092 nan 8.290 nan 0.000 0.536 35 S N -0.367 115.333 115.700 -0.001 0.000 2.560 35 S HA 0.217 4.687 4.470 0.000 0.000 0.284 35 S C 0.789 175.381 174.600 -0.013 0.000 1.327 35 S CA -0.210 57.987 58.200 -0.006 0.000 1.055 35 S CB 0.734 63.931 63.200 -0.004 0.000 0.868 35 S HN 0.635 nan 8.310 nan 0.000 0.506 36 T N 3.031 117.574 114.554 -0.018 0.000 2.940 36 T HA 0.435 4.785 4.350 0.000 0.000 0.309 36 T C 0.177 174.858 174.700 -0.032 0.000 1.056 36 T CA -0.095 61.987 62.100 -0.030 0.000 1.137 36 T CB 0.401 69.251 68.868 -0.030 0.000 0.976 36 T HN 0.767 nan 8.240 nan 0.000 0.547 37 A N 3.131 125.924 122.820 -0.046 0.000 2.455 37 A HA 0.781 5.101 4.320 0.000 0.000 0.300 37 A C -1.002 176.541 177.584 -0.069 0.000 1.040 37 A CA -0.731 51.279 52.037 -0.045 0.000 0.697 37 A CB 0.975 19.955 19.000 -0.033 0.000 1.265 37 A HN 0.747 nan 8.150 nan 0.000 0.407 38 I N 0.855 121.389 120.570 -0.061 0.000 2.730 38 I HA 0.726 4.896 4.170 0.000 0.000 0.298 38 I C 0.427 176.509 176.117 -0.057 0.000 1.089 38 I CA -0.459 60.797 61.300 -0.073 0.000 1.041 38 I CB 2.846 40.810 38.000 -0.060 0.000 1.235 38 I HN 0.802 nan 8.210 nan 0.000 0.423 39 G N 5.521 114.283 108.800 -0.064 0.000 2.701 39 G HA2 0.783 4.743 3.960 0.000 0.000 0.300 39 G HA3 0.783 4.743 3.960 0.000 0.000 0.300 39 G C -1.288 173.596 174.900 -0.026 0.000 1.410 39 G CA -0.401 44.679 45.100 -0.033 0.000 1.014 39 G HN 0.402 nan 8.290 nan 0.000 0.509 40 I N 1.133 121.709 120.570 0.011 0.000 2.498 40 I HA 0.584 4.754 4.170 0.000 0.000 0.290 40 I C -0.028 176.138 176.117 0.081 0.000 1.032 40 I CA -1.079 60.256 61.300 0.058 0.000 1.073 40 I CB 2.183 40.251 38.000 0.113 0.000 1.251 40 I HN 0.590 nan 8.210 nan 0.000 0.426 41 A N 4.592 127.479 122.820 0.112 0.000 2.256 41 A HA 0.693 5.013 4.320 0.000 0.000 0.317 41 A C 0.181 177.908 177.584 0.239 0.000 1.318 41 A CA -0.405 51.711 52.037 0.132 0.000 0.894 41 A CB 0.595 19.648 19.000 0.088 0.000 1.165 41 A HN 0.817 nan 8.150 nan 0.000 0.525 42 T N -0.568 114.049 114.554 0.105 0.000 2.919 42 T HA 0.457 4.807 4.350 0.000 0.000 0.282 42 T C 0.541 175.239 174.700 -0.003 0.000 1.020 42 T CA -0.651 61.496 62.100 0.079 0.000 0.994 42 T CB 1.093 69.955 68.868 -0.011 0.000 1.180 42 T HN 0.432 nan 8.240 nan 0.000 0.566 43 K N -0.194 120.221 120.400 0.025 0.000 2.487 43 K HA 0.146 4.466 4.320 0.000 0.000 0.192 43 K C 1.142 177.730 176.600 -0.021 0.000 1.027 43 K CA 0.430 56.773 56.287 0.093 0.000 1.054 43 K CB 0.153 32.719 32.500 0.111 0.000 0.824 43 K HN 0.626 nan 8.250 nan 0.000 0.510 44 E N -0.030 120.031 120.200 -0.233 0.000 2.562 44 E HA 0.135 4.485 4.350 0.000 0.000 0.214 44 E C 0.146 176.391 176.600 -0.591 0.000 0.979 44 E CA -0.386 55.856 56.400 -0.264 0.000 1.002 44 E CB 1.203 30.832 29.700 -0.119 0.000 1.048 44 E HN 0.320 nan 8.360 nan 0.000 0.488 45 G N -0.115 108.011 108.800 -1.124 0.000 2.369 45 G HA2 0.039 3.999 3.960 0.000 0.000 0.307 45 G HA3 0.039 3.999 3.960 0.000 0.000 0.307 45 G C -1.543 173.104 174.900 -0.422 0.000 1.327 45 G CA -0.921 43.573 45.100 -1.011 0.000 0.963 45 G HN -0.025 nan 8.290 nan 0.000 0.590 46 V N -0.319 119.532 119.914 -0.106 0.000 2.604 46 V HA 0.720 4.840 4.120 0.000 0.000 0.305 46 V C 0.108 176.212 176.094 0.017 0.000 1.043 46 V CA -0.806 61.507 62.300 0.021 0.000 0.888 46 V CB 1.631 33.535 31.823 0.136 0.000 0.995 46 V HN 0.855 nan 8.190 nan 0.000 0.429 47 V N 5.454 125.367 119.914 -0.002 0.000 2.483 47 V HA 0.563 4.683 4.120 0.000 0.000 0.295 47 V C -0.670 175.400 176.094 -0.041 0.000 1.035 47 V CA -0.597 61.673 62.300 -0.051 0.000 0.896 47 V CB 1.732 33.519 31.823 -0.060 0.000 0.986 47 V HN 0.576 nan 8.190 nan 0.000 0.447 48 L N 3.669 124.845 121.223 -0.077 0.000 2.385 48 L HA 0.903 5.243 4.340 0.000 0.000 0.273 48 L C 0.273 177.088 176.870 -0.093 0.000 0.990 48 L CA 0.163 54.980 54.840 -0.039 0.000 0.821 48 L CB 1.797 43.883 42.059 0.046 0.000 1.279 48 L HN 0.792 nan 8.230 nan 0.000 0.412 49 G N 2.429 111.189 108.800 -0.067 0.000 2.638 49 G HA2 0.698 4.658 3.960 0.000 0.000 0.302 49 G HA3 0.698 4.658 3.960 0.000 0.000 0.302 49 G C -1.505 173.369 174.900 -0.044 0.000 1.365 49 G CA -0.476 44.580 45.100 -0.073 0.000 0.987 49 G HN 0.636 nan 8.290 nan 0.000 0.495 50 V N -1.087 118.806 119.914 -0.035 0.000 3.130 50 V HA 0.812 4.932 4.120 0.000 0.000 0.310 50 V C -0.552 175.531 176.094 -0.018 0.000 1.158 50 V CA -1.242 61.045 62.300 -0.022 0.000 1.029 50 V CB 2.051 33.868 31.823 -0.010 0.000 1.057 50 V HN 0.850 nan 8.190 nan 0.000 0.436 51 E N 1.198 121.390 120.200 -0.014 0.000 2.081 51 E HA 0.361 4.711 4.350 0.000 0.000 0.276 51 E C 0.245 176.842 176.600 -0.005 0.000 0.950 51 E CA -0.622 55.772 56.400 -0.010 0.000 0.776 51 E CB 1.748 31.441 29.700 -0.011 0.000 1.094 51 E HN 0.708 nan 8.360 nan 0.000 0.402 52 K N 2.658 123.057 120.400 -0.002 0.000 1.978 52 K HA -0.142 4.178 4.320 0.000 0.000 0.214 52 K C 0.384 176.985 176.600 0.002 0.000 1.049 52 K CA 1.461 57.750 56.287 0.002 0.000 0.939 52 K CB -0.123 32.380 32.500 0.004 0.000 0.721 52 K HN 0.659 nan 8.250 nan 0.000 0.441 53 R N -0.469 120.031 120.500 0.001 0.000 3.076 53 R HA -0.182 4.158 4.340 0.000 0.000 0.261 53 R C -1.191 175.111 176.300 0.002 0.000 0.930 53 R CA 0.126 56.227 56.100 0.001 0.000 0.649 53 R CB -1.735 28.564 30.300 -0.000 0.000 1.350 53 R HN 0.320 nan 8.270 nan 0.000 0.453 54 A N 1.199 124.021 122.820 0.003 0.000 2.366 54 A HA 0.302 4.622 4.320 0.000 0.000 0.249 54 A C 1.372 178.957 177.584 0.003 0.000 1.084 54 A CA 0.382 52.421 52.037 0.004 0.000 0.794 54 A CB 0.465 19.467 19.000 0.004 0.000 1.034 54 A HN 0.700 nan 8.150 nan 0.000 0.491 55 T N -2.006 112.550 114.554 0.003 0.000 3.145 55 T HA 0.465 4.815 4.350 0.000 0.000 0.255 55 T C 0.181 174.882 174.700 0.002 0.000 1.039 55 T CA 0.395 62.496 62.100 0.002 0.000 0.928 55 T CB -0.509 68.360 68.868 0.002 0.000 1.029 55 T HN 1.502 nan 8.240 nan 0.000 0.554 56 S N 1.200 116.902 115.700 0.003 0.000 2.675 56 S HA 0.344 4.814 4.470 0.000 0.000 0.297 56 S C -2.624 171.978 174.600 0.003 0.000 1.035 56 S CA -0.806 57.395 58.200 0.002 0.000 0.852 56 S CB 1.553 64.755 63.200 0.002 0.000 1.051 56 S HN -0.050 nan 8.310 nan 0.000 0.451 57 P HA 0.054 nan 4.420 nan 0.000 0.228 57 P C 1.331 178.633 177.300 0.003 0.000 1.151 57 P CA 0.549 63.651 63.100 0.003 0.000 0.770 57 P CB 0.061 31.763 31.700 0.002 0.000 0.786 58 L N -1.029 120.196 121.223 0.003 0.000 2.341 58 L HA 0.073 4.413 4.340 0.000 0.000 0.214 58 L C 1.482 178.355 176.870 0.004 0.000 1.115 58 L CA -0.040 54.803 54.840 0.003 0.000 0.820 58 L CB -0.242 41.819 42.059 0.003 0.000 0.944 58 L HN 0.049 nan 8.230 nan 0.000 0.452 59 L N 2.131 123.357 121.223 0.004 0.000 2.410 59 L HA 0.085 4.425 4.340 0.000 0.000 0.273 59 L C 0.083 176.956 176.870 0.006 0.000 1.144 59 L CA 0.407 55.251 54.840 0.005 0.000 0.863 59 L CB 0.494 42.556 42.059 0.005 0.000 1.140 59 L HN 0.217 nan 8.230 nan 0.000 0.463 60 E N 3.470 123.674 120.200 0.007 0.000 2.159 60 E HA -0.034 4.316 4.350 0.000 0.000 0.272 60 E C 1.314 177.919 176.600 0.009 0.000 1.138 60 E CA 0.288 56.693 56.400 0.007 0.000 0.915 60 E CB 0.530 30.235 29.700 0.008 0.000 1.028 60 E HN 0.756 nan 8.360 nan 0.000 0.423 61 S N 3.074 118.779 115.700 0.008 0.000 2.420 61 S HA -0.219 4.251 4.470 0.000 0.000 0.237 61 S C 1.243 175.850 174.600 0.011 0.000 1.023 61 S CA 1.635 59.841 58.200 0.009 0.000 0.991 61 S CB -0.138 63.067 63.200 0.008 0.000 0.792 61 S HN 0.591 nan 8.310 nan 0.000 0.488 62 D N 1.789 122.196 120.400 0.013 0.000 2.355 62 D HA 0.015 4.655 4.640 0.000 0.000 0.218 62 D C 1.516 177.826 176.300 0.017 0.000 1.004 62 D CA 0.747 54.756 54.000 0.016 0.000 0.880 62 D CB -0.648 40.162 40.800 0.016 0.000 0.911 62 D HN 0.605 nan 8.370 nan 0.000 0.528 63 S N -0.083 115.626 115.700 0.015 0.000 2.743 63 S HA 0.184 4.654 4.470 0.000 0.000 0.230 63 S C 0.514 175.123 174.600 0.015 0.000 0.950 63 S CA -0.721 57.488 58.200 0.015 0.000 0.976 63 S CB -0.889 62.319 63.200 0.013 0.000 0.779 63 S HN 0.228 nan 8.310 nan 0.000 0.487 64 I N 2.092 122.671 120.570 0.015 0.000 2.347 64 I HA 0.310 4.480 4.170 0.000 0.000 0.283 64 I C 0.026 176.154 176.117 0.018 0.000 1.058 64 I CA -0.241 61.068 61.300 0.014 0.000 1.202 64 I CB 1.111 39.118 38.000 0.011 0.000 1.386 64 I HN 0.281 nan 8.210 nan 0.000 0.475 65 E N 6.874 127.086 120.200 0.019 0.000 2.014 65 E HA 0.228 4.578 4.350 0.000 0.000 0.275 65 E C 0.024 176.637 176.600 0.021 0.000 0.997 65 E CA -0.164 56.251 56.400 0.025 0.000 0.804 65 E CB 0.616 30.331 29.700 0.025 0.000 1.090 65 E HN 0.477 nan 8.360 nan 0.000 0.401 66 K N 3.887 124.301 120.400 0.024 0.000 2.438 66 K HA 0.314 4.634 4.320 0.000 0.000 0.206 66 K C -0.210 176.407 176.600 0.029 0.000 1.081 66 K CA -0.016 56.282 56.287 0.018 0.000 1.053 66 K CB 0.857 33.364 32.500 0.012 0.000 0.908 66 K HN 0.465 nan 8.250 nan 0.000 0.556 67 I N 2.301 122.904 120.570 0.054 0.000 2.468 67 I HA 0.224 4.394 4.170 0.000 0.000 0.284 67 I C -0.522 175.672 176.117 0.130 0.000 1.038 67 I CA -1.177 60.187 61.300 0.105 0.000 1.083 67 I CB 1.787 39.874 38.000 0.144 0.000 1.223 67 I HN -0.264 nan 8.210 nan 0.000 0.443 68 V N 1.714 121.651 119.914 0.037 0.000 3.074 68 V HA 0.592 4.712 4.120 0.000 0.000 0.314 68 V C -0.457 175.439 176.094 -0.331 0.000 1.117 68 V CA -0.812 61.464 62.300 -0.040 0.000 1.014 68 V CB 2.121 33.907 31.823 -0.061 0.000 1.057 68 V HN 0.807 nan 8.190 nan 0.000 0.438 69 E N 1.305 121.307 120.200 -0.329 0.000 2.174 69 E HA 0.374 4.724 4.350 0.000 0.000 0.282 69 E C -0.059 176.339 176.600 -0.336 0.000 0.992 69 E CA -0.774 55.275 56.400 -0.585 0.000 0.803 69 E CB 1.445 31.020 29.700 -0.207 0.000 1.090 69 E HN 0.668 nan 8.360 nan 0.000 0.396 70 I N 2.629 122.974 120.570 -0.375 0.000 2.429 70 I HA 0.120 4.290 4.170 0.000 0.000 0.247 70 I C 0.789 176.800 176.117 -0.176 0.000 1.099 70 I CA 0.855 62.011 61.300 -0.240 0.000 1.422 70 I CB -0.601 37.246 38.000 -0.256 0.000 1.112 70 I HN 0.593 nan 8.210 nan 0.000 0.430 71 D N -1.313 118.971 120.400 -0.193 0.000 2.759 71 D HA 0.247 4.887 4.640 0.000 0.000 0.321 71 D C 0.727 177.041 176.300 0.023 0.000 1.267 71 D CA -0.566 53.403 54.000 -0.052 0.000 0.933 71 D CB 1.518 42.321 40.800 0.004 0.000 1.431 71 D HN -0.270 nan 8.370 nan 0.000 0.504 72 R N -0.550 120.057 120.500 0.178 0.000 2.237 72 R HA -0.091 4.249 4.340 0.000 0.000 0.219 72 R C 0.918 177.391 176.300 0.288 0.000 1.080 72 R CA 1.103 57.334 56.100 0.218 0.000 0.995 72 R CB -0.092 30.319 30.300 0.185 0.000 0.875 72 R HN 0.424 nan 8.270 nan 0.000 0.462 73 H N -2.283 116.843 119.070 0.093 0.000 2.674 73 H HA 0.334 4.890 4.556 0.000 0.000 0.274 73 H C -0.076 175.318 175.328 0.110 0.000 1.121 73 H CA -0.334 55.790 56.048 0.126 0.000 1.132 73 H CB 0.146 29.973 29.762 0.107 0.000 1.606 73 H HN 0.017 nan 8.280 nan 0.000 0.558 74 I N 0.662 121.073 120.570 -0.265 0.000 2.692 74 I HA 0.550 4.720 4.170 0.000 0.000 0.293 74 I C -0.438 175.439 176.117 -0.400 0.000 1.200 74 I CA -0.889 60.230 61.300 -0.302 0.000 1.036 74 I CB 2.623 40.345 38.000 -0.463 0.000 1.258 74 I HN 0.282 nan 8.210 nan 0.000 0.421 75 G N 3.367 111.930 108.800 -0.395 0.000 2.690 75 G HA2 0.727 4.687 3.960 0.000 0.000 0.291 75 G HA3 0.727 4.687 3.960 0.000 0.000 0.291 75 G C -1.531 173.191 174.900 -0.297 0.000 1.403 75 G CA -0.641 43.954 45.100 -0.842 0.000 0.864 75 G HN 0.903 nan 8.290 nan 0.000 0.480 76 C N -0.728 118.429 119.300 -0.239 0.000 3.173 76 C HA 0.970 5.430 4.460 0.000 0.000 0.310 76 C C -0.026 174.959 174.990 -0.008 0.000 1.306 76 C CA -0.195 58.784 59.018 -0.064 0.000 1.426 76 C CB 1.072 28.765 27.740 -0.077 0.000 1.800 76 C HN 1.763 nan 8.230 nan 0.000 0.470 77 A N 3.679 126.512 122.820 0.021 0.000 2.355 77 A HA 0.927 5.247 4.320 0.000 0.000 0.324 77 A C -0.375 177.215 177.584 0.011 0.000 1.117 77 A CA -0.571 51.479 52.037 0.022 0.000 0.785 77 A CB 1.204 20.219 19.000 0.024 0.000 1.254 77 A HN 1.614 nan 8.150 nan 0.000 0.453 78 M N 0.299 119.903 119.600 0.006 0.000 2.662 78 M HA 0.845 5.325 4.480 0.000 0.000 0.310 78 M C -0.600 175.704 176.300 0.008 0.000 1.204 78 M CA -0.524 54.779 55.300 0.005 0.000 0.891 78 M CB 2.098 34.693 32.600 -0.008 0.000 1.732 78 M HN 0.589 nan 8.290 nan 0.000 0.467 79 S N 0.357 116.066 115.700 0.016 0.000 2.572 79 S HA 0.857 5.327 4.470 0.000 0.000 0.274 79 S C -0.430 174.185 174.600 0.025 0.000 1.150 79 S CA 0.603 58.812 58.200 0.014 0.000 0.944 79 S CB 1.421 64.625 63.200 0.006 0.000 1.071 79 S HN 1.689 nan 8.310 nan 0.000 0.479 80 G N 2.963 111.776 108.800 0.021 0.000 2.337 80 G HA2 -0.069 3.892 3.960 0.000 0.000 0.197 80 G HA3 -0.069 3.892 3.960 0.000 0.000 0.197 80 G C -1.242 173.674 174.900 0.026 0.000 1.238 80 G CA -0.590 44.526 45.100 0.028 0.000 1.119 80 G HN 1.024 nan 8.290 nan 0.000 0.514 81 L N 2.376 123.619 121.223 0.033 0.000 2.623 81 L HA 0.189 4.529 4.340 0.000 0.000 0.281 81 L C 2.373 179.262 176.870 0.033 0.000 1.150 81 L CA 0.491 55.350 54.840 0.033 0.000 0.965 81 L CB 0.084 42.168 42.059 0.041 0.000 1.303 81 L HN 0.875 nan 8.230 nan 0.000 0.467 82 T N -1.245 113.321 114.554 0.022 0.000 2.833 82 T HA -0.198 4.152 4.350 0.000 0.000 0.269 82 T C 1.880 176.590 174.700 0.016 0.000 1.054 82 T CA 0.894 63.002 62.100 0.014 0.000 1.135 82 T CB -0.021 68.853 68.868 0.010 0.000 0.869 82 T HN 0.618 nan 8.240 nan 0.000 0.466 83 A N 2.152 124.986 122.820 0.024 0.000 2.019 83 A HA -0.116 4.204 4.320 0.000 0.000 0.219 83 A C 2.064 179.675 177.584 0.045 0.000 1.164 83 A CA 1.652 53.706 52.037 0.028 0.000 0.644 83 A CB -0.789 18.228 19.000 0.029 0.000 0.805 83 A HN 0.420 nan 8.150 nan 0.000 0.449 84 D N -0.207 120.232 120.400 0.066 0.000 2.310 84 D HA 0.038 4.678 4.640 0.000 0.000 0.212 84 D C 1.835 178.168 176.300 0.054 0.000 0.965 84 D CA 1.179 55.259 54.000 0.134 0.000 0.879 84 D CB -0.123 40.793 40.800 0.194 0.000 0.921 84 D HN 0.462 nan 8.370 nan 0.000 0.510 85 A N 0.162 122.966 122.820 -0.027 0.000 2.218 85 A HA 0.010 4.330 4.320 0.000 0.000 0.209 85 A C 1.962 179.490 177.584 -0.093 0.000 1.168 85 A CA 0.064 52.028 52.037 -0.121 0.000 0.804 85 A CB 0.055 18.998 19.000 -0.094 0.000 0.834 85 A HN -0.065 nan 8.150 nan 0.000 0.482 86 R N 1.091 121.572 120.500 -0.032 0.000 2.094 86 R HA -0.150 4.190 4.340 0.000 0.000 0.239 86 R C 2.486 178.775 176.300 -0.018 0.000 1.137 86 R CA 1.999 58.088 56.100 -0.017 0.000 0.943 86 R CB -1.351 28.954 30.300 0.008 0.000 0.850 86 R HN 0.693 nan 8.270 nan 0.000 0.433 87 S N 0.142 115.843 115.700 0.002 0.000 2.428 87 S HA -0.063 4.407 4.470 0.000 0.000 0.230 87 S C 2.132 176.720 174.600 -0.021 0.000 1.014 87 S CA 0.887 59.103 58.200 0.027 0.000 0.957 87 S CB -0.209 63.051 63.200 0.099 0.000 0.784 87 S HN 0.196 nan 8.310 nan 0.000 0.499 88 M N 0.692 120.197 119.600 -0.159 0.000 2.175 88 M HA 0.012 4.492 4.480 0.000 0.000 0.264 88 M C 1.784 178.023 176.300 -0.101 0.000 1.063 88 M CA 1.142 56.295 55.300 -0.244 0.000 1.119 88 M CB -0.468 31.849 32.600 -0.473 0.000 1.377 88 M HN 0.296 nan 8.290 nan 0.000 0.415 89 I N 0.122 120.639 120.570 -0.089 0.000 2.233 89 I HA -0.195 3.975 4.170 0.000 0.000 0.243 89 I C 2.372 178.465 176.117 -0.039 0.000 1.093 89 I CA 1.454 62.712 61.300 -0.070 0.000 1.380 89 I CB -1.398 36.561 38.000 -0.069 0.000 1.067 89 I HN 0.262 nan 8.210 nan 0.000 0.413 90 E N 0.943 121.134 120.200 -0.015 0.000 2.070 90 E HA -0.316 4.034 4.350 0.000 0.000 0.197 90 E C 2.314 178.915 176.600 0.003 0.000 1.004 90 E CA 2.021 58.419 56.400 -0.004 0.000 0.805 90 E CB -0.477 29.233 29.700 0.017 0.000 0.744 90 E HN 0.580 nan 8.360 nan 0.000 0.451 91 H N -0.679 118.360 119.070 -0.051 0.000 2.353 91 H HA -0.017 4.539 4.556 0.000 0.000 0.300 91 H C 1.776 177.066 175.328 -0.064 0.000 1.090 91 H CA 2.251 58.272 56.048 -0.045 0.000 1.327 91 H CB -0.316 29.422 29.762 -0.039 0.000 1.383 91 H HN 0.237 nan 8.280 nan 0.000 0.508 92 A N 0.868 123.695 122.820 0.012 0.000 1.877 92 A HA -0.151 4.169 4.320 0.000 0.000 0.216 92 A C 2.433 179.943 177.584 -0.124 0.000 1.186 92 A CA 1.579 53.579 52.037 -0.062 0.000 0.620 92 A CB -0.507 18.452 19.000 -0.069 0.000 0.822 92 A HN 0.490 nan 8.150 nan 0.000 0.443 93 R N -1.020 119.418 120.500 -0.104 0.000 2.091 93 R HA -0.101 4.239 4.340 0.000 0.000 0.238 93 R C 2.299 178.536 176.300 -0.105 0.000 1.136 93 R CA 1.888 57.930 56.100 -0.097 0.000 0.959 93 R CB -0.800 29.455 30.300 -0.075 0.000 0.856 93 R HN 0.513 nan 8.270 nan 0.000 0.437 94 T N 0.692 115.167 114.554 -0.131 0.000 2.788 94 T HA -0.129 4.221 4.350 0.000 0.000 0.268 94 T C 1.878 176.468 174.700 -0.182 0.000 1.044 94 T CA 1.382 63.393 62.100 -0.149 0.000 1.139 94 T CB -0.195 68.579 68.868 -0.157 0.000 0.867 94 T HN 0.401 nan 8.240 nan 0.000 0.454 95 A N 1.287 123.958 122.820 -0.249 0.000 1.902 95 A HA 0.178 4.498 4.320 0.000 0.000 0.217 95 A C 2.612 180.150 177.584 -0.077 0.000 1.181 95 A CA 1.790 53.710 52.037 -0.196 0.000 0.623 95 A CB -1.022 17.835 19.000 -0.238 0.000 0.818 95 A HN 0.501 nan 8.150 nan 0.000 0.443 96 A N -0.573 122.202 122.820 -0.074 0.000 1.873 96 A HA 0.019 4.339 4.320 0.000 0.000 0.215 96 A C 2.240 179.841 177.584 0.030 0.000 1.186 96 A CA 1.755 53.788 52.037 -0.007 0.000 0.616 96 A CB -0.971 18.014 19.000 -0.025 0.000 0.823 96 A HN 0.370 nan 8.150 nan 0.000 0.442 97 V N -0.261 119.638 119.914 -0.026 0.000 2.295 97 V HA -0.236 3.884 4.120 0.000 0.000 0.246 97 V C 2.766 178.804 176.094 -0.093 0.000 1.049 97 V CA 2.521 64.797 62.300 -0.039 0.000 1.024 97 V CB -1.290 30.497 31.823 -0.060 0.000 0.648 97 V HN 0.605 nan 8.190 nan 0.000 0.447 98 T N -1.097 113.363 114.554 -0.156 0.000 2.684 98 T HA -0.293 4.057 4.350 0.000 0.000 0.267 98 T C 1.855 176.352 174.700 -0.338 0.000 1.036 98 T CA 2.231 64.124 62.100 -0.346 0.000 1.148 98 T CB -0.428 68.240 68.868 -0.333 0.000 0.863 98 T HN 0.732 nan 8.240 nan 0.000 0.436 99 H N 1.491 120.485 119.070 -0.127 0.000 2.387 99 H HA -0.063 4.493 4.556 0.000 0.000 0.299 99 H C 2.374 177.783 175.328 0.135 0.000 1.099 99 H CA 1.825 57.926 56.048 0.089 0.000 1.315 99 H CB -0.193 29.618 29.762 0.082 0.000 1.380 99 H HN 0.263 nan 8.280 nan 0.000 0.513 100 N N 0.176 118.951 118.700 0.125 0.000 2.142 100 N HA -0.150 4.590 4.740 0.000 0.000 0.186 100 N C 2.088 177.593 175.510 -0.009 0.000 1.023 100 N CA 1.234 54.339 53.050 0.090 0.000 0.852 100 N CB -0.210 38.319 38.487 0.070 0.000 0.998 100 N HN 0.423 nan 8.380 nan 0.000 0.424 101 L N 0.906 122.064 121.223 -0.108 0.000 2.042 101 L HA -0.153 4.187 4.340 0.000 0.000 0.210 101 L C 1.888 178.723 176.870 -0.059 0.000 1.076 101 L CA 1.667 56.432 54.840 -0.125 0.000 0.749 101 L CB -1.173 40.745 42.059 -0.236 0.000 0.893 101 L HN 0.160 nan 8.230 nan 0.000 0.432 102 Y N -1.505 118.679 120.300 -0.193 0.000 2.263 102 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 102 Y C 1.758 177.293 175.900 -0.608 0.000 1.130 102 Y CA 0.912 58.744 58.100 -0.447 0.000 1.179 102 Y CB -0.797 37.272 38.460 -0.651 0.000 0.998 102 Y HN 0.275 nan 8.280 nan 0.000 0.532 103 Y N -0.991 119.260 120.300 -0.083 0.000 2.500 103 Y HA 0.236 4.786 4.550 0.000 0.000 0.246 103 Y C 0.291 176.166 175.900 -0.042 0.000 1.146 103 Y CA -0.611 57.428 58.100 -0.102 0.000 1.230 103 Y CB 0.243 38.566 38.460 -0.229 0.000 1.214 103 Y HN -0.049 nan 8.280 nan 0.000 0.526 104 D N 2.203 122.658 120.400 0.091 0.000 2.697 104 D HA -0.213 4.427 4.640 0.000 0.000 0.238 104 D C -0.218 176.133 176.300 0.084 0.000 1.152 104 D CA 1.653 55.693 54.000 0.067 0.000 0.666 104 D CB -0.656 40.172 40.800 0.047 0.000 1.037 104 D HN 0.756 nan 8.370 nan 0.000 0.423 105 E N -1.621 118.647 120.200 0.114 0.000 2.435 105 E HA 0.469 4.819 4.350 0.000 0.000 0.277 105 E C -1.513 175.157 176.600 0.116 0.000 1.106 105 E CA -1.136 55.324 56.400 0.100 0.000 0.868 105 E CB 0.415 30.189 29.700 0.124 0.000 1.454 105 E HN -0.105 nan 8.360 nan 0.000 0.452 106 D N 0.975 121.376 120.400 0.000 0.000 2.225 106 D HA 0.295 4.935 4.640 0.000 0.000 0.248 106 D C -0.463 175.797 176.300 -0.066 0.000 1.096 106 D CA -0.395 53.529 54.000 -0.128 0.000 0.863 106 D CB 1.233 41.740 40.800 -0.488 0.000 1.156 106 D HN 0.467 nan 8.370 nan 0.000 0.450 107 I N 2.326 122.872 120.570 -0.039 0.000 2.683 107 I HA -0.045 4.125 4.170 0.000 0.000 0.286 107 I C 0.405 176.442 176.117 -0.133 0.000 1.175 107 I CA -0.054 61.011 61.300 -0.391 0.000 1.429 107 I CB 0.140 37.963 38.000 -0.295 0.000 1.371 107 I HN 0.207 nan 8.210 nan 0.000 0.569 108 N N 4.826 123.381 118.700 -0.242 0.000 2.458 108 N HA -0.004 4.736 4.740 0.000 0.000 0.258 108 N C 1.191 176.634 175.510 -0.112 0.000 1.219 108 N CA -0.406 52.572 53.050 -0.120 0.000 0.902 108 N CB 1.224 39.633 38.487 -0.130 0.000 1.076 108 N HN 0.533 nan 8.380 nan 0.000 0.455 109 V N 1.988 121.877 119.914 -0.043 0.000 2.324 109 V HA -0.268 3.852 4.120 0.000 0.000 0.250 109 V C 2.260 178.210 176.094 -0.240 0.000 1.060 109 V CA 1.677 63.939 62.300 -0.064 0.000 1.042 109 V CB -0.573 31.318 31.823 0.113 0.000 0.650 109 V HN 0.786 nan 8.190 nan 0.000 0.450 110 E N 0.329 120.398 120.200 -0.219 0.000 2.077 110 E HA -0.202 4.149 4.350 0.000 0.000 0.193 110 E C 2.393 178.685 176.600 -0.513 0.000 0.989 110 E CA 1.726 57.810 56.400 -0.526 0.000 0.800 110 E CB -0.066 29.558 29.700 -0.126 0.000 0.746 110 E HN 0.642 nan 8.360 nan 0.000 0.452 111 S N 1.637 117.157 115.700 -0.301 0.000 2.353 111 S HA -0.157 4.313 4.470 0.000 0.000 0.222 111 S C 1.896 176.326 174.600 -0.283 0.000 1.035 111 S CA 0.965 59.013 58.200 -0.254 0.000 1.025 111 S CB -0.440 62.631 63.200 -0.215 0.000 0.902 111 S HN 0.343 nan 8.310 nan 0.000 0.440 112 L N 1.944 122.997 121.223 -0.283 0.000 2.043 112 L HA -0.159 4.181 4.340 0.000 0.000 0.212 112 L C 2.046 178.726 176.870 -0.317 0.000 1.075 112 L CA 2.059 56.750 54.840 -0.247 0.000 0.752 112 L CB -1.936 39.984 42.059 -0.231 0.000 0.891 112 L HN 0.311 nan 8.230 nan 0.000 0.432 113 T N -0.186 114.058 114.554 -0.516 0.000 2.674 113 T HA -0.238 4.112 4.350 0.000 0.000 0.265 113 T C 1.727 175.975 174.700 -0.754 0.000 1.039 113 T CA 1.741 63.413 62.100 -0.713 0.000 1.150 113 T CB -0.186 67.946 68.868 -1.227 0.000 0.864 113 T HN 0.324 nan 8.240 nan 0.000 0.427 114 Q N 1.272 120.573 119.800 -0.831 0.000 2.135 114 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 114 Q C 2.390 178.280 176.000 -0.182 0.000 0.981 114 Q CA 1.984 57.506 55.803 -0.469 0.000 0.856 114 Q CB -0.828 27.779 28.738 -0.217 0.000 0.902 114 Q HN 0.441 nan 8.270 nan 0.000 0.425 115 S N -1.562 114.050 115.700 -0.148 0.000 2.368 115 S HA -0.086 4.384 4.470 0.000 0.000 0.225 115 S C 1.781 176.405 174.600 0.040 0.000 1.030 115 S CA 1.217 59.426 58.200 0.015 0.000 0.999 115 S CB -0.283 62.950 63.200 0.054 0.000 0.844 115 S HN 0.307 nan 8.310 nan 0.000 0.459 116 V N 0.977 120.858 119.914 -0.056 0.000 2.307 116 V HA -0.161 3.959 4.120 0.000 0.000 0.245 116 V C 2.554 178.575 176.094 -0.122 0.000 1.045 116 V CA 1.723 63.961 62.300 -0.103 0.000 1.024 116 V CB -0.980 30.765 31.823 -0.131 0.000 0.651 116 V HN 0.643 nan 8.190 nan 0.000 0.449 117 C N 0.240 119.485 119.300 -0.092 0.000 2.437 117 C HA -0.100 4.360 4.460 0.000 0.000 0.283 117 C C 2.317 177.336 174.990 0.048 0.000 1.424 117 C CA 0.422 59.449 59.018 0.015 0.000 1.782 117 C CB -1.257 26.552 27.740 0.115 0.000 1.833 117 C HN 0.577 nan 8.230 nan 0.000 0.532 118 D N 0.903 121.308 120.400 0.008 0.000 2.219 118 D HA -0.041 4.599 4.640 0.000 0.000 0.205 118 D C 2.066 178.377 176.300 0.019 0.000 0.970 118 D CA 0.881 54.894 54.000 0.021 0.000 0.851 118 D CB -0.184 40.627 40.800 0.019 0.000 0.943 118 D HN 0.467 nan 8.370 nan 0.000 0.488 119 L N 0.415 121.637 121.223 -0.003 0.000 2.072 119 L HA -0.053 4.287 4.340 0.000 0.000 0.205 119 L C 2.520 179.517 176.870 0.212 0.000 1.079 119 L CA 0.750 55.637 54.840 0.078 0.000 0.752 119 L CB -0.762 41.355 42.059 0.097 0.000 0.906 119 L HN -0.047 nan 8.230 nan 0.000 0.436 120 A N 1.350 124.338 122.820 0.281 0.000 1.900 120 A HA -0.308 4.012 4.320 0.000 0.000 0.250 120 A C 2.027 179.788 177.584 0.294 0.000 2.132 120 A CA 2.437 54.663 52.037 0.316 0.000 0.861 120 A CB -1.318 17.816 19.000 0.223 0.000 0.830 120 A HN 0.435 nan 8.150 nan 0.000 0.499 121 L N -0.639 120.708 121.223 0.208 0.000 2.650 121 L HA 0.009 4.349 4.340 0.000 0.000 0.235 121 L C 1.235 178.021 176.870 -0.141 0.000 1.149 121 L CA -0.012 54.889 54.840 0.101 0.000 0.887 121 L CB -0.347 41.685 42.059 -0.045 0.000 1.021 121 L HN 0.316 nan 8.230 nan 0.000 0.441 122 R N 1.205 121.720 120.500 0.025 0.000 4.980 122 R HA 0.102 4.442 4.340 0.000 0.000 0.190 122 R C -0.506 175.796 176.300 0.002 0.000 2.095 122 R CA 0.035 56.114 56.100 -0.036 0.000 1.717 122 R CB -0.558 29.747 30.300 0.008 0.000 1.337 122 R HN 0.172 nan 8.270 nan 0.000 0.820 126 R N 2.935 123.415 120.500 -0.033 0.000 2.608 126 R HA 0.277 4.617 4.340 0.000 0.000 0.277 126 R C -0.515 175.768 176.300 -0.028 0.000 1.341 126 R CA -0.640 55.436 56.100 -0.040 0.000 1.199 126 R CB 0.137 30.385 30.300 -0.086 0.000 1.156 126 R HN 0.090 nan 8.270 nan 0.000 0.558 127 L N 4.430 125.647 121.223 -0.009 0.000 2.257 127 L HA 0.507 4.847 4.340 0.000 0.000 0.290 127 L C -0.760 176.111 176.870 0.002 0.000 1.044 127 L CA -0.463 54.376 54.840 -0.001 0.000 0.810 127 L CB 1.022 43.083 42.059 0.002 0.000 1.193 127 L HN 0.830 nan 8.230 nan 0.000 0.425 128 M N 3.564 123.169 119.600 0.009 0.000 2.561 128 M HA 0.047 4.527 4.480 0.000 0.000 0.166 128 M C 0.428 176.741 176.300 0.022 0.000 0.894 128 M CA 0.200 55.493 55.300 -0.011 0.000 0.719 128 M CB 1.255 33.827 32.600 -0.046 0.000 2.677 128 M HN 0.704 nan 8.290 nan 0.000 0.376 129 S N 3.741 119.437 115.700 -0.006 0.000 2.419 129 S HA -0.055 4.415 4.470 0.000 0.000 0.235 129 S C 0.580 175.173 174.600 -0.013 0.000 1.019 129 S CA 1.202 59.406 58.200 0.006 0.000 0.982 129 S CB -0.186 63.007 63.200 -0.011 0.000 0.789 129 S HN 0.806 nan 8.310 nan 0.000 0.490 130 R N -0.634 119.794 120.500 -0.120 0.000 2.764 130 R HA 0.685 5.025 4.340 0.000 0.000 0.270 130 R C -3.698 172.261 176.300 -0.567 0.000 1.014 130 R CA -2.278 53.638 56.100 -0.308 0.000 0.904 130 R CB 0.145 30.317 30.300 -0.212 0.000 1.236 130 R HN -0.025 nan 8.270 nan 0.000 0.466 131 P HA 0.158 nan 4.420 nan 0.000 0.274 131 P C -0.876 176.150 177.300 -0.457 0.000 1.246 131 P CA -0.333 62.269 63.100 -0.830 0.000 0.795 131 P CB 0.293 31.481 31.700 -0.854 0.000 1.006 132 F N -0.187 119.679 119.950 -0.139 0.000 2.506 132 F HA 0.307 4.834 4.527 -0.000 0.000 0.351 132 F C 1.829 177.589 175.800 -0.066 0.000 1.136 132 F CA 0.356 58.312 58.000 -0.074 0.000 1.298 132 F CB 0.102 39.078 39.000 -0.040 0.000 1.145 132 F HN 0.282 nan 8.300 nan 0.000 0.593 133 G N 2.064 110.954 108.800 0.151 0.000 4.178 133 G HA2 0.441 4.401 3.960 0.000 0.000 0.287 133 G HA3 0.441 4.401 3.960 0.000 0.000 0.287 133 G C -1.236 173.716 174.900 0.087 0.000 1.293 133 G CA -0.175 44.974 45.100 0.081 0.000 1.393 133 G HN 0.543 nan 8.290 nan 0.000 0.623 134 V N -0.511 119.466 119.914 0.104 0.000 3.098 134 V HA 0.804 4.924 4.120 0.000 0.000 0.294 134 V C -1.065 175.068 176.094 0.066 0.000 1.351 134 V CA -0.378 61.962 62.300 0.067 0.000 0.999 134 V CB 1.934 33.779 31.823 0.037 0.000 1.104 134 V HN 0.666 nan 8.190 nan 0.000 0.438 135 A N 5.818 128.685 122.820 0.078 0.000 2.299 135 A HA 1.011 5.331 4.320 0.000 0.000 0.332 135 A C -1.283 176.360 177.584 0.097 0.000 1.131 135 A CA -0.736 51.375 52.037 0.123 0.000 0.844 135 A CB 1.472 20.619 19.000 0.245 0.000 1.251 135 A HN 0.981 nan 8.150 nan 0.000 0.486 136 L N 0.416 121.720 121.223 0.134 0.000 2.445 136 L HA 0.450 4.790 4.340 0.000 0.000 0.262 136 L C -1.233 175.738 176.870 0.168 0.000 0.974 136 L CA -0.323 54.573 54.840 0.092 0.000 0.822 136 L CB 2.070 44.133 42.059 0.007 0.000 1.339 136 L HN 0.563 nan 8.230 nan 0.000 0.409 137 L N 4.214 125.503 121.223 0.109 0.000 2.276 137 L HA 0.528 4.868 4.340 0.000 0.000 0.286 137 L C -0.663 176.265 176.870 0.097 0.000 1.024 137 L CA -0.316 54.597 54.840 0.121 0.000 0.826 137 L CB 1.545 43.635 42.059 0.051 0.000 1.211 137 L HN 0.462 nan 8.230 nan 0.000 0.422 138 I N 3.438 124.093 120.570 0.143 0.000 2.312 138 I HA 0.522 4.692 4.170 0.000 0.000 0.290 138 I C 0.204 176.421 176.117 0.166 0.000 1.008 138 I CA -0.064 61.296 61.300 0.100 0.000 1.226 138 I CB 1.643 39.674 38.000 0.052 0.000 1.371 138 I HN 0.602 nan 8.210 nan 0.000 0.468 139 A N 4.732 127.622 122.820 0.117 0.000 2.365 139 A HA 0.999 5.319 4.320 0.000 0.000 0.318 139 A C -0.131 177.544 177.584 0.152 0.000 1.091 139 A CA -0.352 51.780 52.037 0.158 0.000 0.763 139 A CB 1.621 20.715 19.000 0.158 0.000 1.248 139 A HN 0.835 nan 8.150 nan 0.000 0.442 140 G N 0.154 109.077 108.800 0.204 0.000 2.428 140 G HA2 0.516 4.476 3.960 0.000 0.000 0.304 140 G HA3 0.516 4.476 3.960 0.000 0.000 0.304 140 G C -1.793 173.276 174.900 0.281 0.000 1.303 140 G CA -0.446 44.777 45.100 0.205 0.000 0.825 140 G HN 1.159 nan 8.290 nan 0.000 0.484 141 H N 0.220 119.371 119.070 0.135 0.000 2.851 141 H HA 0.654 5.210 4.556 0.000 0.000 0.372 141 H C -1.757 173.608 175.328 0.062 0.000 1.158 141 H CA -0.089 55.963 56.048 0.007 0.000 1.159 141 H CB 2.666 32.301 29.762 -0.212 0.000 1.757 141 H HN 0.795 nan 8.280 nan 0.000 0.546 142 D N 1.724 121.711 120.400 -0.689 0.000 2.736 142 D HA 0.341 4.981 4.640 0.000 0.000 0.223 142 D C 0.441 176.404 176.300 -0.561 0.000 1.231 142 D CA -0.218 53.549 54.000 -0.388 0.000 0.818 142 D CB 1.113 41.839 40.800 -0.123 0.000 1.587 142 D HN 0.481 nan 8.370 nan 0.000 0.463 143 A N 1.571 124.235 122.820 -0.261 0.000 2.032 143 A HA -0.180 4.140 4.320 0.000 0.000 0.221 143 A C 1.181 178.688 177.584 -0.127 0.000 1.165 143 A CA 1.816 53.764 52.037 -0.148 0.000 0.645 143 A CB -0.804 18.167 19.000 -0.048 0.000 0.807 143 A HN 0.687 nan 8.150 nan 0.000 0.453 144 D N -1.355 118.972 120.400 -0.122 0.000 2.349 144 D HA 0.353 4.993 4.640 0.000 0.000 0.224 144 D C 1.010 177.271 176.300 -0.065 0.000 1.029 144 D CA 0.891 54.848 54.000 -0.072 0.000 0.879 144 D CB 0.299 41.068 40.800 -0.051 0.000 0.906 144 D HN 0.496 nan 8.370 nan 0.000 0.528 145 G N -0.952 107.705 108.800 -0.239 0.000 3.003 145 G HA2 0.270 4.230 3.960 0.000 0.000 0.243 145 G HA3 0.270 4.230 3.960 0.000 0.000 0.243 145 G C -1.385 173.383 174.900 -0.221 0.000 1.176 145 G CA -0.842 44.066 45.100 -0.320 0.000 0.812 145 G HN -0.033 nan 8.290 nan 0.000 0.584 146 Y N 1.529 121.964 120.300 0.225 0.000 2.544 146 Y HA 0.455 5.005 4.550 0.000 0.000 0.330 146 Y C 0.912 176.870 175.900 0.097 0.000 1.136 146 Y CA 0.514 58.739 58.100 0.210 0.000 1.417 146 Y CB 0.634 39.219 38.460 0.208 0.000 1.229 146 Y HN 0.221 nan 8.280 nan 0.000 0.532 147 Q N 2.591 122.526 119.800 0.224 0.000 2.397 147 Q HA 0.643 4.983 4.340 0.000 0.000 0.275 147 Q C -1.810 174.217 176.000 0.046 0.000 1.090 147 Q CA -1.247 54.593 55.803 0.062 0.000 0.809 147 Q CB 3.000 31.784 28.738 0.076 0.000 1.362 147 Q HN 0.555 nan 8.270 nan 0.000 0.431 148 L N 1.793 122.932 121.223 -0.140 0.000 2.381 148 L HA 0.662 5.002 4.340 0.000 0.000 0.274 148 L C -1.992 174.765 176.870 -0.188 0.000 0.988 148 L CA -0.156 54.657 54.840 -0.046 0.000 0.824 148 L CB 1.078 43.134 42.059 -0.005 0.000 1.263 148 L HN 0.530 nan 8.230 nan 0.000 0.410 149 F N 3.215 123.266 119.950 0.169 0.000 2.563 149 F HA 0.468 4.995 4.527 0.000 0.000 0.316 149 F C -0.326 175.651 175.800 0.294 0.000 1.076 149 F CA -0.520 57.627 58.000 0.244 0.000 0.921 149 F CB 1.738 40.821 39.000 0.138 0.000 1.209 149 F HN 0.509 nan 8.300 nan 0.000 0.462 150 H N 1.747 121.122 119.070 0.507 0.000 2.587 150 H HA 0.762 5.318 4.556 0.000 0.000 0.325 150 H C -1.499 174.049 175.328 0.365 0.000 1.012 150 H CA -0.844 55.409 56.048 0.342 0.000 1.213 150 H CB 1.226 31.182 29.762 0.324 0.000 1.431 150 H HN 0.792 nan 8.280 nan 0.000 0.492 151 A N 5.351 128.221 122.820 0.083 0.000 2.288 151 A HA 0.352 4.672 4.320 0.000 0.000 0.320 151 A C -0.388 177.109 177.584 -0.145 0.000 1.217 151 A CA -0.705 51.325 52.037 -0.011 0.000 0.840 151 A CB 0.912 19.915 19.000 0.004 0.000 1.179 151 A HN 0.873 nan 8.150 nan 0.000 0.504 152 E N 2.423 122.545 120.200 -0.130 0.000 2.243 152 E HA 0.352 4.702 4.350 0.000 0.000 0.260 152 E C -1.957 174.677 176.600 0.056 0.000 0.985 152 E CA -1.853 54.510 56.400 -0.063 0.000 0.858 152 E CB 1.180 30.839 29.700 -0.068 0.000 1.210 152 E HN 0.363 nan 8.360 nan 0.000 0.411 153 P HA -0.101 nan 4.420 nan 0.000 0.233 153 P C 1.123 178.502 177.300 0.132 0.000 1.167 153 P CA 0.772 63.957 63.100 0.142 0.000 0.770 153 P CB 0.189 31.945 31.700 0.093 0.000 0.837 154 S N -1.133 114.629 115.700 0.102 0.000 2.399 154 S HA 0.016 4.486 4.470 0.000 0.000 0.231 154 S C 1.887 176.560 174.600 0.120 0.000 1.022 154 S CA 1.433 59.697 58.200 0.106 0.000 0.983 154 S CB -1.329 61.920 63.200 0.082 0.000 0.803 154 S HN 0.274 nan 8.310 nan 0.000 0.480 155 G N 0.376 109.249 108.800 0.121 0.000 2.253 155 G HA2 -0.182 3.778 3.960 0.000 0.000 0.209 155 G HA3 -0.182 3.778 3.960 0.000 0.000 0.209 155 G C 0.300 175.276 174.900 0.127 0.000 0.997 155 G CA 0.294 45.469 45.100 0.125 0.000 0.640 155 G HN 1.272 nan 8.290 nan 0.000 0.496 156 T N -0.045 114.562 114.554 0.088 0.000 2.922 156 T HA 0.760 5.110 4.350 0.000 0.000 0.285 156 T C -0.141 174.617 174.700 0.097 0.000 1.005 156 T CA -0.001 62.109 62.100 0.017 0.000 1.061 156 T CB 1.424 70.268 68.868 -0.040 0.000 1.007 156 T HN 1.428 nan 8.240 nan 0.000 0.502 157 F N 0.618 120.555 119.950 -0.022 0.000 2.588 157 F HA 0.805 5.332 4.527 0.000 0.000 0.314 157 F C -1.745 174.108 175.800 0.089 0.000 1.069 157 F CA -1.723 56.312 58.000 0.059 0.000 0.931 157 F CB 1.110 40.125 39.000 0.026 0.000 1.260 157 F HN 0.565 nan 8.300 nan 0.000 0.465 158 Y N 0.961 121.471 120.300 0.350 0.000 2.536 158 Y HA 0.595 5.145 4.550 0.000 0.000 0.347 158 Y C -0.386 175.699 175.900 0.307 0.000 1.000 158 Y CA -1.047 57.166 58.100 0.188 0.000 1.051 158 Y CB 2.177 40.668 38.460 0.052 0.000 1.259 158 Y HN 0.757 nan 8.280 nan 0.000 0.468 159 R N 2.172 122.751 120.500 0.133 0.000 2.393 159 R HA 0.500 4.840 4.340 0.000 0.000 0.310 159 R C -1.952 174.199 176.300 -0.248 0.000 0.968 159 R CA -0.342 55.638 56.100 -0.201 0.000 0.867 159 R CB 0.686 30.744 30.300 -0.404 0.000 1.124 159 R HN 0.706 nan 8.270 nan 0.000 0.450 160 Y N 1.466 121.668 120.300 -0.163 0.000 2.602 160 Y HA 0.279 4.829 4.550 0.000 0.000 0.342 160 Y C 0.694 176.414 175.900 -0.299 0.000 1.029 160 Y CA -0.802 57.182 58.100 -0.193 0.000 1.080 160 Y CB 2.197 40.564 38.460 -0.154 0.000 1.284 160 Y HN 0.643 nan 8.280 nan 0.000 0.485 161 N N 0.372 118.889 118.700 -0.306 0.000 2.405 161 N HA 0.415 5.155 4.740 0.000 0.000 0.175 161 N C -0.719 174.465 175.510 -0.543 0.000 1.051 161 N CA 0.537 53.214 53.050 -0.622 0.000 0.899 161 N CB 0.551 38.107 38.487 -1.552 0.000 1.000 161 N HN 0.576 nan 8.380 nan 0.000 0.451 162 A N 0.234 122.839 122.820 -0.357 0.000 2.594 162 A HA 0.692 5.012 4.320 0.000 0.000 0.296 162 A C -1.602 175.859 177.584 -0.205 0.000 1.061 162 A CA -0.578 51.328 52.037 -0.218 0.000 0.689 162 A CB 1.586 20.466 19.000 -0.200 0.000 1.280 162 A HN -0.016 nan 8.150 nan 0.000 0.406 163 K N 0.132 120.379 120.400 -0.255 0.000 2.578 163 K HA 0.776 5.096 4.320 0.000 0.000 0.269 163 K C -1.501 174.897 176.600 -0.335 0.000 0.941 163 K CA 0.535 56.541 56.287 -0.469 0.000 0.847 163 K CB 1.925 33.909 32.500 -0.860 0.000 1.397 163 K HN 1.971 nan 8.250 nan 0.000 0.422 164 A N 4.098 126.712 122.820 -0.344 0.000 2.371 164 A HA 0.847 5.167 4.320 0.000 0.000 0.311 164 A C -0.909 176.511 177.584 -0.272 0.000 1.068 164 A CA -0.762 51.132 52.037 -0.237 0.000 0.744 164 A CB 0.370 19.277 19.000 -0.155 0.000 1.239 164 A HN 0.788 nan 8.150 nan 0.000 0.435 165 I N -0.697 119.746 120.570 -0.212 0.000 2.828 165 I HA 0.981 5.151 4.170 0.000 0.000 0.302 165 I C 0.238 176.300 176.117 -0.091 0.000 1.101 165 I CA -0.349 60.843 61.300 -0.181 0.000 1.031 165 I CB 2.261 40.145 38.000 -0.193 0.000 1.231 165 I HN 1.627 nan 8.210 nan 0.000 0.427 166 G N 3.056 111.823 108.800 -0.056 0.000 2.318 166 G HA2 -0.106 3.854 3.960 0.000 0.000 0.367 166 G HA3 -0.106 3.854 3.960 0.000 0.000 0.367 166 G C 0.283 175.168 174.900 -0.025 0.000 1.260 166 G CA 0.047 45.129 45.100 -0.030 0.000 1.055 166 G HN 1.263 nan 8.290 nan 0.000 0.484 167 S N -0.701 114.988 115.700 -0.018 0.000 2.353 167 S HA 0.118 4.588 4.470 0.000 0.000 0.222 167 S C 2.241 176.829 174.600 -0.020 0.000 1.035 167 S CA 2.315 60.507 58.200 -0.014 0.000 1.025 167 S CB -0.654 62.541 63.200 -0.010 0.000 0.902 167 S HN 2.199 nan 8.310 nan 0.000 0.440 168 G N 1.302 110.087 108.800 -0.025 0.000 3.379 168 G HA2 0.322 4.282 3.960 0.000 0.000 0.253 168 G HA3 0.322 4.282 3.960 0.000 0.000 0.253 168 G C 1.186 176.062 174.900 -0.040 0.000 1.262 168 G CA 0.357 45.440 45.100 -0.028 0.000 0.959 168 G HN 0.657 nan 8.290 nan 0.000 0.524 169 S N 1.774 117.444 115.700 -0.050 0.000 2.354 169 S HA -0.221 4.249 4.470 0.000 0.000 0.219 169 S C 2.154 176.713 174.600 -0.070 0.000 1.035 169 S CA 1.681 59.835 58.200 -0.076 0.000 1.037 169 S CB -0.348 62.799 63.200 -0.088 0.000 0.956 169 S HN 0.459 nan 8.310 nan 0.000 0.428 170 E N 2.700 122.870 120.200 -0.050 0.000 2.118 170 E HA -0.071 4.279 4.350 0.000 0.000 0.195 170 E C 2.104 178.684 176.600 -0.032 0.000 0.992 170 E CA 1.594 57.971 56.400 -0.039 0.000 0.804 170 E CB -1.565 28.121 29.700 -0.024 0.000 0.741 170 E HN 0.590 nan 8.360 nan 0.000 0.458 171 G N 1.524 110.307 108.800 -0.028 0.000 2.464 171 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 171 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 171 G C 1.876 176.761 174.900 -0.024 0.000 1.218 171 G CA 1.748 46.836 45.100 -0.021 0.000 0.794 171 G HN 0.518 nan 8.290 nan 0.000 0.542 172 A N -0.008 122.793 122.820 -0.032 0.000 2.032 172 A HA -0.137 4.183 4.320 0.000 0.000 0.221 172 A C 2.292 179.852 177.584 -0.041 0.000 1.165 172 A CA 2.424 54.440 52.037 -0.034 0.000 0.645 172 A CB -0.444 18.529 19.000 -0.045 0.000 0.807 172 A HN 0.444 nan 8.150 nan 0.000 0.453 173 Q N -0.105 119.661 119.800 -0.056 0.000 1.967 173 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 173 Q C 2.178 178.161 176.000 -0.028 0.000 0.985 173 Q CA 2.410 58.175 55.803 -0.064 0.000 0.839 173 Q CB -0.769 27.921 28.738 -0.081 0.000 0.906 173 Q HN 0.539 nan 8.270 nan 0.000 0.423 174 A N 0.169 122.978 122.820 -0.018 0.000 1.958 174 A HA -0.292 4.028 4.320 0.000 0.000 0.221 174 A C 2.034 179.623 177.584 0.009 0.000 1.178 174 A CA 2.097 54.133 52.037 -0.001 0.000 0.642 174 A CB -0.904 18.095 19.000 -0.002 0.000 0.816 174 A HN 0.539 nan 8.150 nan 0.000 0.453 175 E N 0.221 120.424 120.200 0.004 0.000 2.038 175 E HA -0.154 4.196 4.350 0.000 0.000 0.195 175 E C 1.826 178.445 176.600 0.032 0.000 1.000 175 E CA 1.527 57.935 56.400 0.013 0.000 0.803 175 E CB -0.458 29.245 29.700 0.004 0.000 0.750 175 E HN 0.611 nan 8.360 nan 0.000 0.448 176 L N 0.067 121.308 121.223 0.030 0.000 2.127 176 L HA -0.174 4.166 4.340 0.000 0.000 0.211 176 L C 2.391 179.327 176.870 0.110 0.000 1.089 176 L CA 0.435 55.315 54.840 0.067 0.000 0.757 176 L CB -0.478 41.596 42.059 0.024 0.000 0.899 176 L HN 0.271 nan 8.230 nan 0.000 0.434 177 L N 0.182 121.448 121.223 0.072 0.000 2.043 177 L HA -0.252 4.088 4.340 0.000 0.000 0.212 177 L C 2.328 179.266 176.870 0.112 0.000 1.075 177 L CA 1.883 56.776 54.840 0.088 0.000 0.752 177 L CB -1.171 40.919 42.059 0.051 0.000 0.891 177 L HN 0.485 nan 8.230 nan 0.000 0.432 178 N N -0.628 118.122 118.700 0.083 0.000 2.197 178 N HA -0.113 4.627 4.740 0.000 0.000 0.184 178 N C 1.627 177.181 175.510 0.074 0.000 1.030 178 N CA 0.707 53.797 53.050 0.067 0.000 0.851 178 N CB -0.148 38.363 38.487 0.040 0.000 1.003 178 N HN 0.268 nan 8.380 nan 0.000 0.430 179 E N 0.296 120.543 120.200 0.078 0.000 2.160 179 E HA -0.135 4.215 4.350 0.000 0.000 0.195 179 E C 0.720 177.368 176.600 0.081 0.000 0.991 179 E CA 0.436 56.876 56.400 0.066 0.000 0.810 179 E CB -0.129 29.610 29.700 0.065 0.000 0.742 179 E HN 0.376 nan 8.360 nan 0.000 0.466 185 T N -1.443 113.071 114.554 -0.066 0.000 2.940 185 T HA 0.443 4.793 4.350 0.000 0.000 0.288 185 T C 0.610 175.288 174.700 -0.036 0.000 1.033 185 T CA -0.705 61.367 62.100 -0.048 0.000 1.033 185 T CB 1.685 70.529 68.868 -0.039 0.000 1.079 185 T HN 0.475 nan 8.240 nan 0.000 0.496 186 L N 1.298 122.498 121.223 -0.038 0.000 1.990 186 L HA -0.036 4.304 4.340 0.000 0.000 0.213 186 L C 2.531 179.405 176.870 0.005 0.000 1.072 186 L CA 1.933 56.759 54.840 -0.023 0.000 0.755 186 L CB -0.895 41.149 42.059 -0.025 0.000 0.889 186 L HN 0.693 nan 8.230 nan 0.000 0.432 187 K N 0.008 120.409 120.400 0.001 0.000 2.059 187 K HA -0.228 4.092 4.320 0.000 0.000 0.212 187 K C 2.006 178.611 176.600 0.008 0.000 1.050 187 K CA 2.108 58.401 56.287 0.009 0.000 0.927 187 K CB -0.354 32.143 32.500 -0.006 0.000 0.714 187 K HN 0.599 nan 8.250 nan 0.000 0.447 188 E N 0.024 120.220 120.200 -0.006 0.000 2.051 188 E HA -0.150 4.200 4.350 0.000 0.000 0.192 188 E C 2.070 178.672 176.600 0.003 0.000 0.991 188 E CA 1.056 57.450 56.400 -0.009 0.000 0.799 188 E CB -0.145 29.537 29.700 -0.030 0.000 0.748 188 E HN 0.301 nan 8.360 nan 0.000 0.449 189 A N 1.694 124.520 122.820 0.009 0.000 1.902 189 A HA -0.263 4.057 4.320 0.000 0.000 0.217 189 A C 1.969 179.567 177.584 0.022 0.000 1.181 189 A CA 1.660 53.713 52.037 0.027 0.000 0.623 189 A CB -0.512 18.508 19.000 0.033 0.000 0.818 189 A HN 0.184 nan 8.150 nan 0.000 0.443 190 E N -0.607 119.610 120.200 0.029 0.000 2.033 190 E HA -0.227 4.123 4.350 0.000 0.000 0.199 190 E C 1.917 178.536 176.600 0.030 0.000 1.011 190 E CA 1.376 57.801 56.400 0.040 0.000 0.815 190 E CB -0.326 29.439 29.700 0.109 0.000 0.755 190 E HN 0.394 nan 8.360 nan 0.000 0.451 191 L N 0.573 121.813 121.223 0.029 0.000 1.989 191 L HA -0.197 4.143 4.340 0.000 0.000 0.211 191 L C 2.364 179.242 176.870 0.013 0.000 1.071 191 L CA 1.324 56.175 54.840 0.020 0.000 0.749 191 L CB -1.064 41.003 42.059 0.013 0.000 0.890 191 L HN 0.211 nan 8.230 nan 0.000 0.431 192 L N -0.946 120.285 121.223 0.014 0.000 1.990 192 L HA -0.227 4.113 4.340 0.000 0.000 0.213 192 L C 2.554 179.432 176.870 0.012 0.000 1.072 192 L CA 1.668 56.518 54.840 0.017 0.000 0.755 192 L CB -0.864 41.213 42.059 0.029 0.000 0.889 192 L HN 0.059 nan 8.230 nan 0.000 0.432 193 V N -0.764 119.155 119.914 0.008 0.000 2.252 193 V HA -0.319 3.801 4.120 0.000 0.000 0.249 193 V C 2.545 178.633 176.094 -0.010 0.000 1.056 193 V CA 1.794 64.090 62.300 -0.007 0.000 1.022 193 V CB -0.676 31.133 31.823 -0.024 0.000 0.641 193 V HN 0.438 nan 8.190 nan 0.000 0.445 194 L N 0.061 121.281 121.223 -0.006 0.000 2.081 194 L HA -0.216 4.124 4.340 0.000 0.000 0.212 194 L C 2.379 179.249 176.870 -0.001 0.000 1.080 194 L CA 2.116 56.954 54.840 -0.002 0.000 0.754 194 L CB -0.968 41.096 42.059 0.010 0.000 0.893 194 L HN 0.380 nan 8.230 nan 0.000 0.433 195 K N -0.686 119.714 120.400 0.001 0.000 1.980 195 K HA -0.158 4.162 4.320 0.000 0.000 0.208 195 K C 2.129 178.728 176.600 -0.002 0.000 1.043 195 K CA 1.578 57.866 56.287 0.001 0.000 0.938 195 K CB -0.196 32.307 32.500 0.004 0.000 0.724 195 K HN 0.151 nan 8.250 nan 0.000 0.438 196 I N 2.126 122.695 120.570 -0.002 0.000 2.194 196 I HA -0.300 3.870 4.170 0.000 0.000 0.246 196 I C 2.271 178.381 176.117 -0.012 0.000 1.093 196 I CA 1.205 62.501 61.300 -0.007 0.000 1.355 196 I CB -0.388 37.606 38.000 -0.009 0.000 1.046 196 I HN 0.221 nan 8.210 nan 0.000 0.413 197 L N 0.092 121.307 121.223 -0.014 0.000 1.990 197 L HA -0.308 4.032 4.340 0.000 0.000 0.213 197 L C 2.619 179.483 176.870 -0.011 0.000 1.072 197 L CA 1.803 56.634 54.840 -0.015 0.000 0.755 197 L CB -0.611 41.438 42.059 -0.016 0.000 0.889 197 L HN 0.248 nan 8.230 nan 0.000 0.432 198 K N -0.326 120.070 120.400 -0.007 0.000 2.074 198 K HA -0.263 4.057 4.320 0.000 0.000 0.209 198 K C 2.085 178.682 176.600 -0.005 0.000 1.048 198 K CA 1.717 58.001 56.287 -0.005 0.000 0.926 198 K CB -0.010 32.488 32.500 -0.002 0.000 0.713 198 K HN 0.401 nan 8.250 nan 0.000 0.444 199 Q N 0.010 119.806 119.800 -0.006 0.000 1.990 199 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 199 Q C 2.204 178.200 176.000 -0.008 0.000 0.980 199 Q CA 1.963 57.763 55.803 -0.006 0.000 0.832 199 Q CB -0.227 28.507 28.738 -0.006 0.000 0.897 199 Q HN 0.402 nan 8.270 nan 0.000 0.427 200 V N -1.736 118.171 119.914 -0.011 0.000 2.970 200 V HA -0.017 4.103 4.120 0.000 0.000 0.260 200 V C 1.184 177.271 176.094 -0.011 0.000 1.100 200 V CA 0.537 62.830 62.300 -0.012 0.000 1.122 200 V CB -0.596 31.216 31.823 -0.018 0.000 0.721 200 V HN 0.176 nan 8.190 nan 0.000 0.483 201 M N 1.172 120.766 119.600 -0.010 0.000 2.248 201 M HA 0.240 4.720 4.480 0.000 0.000 0.337 201 M C 0.662 176.959 176.300 -0.006 0.000 1.121 201 M CA 0.299 55.594 55.300 -0.008 0.000 1.155 201 M CB 0.440 33.036 32.600 -0.007 0.000 1.514 201 M HN 0.300 nan 8.290 nan 0.000 0.452 206 K N 1.859 122.258 120.400 -0.001 0.000 2.273 206 K HA 0.285 4.605 4.320 0.000 0.000 0.287 206 K C 0.110 176.710 176.600 0.000 0.000 1.089 206 K CA -0.334 55.953 56.287 -0.000 0.000 0.909 206 K CB 0.204 32.704 32.500 0.000 0.000 1.123 206 K HN 0.541 nan 8.250 nan 0.000 0.473 207 L N 6.341 127.564 121.223 -0.000 0.000 2.700 207 L HA -0.065 4.275 4.340 0.000 0.000 0.272 207 L C -0.230 176.641 176.870 0.003 0.000 1.176 207 L CA 0.501 55.342 54.840 0.001 0.000 0.961 207 L CB -0.053 42.005 42.059 -0.000 0.000 1.249 207 L HN 0.797 nan 8.230 nan 0.000 0.487 208 D N 4.542 124.945 120.400 0.004 0.000 2.687 208 D HA 0.137 4.777 4.640 0.000 0.000 0.264 208 D C -0.768 175.538 176.300 0.008 0.000 1.091 208 D CA -0.671 53.332 54.000 0.006 0.000 1.123 208 D CB 0.746 41.548 40.800 0.005 0.000 1.407 208 D HN 0.476 nan 8.370 nan 0.000 0.591 209 E N 0.631 120.838 120.200 0.011 0.000 1.814 209 E HA 0.390 4.740 4.350 0.000 0.000 0.264 209 E C 0.162 176.770 176.600 0.014 0.000 1.179 209 E CA -0.329 56.080 56.400 0.016 0.000 0.972 209 E CB -0.767 28.945 29.700 0.019 0.000 1.077 209 E HN 0.753 nan 8.360 nan 0.000 0.417 210 A N 2.830 125.652 122.820 0.002 0.000 2.949 210 A HA -0.251 4.069 4.320 0.000 0.000 0.630 210 A C -0.156 177.427 177.584 -0.002 0.000 1.930 210 A CA 1.237 53.273 52.037 -0.003 0.000 2.224 210 A CB -0.572 18.426 19.000 -0.004 0.000 1.806 210 A HN 0.857 nan 8.150 nan 0.000 0.605 211 Q N 0.011 119.803 119.800 -0.015 0.000 2.315 211 Q HA 0.756 5.096 4.340 0.000 0.000 0.273 211 Q C -1.373 174.584 176.000 -0.073 0.000 1.053 211 Q CA -0.768 55.021 55.803 -0.023 0.000 0.817 211 Q CB 1.371 30.103 28.738 -0.010 0.000 1.326 211 Q HN 0.863 nan 8.270 nan 0.000 0.423 212 L N 1.728 122.875 121.223 -0.127 0.000 2.313 212 L HA 0.809 5.149 4.340 0.000 0.000 0.268 212 L C -0.546 175.983 176.870 -0.568 0.000 1.010 212 L CA -0.605 54.034 54.840 -0.336 0.000 0.814 212 L CB 2.172 43.992 42.059 -0.398 0.000 1.304 212 L HN 0.959 nan 8.230 nan 0.000 0.441 213 S N -0.229 114.986 115.700 -0.808 0.000 2.633 213 S HA 0.634 5.104 4.470 0.000 0.000 0.271 213 S C -0.949 173.303 174.600 -0.579 0.000 1.112 213 S CA -0.764 56.974 58.200 -0.769 0.000 0.828 213 S CB 1.230 64.157 63.200 -0.455 0.000 1.086 213 S HN 1.009 nan 8.310 nan 0.000 0.461 214 C N 0.679 119.746 119.300 -0.389 0.000 3.292 214 C HA 0.936 5.396 4.460 0.000 0.000 0.369 214 C C -1.546 173.422 174.990 -0.038 0.000 1.664 214 C CA -0.665 58.276 59.018 -0.128 0.000 1.204 214 C CB 0.799 28.532 27.740 -0.012 0.000 1.978 214 C HN 1.384 nan 8.230 nan 0.000 0.435 215 I N 2.758 123.394 120.570 0.110 0.000 2.637 215 I HA 0.526 4.696 4.170 0.000 0.000 0.285 215 I C -0.578 175.702 176.117 0.272 0.000 1.222 215 I CA 0.432 61.869 61.300 0.228 0.000 1.067 215 I CB 1.564 39.790 38.000 0.377 0.000 1.279 215 I HN 1.232 nan 8.210 nan 0.000 0.441 216 T N 2.899 117.595 114.554 0.236 0.000 2.912 216 T HA 0.414 4.764 4.350 0.000 0.000 0.288 216 T C 0.937 175.750 174.700 0.189 0.000 1.030 216 T CA -0.721 61.551 62.100 0.287 0.000 1.020 216 T CB 2.629 71.573 68.868 0.127 0.000 1.056 216 T HN 0.718 nan 8.240 nan 0.000 0.480 217 K N 0.531 120.967 120.400 0.061 0.000 2.074 217 K HA -0.231 4.089 4.320 0.000 0.000 0.209 217 K C 2.144 178.717 176.600 -0.044 0.000 1.048 217 K CA 1.659 57.803 56.287 -0.238 0.000 0.926 217 K CB -0.113 32.088 32.500 -0.498 0.000 0.713 217 K HN 0.761 nan 8.250 nan 0.000 0.444 218 Q N 0.223 120.030 119.800 0.012 0.000 1.990 218 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 218 Q C 0.539 176.561 176.000 0.037 0.000 0.980 218 Q CA 2.255 58.071 55.803 0.022 0.000 0.832 218 Q CB 0.145 28.898 28.738 0.025 0.000 0.897 218 Q HN 0.397 nan 8.270 nan 0.000 0.427 219 D N -0.842 119.589 120.400 0.051 0.000 2.369 219 D HA 0.247 4.887 4.640 0.000 0.000 0.211 219 D C 0.452 176.805 176.300 0.088 0.000 1.077 219 D CA 0.667 54.700 54.000 0.056 0.000 0.842 219 D CB 0.775 41.597 40.800 0.037 0.000 0.947 219 D HN 0.509 nan 8.370 nan 0.000 0.509 220 G N 1.271 110.142 108.800 0.120 0.000 2.598 220 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 220 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 220 G C -0.420 174.609 174.900 0.215 0.000 1.302 220 G CA -0.519 44.692 45.100 0.185 0.000 0.903 220 G HN 0.276 nan 8.290 nan 0.000 0.575 221 F N 2.232 122.244 119.950 0.103 0.000 2.444 221 F HA 0.660 5.187 4.527 0.000 0.000 0.360 221 F C 0.377 176.227 175.800 0.083 0.000 1.106 221 F CA -0.309 57.743 58.000 0.087 0.000 1.170 221 F CB 0.640 39.678 39.000 0.062 0.000 1.113 221 F HN 0.342 nan 8.300 nan 0.000 0.521 222 K N 7.685 127.761 120.400 -0.539 0.000 2.371 222 K HA 0.484 4.804 4.320 0.000 0.000 0.251 222 K C -0.941 175.334 176.600 -0.542 0.000 0.934 222 K CA -0.638 55.425 56.287 -0.373 0.000 0.798 222 K CB 2.544 34.996 32.500 -0.080 0.000 1.204 222 K HN 0.649 nan 8.250 nan 0.000 0.427 223 I N 3.387 123.782 120.570 -0.290 0.000 2.330 223 I HA 0.241 4.411 4.170 0.000 0.000 0.289 223 I C 0.016 176.185 176.117 0.086 0.000 1.001 223 I CA -0.861 60.340 61.300 -0.166 0.000 1.193 223 I CB 0.588 38.553 38.000 -0.058 0.000 1.345 223 I HN 0.398 nan 8.210 nan 0.000 0.461 224 Y N 5.326 125.550 120.300 -0.127 0.000 2.721 224 Y HA -0.065 4.485 4.550 0.000 0.000 0.329 224 Y C 1.065 176.935 175.900 -0.050 0.000 1.211 224 Y CA -1.048 57.004 58.100 -0.079 0.000 1.512 224 Y CB 0.330 38.751 38.460 -0.066 0.000 1.249 224 Y HN 0.573 nan 8.280 nan 0.000 0.549 225 D N 2.503 122.959 120.400 0.093 0.000 2.357 225 D HA -0.042 4.598 4.640 0.000 0.000 0.242 225 D C 0.190 176.520 176.300 0.050 0.000 1.153 225 D CA -0.287 53.742 54.000 0.049 0.000 0.918 225 D CB 0.693 41.502 40.800 0.016 0.000 1.181 225 D HN 0.634 nan 8.370 nan 0.000 0.435 226 N N 0.560 119.282 118.700 0.037 0.000 2.060 226 N HA -0.253 4.487 4.740 0.000 0.000 0.195 226 N C 1.205 176.729 175.510 0.022 0.000 1.028 226 N CA 1.588 54.657 53.050 0.031 0.000 0.861 226 N CB -0.087 38.412 38.487 0.021 0.000 1.029 226 N HN 0.500 nan 8.380 nan 0.000 0.428 227 E N 0.958 121.162 120.200 0.008 0.000 2.097 227 E HA -0.193 4.157 4.350 0.000 0.000 0.196 227 E C 1.794 178.387 176.600 -0.011 0.000 1.000 227 E CA 1.065 57.463 56.400 -0.003 0.000 0.804 227 E CB -0.048 29.646 29.700 -0.011 0.000 0.740 227 E HN 0.311 nan 8.360 nan 0.000 0.454 228 K N -0.187 120.199 120.400 -0.023 0.000 2.148 228 K HA -0.101 4.219 4.320 0.000 0.000 0.204 228 K C 1.742 178.338 176.600 -0.006 0.000 1.050 228 K CA 1.556 57.807 56.287 -0.060 0.000 0.942 228 K CB 0.009 32.417 32.500 -0.153 0.000 0.724 228 K HN 0.091 nan 8.250 nan 0.000 0.446 229 T N 0.668 115.256 114.554 0.056 0.000 2.770 229 T HA -0.029 4.321 4.350 0.000 0.000 0.263 229 T C 1.866 176.594 174.700 0.046 0.000 1.039 229 T CA 1.037 63.193 62.100 0.092 0.000 1.142 229 T CB -0.307 68.618 68.868 0.094 0.000 0.868 229 T HN 0.381 nan 8.240 nan 0.000 0.435 230 A N 2.116 124.952 122.820 0.027 0.000 1.896 230 A HA -0.276 4.044 4.320 0.000 0.000 0.220 230 A C 2.154 179.744 177.584 0.010 0.000 1.206 230 A CA 2.110 54.155 52.037 0.015 0.000 0.647 230 A CB -0.761 18.243 19.000 0.007 0.000 0.828 230 A HN 0.610 nan 8.150 nan 0.000 0.455 231 E N -0.635 119.567 120.200 0.003 0.000 2.268 231 E HA -0.062 4.288 4.350 0.000 0.000 0.195 231 E C 1.867 178.469 176.600 0.003 0.000 0.995 231 E CA 0.691 57.089 56.400 -0.003 0.000 0.836 231 E CB -0.208 29.483 29.700 -0.015 0.000 0.763 231 E HN 0.650 nan 8.360 nan 0.000 0.491 232 L N 0.708 121.940 121.223 0.015 0.000 2.240 232 L HA 0.013 4.353 4.340 0.000 0.000 0.211 232 L C 1.497 178.381 176.870 0.023 0.000 1.106 232 L CA 0.124 54.979 54.840 0.026 0.000 0.793 232 L CB 0.014 42.109 42.059 0.061 0.000 0.927 232 L HN 0.078 nan 8.230 nan 0.000 0.446 236 E N 1.490 121.691 120.200 0.001 0.000 2.219 236 E HA -0.189 4.161 4.350 0.000 0.000 0.198 236 E C 1.724 178.325 176.600 0.001 0.000 0.998 236 E CA 1.222 57.622 56.400 -0.000 0.000 0.818 236 E CB 0.128 29.827 29.700 -0.001 0.000 0.741 236 E HN 0.354 nan 8.360 nan 0.000 0.477 237 L N 1.141 122.367 121.223 0.004 0.000 2.034 237 L HA -0.135 4.205 4.340 0.000 0.000 0.203 237 L C 2.428 179.299 176.870 0.002 0.000 1.074 237 L CA 1.899 56.742 54.840 0.004 0.000 0.748 237 L CB -0.805 41.258 42.059 0.007 0.000 0.905 237 L HN 0.107 nan 8.230 nan 0.000 0.439 238 K N 0.227 120.628 120.400 0.002 0.000 2.077 238 K HA -0.283 4.037 4.320 0.000 0.000 0.213 238 K C 1.777 178.377 176.600 -0.001 0.000 1.051 238 K CA 2.451 58.738 56.287 0.001 0.000 0.929 238 K CB -0.139 32.361 32.500 0.001 0.000 0.715 238 K HN 0.460 nan 8.250 nan 0.000 0.451 239 E N 0.229 120.428 120.200 -0.001 0.000 2.051 239 E HA -0.171 4.179 4.350 0.000 0.000 0.192 239 E C 1.969 178.567 176.600 -0.003 0.000 0.991 239 E CA 1.476 57.874 56.400 -0.003 0.000 0.799 239 E CB 0.037 29.735 29.700 -0.003 0.000 0.748 239 E HN 0.321 nan 8.360 nan 0.000 0.449 240 K N 0.535 120.933 120.400 -0.003 0.000 2.442 240 K HA -0.096 4.224 4.320 0.000 0.000 0.198 240 K C 1.768 178.366 176.600 -0.004 0.000 1.042 240 K CA 0.709 56.994 56.287 -0.004 0.000 0.958 240 K CB 0.108 32.606 32.500 -0.004 0.000 0.766 240 K HN 0.206 nan 8.250 nan 0.000 0.474 241 E N 0.396 120.594 120.200 -0.002 0.000 2.127 241 E HA -0.001 4.349 4.350 0.000 0.000 0.191 241 E C 1.777 178.376 176.600 -0.002 0.000 0.964 241 E CA 0.396 56.794 56.400 -0.002 0.000 0.832 241 E CB 0.121 29.820 29.700 -0.001 0.000 0.790 241 E HN 0.209 nan 8.360 nan 0.000 0.465 242 A N 1.210 124.029 122.820 -0.002 0.000 2.248 242 A HA 0.095 4.415 4.320 0.000 0.000 0.210 242 A C 1.894 179.477 177.584 -0.003 0.000 1.174 242 A CA 0.972 53.007 52.037 -0.002 0.000 0.750 242 A CB -0.265 18.733 19.000 -0.002 0.000 0.780 242 A HN 0.185 nan 8.150 nan 0.000 0.478 243 A N -1.046 121.772 122.820 -0.003 0.000 2.415 243 A HA 0.502 4.822 4.320 0.000 0.000 0.248 243 A C 0.362 177.944 177.584 -0.004 0.000 1.299 243 A CA 0.155 52.189 52.037 -0.004 0.000 0.899 243 A CB 0.061 19.058 19.000 -0.005 0.000 0.997 243 A HN 0.315 nan 8.150 nan 0.000 0.506 244 E N 0.000 120.198 120.200 -0.003 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440