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 2hve_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANCERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVGLKFM QASEDLLKEH DATA SEQUENCE YVDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGGD SVESAEKEIG LWFHPEELVD YTSCAQNWIY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.099 177.584 -0.808 0.000 1.274 2 A CA 0.000 51.326 52.037 -1.184 0.000 0.836 2 A CB 0.000 18.447 19.000 -0.921 0.000 0.831 3 N N -1.501 116.855 118.700 -0.575 0.000 5.634 3 N HA 0.038 4.778 4.740 -0.000 0.000 0.150 3 N C -0.282 175.142 175.510 -0.143 0.000 1.008 3 N CA 0.256 53.164 53.050 -0.237 0.000 1.120 3 N CB 0.668 39.085 38.487 -0.116 0.000 1.499 3 N HN 1.474 nan 8.380 nan 0.000 0.865 4 C N 0.934 120.184 119.300 -0.084 0.000 2.906 4 C HA 0.341 4.801 4.460 -0.000 0.000 0.274 4 C C 1.010 175.986 174.990 -0.023 0.000 1.257 4 C CA -0.423 58.562 59.018 -0.054 0.000 1.695 4 C CB -1.494 26.214 27.740 -0.054 0.000 1.958 4 C HN 0.645 nan 8.230 nan 0.000 0.619 5 E N 2.103 122.298 120.200 -0.008 0.000 2.481 5 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 5 E C -0.158 176.448 176.600 0.009 0.000 0.992 5 E CA 0.556 56.960 56.400 0.007 0.000 0.938 5 E CB 0.492 30.204 29.700 0.020 0.000 0.933 5 E HN 0.623 nan 8.360 nan 0.000 0.453 6 R N 2.085 122.588 120.500 0.005 0.000 2.854 6 R HA 0.453 4.793 4.340 -0.000 0.000 0.271 6 R C -0.644 175.665 176.300 0.015 0.000 0.996 6 R CA -0.779 55.323 56.100 0.003 0.000 0.961 6 R CB 2.272 32.568 30.300 -0.007 0.000 1.182 6 R HN 0.481 nan 8.270 nan 0.000 0.479 7 T N 0.413 114.979 114.554 0.020 0.000 2.901 7 T HA 0.495 4.845 4.350 -0.000 0.000 0.293 7 T C -1.691 173.076 174.700 0.113 0.000 1.084 7 T CA -0.555 61.579 62.100 0.057 0.000 1.008 7 T CB 0.983 69.855 68.868 0.007 0.000 1.170 7 T HN 0.335 nan 8.240 nan 0.000 0.509 8 F N 4.475 124.435 119.950 0.018 0.000 2.415 8 F HA 0.705 5.232 4.527 -0.000 0.000 0.348 8 F C -0.913 174.911 175.800 0.040 0.000 1.119 8 F CA -1.126 56.892 58.000 0.030 0.000 1.069 8 F CB 0.551 39.601 39.000 0.083 0.000 1.124 8 F HN 0.294 nan 8.300 nan 0.000 0.472 9 I N 5.568 125.708 120.570 -0.716 0.000 2.498 9 I HA 0.553 4.722 4.170 -0.000 0.000 0.290 9 I C -0.614 174.980 176.117 -0.872 0.000 1.032 9 I CA -0.846 60.119 61.300 -0.558 0.000 1.073 9 I CB 1.215 38.970 38.000 -0.409 0.000 1.251 9 I HN 0.709 nan 8.210 nan 0.000 0.426 10 A N 7.222 129.725 122.820 -0.528 0.000 2.343 10 A HA 0.794 5.114 4.320 -0.000 0.000 0.316 10 A C -0.574 176.919 177.584 -0.151 0.000 1.104 10 A CA -0.542 51.225 52.037 -0.449 0.000 0.768 10 A CB 1.056 19.769 19.000 -0.478 0.000 1.213 10 A HN 0.628 nan 8.150 nan 0.000 0.456 11 I N 2.899 123.405 120.570 -0.107 0.000 2.337 11 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 11 I C 0.454 176.575 176.117 0.006 0.000 1.046 11 I CA -0.199 61.096 61.300 -0.009 0.000 1.324 11 I CB 0.987 38.996 38.000 0.015 0.000 1.409 11 I HN 0.648 nan 8.210 nan 0.000 0.494 12 K N 7.237 127.663 120.400 0.043 0.000 2.120 12 K HA 0.191 4.511 4.320 -0.000 0.000 0.245 12 K C -1.575 175.047 176.600 0.037 0.000 1.024 12 K CA -1.274 55.026 56.287 0.021 0.000 0.906 12 K CB 0.292 32.850 32.500 0.097 0.000 1.051 12 K HN 0.225 nan 8.250 nan 0.000 0.491 13 P HA -0.227 nan 4.420 nan 0.000 0.216 13 P C 0.502 177.872 177.300 0.117 0.000 1.150 13 P CA 1.425 64.542 63.100 0.029 0.000 0.843 13 P CB 0.053 31.735 31.700 -0.030 0.000 0.787 14 D N -0.942 119.583 120.400 0.209 0.000 2.144 14 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 14 D C 2.195 178.561 176.300 0.110 0.000 0.978 14 D CA 1.631 55.738 54.000 0.178 0.000 0.833 14 D CB -1.554 39.374 40.800 0.212 0.000 0.961 14 D HN 0.154 nan 8.370 nan 0.000 0.470 15 G N 0.896 109.758 108.800 0.104 0.000 2.422 15 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 15 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 15 G C 1.890 176.809 174.900 0.032 0.000 1.146 15 G CA 1.093 46.225 45.100 0.054 0.000 0.769 15 G HN 0.302 nan 8.290 nan 0.000 0.547 16 V N 0.341 120.294 119.914 0.065 0.000 2.307 16 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 16 V C 2.924 179.052 176.094 0.058 0.000 1.045 16 V CA 1.720 64.067 62.300 0.078 0.000 1.024 16 V CB -0.419 31.503 31.823 0.165 0.000 0.651 16 V HN 0.289 nan 8.190 nan 0.000 0.449 17 Q N 0.131 119.971 119.800 0.066 0.000 2.170 17 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 17 Q C 2.095 178.115 176.000 0.032 0.000 0.976 17 Q CA 1.249 57.085 55.803 0.054 0.000 0.858 17 Q CB -0.171 28.605 28.738 0.063 0.000 0.907 17 Q HN 0.602 nan 8.270 nan 0.000 0.433 18 R N -0.710 119.805 120.500 0.024 0.000 2.388 18 R HA 0.172 4.512 4.340 -0.000 0.000 0.247 18 R C 0.748 177.029 176.300 -0.031 0.000 0.931 18 R CA 0.449 56.552 56.100 0.006 0.000 1.082 18 R CB 0.413 30.723 30.300 0.017 0.000 1.135 18 R HN 0.265 nan 8.270 nan 0.000 0.525 19 G N 1.259 110.037 108.800 -0.035 0.000 2.176 19 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 19 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 19 G C 0.358 175.190 174.900 -0.114 0.000 1.024 19 G CA -0.099 44.964 45.100 -0.060 0.000 0.755 19 G HN 0.334 nan 8.290 nan 0.000 0.507 20 L N -0.179 120.959 121.223 -0.141 0.000 2.700 20 L HA 0.218 4.557 4.340 -0.000 0.000 0.234 20 L C 2.419 179.202 176.870 -0.145 0.000 1.156 20 L CA -0.262 54.434 54.840 -0.240 0.000 0.946 20 L CB 0.391 42.243 42.059 -0.345 0.000 1.216 20 L HN 0.164 nan 8.230 nan 0.000 0.493 21 V N 0.679 120.542 119.914 -0.084 0.000 2.261 21 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 21 V C 2.585 178.664 176.094 -0.024 0.000 1.047 21 V CA 2.367 64.640 62.300 -0.045 0.000 1.015 21 V CB -0.942 30.842 31.823 -0.064 0.000 0.642 21 V HN 0.596 nan 8.190 nan 0.000 0.446 22 G N -0.469 108.307 108.800 -0.039 0.000 2.421 22 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 22 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 22 G C 1.487 176.390 174.900 0.005 0.000 1.171 22 G CA 1.051 46.146 45.100 -0.009 0.000 0.775 22 G HN 0.509 nan 8.290 nan 0.000 0.543 23 E N 0.844 121.014 120.200 -0.049 0.000 2.070 23 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 23 E C 2.402 179.015 176.600 0.022 0.000 1.004 23 E CA 1.129 57.501 56.400 -0.047 0.000 0.805 23 E CB -0.484 29.081 29.700 -0.225 0.000 0.744 23 E HN 0.518 nan 8.360 nan 0.000 0.451 24 I N -0.112 120.467 120.570 0.015 0.000 2.252 24 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 24 I C 2.337 178.581 176.117 0.211 0.000 1.102 24 I CA 0.885 62.255 61.300 0.117 0.000 1.385 24 I CB -0.198 37.857 38.000 0.092 0.000 1.064 24 I HN 0.139 nan 8.210 nan 0.000 0.414 25 I N 0.734 121.417 120.570 0.189 0.000 2.286 25 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 25 I C 2.585 178.853 176.117 0.251 0.000 1.115 25 I CA 1.374 62.853 61.300 0.299 0.000 1.392 25 I CB -0.363 37.805 38.000 0.279 0.000 1.065 25 I HN 0.203 nan 8.210 nan 0.000 0.418 26 K N 1.170 121.663 120.400 0.155 0.000 2.147 26 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 26 K C 2.281 178.920 176.600 0.066 0.000 1.049 26 K CA 1.227 57.580 56.287 0.110 0.000 0.936 26 K CB 0.019 32.562 32.500 0.072 0.000 0.722 26 K HN 0.220 nan 8.250 nan 0.000 0.446 27 R N -0.669 119.856 120.500 0.042 0.000 2.092 27 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 27 R C 2.198 178.374 176.300 -0.206 0.000 1.119 27 R CA 1.432 57.487 56.100 -0.074 0.000 0.970 27 R CB -0.263 29.981 30.300 -0.092 0.000 0.864 27 R HN 0.204 nan 8.270 nan 0.000 0.440 28 F N 1.150 120.940 119.950 -0.266 0.000 2.163 28 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 28 F C 2.382 178.015 175.800 -0.278 0.000 1.094 28 F CA 1.196 58.892 58.000 -0.507 0.000 1.290 28 F CB -0.132 37.959 39.000 -1.516 0.000 1.017 28 F HN 0.017 nan 8.300 nan 0.000 0.483 29 E N 0.156 120.422 120.200 0.109 0.000 2.038 29 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 29 E C 2.234 178.893 176.600 0.098 0.000 1.000 29 E CA 1.658 58.206 56.400 0.246 0.000 0.803 29 E CB -0.381 29.479 29.700 0.267 0.000 0.750 29 E HN 0.567 nan 8.360 nan 0.000 0.448 30 Q N 0.904 120.720 119.800 0.025 0.000 2.291 30 Q HA -0.174 4.166 4.340 -0.000 0.000 0.205 30 Q C 1.836 177.776 176.000 -0.101 0.000 0.970 30 Q CA 1.302 57.089 55.803 -0.027 0.000 0.876 30 Q CB -0.097 28.622 28.738 -0.032 0.000 0.935 30 Q HN -0.078 nan 8.270 nan 0.000 0.455 31 K N 0.606 120.907 120.400 -0.165 0.000 2.365 31 K HA 0.001 4.321 4.320 -0.000 0.000 0.199 31 K C 1.139 177.499 176.600 -0.399 0.000 1.045 31 K CA 1.440 57.536 56.287 -0.318 0.000 0.962 31 K CB -0.225 32.014 32.500 -0.437 0.000 0.759 31 K HN 0.479 nan 8.250 nan 0.000 0.469 32 G N -1.283 107.381 108.800 -0.227 0.000 2.195 32 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.224 32 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.224 32 G C -0.043 174.844 174.900 -0.022 0.000 0.990 32 G CA -0.038 44.963 45.100 -0.166 0.000 0.639 32 G HN 0.147 nan 8.290 nan 0.000 0.514 33 F N 1.348 121.381 119.950 0.139 0.000 2.496 33 F HA 0.531 5.058 4.527 -0.000 0.000 0.344 33 F C 1.224 177.304 175.800 0.466 0.000 1.155 33 F CA -0.300 57.874 58.000 0.289 0.000 1.302 33 F CB 0.563 39.736 39.000 0.287 0.000 1.159 33 F HN 0.169 nan 8.300 nan 0.000 0.595 34 R N 3.324 124.216 120.500 0.654 0.000 2.294 34 R HA 0.392 4.732 4.340 -0.000 0.000 0.319 34 R C -1.034 175.389 176.300 0.205 0.000 0.984 34 R CA -0.713 55.612 56.100 0.374 0.000 0.861 34 R CB 0.713 31.070 30.300 0.095 0.000 1.104 34 R HN 0.742 nan 8.270 nan 0.000 0.451 35 L N 5.943 127.116 121.223 -0.083 0.000 2.410 35 L HA 0.083 4.423 4.340 -0.000 0.000 0.273 35 L C 0.178 176.875 176.870 -0.288 0.000 1.144 35 L CA 0.037 54.446 54.840 -0.718 0.000 0.863 35 L CB 1.454 43.095 42.059 -0.697 0.000 1.140 35 L HN 0.722 nan 8.230 nan 0.000 0.463 36 V N 4.053 123.723 119.914 -0.407 0.000 2.911 36 V HA 0.298 4.418 4.120 -0.000 0.000 0.237 36 V C 0.793 176.737 176.094 -0.251 0.000 1.156 36 V CA 0.609 62.774 62.300 -0.226 0.000 1.180 36 V CB 0.766 32.448 31.823 -0.236 0.000 0.932 36 V HN 0.836 nan 8.190 nan 0.000 0.483 37 G N 0.259 108.802 108.800 -0.428 0.000 2.591 37 G HA2 0.648 4.608 3.960 -0.000 0.000 0.306 37 G HA3 0.648 4.608 3.960 -0.000 0.000 0.306 37 G C -2.193 172.569 174.900 -0.229 0.000 1.334 37 G CA -0.341 44.507 45.100 -0.420 0.000 0.981 37 G HN 0.047 nan 8.290 nan 0.000 0.491 38 L N 1.459 122.739 121.223 0.095 0.000 2.528 38 L HA 0.712 5.052 4.340 -0.000 0.000 0.267 38 L C -0.656 176.353 176.870 0.232 0.000 0.961 38 L CA -0.671 54.245 54.840 0.126 0.000 0.866 38 L CB 1.778 43.822 42.059 -0.025 0.000 1.248 38 L HN 0.817 nan 8.230 nan 0.000 0.404 39 K N 3.064 123.599 120.400 0.225 0.000 2.512 39 K HA 0.687 5.006 4.320 -0.000 0.000 0.263 39 K C -1.760 174.949 176.600 0.183 0.000 0.966 39 K CA -0.732 55.637 56.287 0.135 0.000 0.851 39 K CB 2.191 34.691 32.500 -0.001 0.000 1.395 39 K HN 0.232 nan 8.250 nan 0.000 0.440 40 F N 4.036 123.982 119.950 -0.007 0.000 2.467 40 F HA 0.619 5.146 4.527 -0.000 0.000 0.336 40 F C -0.957 174.838 175.800 -0.008 0.000 1.123 40 F CA -0.691 57.305 58.000 -0.007 0.000 0.964 40 F CB 1.551 40.546 39.000 -0.008 0.000 1.136 40 F HN 0.761 nan 8.300 nan 0.000 0.447 41 M N 3.702 123.084 119.600 -0.364 0.000 2.643 41 M HA 0.384 4.864 4.480 -0.000 0.000 0.276 41 M C -1.953 174.162 176.300 -0.309 0.000 1.200 41 M CA -0.971 54.159 55.300 -0.283 0.000 0.863 41 M CB 2.171 34.712 32.600 -0.099 0.000 1.711 41 M HN 0.510 nan 8.290 nan 0.000 0.492 42 Q N 1.877 121.523 119.800 -0.257 0.000 2.390 42 Q HA 0.709 5.049 4.340 -0.000 0.000 0.249 42 Q C -0.611 175.301 176.000 -0.146 0.000 0.996 42 Q CA -0.176 55.492 55.803 -0.225 0.000 0.899 42 Q CB 1.537 30.124 28.738 -0.251 0.000 1.216 42 Q HN 0.782 nan 8.270 nan 0.000 0.465 43 A N 3.104 125.873 122.820 -0.085 0.000 2.477 43 A HA 0.355 4.675 4.320 -0.000 0.000 0.246 43 A C 0.183 177.785 177.584 0.030 0.000 1.078 43 A CA -0.105 51.875 52.037 -0.094 0.000 0.770 43 A CB 0.328 19.300 19.000 -0.047 0.000 1.011 43 A HN 0.852 nan 8.150 nan 0.000 0.494 44 S N 1.607 117.277 115.700 -0.050 0.000 2.603 44 S HA 0.166 4.636 4.470 -0.000 0.000 0.268 44 S C 0.652 175.210 174.600 -0.070 0.000 1.317 44 S CA 0.171 58.379 58.200 0.013 0.000 1.012 44 S CB 0.625 63.773 63.200 -0.088 0.000 0.926 44 S HN 0.707 nan 8.310 nan 0.000 0.539 45 E N 0.889 120.944 120.200 -0.241 0.000 2.110 45 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 45 E C 1.141 177.668 176.600 -0.121 0.000 0.988 45 E CA 1.453 57.709 56.400 -0.241 0.000 0.804 45 E CB -0.202 29.294 29.700 -0.340 0.000 0.745 45 E HN 0.672 nan 8.360 nan 0.000 0.458 46 D N 0.971 121.300 120.400 -0.118 0.000 2.092 46 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 46 D C 1.996 178.233 176.300 -0.105 0.000 0.994 46 D CA 0.707 54.655 54.000 -0.086 0.000 0.828 46 D CB -0.426 40.319 40.800 -0.091 0.000 0.963 46 D HN 0.055 nan 8.370 nan 0.000 0.450 47 L N 0.689 121.800 121.223 -0.188 0.000 2.013 47 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 47 L C 2.129 178.854 176.870 -0.242 0.000 1.073 47 L CA 1.561 56.212 54.840 -0.315 0.000 0.753 47 L CB -0.695 41.043 42.059 -0.534 0.000 0.890 47 L HN 0.051 nan 8.230 nan 0.000 0.432 48 L N -0.957 120.178 121.223 -0.147 0.000 2.093 48 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 48 L C 2.591 179.568 176.870 0.178 0.000 1.085 48 L CA 1.230 56.082 54.840 0.020 0.000 0.755 48 L CB -0.507 41.586 42.059 0.056 0.000 0.904 48 L HN 0.248 nan 8.230 nan 0.000 0.435 49 K N -0.280 120.201 120.400 0.136 0.000 2.097 49 K HA -0.218 4.101 4.320 -0.000 0.000 0.205 49 K C 2.084 178.837 176.600 0.255 0.000 1.050 49 K CA 1.299 57.765 56.287 0.298 0.000 0.938 49 K CB 0.021 32.656 32.500 0.224 0.000 0.718 49 K HN 0.065 nan 8.250 nan 0.000 0.442 50 E N 0.349 120.610 120.200 0.103 0.000 2.072 50 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 50 E C 1.785 178.419 176.600 0.057 0.000 0.982 50 E CA 1.445 57.875 56.400 0.050 0.000 0.803 50 E CB -0.195 29.488 29.700 -0.028 0.000 0.755 50 E HN 0.327 nan 8.360 nan 0.000 0.453 51 H N -1.297 117.731 119.070 -0.070 0.000 2.321 51 H HA -0.183 4.373 4.556 -0.000 0.000 0.295 51 H C 0.599 175.871 175.328 -0.092 0.000 1.102 51 H CA 2.127 58.095 56.048 -0.134 0.000 1.266 51 H CB -0.185 29.445 29.762 -0.220 0.000 1.363 51 H HN 0.219 nan 8.280 nan 0.000 0.492 52 Y N -0.477 119.958 120.300 0.225 0.000 2.625 52 Y HA 0.157 4.707 4.550 -0.000 0.000 0.285 52 Y C 1.804 177.876 175.900 0.287 0.000 1.168 52 Y CA 0.055 58.321 58.100 0.276 0.000 1.250 52 Y CB 0.018 38.734 38.460 0.427 0.000 1.130 52 Y HN 0.149 nan 8.280 nan 0.000 0.526 53 V N 0.303 120.365 119.914 0.246 0.000 2.392 53 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 53 V C 1.477 177.582 176.094 0.019 0.000 1.059 53 V CA 2.418 64.775 62.300 0.095 0.000 1.051 53 V CB -0.004 31.842 31.823 0.039 0.000 0.658 53 V HN 0.320 nan 8.190 nan 0.000 0.455 54 D N -0.314 120.125 120.400 0.065 0.000 2.392 54 D HA -0.019 4.621 4.640 -0.000 0.000 0.228 54 D C 1.431 177.753 176.300 0.036 0.000 1.003 54 D CA 0.941 54.966 54.000 0.041 0.000 0.917 54 D CB -0.003 40.838 40.800 0.070 0.000 0.890 54 D HN 0.477 nan 8.370 nan 0.000 0.532 55 L N -0.095 121.162 121.223 0.056 0.000 2.858 55 L HA 0.137 4.477 4.340 -0.000 0.000 0.251 55 L C 1.937 178.618 176.870 -0.315 0.000 1.149 55 L CA -0.162 54.683 54.840 0.008 0.000 0.955 55 L CB 0.224 42.431 42.059 0.246 0.000 1.289 55 L HN -0.076 nan 8.230 nan 0.000 0.542 56 K N 0.351 120.367 120.400 -0.639 0.000 2.362 56 K HA -0.207 4.113 4.320 -0.000 0.000 0.202 56 K C 0.962 177.155 176.600 -0.678 0.000 1.045 56 K CA 1.806 57.348 56.287 -1.242 0.000 0.936 56 K CB -0.300 31.730 32.500 -0.783 0.000 0.747 56 K HN 0.361 nan 8.250 nan 0.000 0.467 57 D N 0.247 120.418 120.400 -0.380 0.000 2.358 57 D HA 0.008 4.648 4.640 -0.000 0.000 0.224 57 D C -0.207 175.968 176.300 -0.209 0.000 1.123 57 D CA -0.250 53.610 54.000 -0.234 0.000 0.833 57 D CB 0.198 40.906 40.800 -0.154 0.000 0.946 57 D HN 0.002 nan 8.370 nan 0.000 0.505 58 R N 1.223 121.547 120.500 -0.294 0.000 2.540 58 R HA 0.308 4.648 4.340 -0.000 0.000 0.287 58 R C -1.503 174.602 176.300 -0.324 0.000 0.980 58 R CA -1.752 54.105 56.100 -0.404 0.000 0.966 58 R CB 0.977 30.727 30.300 -0.916 0.000 1.106 58 R HN -0.062 nan 8.270 nan 0.000 0.480 59 P HA -0.107 nan 4.420 nan 0.000 0.220 59 P C 0.922 178.226 177.300 0.006 0.000 1.148 59 P CA 1.291 64.360 63.100 -0.052 0.000 0.803 59 P CB -0.018 31.703 31.700 0.035 0.000 0.782 60 F N -3.266 116.733 119.950 0.082 0.000 2.789 60 F HA 0.256 4.783 4.527 -0.000 0.000 0.300 60 F C 1.911 177.751 175.800 0.067 0.000 1.132 60 F CA -0.846 57.188 58.000 0.057 0.000 1.404 60 F CB -1.545 37.473 39.000 0.030 0.000 1.114 60 F HN -0.264 nan 8.300 nan 0.000 0.584 61 F N 2.282 122.056 119.950 -0.293 0.000 2.095 61 F HA -0.116 4.411 4.527 0.000 0.000 0.298 61 F C 2.374 178.172 175.800 -0.004 0.000 1.104 61 F CA 1.768 59.669 58.000 -0.164 0.000 1.232 61 F CB -0.714 38.156 39.000 -0.218 0.000 0.987 61 F HN 0.066 nan 8.300 nan 0.000 0.475 62 A N 0.105 122.934 122.820 0.017 0.000 1.902 62 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 62 A C 2.463 180.005 177.584 -0.069 0.000 1.181 62 A CA 1.648 53.655 52.037 -0.049 0.000 0.623 62 A CB -1.778 17.266 19.000 0.073 0.000 0.818 62 A HN 0.524 nan 8.150 nan 0.000 0.443 63 G N -0.281 108.526 108.800 0.013 0.000 2.403 63 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.216 63 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.216 63 G C 1.478 176.435 174.900 0.095 0.000 1.154 63 G CA 1.057 46.192 45.100 0.058 0.000 0.784 63 G HN 0.497 nan 8.290 nan 0.000 0.538 64 L N 1.040 122.309 121.223 0.077 0.000 1.990 64 L HA -0.100 4.240 4.340 -0.000 0.000 0.213 64 L C 2.875 179.751 176.870 0.011 0.000 1.072 64 L CA 1.745 56.645 54.840 0.099 0.000 0.755 64 L CB -0.694 41.354 42.059 -0.017 0.000 0.889 64 L HN 0.083 nan 8.230 nan 0.000 0.432 65 V N 0.127 119.930 119.914 -0.185 0.000 2.255 65 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 65 V C 2.666 178.748 176.094 -0.021 0.000 1.051 65 V CA 2.337 64.545 62.300 -0.154 0.000 1.018 65 V CB -0.835 30.774 31.823 -0.356 0.000 0.641 65 V HN 0.621 nan 8.190 nan 0.000 0.445 66 K N -0.319 120.081 120.400 0.000 0.000 2.009 66 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 66 K C 2.324 179.011 176.600 0.145 0.000 1.049 66 K CA 2.319 58.652 56.287 0.076 0.000 0.929 66 K CB -0.579 31.960 32.500 0.066 0.000 0.714 66 K HN 0.599 nan 8.250 nan 0.000 0.440 67 Y N 0.525 120.849 120.300 0.039 0.000 2.128 67 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 67 Y C 1.941 177.882 175.900 0.069 0.000 1.154 67 Y CA 1.690 59.818 58.100 0.046 0.000 1.149 67 Y CB -0.094 38.386 38.460 0.033 0.000 0.976 67 Y HN 0.043 nan 8.280 nan 0.000 0.505 68 M N -0.203 119.189 119.600 -0.347 0.000 2.446 68 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 68 M C 1.545 177.782 176.300 -0.105 0.000 1.066 68 M CA 1.663 56.749 55.300 -0.357 0.000 1.087 68 M CB -1.310 31.240 32.600 -0.082 0.000 1.406 68 M HN 0.552 nan 8.290 nan 0.000 0.459 69 H N -0.308 118.698 119.070 -0.107 0.000 2.575 69 H HA 0.095 4.651 4.556 -0.000 0.000 0.267 69 H C 1.749 177.043 175.328 -0.056 0.000 0.966 69 H CA 1.037 57.042 56.048 -0.072 0.000 1.165 69 H CB 0.439 30.169 29.762 -0.053 0.000 1.433 69 H HN 0.294 nan 8.280 nan 0.000 0.544 70 S N -1.470 114.185 115.700 -0.074 0.000 2.593 70 S HA 0.306 4.776 4.470 -0.000 0.000 0.217 70 S C 1.020 175.567 174.600 -0.088 0.000 0.966 70 S CA 0.206 58.373 58.200 -0.055 0.000 0.914 70 S CB 0.432 63.667 63.200 0.059 0.000 0.776 70 S HN 0.479 nan 8.310 nan 0.000 0.523 71 G N 1.074 109.794 108.800 -0.133 0.000 2.550 71 G HA2 0.568 4.528 3.960 -0.000 0.000 0.293 71 G HA3 0.568 4.528 3.960 -0.000 0.000 0.293 71 G C -3.556 171.248 174.900 -0.160 0.000 1.402 71 G CA -1.173 43.857 45.100 -0.117 0.000 0.784 71 G HN 0.082 nan 8.290 nan 0.000 0.482 72 P HA 0.511 nan 4.420 nan 0.000 0.276 72 P C -0.165 177.047 177.300 -0.147 0.000 1.244 72 P CA -0.390 62.532 63.100 -0.296 0.000 0.801 72 P CB 1.742 33.067 31.700 -0.626 0.000 1.006 73 V N -1.189 118.644 119.914 -0.136 0.000 3.001 73 V HA 0.584 4.704 4.120 -0.000 0.000 0.314 73 V C -0.517 175.637 176.094 0.100 0.000 1.099 73 V CA -1.077 61.223 62.300 0.001 0.000 0.989 73 V CB 1.947 33.761 31.823 -0.015 0.000 1.040 73 V HN 0.215 nan 8.190 nan 0.000 0.434 74 V N 2.914 122.905 119.914 0.128 0.000 2.333 74 V HA 0.741 4.861 4.120 -0.000 0.000 0.274 74 V C 0.758 176.823 176.094 -0.048 0.000 1.028 74 V CA 0.105 62.491 62.300 0.142 0.000 0.851 74 V CB 0.752 32.645 31.823 0.117 0.000 1.000 74 V HN 1.297 nan 8.190 nan 0.000 0.456 75 A N 7.636 130.432 122.820 -0.041 0.000 2.301 75 A HA 0.896 5.215 4.320 -0.000 0.000 0.298 75 A C -0.223 177.393 177.584 0.053 0.000 1.185 75 A CA -0.362 51.586 52.037 -0.149 0.000 0.830 75 A CB 0.441 19.433 19.000 -0.014 0.000 1.112 75 A HN 0.831 nan 8.150 nan 0.000 0.508 76 M N 2.152 121.635 119.600 -0.195 0.000 2.572 76 M HA 0.551 5.031 4.480 -0.000 0.000 0.299 76 M C -1.244 174.875 176.300 -0.302 0.000 1.205 76 M CA -0.811 54.378 55.300 -0.185 0.000 0.876 76 M CB 2.347 34.828 32.600 -0.199 0.000 1.728 76 M HN 0.265 nan 8.290 nan 0.000 0.458 77 V N 0.959 120.596 119.914 -0.461 0.000 2.540 77 V HA 0.548 4.668 4.120 -0.000 0.000 0.302 77 V C -1.653 174.161 176.094 -0.468 0.000 1.035 77 V CA -0.397 61.677 62.300 -0.377 0.000 0.873 77 V CB 1.871 33.410 31.823 -0.473 0.000 0.992 77 V HN 0.835 nan 8.190 nan 0.000 0.428 78 W N 2.037 123.204 121.300 -0.222 0.000 2.936 78 W HA 0.669 5.329 4.660 -0.000 0.000 0.338 78 W C -0.147 176.286 176.519 -0.143 0.000 1.121 78 W CA -0.411 56.828 57.345 -0.177 0.000 1.209 78 W CB 1.673 30.976 29.460 -0.261 0.000 1.420 78 W HN 0.548 nan 8.180 nan 0.000 0.516 79 E N 1.538 121.853 120.200 0.192 0.000 2.227 79 E HA 0.770 5.120 4.350 -0.000 0.000 0.268 79 E C -0.088 176.668 176.600 0.260 0.000 0.907 79 E CA -0.667 55.806 56.400 0.122 0.000 0.786 79 E CB 1.950 31.679 29.700 0.048 0.000 1.191 79 E HN 0.664 nan 8.360 nan 0.000 0.411 80 G N 1.766 110.700 108.800 0.224 0.000 2.352 80 G HA2 0.143 4.103 3.960 -0.000 0.000 0.302 80 G HA3 0.143 4.103 3.960 -0.000 0.000 0.302 80 G C -1.720 173.384 174.900 0.339 0.000 1.370 80 G CA -0.891 44.472 45.100 0.437 0.000 0.918 80 G HN 0.549 nan 8.290 nan 0.000 0.610 81 L N 1.495 122.970 121.223 0.420 0.000 2.559 81 L HA 0.325 4.665 4.340 -0.000 0.000 0.274 81 L C 1.321 178.370 176.870 0.299 0.000 1.205 81 L CA 0.619 55.632 54.840 0.288 0.000 0.907 81 L CB -0.402 41.860 42.059 0.338 0.000 1.153 81 L HN 0.694 nan 8.230 nan 0.000 0.490 82 N N 2.652 121.454 118.700 0.170 0.000 2.696 82 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 82 N C 1.215 176.799 175.510 0.124 0.000 1.090 82 N CA 0.994 54.123 53.050 0.132 0.000 0.716 82 N CB -0.717 37.847 38.487 0.128 0.000 1.020 82 N HN 0.603 nan 8.380 nan 0.000 0.548 83 V N -0.295 119.645 119.914 0.043 0.000 2.469 83 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 83 V C 2.104 178.084 176.094 -0.191 0.000 1.064 83 V CA 2.100 64.208 62.300 -0.322 0.000 1.066 83 V CB 0.027 31.513 31.823 -0.561 0.000 0.667 83 V HN 0.296 nan 8.190 nan 0.000 0.461 84 V N -0.184 119.694 119.914 -0.060 0.000 2.261 84 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 84 V C 2.498 178.596 176.094 0.006 0.000 1.047 84 V CA 2.680 64.971 62.300 -0.015 0.000 1.015 84 V CB -0.682 31.150 31.823 0.015 0.000 0.642 84 V HN 0.524 nan 8.190 nan 0.000 0.446 85 K N -0.094 120.322 120.400 0.026 0.000 2.044 85 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 85 K C 2.297 178.923 176.600 0.044 0.000 1.049 85 K CA 1.725 58.033 56.287 0.036 0.000 0.945 85 K CB -0.346 32.179 32.500 0.043 0.000 0.724 85 K HN 0.700 nan 8.250 nan 0.000 0.440 86 T N -1.969 112.631 114.554 0.077 0.000 2.904 86 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 86 T C 2.072 176.818 174.700 0.075 0.000 1.059 86 T CA 1.044 63.208 62.100 0.107 0.000 1.137 86 T CB -0.500 68.506 68.868 0.229 0.000 0.879 86 T HN 0.217 nan 8.240 nan 0.000 0.467 87 G N 1.544 110.367 108.800 0.038 0.000 2.440 87 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 87 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 87 G C 1.902 176.830 174.900 0.047 0.000 1.154 87 G CA 0.424 45.553 45.100 0.048 0.000 0.767 87 G HN 0.503 nan 8.290 nan 0.000 0.552 88 R N -0.401 120.115 120.500 0.026 0.000 2.092 88 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 88 R C 2.668 178.972 176.300 0.007 0.000 1.119 88 R CA 0.919 57.028 56.100 0.016 0.000 0.970 88 R CB -0.420 29.887 30.300 0.012 0.000 0.864 88 R HN 0.305 nan 8.270 nan 0.000 0.440 89 V N 1.331 121.247 119.914 0.002 0.000 2.343 89 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 89 V C 2.294 178.367 176.094 -0.035 0.000 1.051 89 V CA 1.758 64.052 62.300 -0.010 0.000 1.036 89 V CB -0.332 31.488 31.823 -0.005 0.000 0.654 89 V HN 0.329 nan 8.190 nan 0.000 0.451 90 M N -1.071 118.492 119.600 -0.063 0.000 2.159 90 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 90 M C 2.101 178.360 176.300 -0.069 0.000 1.063 90 M CA 1.735 56.960 55.300 -0.124 0.000 1.110 90 M CB -0.452 31.970 32.600 -0.297 0.000 1.374 90 M HN 0.257 nan 8.290 nan 0.000 0.411 91 L N -0.357 120.858 121.223 -0.013 0.000 2.093 91 L HA 0.035 4.374 4.340 -0.000 0.000 0.208 91 L C 1.463 178.347 176.870 0.022 0.000 1.085 91 L CA 1.806 56.667 54.840 0.036 0.000 0.755 91 L CB -1.205 40.887 42.059 0.055 0.000 0.904 91 L HN 0.526 nan 8.230 nan 0.000 0.435 92 G N -1.548 107.254 108.800 0.004 0.000 2.418 92 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.206 92 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.206 92 G C -0.562 174.341 174.900 0.006 0.000 1.202 92 G CA -0.582 44.517 45.100 -0.002 0.000 1.061 92 G HN 0.022 nan 8.290 nan 0.000 0.563 93 E N -0.225 119.978 120.200 0.005 0.000 2.239 93 E HA 0.550 4.900 4.350 -0.000 0.000 0.261 93 E C 1.594 178.201 176.600 0.012 0.000 1.016 93 E CA 0.047 56.451 56.400 0.007 0.000 0.882 93 E CB 0.878 30.578 29.700 0.001 0.000 1.190 93 E HN 0.479 nan 8.360 nan 0.000 0.415 94 T N 0.811 115.372 114.554 0.012 0.000 2.699 94 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 94 T C 0.930 175.623 174.700 -0.011 0.000 1.036 94 T CA 1.212 63.316 62.100 0.006 0.000 1.147 94 T CB -0.116 68.749 68.868 -0.006 0.000 0.862 94 T HN 0.219 nan 8.240 nan 0.000 0.446 95 N N 1.375 120.064 118.700 -0.017 0.000 2.414 95 N HA 0.141 4.881 4.740 -0.000 0.000 0.256 95 N C -2.213 173.289 175.510 -0.012 0.000 1.029 95 N CA -2.131 50.904 53.050 -0.023 0.000 0.948 95 N CB 1.876 40.347 38.487 -0.026 0.000 1.102 95 N HN -0.055 nan 8.380 nan 0.000 0.496 96 P HA -0.131 nan 4.420 nan 0.000 0.216 96 P C 0.877 178.170 177.300 -0.012 0.000 1.153 96 P CA 1.455 64.553 63.100 -0.004 0.000 0.858 96 P CB 0.209 31.910 31.700 0.003 0.000 0.789 97 A N -0.035 122.776 122.820 -0.015 0.000 1.948 97 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 97 A C 1.929 179.503 177.584 -0.016 0.000 1.177 97 A CA 2.206 54.233 52.037 -0.016 0.000 0.636 97 A CB -1.370 17.620 19.000 -0.015 0.000 0.815 97 A HN 0.143 nan 8.150 nan 0.000 0.449 98 D N -0.120 120.271 120.400 -0.014 0.000 2.347 98 D HA 0.064 4.704 4.640 -0.000 0.000 0.213 98 D C 0.261 176.553 176.300 -0.014 0.000 0.985 98 D CA 0.370 54.363 54.000 -0.012 0.000 0.879 98 D CB 0.025 40.820 40.800 -0.009 0.000 0.919 98 D HN 0.319 nan 8.370 nan 0.000 0.526 99 S N 1.484 117.174 115.700 -0.016 0.000 2.565 99 S HA 0.182 4.652 4.470 -0.000 0.000 0.274 99 S C 0.474 175.054 174.600 -0.033 0.000 1.309 99 S CA -0.578 57.610 58.200 -0.020 0.000 1.043 99 S CB 1.644 64.835 63.200 -0.016 0.000 0.939 99 S HN -0.053 nan 8.310 nan 0.000 0.504 100 K N 2.241 122.619 120.400 -0.038 0.000 2.144 100 K HA 0.377 4.696 4.320 -0.000 0.000 0.270 100 K C -2.713 173.848 176.600 -0.066 0.000 1.005 100 K CA -2.574 53.685 56.287 -0.046 0.000 0.932 100 K CB 0.010 32.485 32.500 -0.042 0.000 1.021 100 K HN 0.273 nan 8.250 nan 0.000 0.462 101 P HA -0.062 nan 4.420 nan 0.000 0.265 101 P C 0.807 178.046 177.300 -0.101 0.000 1.187 101 P CA 0.972 64.013 63.100 -0.099 0.000 0.766 101 P CB 0.379 32.028 31.700 -0.085 0.000 0.820 102 G N 1.097 109.818 108.800 -0.131 0.000 2.284 102 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.230 102 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.230 102 G C 0.372 175.204 174.900 -0.113 0.000 1.021 102 G CA 0.294 45.324 45.100 -0.116 0.000 0.619 102 G HN 0.850 nan 8.290 nan 0.000 0.510 103 T N -0.557 113.935 114.554 -0.103 0.000 2.882 103 T HA 0.691 5.041 4.350 -0.000 0.000 0.287 103 T C 1.737 176.393 174.700 -0.074 0.000 1.014 103 T CA -0.038 62.016 62.100 -0.077 0.000 1.049 103 T CB 1.613 70.451 68.868 -0.050 0.000 1.001 103 T HN 0.281 nan 8.240 nan 0.000 0.525 104 I N 0.793 121.368 120.570 0.009 0.000 2.163 104 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 104 I C 3.073 179.281 176.117 0.151 0.000 1.085 104 I CA 1.476 62.867 61.300 0.153 0.000 1.347 104 I CB -0.287 37.830 38.000 0.195 0.000 1.044 104 I HN 0.689 nan 8.210 nan 0.000 0.408 105 R N 0.345 120.895 120.500 0.084 0.000 2.090 105 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 105 R C 2.418 178.722 176.300 0.005 0.000 1.110 105 R CA 1.157 57.300 56.100 0.071 0.000 0.973 105 R CB -0.610 29.723 30.300 0.054 0.000 0.869 105 R HN 0.447 nan 8.270 nan 0.000 0.440 106 G N 1.318 110.092 108.800 -0.044 0.000 2.418 106 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 106 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 106 G C 0.833 175.644 174.900 -0.147 0.000 1.158 106 G CA 0.982 46.034 45.100 -0.080 0.000 0.771 106 G HN 0.211 nan 8.290 nan 0.000 0.545 107 D N -0.120 120.111 120.400 -0.282 0.000 2.194 107 D HA 0.031 4.671 4.640 -0.000 0.000 0.204 107 D C 1.428 177.421 176.300 -0.511 0.000 0.964 107 D CA 0.608 54.282 54.000 -0.542 0.000 0.846 107 D CB -0.091 40.087 40.800 -1.036 0.000 0.962 107 D HN 0.384 nan 8.370 nan 0.000 0.490 108 F N -0.115 119.837 119.950 0.004 0.000 2.706 108 F HA 0.209 4.736 4.527 -0.000 0.000 0.313 108 F C 0.788 176.596 175.800 0.013 0.000 1.096 108 F CA -0.744 57.263 58.000 0.011 0.000 1.219 108 F CB 0.300 39.311 39.000 0.018 0.000 1.051 108 F HN -0.017 nan 8.300 nan 0.000 0.568 109 C N -2.110 117.273 119.300 0.138 0.000 3.321 109 C HA 0.671 5.131 4.460 -0.000 0.000 0.329 109 C C 0.648 175.663 174.990 0.041 0.000 1.394 109 C CA -0.955 58.119 59.018 0.093 0.000 1.291 109 C CB 0.821 28.623 27.740 0.103 0.000 1.606 109 C HN 0.232 nan 8.230 nan 0.000 0.463 110 I N -0.053 120.532 120.570 0.025 0.000 3.873 110 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 110 I C 0.779 176.891 176.117 -0.009 0.000 1.186 110 I CA 0.286 61.589 61.300 0.004 0.000 1.362 110 I CB 0.068 38.070 38.000 0.003 0.000 1.432 110 I HN 0.777 nan 8.210 nan 0.000 0.454 111 Q N 1.047 120.836 119.800 -0.019 0.000 2.274 111 Q HA 0.235 4.575 4.340 -0.000 0.000 0.260 111 Q C 0.624 176.590 176.000 -0.057 0.000 0.974 111 Q CA -0.211 55.567 55.803 -0.041 0.000 0.876 111 Q CB 3.097 31.802 28.738 -0.055 0.000 1.297 111 Q HN 0.090 nan 8.270 nan 0.000 0.446 112 V N 3.654 123.526 119.914 -0.070 0.000 2.392 112 V HA -0.139 3.980 4.120 -0.000 0.000 0.249 112 V C 1.359 177.378 176.094 -0.124 0.000 1.059 112 V CA 2.759 65.005 62.300 -0.090 0.000 1.051 112 V CB -0.333 31.421 31.823 -0.115 0.000 0.658 112 V HN 0.966 nan 8.190 nan 0.000 0.455 113 G N -0.592 108.113 108.800 -0.158 0.000 2.920 113 G HA2 0.002 3.962 3.960 -0.000 0.000 0.208 113 G HA3 0.002 3.962 3.960 -0.000 0.000 0.208 113 G C 0.904 175.556 174.900 -0.413 0.000 1.159 113 G CA -0.169 44.785 45.100 -0.244 0.000 0.784 113 G HN 0.410 nan 8.290 nan 0.000 0.535 114 R N 0.888 121.244 120.500 -0.240 0.000 2.701 114 R HA 0.109 4.449 4.340 -0.000 0.000 0.281 114 R C -0.077 176.217 176.300 -0.009 0.000 1.367 114 R CA -0.350 55.637 56.100 -0.187 0.000 1.510 114 R CB 0.112 30.320 30.300 -0.154 0.000 1.306 114 R HN 0.379 nan 8.270 nan 0.000 0.682 115 N N 1.179 119.912 118.700 0.055 0.000 2.295 115 N HA -0.004 4.736 4.740 -0.000 0.000 0.221 115 N C 1.215 176.812 175.510 0.144 0.000 1.129 115 N CA -0.062 53.041 53.050 0.089 0.000 0.836 115 N CB -0.438 38.087 38.487 0.064 0.000 1.040 115 N HN 0.594 nan 8.380 nan 0.000 0.494 116 I N -4.216 116.463 120.570 0.182 0.000 3.700 116 I HA -0.365 3.805 4.170 -0.000 0.000 0.171 116 I C -0.439 175.768 176.117 0.149 0.000 0.373 116 I CA 1.346 62.747 61.300 0.167 0.000 1.250 116 I CB -1.484 36.593 38.000 0.130 0.000 1.079 116 I HN 0.248 nan 8.210 nan 0.000 0.249 117 I N -0.226 120.441 120.570 0.163 0.000 2.841 117 I HA 0.557 4.727 4.170 -0.000 0.000 0.298 117 I C -0.819 175.416 176.117 0.197 0.000 1.304 117 I CA -0.757 60.628 61.300 0.143 0.000 1.019 117 I CB 1.995 40.066 38.000 0.118 0.000 1.282 117 I HN 0.296 nan 8.210 nan 0.000 0.432 118 H N 4.698 123.816 119.070 0.080 0.000 2.622 118 H HA 0.850 5.406 4.556 -0.000 0.000 0.363 118 H C -0.907 174.467 175.328 0.077 0.000 1.151 118 H CA -0.312 55.821 56.048 0.141 0.000 1.184 118 H CB 2.154 32.052 29.762 0.227 0.000 1.643 118 H HN 0.709 nan 8.280 nan 0.000 0.531 119 G N 1.626 110.034 108.800 -0.654 0.000 2.638 119 G HA2 0.458 4.418 3.960 -0.000 0.000 0.302 119 G HA3 0.458 4.418 3.960 -0.000 0.000 0.302 119 G C -0.366 174.242 174.900 -0.487 0.000 1.365 119 G CA -0.590 44.263 45.100 -0.412 0.000 0.987 119 G HN 0.871 nan 8.290 nan 0.000 0.495 120 G N 0.445 109.195 108.800 -0.083 0.000 2.305 120 G HA2 0.323 4.283 3.960 -0.000 0.000 0.243 120 G HA3 0.323 4.283 3.960 -0.000 0.000 0.243 120 G C 0.654 175.562 174.900 0.015 0.000 1.288 120 G CA 0.451 45.592 45.100 0.069 0.000 0.901 120 G HN 0.694 nan 8.290 nan 0.000 0.516 121 D N -0.516 119.910 120.400 0.043 0.000 2.349 121 D HA 0.069 4.709 4.640 -0.000 0.000 0.215 121 D C 1.047 177.375 176.300 0.046 0.000 1.016 121 D CA 0.512 54.538 54.000 0.042 0.000 0.870 121 D CB 0.225 41.062 40.800 0.063 0.000 0.917 121 D HN 0.470 nan 8.370 nan 0.000 0.524 122 S N -2.088 113.643 115.700 0.051 0.000 2.615 122 S HA 0.322 4.792 4.470 -0.000 0.000 0.269 122 S C 0.601 175.230 174.600 0.048 0.000 1.161 122 S CA -0.549 57.678 58.200 0.045 0.000 0.817 122 S CB 1.381 64.607 63.200 0.042 0.000 1.131 122 S HN -0.193 nan 8.310 nan 0.000 0.467 123 V N 1.216 121.154 119.914 0.039 0.000 2.380 123 V HA -0.175 3.944 4.120 -0.000 0.000 0.251 123 V C 2.655 178.772 176.094 0.040 0.000 1.063 123 V CA 2.647 64.969 62.300 0.037 0.000 1.055 123 V CB -0.938 30.903 31.823 0.030 0.000 0.657 123 V HN 1.016 nan 8.190 nan 0.000 0.455 124 E N -0.501 119.721 120.200 0.037 0.000 2.086 124 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 124 E C 2.358 178.981 176.600 0.038 0.000 0.975 124 E CA 1.108 57.528 56.400 0.033 0.000 0.813 124 E CB -0.069 29.647 29.700 0.028 0.000 0.768 124 E HN 0.520 nan 8.360 nan 0.000 0.457 125 S N 0.404 116.131 115.700 0.045 0.000 2.370 125 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 125 S C 1.966 176.607 174.600 0.068 0.000 1.033 125 S CA 1.177 59.407 58.200 0.050 0.000 1.011 125 S CB -0.265 62.974 63.200 0.066 0.000 0.852 125 S HN 0.491 nan 8.310 nan 0.000 0.457 126 A N 1.375 124.248 122.820 0.088 0.000 1.897 126 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 126 A C 2.069 179.717 177.584 0.107 0.000 1.181 126 A CA 1.051 53.166 52.037 0.130 0.000 0.620 126 A CB -0.365 18.707 19.000 0.120 0.000 0.821 126 A HN 0.318 nan 8.150 nan 0.000 0.443 127 E N 0.053 120.295 120.200 0.070 0.000 2.072 127 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 127 E C 1.954 178.584 176.600 0.049 0.000 0.985 127 E CA 1.156 57.590 56.400 0.057 0.000 0.801 127 E CB -0.321 29.404 29.700 0.041 0.000 0.750 127 E HN 0.688 nan 8.360 nan 0.000 0.452 128 K N 1.122 121.544 120.400 0.038 0.000 2.063 128 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 128 K C 1.858 178.468 176.600 0.017 0.000 1.048 128 K CA 1.509 57.810 56.287 0.023 0.000 0.928 128 K CB 0.024 32.532 32.500 0.012 0.000 0.713 128 K HN 0.078 nan 8.250 nan 0.000 0.442 129 E N 0.303 120.507 120.200 0.007 0.000 2.106 129 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 129 E C 2.068 178.611 176.600 -0.094 0.000 0.984 129 E CA 1.086 57.441 56.400 -0.075 0.000 0.806 129 E CB -0.025 29.584 29.700 -0.151 0.000 0.750 129 E HN 0.342 nan 8.360 nan 0.000 0.458 130 I N 0.634 121.228 120.570 0.040 0.000 2.179 130 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 130 I C 2.524 178.761 176.117 0.199 0.000 1.088 130 I CA 1.219 62.621 61.300 0.171 0.000 1.357 130 I CB -0.473 37.600 38.000 0.122 0.000 1.051 130 I HN 0.166 nan 8.210 nan 0.000 0.409 131 G N 0.729 109.598 108.800 0.114 0.000 2.448 131 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 131 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 131 G C 1.608 176.549 174.900 0.068 0.000 1.127 131 G CA 0.432 45.590 45.100 0.097 0.000 0.766 131 G HN 0.230 nan 8.290 nan 0.000 0.552 132 L N -1.302 119.948 121.223 0.045 0.000 2.131 132 L HA 0.290 4.630 4.340 -0.000 0.000 0.206 132 L C 2.096 178.873 176.870 -0.155 0.000 1.087 132 L CA 1.097 55.898 54.840 -0.065 0.000 0.767 132 L CB -0.410 41.599 42.059 -0.083 0.000 0.917 132 L HN 0.350 nan 8.230 nan 0.000 0.441 133 W N -1.857 119.340 121.300 -0.171 0.000 2.812 133 W HA 0.225 4.885 4.660 -0.000 0.000 0.263 133 W C 0.321 176.601 176.519 -0.398 0.000 1.284 133 W CA -0.186 57.005 57.345 -0.257 0.000 1.430 133 W CB 0.059 29.397 29.460 -0.204 0.000 1.088 133 W HN -0.154 nan 8.180 nan 0.000 0.623 134 F N -1.309 118.672 119.950 0.052 0.000 2.593 134 F HA 0.385 4.912 4.527 -0.000 0.000 0.320 134 F C 0.059 175.793 175.800 -0.109 0.000 1.060 134 F CA -1.343 56.641 58.000 -0.027 0.000 0.940 134 F CB 1.156 40.204 39.000 0.079 0.000 1.268 134 F HN -0.372 nan 8.300 nan 0.000 0.475 135 H N 1.683 120.898 119.070 0.242 0.000 2.467 135 H HA 0.213 4.769 4.556 -0.000 0.000 0.331 135 H C -1.793 173.630 175.328 0.158 0.000 1.120 135 H CA -1.731 54.406 56.048 0.148 0.000 1.270 135 H CB 1.088 30.904 29.762 0.091 0.000 1.466 135 H HN 0.281 nan 8.280 nan 0.000 0.504 136 P HA -0.188 nan 4.420 nan 0.000 0.218 136 P C 0.607 177.979 177.300 0.119 0.000 1.146 136 P CA 1.250 64.431 63.100 0.135 0.000 0.813 136 P CB 0.308 32.064 31.700 0.092 0.000 0.778 137 E N -0.520 119.764 120.200 0.139 0.000 2.274 137 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 137 E C 1.673 178.349 176.600 0.128 0.000 0.996 137 E CA 0.735 57.199 56.400 0.106 0.000 0.840 137 E CB -0.623 29.125 29.700 0.080 0.000 0.772 137 E HN 0.435 nan 8.360 nan 0.000 0.491 138 E N 0.064 120.381 120.200 0.195 0.000 2.358 138 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 138 E C -0.062 176.628 176.600 0.151 0.000 1.010 138 E CA 0.095 56.628 56.400 0.221 0.000 0.856 138 E CB 0.124 30.047 29.700 0.373 0.000 0.795 138 E HN 0.237 nan 8.360 nan 0.000 0.504 139 L N 1.927 123.196 121.223 0.077 0.000 2.319 139 L HA 0.192 4.532 4.340 -0.000 0.000 0.280 139 L C -0.261 176.616 176.870 0.011 0.000 1.099 139 L CA -0.596 54.224 54.840 -0.032 0.000 0.828 139 L CB 1.095 43.108 42.059 -0.077 0.000 1.150 139 L HN -0.177 nan 8.230 nan 0.000 0.442 140 V N 1.882 121.808 119.914 0.020 0.000 2.394 140 V HA 0.208 4.327 4.120 -0.000 0.000 0.282 140 V C -0.337 175.848 176.094 0.152 0.000 1.031 140 V CA -0.546 61.810 62.300 0.094 0.000 0.881 140 V CB 1.781 33.669 31.823 0.109 0.000 0.982 140 V HN 0.669 nan 8.190 nan 0.000 0.451 141 D N 3.729 124.213 120.400 0.140 0.000 2.233 141 D HA 0.624 5.264 4.640 -0.000 0.000 0.240 141 D C -0.916 175.522 176.300 0.229 0.000 1.074 141 D CA -0.035 54.025 54.000 0.100 0.000 0.838 141 D CB 0.844 41.668 40.800 0.040 0.000 1.124 141 D HN 0.542 nan 8.370 nan 0.000 0.475 142 Y N -0.722 119.578 120.300 -0.000 0.000 2.725 142 Y HA 0.591 5.141 4.550 -0.000 0.000 0.333 142 Y C -1.406 174.509 175.900 0.025 0.000 1.242 142 Y CA -1.254 56.853 58.100 0.011 0.000 1.059 142 Y CB 0.722 39.188 38.460 0.010 0.000 1.306 142 Y HN 0.098 nan 8.280 nan 0.000 0.454 143 T N 1.445 116.056 114.554 0.094 0.000 2.779 143 T HA 0.421 4.771 4.350 -0.000 0.000 0.280 143 T C -0.402 174.372 174.700 0.123 0.000 0.987 143 T CA -0.727 61.387 62.100 0.023 0.000 0.966 143 T CB 1.322 70.217 68.868 0.046 0.000 0.933 143 T HN 0.803 nan 8.240 nan 0.000 0.442 144 S N 1.183 116.929 115.700 0.077 0.000 2.537 144 S HA -0.013 4.457 4.470 -0.000 0.000 0.286 144 S C 1.941 176.630 174.600 0.149 0.000 1.299 144 S CA -0.590 57.703 58.200 0.156 0.000 1.067 144 S CB -0.362 62.924 63.200 0.144 0.000 0.864 144 S HN 0.987 nan 8.310 nan 0.000 0.494 145 C N 3.751 123.146 119.300 0.159 0.000 2.422 145 C HA 0.258 4.718 4.460 -0.000 0.000 0.286 145 C C 1.913 177.011 174.990 0.180 0.000 1.412 145 C CA 0.362 59.467 59.018 0.145 0.000 1.786 145 C CB -1.989 25.828 27.740 0.128 0.000 1.835 145 C HN 0.875 nan 8.230 nan 0.000 0.533 146 A N -0.672 122.263 122.820 0.191 0.000 2.430 146 A HA 0.191 4.511 4.320 -0.000 0.000 0.243 146 A C 2.205 179.925 177.584 0.227 0.000 1.254 146 A CA 0.189 52.386 52.037 0.266 0.000 0.914 146 A CB -0.612 18.505 19.000 0.195 0.000 0.998 146 A HN 0.645 nan 8.150 nan 0.000 0.515 147 Q N 0.838 120.733 119.800 0.159 0.000 2.135 147 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 147 Q C 1.320 177.374 176.000 0.089 0.000 0.981 147 Q CA 2.095 57.989 55.803 0.153 0.000 0.856 147 Q CB -0.197 28.627 28.738 0.142 0.000 0.902 147 Q HN 0.872 nan 8.270 nan 0.000 0.425 148 N N -1.002 117.665 118.700 -0.054 0.000 2.289 148 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 148 N C 0.922 176.194 175.510 -0.396 0.000 1.016 148 N CA 1.175 54.057 53.050 -0.281 0.000 0.872 148 N CB -0.085 38.103 38.487 -0.498 0.000 0.973 148 N HN 0.355 nan 8.380 nan 0.000 0.433 149 W N 0.243 121.550 121.300 0.012 0.000 3.077 149 W HA 0.314 4.974 4.660 -0.000 0.000 0.266 149 W C 1.397 177.868 176.519 -0.080 0.000 1.300 149 W CA -0.307 57.023 57.345 -0.024 0.000 1.586 149 W CB 0.157 29.604 29.460 -0.022 0.000 1.103 149 W HN 0.005 nan 8.180 nan 0.000 0.652 150 I N -2.098 118.492 120.570 0.034 0.000 3.081 150 I HA 0.023 4.193 4.170 -0.000 0.000 0.274 150 I C -0.324 175.505 176.117 -0.480 0.000 1.178 150 I CA 0.441 61.589 61.300 -0.254 0.000 1.460 150 I CB 0.112 37.887 38.000 -0.376 0.000 1.137 150 I HN -0.261 nan 8.210 nan 0.000 0.443 151 Y N 1.384 121.689 120.300 0.008 0.000 2.462 151 Y HA 0.315 4.865 4.550 -0.000 0.000 0.346 151 Y C 0.359 176.231 175.900 -0.046 0.000 0.976 151 Y CA -1.609 56.484 58.100 -0.012 0.000 1.044 151 Y CB 1.025 39.480 38.460 -0.008 0.000 1.230 151 Y HN 0.018 nan 8.280 nan 0.000 0.455 152 E N 0.000 120.274 120.200 0.124 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.422 56.400 0.037 0.000 0.976 152 E CB 0.000 29.715 29.700 0.026 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440