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 2eay_1_B DATA FIRST_RESID 2 DATA SEQUENCE FKNLIWLKEV DSTQERLKEW NVSYGTALVA DRQTKXXXXX XXXXXXQEGG DATA SEQUENCE LYFSFLLNPK EFENLLQLPL VLGLSVSEAL EEITEIPFSL KWPNDVYFQE DATA SEQUENCE KKVSGVLCEL SKDKLIVGIG INVNQREIPE EIKDRATTLY EITGKDWDRK DATA SEQUENCE EVLLKVLKRI SENLKKFKEK SFKEFKGKIE SKXLYLGEEV KLLGEGKITG DATA SEQUENCE KLVGLSEKGG ALILTEEGIK EILSGEFSLR RS 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.782 175.800 -0.031 0.000 0.967 2 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 2 F CB 0.000 38.923 39.000 -0.129 0.000 1.145 3 K N 0.084 120.579 120.400 0.158 0.000 2.485 3 K HA 0.172 4.494 4.320 0.005 0.000 0.200 3 K C 0.160 176.821 176.600 0.102 0.000 1.344 3 K CA -0.240 56.108 56.287 0.102 0.000 0.948 3 K CB 0.366 32.904 32.500 0.063 0.000 1.454 3 K HN 0.300 nan 8.250 nan 0.000 0.502 4 N N 1.784 120.553 118.700 0.114 0.000 2.488 4 N HA 0.228 4.971 4.740 0.005 0.000 0.274 4 N C -1.259 174.323 175.510 0.119 0.000 1.111 4 N CA 0.185 53.297 53.050 0.105 0.000 0.974 4 N CB 0.477 39.022 38.487 0.097 0.000 1.089 4 N HN 0.046 nan 8.380 nan 0.000 0.465 5 L N 3.921 125.210 121.223 0.110 0.000 2.365 5 L HA 0.551 4.893 4.340 0.005 0.000 0.273 5 L C -0.357 176.601 176.870 0.146 0.000 1.000 5 L CA -0.717 54.196 54.840 0.122 0.000 0.819 5 L CB 1.776 43.924 42.059 0.150 0.000 1.284 5 L HN 0.400 nan 8.230 nan 0.000 0.418 6 I N 2.484 123.145 120.570 0.151 0.000 2.420 6 I HA 0.231 4.404 4.170 0.005 0.000 0.282 6 I C -1.138 175.115 176.117 0.227 0.000 1.019 6 I CA -0.253 61.153 61.300 0.175 0.000 1.130 6 I CB 1.524 39.623 38.000 0.164 0.000 1.262 6 I HN 0.543 nan 8.210 nan 0.000 0.454 7 W N 8.190 129.534 121.300 0.073 0.000 2.296 7 W HA 0.423 5.085 4.660 0.004 0.000 0.316 7 W C -1.486 175.085 176.519 0.086 0.000 1.022 7 W CA -0.635 56.755 57.345 0.076 0.000 1.324 7 W CB 1.306 30.792 29.460 0.043 0.000 1.227 7 W HN 0.215 nan 8.180 nan 0.000 0.409 8 L N 5.869 127.342 121.223 0.418 0.000 2.360 8 L HA 0.283 4.625 4.340 0.005 0.000 0.271 8 L C 1.498 178.588 176.870 0.366 0.000 1.057 8 L CA -0.237 54.801 54.840 0.330 0.000 0.803 8 L CB 1.414 43.627 42.059 0.255 0.000 1.207 8 L HN 0.391 nan 8.230 nan 0.000 0.445 9 K N 0.698 121.247 120.400 0.249 0.000 2.116 9 K HA -0.002 4.321 4.320 0.005 0.000 0.203 9 K C 0.222 176.926 176.600 0.173 0.000 1.052 9 K CA 0.866 57.276 56.287 0.205 0.000 0.952 9 K CB 0.542 33.116 32.500 0.123 0.000 0.729 9 K HN 0.558 nan 8.250 nan 0.000 0.446 10 E N 0.129 120.412 120.200 0.139 0.000 2.363 10 E HA 0.248 4.601 4.350 0.005 0.000 0.281 10 E C -1.760 174.878 176.600 0.062 0.000 0.953 10 E CA -0.680 55.773 56.400 0.088 0.000 0.778 10 E CB 2.078 31.815 29.700 0.061 0.000 1.220 10 E HN -0.063 nan 8.360 nan 0.000 0.431 11 V N 0.578 120.498 119.914 0.010 0.000 3.188 11 V HA 0.451 4.573 4.120 0.005 0.000 0.305 11 V C 0.263 176.307 176.094 -0.083 0.000 1.232 11 V CA -0.218 62.060 62.300 -0.036 0.000 1.043 11 V CB 1.582 33.370 31.823 -0.057 0.000 1.068 11 V HN 0.831 nan 8.190 nan 0.000 0.439 12 D N 1.936 122.270 120.400 -0.110 0.000 2.084 12 D HA 0.061 4.704 4.640 0.005 0.000 0.194 12 D C 0.929 177.145 176.300 -0.140 0.000 0.990 12 D CA 1.992 55.922 54.000 -0.117 0.000 0.826 12 D CB -0.264 40.463 40.800 -0.122 0.000 0.971 12 D HN 1.458 nan 8.370 nan 0.000 0.453 13 S N -2.394 113.214 115.700 -0.154 0.000 2.556 13 S HA 0.363 4.836 4.470 0.005 0.000 0.280 13 S C 0.658 175.169 174.600 -0.149 0.000 1.141 13 S CA -0.140 57.965 58.200 -0.160 0.000 0.883 13 S CB 1.088 64.196 63.200 -0.152 0.000 1.103 13 S HN 0.194 nan 8.310 nan 0.000 0.453 14 T N 0.243 114.723 114.554 -0.122 0.000 2.881 14 T HA -0.120 4.233 4.350 0.005 0.000 0.270 14 T C 1.562 176.193 174.700 -0.114 0.000 1.068 14 T CA 1.220 63.265 62.100 -0.092 0.000 1.131 14 T CB -0.454 68.387 68.868 -0.046 0.000 0.871 14 T HN 0.565 nan 8.240 nan 0.000 0.479 15 Q N 0.957 120.677 119.800 -0.134 0.000 2.050 15 Q HA -0.080 4.263 4.340 0.005 0.000 0.202 15 Q C 2.388 178.306 176.000 -0.136 0.000 0.980 15 Q CA 1.893 57.615 55.803 -0.135 0.000 0.840 15 Q CB -0.530 28.126 28.738 -0.138 0.000 0.898 15 Q HN 0.590 nan 8.270 nan 0.000 0.424 16 E N 0.615 120.721 120.200 -0.156 0.000 2.077 16 E HA -0.131 4.222 4.350 0.005 0.000 0.193 16 E C 1.933 178.383 176.600 -0.251 0.000 0.989 16 E CA 0.947 57.240 56.400 -0.179 0.000 0.800 16 E CB 0.070 29.662 29.700 -0.179 0.000 0.746 16 E HN 0.102 nan 8.360 nan 0.000 0.452 17 R N -0.296 120.021 120.500 -0.305 0.000 2.105 17 R HA -0.128 4.215 4.340 0.005 0.000 0.239 17 R C 2.029 178.158 176.300 -0.285 0.000 1.135 17 R CA 0.844 56.652 56.100 -0.487 0.000 0.967 17 R CB -0.687 29.367 30.300 -0.410 0.000 0.861 17 R HN 0.243 nan 8.270 nan 0.000 0.442 18 L N 1.094 122.245 121.223 -0.121 0.000 2.478 18 L HA -0.013 4.330 4.340 0.005 0.000 0.223 18 L C 1.944 178.795 176.870 -0.031 0.000 1.140 18 L CA 1.405 56.234 54.840 -0.017 0.000 0.842 18 L CB -0.179 41.881 42.059 0.002 0.000 0.953 18 L HN 0.036 nan 8.230 nan 0.000 0.452 19 K N -0.944 119.404 120.400 -0.086 0.000 2.137 19 K HA -0.078 4.245 4.320 0.005 0.000 0.202 19 K C 1.741 178.308 176.600 -0.054 0.000 1.052 19 K CA 0.895 57.143 56.287 -0.066 0.000 0.961 19 K CB 0.279 32.728 32.500 -0.085 0.000 0.741 19 K HN 0.177 nan 8.250 nan 0.000 0.452 20 E N -0.532 119.600 120.200 -0.114 0.000 2.057 20 E HA -0.032 4.321 4.350 0.005 0.000 0.190 20 E C -0.174 176.492 176.600 0.109 0.000 0.969 20 E CA 0.592 56.947 56.400 -0.076 0.000 0.812 20 E CB 0.135 29.693 29.700 -0.238 0.000 0.777 20 E HN 0.135 nan 8.360 nan 0.000 0.455 21 W N 2.757 124.055 121.300 -0.002 0.000 2.358 21 W HA 0.299 4.962 4.660 0.004 0.000 0.307 21 W C -0.350 176.167 176.519 -0.002 0.000 1.203 21 W CA -1.295 56.051 57.345 0.001 0.000 1.279 21 W CB -0.906 28.559 29.460 0.009 0.000 1.264 21 W HN -0.018 nan 8.180 nan 0.000 0.474 22 N N 1.322 120.144 118.700 0.203 0.000 2.483 22 N HA 0.266 5.008 4.740 0.005 0.000 0.264 22 N C -0.583 174.979 175.510 0.086 0.000 1.197 22 N CA 0.051 53.160 53.050 0.098 0.000 0.927 22 N CB 0.954 39.471 38.487 0.050 0.000 1.065 22 N HN 0.001 nan 8.380 nan 0.000 0.461 23 V N 0.810 120.755 119.914 0.052 0.000 2.962 23 V HA 0.422 4.544 4.120 0.005 0.000 0.313 23 V C -0.037 176.035 176.094 -0.036 0.000 1.099 23 V CA -0.907 61.421 62.300 0.048 0.000 0.971 23 V CB 2.022 33.910 31.823 0.109 0.000 1.028 23 V HN 0.799 nan 8.190 nan 0.000 0.430 24 S N 1.866 117.551 115.700 -0.025 0.000 2.672 24 S HA 0.672 5.145 4.470 0.005 0.000 0.276 24 S C -0.621 173.963 174.600 -0.027 0.000 1.207 24 S CA -0.514 57.628 58.200 -0.097 0.000 1.002 24 S CB 0.648 63.834 63.200 -0.024 0.000 0.998 24 S HN 0.403 nan 8.310 nan 0.000 0.542 25 Y N 0.718 121.068 120.300 0.084 0.000 2.550 25 Y HA 0.398 4.949 4.550 0.002 0.000 0.343 25 Y C 1.970 177.895 175.900 0.041 0.000 1.245 25 Y CA 1.027 59.175 58.100 0.079 0.000 1.462 25 Y CB -0.326 38.160 38.460 0.044 0.000 1.340 25 Y HN 1.177 nan 8.280 nan 0.000 0.604 26 G N 0.733 109.635 108.800 0.169 0.000 2.176 26 G HA2 -0.265 3.698 3.960 0.005 0.000 0.253 26 G HA3 -0.265 3.698 3.960 0.005 0.000 0.253 26 G C 0.127 175.186 174.900 0.265 0.000 0.979 26 G CA 0.229 45.337 45.100 0.013 0.000 0.641 26 G HN 0.687 nan 8.290 nan 0.000 0.530 27 T N 1.178 115.917 114.554 0.308 0.000 2.767 27 T HA 0.705 5.057 4.350 0.005 0.000 0.284 27 T C 0.254 175.155 174.700 0.334 0.000 0.973 27 T CA 0.504 62.770 62.100 0.277 0.000 0.996 27 T CB 1.725 70.703 68.868 0.184 0.000 0.927 27 T HN 1.278 nan 8.240 nan 0.000 0.456 28 A N 3.599 126.554 122.820 0.224 0.000 2.304 28 A HA 0.736 5.059 4.320 0.005 0.000 0.323 28 A C -0.484 177.172 177.584 0.120 0.000 1.195 28 A CA -0.698 51.430 52.037 0.152 0.000 0.826 28 A CB 0.503 19.425 19.000 -0.129 0.000 1.184 28 A HN 0.877 nan 8.150 nan 0.000 0.496 29 L N 4.381 125.698 121.223 0.157 0.000 2.262 29 L HA 0.586 4.929 4.340 0.005 0.000 0.288 29 L C -0.979 175.919 176.870 0.048 0.000 1.035 29 L CA -0.421 54.490 54.840 0.119 0.000 0.820 29 L CB 0.972 43.122 42.059 0.152 0.000 1.204 29 L HN 0.480 nan 8.230 nan 0.000 0.424 30 V N 3.788 123.645 119.914 -0.095 0.000 2.732 30 V HA 0.905 5.028 4.120 0.005 0.000 0.310 30 V C 0.099 176.044 176.094 -0.248 0.000 1.053 30 V CA -0.472 61.618 62.300 -0.350 0.000 0.957 30 V CB 1.472 32.622 31.823 -1.123 0.000 1.018 30 V HN 0.852 nan 8.190 nan 0.000 0.452 31 A N 1.127 123.853 122.820 -0.157 0.000 2.488 31 A HA 0.618 4.941 4.320 0.005 0.000 0.298 31 A C 0.026 177.751 177.584 0.234 0.000 1.044 31 A CA -0.452 51.637 52.037 0.087 0.000 0.693 31 A CB 1.497 20.556 19.000 0.099 0.000 1.272 31 A HN 0.719 nan 8.150 nan 0.000 0.402 32 D N 0.291 120.907 120.400 0.359 0.000 2.224 32 D HA 0.030 4.673 4.640 0.005 0.000 0.205 32 D C 0.753 177.273 176.300 0.366 0.000 0.965 32 D CA 1.351 55.584 54.000 0.388 0.000 0.852 32 D CB 0.283 41.286 40.800 0.338 0.000 0.947 32 D HN 0.599 nan 8.370 nan 0.000 0.494 33 R N -0.387 120.263 120.500 0.250 0.000 2.663 33 R HA 0.252 4.595 4.340 0.005 0.000 0.267 33 R C -1.609 174.640 176.300 -0.084 0.000 1.038 33 R CA -0.573 55.584 56.100 0.095 0.000 0.886 33 R CB 1.329 31.678 30.300 0.082 0.000 1.249 33 R HN -0.200 nan 8.270 nan 0.000 0.463 34 Q N 0.969 120.595 119.800 -0.290 0.000 2.353 34 Q HA 0.237 4.580 4.340 0.005 0.000 0.268 34 Q C 0.269 176.158 176.000 -0.185 0.000 1.045 34 Q CA -0.518 55.130 55.803 -0.259 0.000 0.811 34 Q CB 2.542 31.041 28.738 -0.398 0.000 1.305 34 Q HN 0.863 nan 8.270 nan 0.000 0.447 35 T N -1.150 113.329 114.554 -0.124 0.000 3.023 35 T HA 0.082 4.434 4.350 0.005 0.000 0.266 35 T C 0.468 175.110 174.700 -0.097 0.000 1.093 35 T CA 0.729 62.774 62.100 -0.091 0.000 1.129 35 T CB 0.383 69.213 68.868 -0.064 0.000 0.899 35 T HN 0.507 nan 8.240 nan 0.000 0.491 49 E N 0.042 120.284 120.200 0.070 0.000 2.222 49 E HA 0.585 4.938 4.350 0.005 0.000 0.272 49 E C 0.600 177.245 176.600 0.074 0.000 0.982 49 E CA 0.846 57.297 56.400 0.085 0.000 0.842 49 E CB 1.317 31.050 29.700 0.054 0.000 1.144 49 E HN 0.435 nan 8.360 nan 0.000 0.397 50 G N 1.296 110.147 108.800 0.085 0.000 2.316 50 G HA2 -0.138 3.824 3.960 0.005 0.000 0.203 50 G HA3 -0.138 3.824 3.960 0.005 0.000 0.203 50 G C 0.600 175.526 174.900 0.043 0.000 0.999 50 G CA -0.171 44.961 45.100 0.053 0.000 0.649 50 G HN 0.799 nan 8.290 nan 0.000 0.489 51 G N -0.359 108.477 108.800 0.060 0.000 2.562 51 G HA2 0.662 4.625 3.960 0.005 0.000 0.275 51 G HA3 0.662 4.625 3.960 0.005 0.000 0.275 51 G C -0.703 173.970 174.900 -0.377 0.000 1.196 51 G CA -0.046 44.954 45.100 -0.166 0.000 0.908 51 G HN 1.116 nan 8.290 nan 0.000 0.524 52 L N 0.468 121.248 121.223 -0.737 0.000 2.372 52 L HA 0.662 5.005 4.340 0.005 0.000 0.274 52 L C -1.722 174.698 176.870 -0.750 0.000 0.988 52 L CA -1.095 53.449 54.840 -0.494 0.000 0.833 52 L CB 1.137 43.082 42.059 -0.189 0.000 1.236 52 L HN 0.483 nan 8.230 nan 0.000 0.410 53 Y N 5.837 126.156 120.300 0.031 0.000 2.425 53 Y HA 0.769 5.322 4.550 0.004 0.000 0.344 53 Y C -0.515 175.410 175.900 0.041 0.000 0.969 53 Y CA -0.907 57.181 58.100 -0.020 0.000 1.052 53 Y CB 1.777 40.198 38.460 -0.066 0.000 1.215 53 Y HN 0.539 nan 8.280 nan 0.000 0.451 54 F N -1.363 118.548 119.950 -0.065 0.000 2.678 54 F HA 0.878 5.407 4.527 0.004 0.000 0.308 54 F C -1.112 174.650 175.800 -0.064 0.000 1.118 54 F CA -1.154 56.779 58.000 -0.111 0.000 0.959 54 F CB 1.453 40.331 39.000 -0.203 0.000 1.305 54 F HN 0.283 nan 8.300 nan 0.000 0.443 55 S N 1.193 116.937 115.700 0.074 0.000 2.599 55 S HA 0.914 5.386 4.470 0.005 0.000 0.287 55 S C -1.511 173.202 174.600 0.188 0.000 1.105 55 S CA -0.678 57.481 58.200 -0.069 0.000 0.899 55 S CB 2.180 65.315 63.200 -0.108 0.000 1.100 55 S HN 0.905 nan 8.310 nan 0.000 0.482 56 F N -0.725 119.278 119.950 0.088 0.000 2.713 56 F HA 0.703 5.232 4.527 0.004 0.000 0.311 56 F C -2.005 173.906 175.800 0.186 0.000 1.141 56 F CA -1.385 56.732 58.000 0.194 0.000 0.939 56 F CB 0.566 39.770 39.000 0.340 0.000 1.325 56 F HN 0.352 nan 8.300 nan 0.000 0.453 57 L N 2.805 124.322 121.223 0.490 0.000 2.343 57 L HA 0.707 5.049 4.340 0.005 0.000 0.275 57 L C -0.628 176.602 176.870 0.600 0.000 1.056 57 L CA -0.883 54.199 54.840 0.403 0.000 0.804 57 L CB 1.696 43.938 42.059 0.305 0.000 1.203 57 L HN 0.627 nan 8.230 nan 0.000 0.440 58 L N 1.583 123.064 121.223 0.429 0.000 2.333 58 L HA 0.429 4.771 4.340 0.005 0.000 0.263 58 L C -0.184 176.839 176.870 0.254 0.000 1.014 58 L CA -0.820 54.199 54.840 0.298 0.000 0.820 58 L CB 2.230 44.416 42.059 0.213 0.000 1.352 58 L HN 0.551 nan 8.230 nan 0.000 0.421 59 N N 3.082 121.802 118.700 0.033 0.000 2.405 59 N HA 0.101 4.844 4.740 0.005 0.000 0.260 59 N C -1.768 173.833 175.510 0.151 0.000 1.152 59 N CA -1.346 51.731 53.050 0.044 0.000 0.948 59 N CB 1.423 39.823 38.487 -0.145 0.000 1.111 59 N HN 0.312 nan 8.380 nan 0.000 0.485 60 P HA -0.153 nan 4.420 nan 0.000 0.222 60 P C 0.629 177.973 177.300 0.073 0.000 1.142 60 P CA 1.106 64.281 63.100 0.124 0.000 0.788 60 P CB 0.493 32.252 31.700 0.099 0.000 0.767 61 K N 0.338 120.755 120.400 0.029 0.000 2.243 61 K HA -0.052 4.270 4.320 0.005 0.000 0.201 61 K C 1.818 178.350 176.600 -0.114 0.000 1.051 61 K CA 0.934 57.203 56.287 -0.029 0.000 0.970 61 K CB -0.208 32.273 32.500 -0.032 0.000 0.755 61 K HN 0.485 nan 8.250 nan 0.000 0.465 62 E N -0.814 119.265 120.200 -0.202 0.000 2.479 62 E HA 0.034 4.386 4.350 0.005 0.000 0.193 62 E C -0.482 175.617 176.600 -0.834 0.000 1.049 62 E CA 0.044 56.136 56.400 -0.514 0.000 0.870 62 E CB 0.097 29.405 29.700 -0.653 0.000 0.944 62 E HN 0.024 nan 8.360 nan 0.000 0.492 63 F N 1.431 121.355 119.950 -0.043 0.000 2.794 63 F HA 0.317 4.847 4.527 0.004 0.000 0.353 63 F C 0.474 176.282 175.800 0.013 0.000 1.371 63 F CA -0.697 57.301 58.000 -0.002 0.000 1.173 63 F CB 1.098 40.138 39.000 0.067 0.000 1.693 63 F HN -0.095 nan 8.300 nan 0.000 0.606 64 E N -0.230 120.026 120.200 0.094 0.000 2.478 64 E HA -0.023 4.330 4.350 0.005 0.000 0.194 64 E C 0.548 177.192 176.600 0.074 0.000 1.045 64 E CA 0.106 56.547 56.400 0.068 0.000 0.868 64 E CB 0.294 30.005 29.700 0.018 0.000 0.885 64 E HN 0.184 nan 8.360 nan 0.000 0.505 65 N N 1.582 120.347 118.700 0.109 0.000 2.558 65 N HA 0.073 4.815 4.740 0.005 0.000 0.233 65 N C 0.093 175.655 175.510 0.087 0.000 1.038 65 N CA -0.046 53.055 53.050 0.085 0.000 0.934 65 N CB 0.608 39.151 38.487 0.092 0.000 1.175 65 N HN 0.110 nan 8.380 nan 0.000 0.512 66 L N 3.017 124.262 121.223 0.037 0.000 2.660 66 L HA 0.051 4.394 4.340 0.005 0.000 0.238 66 L C 1.311 178.144 176.870 -0.062 0.000 1.161 66 L CA 0.091 54.929 54.840 -0.002 0.000 0.937 66 L CB 0.013 42.062 42.059 -0.016 0.000 1.122 66 L HN 0.422 nan 8.230 nan 0.000 0.435 67 L N -1.021 120.163 121.223 -0.066 0.000 2.445 67 L HA 0.049 4.392 4.340 0.005 0.000 0.207 67 L C 2.313 179.072 176.870 -0.185 0.000 1.053 67 L CA 1.309 56.075 54.840 -0.122 0.000 0.841 67 L CB 0.033 42.063 42.059 -0.048 0.000 1.074 67 L HN 0.154 nan 8.230 nan 0.000 0.479 68 Q N -0.837 118.829 119.800 -0.223 0.000 2.123 68 Q HA -0.152 4.191 4.340 0.005 0.000 0.199 68 Q C 2.027 177.882 176.000 -0.241 0.000 0.966 68 Q CA 1.391 56.937 55.803 -0.429 0.000 0.845 68 Q CB -0.227 28.212 28.738 -0.497 0.000 0.907 68 Q HN 0.363 nan 8.270 nan 0.000 0.439 69 L N 1.667 122.850 121.223 -0.067 0.000 1.970 69 L HA -0.125 4.218 4.340 0.005 0.000 0.212 69 L C -0.944 175.825 176.870 -0.168 0.000 1.071 69 L CA 2.149 56.948 54.840 -0.068 0.000 0.751 69 L CB -1.275 40.800 42.059 0.026 0.000 0.889 69 L HN 0.034 nan 8.230 nan 0.000 0.432 70 P HA -0.159 nan 4.420 nan 0.000 0.216 70 P C 2.098 179.306 177.300 -0.154 0.000 1.150 70 P CA 1.505 64.505 63.100 -0.167 0.000 0.837 70 P CB -0.056 31.529 31.700 -0.191 0.000 0.786 71 L N -1.619 119.520 121.223 -0.140 0.000 2.141 71 L HA -0.107 4.235 4.340 0.005 0.000 0.209 71 L C 2.263 179.076 176.870 -0.095 0.000 1.094 71 L CA 1.054 55.862 54.840 -0.055 0.000 0.763 71 L CB -0.789 41.325 42.059 0.092 0.000 0.908 71 L HN -0.124 nan 8.230 nan 0.000 0.437 72 V N -0.124 119.650 119.914 -0.234 0.000 2.453 72 V HA -0.216 3.907 4.120 0.005 0.000 0.247 72 V C 2.297 178.223 176.094 -0.280 0.000 1.048 72 V CA 1.289 63.320 62.300 -0.449 0.000 1.049 72 V CB -0.201 31.111 31.823 -0.852 0.000 0.672 72 V HN 0.327 nan 8.190 nan 0.000 0.457 73 L N 0.384 121.490 121.223 -0.194 0.000 2.056 73 L HA -0.037 4.305 4.340 0.005 0.000 0.207 73 L C 2.664 179.488 176.870 -0.077 0.000 1.078 73 L CA 1.726 56.507 54.840 -0.100 0.000 0.749 73 L CB -1.163 40.848 42.059 -0.080 0.000 0.901 73 L HN 0.452 nan 8.230 nan 0.000 0.433 74 G N 0.320 109.069 108.800 -0.085 0.000 2.418 74 G HA2 -0.279 3.684 3.960 0.005 0.000 0.217 74 G HA3 -0.279 3.684 3.960 0.005 0.000 0.217 74 G C 1.594 176.474 174.900 -0.033 0.000 1.158 74 G CA 0.812 45.879 45.100 -0.055 0.000 0.771 74 G HN 0.231 nan 8.290 nan 0.000 0.545 75 L N 1.255 122.455 121.223 -0.038 0.000 2.017 75 L HA -0.021 4.322 4.340 0.005 0.000 0.208 75 L C 2.885 179.751 176.870 -0.007 0.000 1.073 75 L CA 2.519 57.355 54.840 -0.007 0.000 0.745 75 L CB -0.733 41.318 42.059 -0.015 0.000 0.894 75 L HN 0.171 nan 8.230 nan 0.000 0.432 76 S N -0.796 114.884 115.700 -0.033 0.000 2.359 76 S HA -0.197 4.276 4.470 0.005 0.000 0.224 76 S C 1.973 176.565 174.600 -0.013 0.000 1.035 76 S CA 1.598 59.793 58.200 -0.008 0.000 1.018 76 S CB -0.692 62.504 63.200 -0.006 0.000 0.876 76 S HN 0.371 nan 8.310 nan 0.000 0.448 77 V N 1.438 121.334 119.914 -0.031 0.000 2.343 77 V HA -0.169 3.954 4.120 0.005 0.000 0.247 77 V C 2.628 178.652 176.094 -0.117 0.000 1.051 77 V CA 1.971 64.231 62.300 -0.068 0.000 1.036 77 V CB -0.928 30.846 31.823 -0.081 0.000 0.654 77 V HN 0.586 nan 8.190 nan 0.000 0.451 78 S N -0.430 115.226 115.700 -0.073 0.000 2.370 78 S HA -0.265 4.208 4.470 0.005 0.000 0.226 78 S C 1.944 176.556 174.600 0.020 0.000 1.033 78 S CA 2.137 60.317 58.200 -0.032 0.000 1.011 78 S CB -0.249 62.991 63.200 0.067 0.000 0.852 78 S HN 0.751 nan 8.310 nan 0.000 0.457 79 E N 0.753 120.967 120.200 0.022 0.000 2.072 79 E HA -0.040 4.313 4.350 0.005 0.000 0.191 79 E C 2.485 179.090 176.600 0.008 0.000 0.985 79 E CA 0.998 57.421 56.400 0.038 0.000 0.801 79 E CB -0.355 29.372 29.700 0.045 0.000 0.750 79 E HN 0.633 nan 8.360 nan 0.000 0.452 80 A N 1.442 124.244 122.820 -0.030 0.000 1.902 80 A HA -0.159 4.163 4.320 0.005 0.000 0.217 80 A C 2.224 179.744 177.584 -0.107 0.000 1.181 80 A CA 1.108 53.110 52.037 -0.058 0.000 0.623 80 A CB -0.666 18.292 19.000 -0.069 0.000 0.818 80 A HN 0.124 nan 8.150 nan 0.000 0.443 81 L N -0.910 120.205 121.223 -0.180 0.000 2.093 81 L HA -0.168 4.174 4.340 0.005 0.000 0.208 81 L C 2.607 179.451 176.870 -0.044 0.000 1.085 81 L CA 1.748 56.419 54.840 -0.282 0.000 0.755 81 L CB -0.546 41.086 42.059 -0.711 0.000 0.904 81 L HN 0.636 nan 8.230 nan 0.000 0.435 82 E N 0.739 121.000 120.200 0.101 0.000 2.152 82 E HA -0.267 4.086 4.350 0.005 0.000 0.192 82 E C 2.072 178.701 176.600 0.048 0.000 0.983 82 E CA 1.038 57.537 56.400 0.165 0.000 0.818 82 E CB 0.115 29.922 29.700 0.178 0.000 0.758 82 E HN 0.462 nan 8.360 nan 0.000 0.467 83 E N 0.053 120.261 120.200 0.014 0.000 2.208 83 E HA -0.120 4.232 4.350 0.005 0.000 0.193 83 E C 1.865 178.459 176.600 -0.010 0.000 0.988 83 E CA 0.757 57.161 56.400 0.008 0.000 0.828 83 E CB 0.085 29.791 29.700 0.009 0.000 0.763 83 E HN 0.400 nan 8.360 nan 0.000 0.478 84 I N 0.167 120.692 120.570 -0.075 0.000 2.494 84 I HA -0.121 4.052 4.170 0.005 0.000 0.250 84 I C 2.382 178.365 176.117 -0.222 0.000 1.112 84 I CA 1.422 62.644 61.300 -0.131 0.000 1.438 84 I CB 0.039 37.881 38.000 -0.263 0.000 1.111 84 I HN 0.189 nan 8.210 nan 0.000 0.431 85 T N -3.493 110.885 114.554 -0.293 0.000 3.001 85 T HA 0.180 4.532 4.350 0.005 0.000 0.251 85 T C 0.698 175.394 174.700 -0.006 0.000 1.040 85 T CA -0.078 61.879 62.100 -0.239 0.000 0.985 85 T CB 0.107 68.763 68.868 -0.353 0.000 1.011 85 T HN 0.336 nan 8.240 nan 0.000 0.509 86 E N 0.416 120.619 120.200 0.004 0.000 3.070 86 E HA -0.133 4.220 4.350 0.005 0.000 0.285 86 E C -0.617 175.972 176.600 -0.019 0.000 0.972 86 E CA 0.373 56.785 56.400 0.018 0.000 0.915 86 E CB -1.687 28.038 29.700 0.043 0.000 1.466 86 E HN 0.666 nan 8.360 nan 0.000 0.432 87 I N 1.159 121.689 120.570 -0.065 0.000 2.474 87 I HA 0.340 4.513 4.170 0.005 0.000 0.294 87 I C -2.137 173.806 176.117 -0.291 0.000 1.005 87 I CA -2.332 58.828 61.300 -0.233 0.000 1.113 87 I CB 1.646 39.351 38.000 -0.493 0.000 1.289 87 I HN -0.222 nan 8.210 nan 0.000 0.436 88 P HA 0.325 nan 4.420 nan 0.000 0.284 88 P C -1.352 175.794 177.300 -0.258 0.000 1.253 88 P CA -0.104 62.934 63.100 -0.104 0.000 0.800 88 P CB 0.790 32.482 31.700 -0.014 0.000 0.961 89 F N 0.341 120.369 119.950 0.129 0.000 2.546 89 F HA 0.372 4.902 4.527 0.005 0.000 0.320 89 F C 1.133 176.993 175.800 0.099 0.000 1.076 89 F CA -0.382 57.715 58.000 0.162 0.000 0.928 89 F CB 1.942 41.007 39.000 0.108 0.000 1.189 89 F HN 0.264 nan 8.300 nan 0.000 0.465 90 S N 2.141 118.001 115.700 0.267 0.000 2.713 90 S HA 0.831 5.304 4.470 0.005 0.000 0.283 90 S C -0.959 173.728 174.600 0.145 0.000 1.161 90 S CA -0.803 57.477 58.200 0.133 0.000 0.999 90 S CB 1.255 64.468 63.200 0.020 0.000 1.039 90 S HN 0.567 nan 8.310 nan 0.000 0.548 91 L N 1.157 122.420 121.223 0.066 0.000 2.325 91 L HA 0.524 4.867 4.340 0.005 0.000 0.281 91 L C -0.010 176.852 176.870 -0.014 0.000 1.004 91 L CA -0.560 54.317 54.840 0.061 0.000 0.823 91 L CB 1.642 43.743 42.059 0.070 0.000 1.236 91 L HN 0.738 nan 8.230 nan 0.000 0.415 92 K N 3.357 123.721 120.400 -0.059 0.000 2.264 92 K HA 0.123 4.446 4.320 0.005 0.000 0.277 92 K C -0.615 176.009 176.600 0.040 0.000 1.067 92 K CA -0.663 55.528 56.287 -0.159 0.000 0.900 92 K CB 0.764 32.962 32.500 -0.504 0.000 1.124 92 K HN 0.485 nan 8.250 nan 0.000 0.469 93 W N 8.101 129.373 121.300 -0.046 0.000 2.314 93 W HA -0.020 4.643 4.660 0.005 0.000 0.339 93 W C -1.848 174.682 176.519 0.019 0.000 1.293 93 W CA -0.871 56.477 57.345 0.004 0.000 1.288 93 W CB 0.884 30.356 29.460 0.020 0.000 1.186 93 W HN 0.537 nan 8.180 nan 0.000 0.566 94 P HA 0.093 nan 4.420 nan 0.000 0.291 94 P C -0.377 176.664 177.300 -0.432 0.000 1.341 94 P CA 0.474 62.982 63.100 -0.987 0.000 0.999 94 P CB 0.678 31.263 31.700 -1.859 0.000 1.501 95 N N -1.036 117.509 118.700 -0.259 0.000 2.232 95 N HA 0.148 4.891 4.740 0.005 0.000 0.240 95 N C -0.595 174.876 175.510 -0.065 0.000 1.307 95 N CA -0.316 52.637 53.050 -0.161 0.000 0.859 95 N CB 0.013 38.391 38.487 -0.180 0.000 1.260 95 N HN -0.177 nan 8.380 nan 0.000 0.501 96 D N -0.054 120.350 120.400 0.007 0.000 2.419 96 D HA 0.433 5.075 4.640 0.005 0.000 0.234 96 D C -0.715 175.689 176.300 0.174 0.000 1.014 96 D CA -0.498 53.572 54.000 0.116 0.000 0.919 96 D CB 3.099 44.074 40.800 0.292 0.000 1.366 96 D HN -0.195 nan 8.370 nan 0.000 0.490 97 V N 1.941 121.966 119.914 0.184 0.000 2.448 97 V HA 0.362 4.485 4.120 0.005 0.000 0.295 97 V C -0.993 175.280 176.094 0.298 0.000 1.025 97 V CA -0.580 61.831 62.300 0.184 0.000 0.859 97 V CB 0.879 32.707 31.823 0.009 0.000 0.988 97 V HN 0.414 nan 8.190 nan 0.000 0.431 98 Y N 3.500 123.877 120.300 0.127 0.000 2.598 98 Y HA 0.685 5.238 4.550 0.004 0.000 0.340 98 Y C -0.664 175.439 175.900 0.339 0.000 1.038 98 Y CA -1.570 56.634 58.100 0.173 0.000 1.100 98 Y CB 2.152 40.641 38.460 0.048 0.000 1.281 98 Y HN 0.582 nan 8.280 nan 0.000 0.488 99 F N 3.267 123.373 119.950 0.259 0.000 2.496 99 F HA 0.427 4.957 4.527 0.004 0.000 0.341 99 F C -0.024 175.830 175.800 0.091 0.000 1.134 99 F CA -0.770 57.304 58.000 0.123 0.000 0.968 99 F CB 0.281 39.320 39.000 0.066 0.000 1.205 99 F HN 0.818 nan 8.300 nan 0.000 0.436 100 Q N 2.427 121.926 119.800 -0.501 0.000 1.548 100 Q HA -0.263 4.080 4.340 0.005 0.000 0.362 100 Q C 0.223 176.204 176.000 -0.032 0.000 0.909 100 Q CA 1.649 57.231 55.803 -0.368 0.000 0.779 100 Q CB -0.767 27.666 28.738 -0.509 0.000 3.939 100 Q HN 0.662 nan 8.270 nan 0.000 0.634 101 E N 1.660 121.886 120.200 0.042 0.000 2.465 101 E HA 0.127 4.480 4.350 0.005 0.000 0.191 101 E C -0.364 176.431 176.600 0.326 0.000 1.053 101 E CA 0.489 57.013 56.400 0.207 0.000 0.869 101 E CB 0.242 30.034 29.700 0.155 0.000 0.977 101 E HN 0.194 nan 8.360 nan 0.000 0.483 102 K N 1.196 121.714 120.400 0.198 0.000 2.259 102 K HA 0.316 4.639 4.320 0.005 0.000 0.252 102 K C -0.115 176.165 176.600 -0.533 0.000 0.936 102 K CA -0.703 55.560 56.287 -0.040 0.000 0.810 102 K CB 2.398 34.919 32.500 0.035 0.000 1.143 102 K HN -0.190 nan 8.250 nan 0.000 0.427 103 K N 1.767 121.592 120.400 -0.959 0.000 2.368 103 K HA 0.080 4.402 4.320 0.005 0.000 0.282 103 K C 0.152 176.532 176.600 -0.367 0.000 1.035 103 K CA -0.116 55.522 56.287 -1.082 0.000 0.973 103 K CB 1.033 33.089 32.500 -0.739 0.000 0.957 103 K HN 0.437 nan 8.250 nan 0.000 0.474 104 V N 2.009 121.786 119.914 -0.229 0.000 3.484 104 V HA 0.172 4.295 4.120 0.005 0.000 0.252 104 V C -0.513 175.502 176.094 -0.130 0.000 1.282 104 V CA 0.653 62.887 62.300 -0.109 0.000 1.104 104 V CB 1.020 32.816 31.823 -0.045 0.000 0.868 104 V HN 0.786 nan 8.190 nan 0.000 0.457 105 S N -1.050 114.576 115.700 -0.125 0.000 2.533 105 S HA 0.748 5.220 4.470 0.005 0.000 0.271 105 S C -0.455 174.105 174.600 -0.068 0.000 1.143 105 S CA 0.113 58.247 58.200 -0.112 0.000 0.891 105 S CB 1.607 64.718 63.200 -0.148 0.000 1.105 105 S HN 0.669 nan 8.310 nan 0.000 0.468 106 G N 1.537 110.293 108.800 -0.073 0.000 2.524 106 G HA2 0.673 4.636 3.960 0.005 0.000 0.310 106 G HA3 0.673 4.636 3.960 0.005 0.000 0.310 106 G C -1.566 173.267 174.900 -0.111 0.000 1.279 106 G CA -0.535 44.529 45.100 -0.059 0.000 0.974 106 G HN 0.808 nan 8.290 nan 0.000 0.484 107 V N 1.914 121.759 119.914 -0.115 0.000 2.604 107 V HA 0.614 4.737 4.120 0.005 0.000 0.305 107 V C -0.339 175.658 176.094 -0.162 0.000 1.043 107 V CA -0.623 61.580 62.300 -0.162 0.000 0.888 107 V CB 1.656 33.389 31.823 -0.150 0.000 0.995 107 V HN 0.621 nan 8.190 nan 0.000 0.429 108 L N 3.708 124.815 121.223 -0.194 0.000 2.410 108 L HA 0.598 4.940 4.340 0.005 0.000 0.270 108 L C -1.138 175.612 176.870 -0.201 0.000 0.983 108 L CA -0.259 54.475 54.840 -0.177 0.000 0.822 108 L CB 2.215 44.179 42.059 -0.158 0.000 1.285 108 L HN 0.601 nan 8.230 nan 0.000 0.409 109 C N 2.158 121.356 119.300 -0.169 0.000 2.319 109 C HA 0.547 5.009 4.460 0.005 0.000 0.323 109 C C -0.119 174.798 174.990 -0.121 0.000 1.277 109 C CA -0.705 58.217 59.018 -0.160 0.000 1.517 109 C CB 0.913 28.572 27.740 -0.136 0.000 2.206 109 C HN 0.716 nan 8.230 nan 0.000 0.486 110 E N 2.105 122.235 120.200 -0.115 0.000 2.248 110 E HA 0.467 4.820 4.350 0.005 0.000 0.267 110 E C -1.256 175.311 176.600 -0.056 0.000 0.877 110 E CA -0.489 55.860 56.400 -0.085 0.000 0.759 110 E CB 1.815 31.459 29.700 -0.093 0.000 1.182 110 E HN 0.553 nan 8.360 nan 0.000 0.418 111 L N 2.469 123.670 121.223 -0.038 0.000 2.272 111 L HA 0.298 4.641 4.340 0.005 0.000 0.284 111 L C -0.166 176.693 176.870 -0.018 0.000 1.045 111 L CA -0.366 54.465 54.840 -0.016 0.000 0.842 111 L CB 1.155 43.211 42.059 -0.006 0.000 1.224 111 L HN 0.360 nan 8.230 nan 0.000 0.430 112 S N 4.449 120.140 115.700 -0.015 0.000 2.474 112 S HA 0.456 4.929 4.470 0.005 0.000 0.321 112 S C 0.131 174.729 174.600 -0.003 0.000 1.080 112 S CA -0.556 57.633 58.200 -0.017 0.000 1.106 112 S CB 0.362 63.544 63.200 -0.029 0.000 0.984 112 S HN 0.614 nan 8.310 nan 0.000 0.464 113 K N 3.607 124.005 120.400 -0.003 0.000 1.867 113 K HA -0.220 4.102 4.320 0.005 0.000 0.140 113 K C -0.357 176.252 176.600 0.015 0.000 1.408 113 K CA 1.885 58.175 56.287 0.004 0.000 0.461 113 K CB -1.475 31.028 32.500 0.005 0.000 0.594 113 K HN 0.731 nan 8.250 nan 0.000 0.888 114 D N 2.509 122.923 120.400 0.023 0.000 2.434 114 D HA 0.157 4.799 4.640 0.005 0.000 0.232 114 D C -0.330 176.004 176.300 0.056 0.000 1.166 114 D CA 0.424 54.446 54.000 0.037 0.000 0.830 114 D CB 0.099 40.921 40.800 0.037 0.000 0.960 114 D HN 0.130 nan 8.370 nan 0.000 0.497 115 K N 0.317 120.746 120.400 0.049 0.000 2.385 115 K HA 0.561 4.884 4.320 0.005 0.000 0.248 115 K C -1.224 175.412 176.600 0.060 0.000 0.955 115 K CA -1.211 55.118 56.287 0.070 0.000 0.816 115 K CB 2.409 34.938 32.500 0.048 0.000 1.250 115 K HN -0.128 nan 8.250 nan 0.000 0.434 116 L N 3.363 124.639 121.223 0.088 0.000 2.337 116 L HA 0.442 4.785 4.340 0.005 0.000 0.269 116 L C -1.369 175.508 176.870 0.012 0.000 1.018 116 L CA -0.273 54.598 54.840 0.052 0.000 0.876 116 L CB 0.474 42.589 42.059 0.093 0.000 1.236 116 L HN 0.552 nan 8.230 nan 0.000 0.436 117 I N 5.477 126.018 120.570 -0.048 0.000 2.312 117 I HA 0.323 4.495 4.170 0.005 0.000 0.291 117 I C -0.351 175.628 176.117 -0.230 0.000 1.031 117 I CA -0.702 60.530 61.300 -0.114 0.000 1.293 117 I CB 1.366 39.309 38.000 -0.094 0.000 1.403 117 I HN 0.223 nan 8.210 nan 0.000 0.484 118 V N 5.522 125.183 119.914 -0.423 0.000 2.427 118 V HA 0.649 4.772 4.120 0.005 0.000 0.286 118 V C 0.582 176.297 176.094 -0.632 0.000 1.034 118 V CA -0.431 61.502 62.300 -0.611 0.000 0.893 118 V CB 1.464 32.664 31.823 -1.038 0.000 0.982 118 V HN 0.905 nan 8.190 nan 0.000 0.452 119 G N 4.853 113.376 108.800 -0.462 0.000 2.590 119 G HA2 0.768 4.731 3.960 0.005 0.000 0.310 119 G HA3 0.768 4.731 3.960 0.005 0.000 0.310 119 G C -1.136 173.499 174.900 -0.442 0.000 1.347 119 G CA -0.453 44.395 45.100 -0.420 0.000 0.963 119 G HN 0.568 nan 8.290 nan 0.000 0.494 120 I N 1.278 121.469 120.570 -0.633 0.000 2.608 120 I HA 0.643 4.816 4.170 0.005 0.000 0.295 120 I C 0.335 176.161 176.117 -0.484 0.000 1.049 120 I CA -0.945 59.989 61.300 -0.610 0.000 1.063 120 I CB 2.680 40.158 38.000 -0.870 0.000 1.248 120 I HN 0.595 nan 8.210 nan 0.000 0.424 121 G N 6.257 114.914 108.800 -0.238 0.000 2.542 121 G HA2 0.817 4.780 3.960 0.005 0.000 0.311 121 G HA3 0.817 4.780 3.960 0.005 0.000 0.311 121 G C -1.211 173.587 174.900 -0.170 0.000 1.298 121 G CA -0.394 44.639 45.100 -0.113 0.000 0.973 121 G HN 0.453 nan 8.290 nan 0.000 0.487 122 I N 1.419 121.829 120.570 -0.266 0.000 2.569 122 I HA 0.252 4.424 4.170 0.005 0.000 0.290 122 I C -1.021 174.964 176.117 -0.220 0.000 1.088 122 I CA -1.171 60.007 61.300 -0.204 0.000 1.047 122 I CB 2.513 40.415 38.000 -0.162 0.000 1.237 122 I HN 0.260 nan 8.210 nan 0.000 0.421 123 N N 5.251 123.874 118.700 -0.128 0.000 2.439 123 N HA 0.205 4.948 4.740 0.005 0.000 0.243 123 N C 0.525 176.012 175.510 -0.038 0.000 1.088 123 N CA -0.103 52.909 53.050 -0.063 0.000 0.940 123 N CB 2.048 40.528 38.487 -0.012 0.000 1.180 123 N HN 0.356 nan 8.380 nan 0.000 0.505 124 V N 2.081 121.982 119.914 -0.023 0.000 2.543 124 V HA 0.041 4.163 4.120 0.005 0.000 0.232 124 V C 1.193 177.383 176.094 0.159 0.000 1.087 124 V CA 0.812 63.141 62.300 0.048 0.000 1.113 124 V CB 0.006 31.857 31.823 0.046 0.000 0.779 124 V HN 0.574 nan 8.190 nan 0.000 0.495 125 N N -0.062 118.705 118.700 0.112 0.000 2.234 125 N HA 0.173 4.915 4.740 0.005 0.000 0.227 125 N C 0.118 175.615 175.510 -0.023 0.000 1.151 125 N CA -0.096 52.993 53.050 0.065 0.000 0.865 125 N CB 0.499 38.986 38.487 -0.001 0.000 1.066 125 N HN 0.492 nan 8.380 nan 0.000 0.515 126 Q N 0.264 120.090 119.800 0.043 0.000 2.349 126 Q HA 0.079 4.422 4.340 0.005 0.000 0.287 126 Q C 1.002 177.028 176.000 0.043 0.000 1.044 126 Q CA 0.603 56.428 55.803 0.036 0.000 0.918 126 Q CB 0.995 29.775 28.738 0.069 0.000 1.242 126 Q HN -0.044 nan 8.270 nan 0.000 0.405 127 R N 0.824 121.329 120.500 0.009 0.000 2.250 127 R HA 0.147 4.490 4.340 0.005 0.000 0.194 127 R C -0.317 176.022 176.300 0.066 0.000 0.927 127 R CA 0.549 56.663 56.100 0.023 0.000 1.052 127 R CB 0.825 31.101 30.300 -0.041 0.000 1.055 127 R HN 0.593 nan 8.270 nan 0.000 0.537 128 E N 0.601 120.831 120.200 0.050 0.000 2.102 128 E HA 0.306 4.659 4.350 0.005 0.000 0.263 128 E C -0.829 175.804 176.600 0.055 0.000 0.894 128 E CA -0.188 56.243 56.400 0.051 0.000 0.746 128 E CB 1.792 31.514 29.700 0.036 0.000 1.129 128 E HN 0.082 nan 8.360 nan 0.000 0.416 129 I N 5.079 125.686 120.570 0.061 0.000 2.307 129 I HA 0.244 4.416 4.170 0.005 0.000 0.289 129 I C -2.046 174.099 176.117 0.046 0.000 1.021 129 I CA -2.250 59.084 61.300 0.056 0.000 1.224 129 I CB 0.694 38.733 38.000 0.065 0.000 1.376 129 I HN 0.208 nan 8.210 nan 0.000 0.470 130 P HA 0.008 nan 4.420 nan 0.000 0.265 130 P C 0.706 178.026 177.300 0.033 0.000 1.187 130 P CA -0.107 63.013 63.100 0.032 0.000 0.766 130 P CB 0.686 32.402 31.700 0.027 0.000 0.820 131 E N 1.931 122.150 120.200 0.031 0.000 2.209 131 E HA -0.216 4.137 4.350 0.005 0.000 0.196 131 E C 1.250 177.868 176.600 0.030 0.000 0.993 131 E CA 1.298 57.716 56.400 0.031 0.000 0.819 131 E CB -0.002 29.715 29.700 0.027 0.000 0.745 131 E HN 0.629 nan 8.360 nan 0.000 0.477 132 E N 0.174 120.390 120.200 0.027 0.000 2.331 132 E HA -0.160 4.193 4.350 0.005 0.000 0.199 132 E C 1.808 178.426 176.600 0.031 0.000 1.008 132 E CA 1.125 57.541 56.400 0.026 0.000 0.843 132 E CB -0.125 29.588 29.700 0.022 0.000 0.761 132 E HN 0.462 nan 8.360 nan 0.000 0.507 133 I N -3.071 117.519 120.570 0.034 0.000 4.276 133 I HA 0.132 4.305 4.170 0.005 0.000 0.343 133 I C 1.402 177.544 176.117 0.042 0.000 1.345 133 I CA -0.487 60.836 61.300 0.038 0.000 1.156 133 I CB 0.424 38.445 38.000 0.034 0.000 1.682 133 I HN -0.196 nan 8.210 nan 0.000 0.615 134 K N 1.147 121.572 120.400 0.043 0.000 2.280 134 K HA -0.144 4.179 4.320 0.005 0.000 0.202 134 K C 0.673 177.305 176.600 0.053 0.000 1.047 134 K CA 1.543 57.859 56.287 0.048 0.000 0.942 134 K CB -0.367 32.161 32.500 0.047 0.000 0.739 134 K HN 0.404 nan 8.250 nan 0.000 0.457 135 D N 1.418 121.851 120.400 0.054 0.000 2.323 135 D HA -0.042 4.601 4.640 0.005 0.000 0.209 135 D C 1.599 177.948 176.300 0.082 0.000 0.973 135 D CA 0.677 54.715 54.000 0.064 0.000 0.874 135 D CB 0.279 41.114 40.800 0.060 0.000 0.930 135 D HN 0.620 nan 8.370 nan 0.000 0.521 136 R N -0.725 119.819 120.500 0.073 0.000 2.509 136 R HA 0.538 4.880 4.340 0.005 0.000 0.297 136 R C 0.209 176.511 176.300 0.004 0.000 0.951 136 R CA -0.268 55.885 56.100 0.087 0.000 1.103 136 R CB 0.922 31.289 30.300 0.112 0.000 1.283 136 R HN -0.088 nan 8.270 nan 0.000 0.534 137 A N 0.507 123.329 122.820 0.003 0.000 2.435 137 A HA 0.735 5.058 4.320 0.005 0.000 0.304 137 A C -0.959 176.631 177.584 0.010 0.000 1.064 137 A CA -0.561 51.458 52.037 -0.030 0.000 0.727 137 A CB 2.318 21.315 19.000 -0.006 0.000 1.284 137 A HN 0.108 nan 8.150 nan 0.000 0.415 138 T N -0.439 114.119 114.554 0.007 0.000 2.754 138 T HA 0.817 5.170 4.350 0.005 0.000 0.296 138 T C -0.615 174.121 174.700 0.060 0.000 1.205 138 T CA 0.378 62.514 62.100 0.060 0.000 1.009 138 T CB 1.678 70.611 68.868 0.109 0.000 1.368 138 T HN 1.699 nan 8.240 nan 0.000 0.509 139 T N 0.088 114.697 114.554 0.091 0.000 2.901 139 T HA 0.549 4.902 4.350 0.005 0.000 0.293 139 T C 1.425 176.191 174.700 0.110 0.000 1.084 139 T CA -0.923 61.236 62.100 0.098 0.000 1.008 139 T CB 1.013 69.971 68.868 0.150 0.000 1.170 139 T HN 0.457 nan 8.240 nan 0.000 0.509 140 L N -0.009 121.271 121.223 0.095 0.000 2.131 140 L HA -0.034 4.308 4.340 0.005 0.000 0.210 140 L C 2.362 179.388 176.870 0.260 0.000 1.092 140 L CA 1.464 56.359 54.840 0.092 0.000 0.759 140 L CB -0.703 41.316 42.059 -0.066 0.000 0.903 140 L HN 0.744 nan 8.230 nan 0.000 0.435 141 Y N 1.174 121.592 120.300 0.196 0.000 2.145 141 Y HA -0.315 4.237 4.550 0.004 0.000 0.286 141 Y C 2.672 178.645 175.900 0.122 0.000 1.145 141 Y CA 2.105 60.319 58.100 0.189 0.000 1.148 141 Y CB -0.197 38.339 38.460 0.126 0.000 0.981 141 Y HN 0.204 nan 8.280 nan 0.000 0.507 142 E N -0.125 120.107 120.200 0.054 0.000 2.110 142 E HA -0.191 4.162 4.350 0.005 0.000 0.193 142 E C 2.092 178.655 176.600 -0.062 0.000 0.988 142 E CA 1.610 57.986 56.400 -0.040 0.000 0.804 142 E CB -0.283 29.462 29.700 0.074 0.000 0.745 142 E HN 0.617 nan 8.360 nan 0.000 0.458 143 I N 0.614 121.164 120.570 -0.034 0.000 2.110 143 I HA -0.227 3.946 4.170 0.005 0.000 0.236 143 I C 2.760 178.813 176.117 -0.107 0.000 1.068 143 I CA 1.722 62.953 61.300 -0.115 0.000 1.333 143 I CB -0.546 37.269 38.000 -0.309 0.000 1.054 143 I HN 0.252 nan 8.210 nan 0.000 0.402 144 T N -1.543 112.997 114.554 -0.023 0.000 3.085 144 T HA 0.136 4.489 4.350 0.005 0.000 0.263 144 T C 1.646 176.336 174.700 -0.017 0.000 1.127 144 T CA 0.581 62.723 62.100 0.070 0.000 1.103 144 T CB 0.002 69.104 68.868 0.389 0.000 0.921 144 T HN 0.631 nan 8.240 nan 0.000 0.510 145 G N 1.437 110.127 108.800 -0.183 0.000 2.196 145 G HA2 -0.276 3.687 3.960 0.005 0.000 0.268 145 G HA3 -0.276 3.687 3.960 0.005 0.000 0.268 145 G C 0.022 174.706 174.900 -0.361 0.000 0.975 145 G CA 0.759 45.636 45.100 -0.371 0.000 0.648 145 G HN 0.737 nan 8.290 nan 0.000 0.538 146 K N -0.482 119.816 120.400 -0.170 0.000 2.331 146 K HA 0.620 4.943 4.320 0.005 0.000 0.238 146 K C -1.270 175.348 176.600 0.029 0.000 1.058 146 K CA -0.992 55.210 56.287 -0.142 0.000 0.871 146 K CB 1.675 33.905 32.500 -0.451 0.000 1.292 146 K HN 0.069 nan 8.250 nan 0.000 0.470 147 D N 0.340 120.621 120.400 -0.198 0.000 2.498 147 D HA 0.311 4.953 4.640 0.005 0.000 0.247 147 D C -1.348 174.764 176.300 -0.312 0.000 1.070 147 D CA -0.429 53.554 54.000 -0.029 0.000 0.842 147 D CB 1.072 41.857 40.800 -0.025 0.000 1.361 147 D HN 0.274 nan 8.370 nan 0.000 0.484 148 W N 1.593 122.934 121.300 0.068 0.000 2.627 148 W HA 0.241 4.904 4.660 0.004 0.000 0.339 148 W C 0.395 176.929 176.519 0.024 0.000 1.058 148 W CA -0.827 56.542 57.345 0.040 0.000 1.223 148 W CB 0.797 30.278 29.460 0.035 0.000 1.389 148 W HN 0.187 nan 8.180 nan 0.000 0.541 149 D N 2.678 123.224 120.400 0.244 0.000 2.349 149 D HA 0.019 4.662 4.640 0.005 0.000 0.266 149 D C 1.162 177.564 176.300 0.171 0.000 1.293 149 D CA 0.319 54.407 54.000 0.146 0.000 0.926 149 D CB 0.751 41.611 40.800 0.100 0.000 1.090 149 D HN 0.456 nan 8.370 nan 0.000 0.502 150 R N 3.255 123.853 120.500 0.164 0.000 2.127 150 R HA -0.182 4.161 4.340 0.005 0.000 0.238 150 R C 2.070 178.511 176.300 0.235 0.000 1.134 150 R CA 1.159 57.372 56.100 0.187 0.000 0.975 150 R CB 0.059 30.496 30.300 0.229 0.000 0.865 150 R HN 0.407 nan 8.270 nan 0.000 0.447 151 K N 1.196 121.750 120.400 0.257 0.000 2.155 151 K HA -0.169 4.153 4.320 0.005 0.000 0.203 151 K C 1.980 178.655 176.600 0.126 0.000 1.052 151 K CA 1.278 57.739 56.287 0.290 0.000 0.948 151 K CB 0.111 32.698 32.500 0.145 0.000 0.728 151 K HN 0.138 nan 8.250 nan 0.000 0.448 152 E N 0.127 120.384 120.200 0.095 0.000 2.047 152 E HA -0.158 4.195 4.350 0.005 0.000 0.191 152 E C 1.843 178.460 176.600 0.028 0.000 0.987 152 E CA 1.261 57.701 56.400 0.065 0.000 0.799 152 E CB 0.122 29.880 29.700 0.096 0.000 0.752 152 E HN 0.136 nan 8.360 nan 0.000 0.449 153 V N 1.491 121.425 119.914 0.032 0.000 2.287 153 V HA -0.278 3.844 4.120 0.005 0.000 0.248 153 V C 2.513 178.543 176.094 -0.107 0.000 1.053 153 V CA 1.734 64.010 62.300 -0.041 0.000 1.027 153 V CB -0.578 31.220 31.823 -0.042 0.000 0.646 153 V HN 0.344 nan 8.190 nan 0.000 0.447 154 L N -0.326 120.817 121.223 -0.133 0.000 1.989 154 L HA -0.191 4.152 4.340 0.005 0.000 0.211 154 L C 2.256 178.938 176.870 -0.314 0.000 1.071 154 L CA 1.995 56.630 54.840 -0.342 0.000 0.749 154 L CB -0.597 41.230 42.059 -0.388 0.000 0.890 154 L HN 0.203 nan 8.230 nan 0.000 0.431 155 L N -0.674 120.453 121.223 -0.159 0.000 2.043 155 L HA -0.249 4.094 4.340 0.005 0.000 0.212 155 L C 2.735 179.547 176.870 -0.096 0.000 1.075 155 L CA 1.404 56.177 54.840 -0.112 0.000 0.752 155 L CB -0.789 41.252 42.059 -0.030 0.000 0.891 155 L HN 0.291 nan 8.230 nan 0.000 0.432 156 K N -0.156 120.199 120.400 -0.075 0.000 2.097 156 K HA -0.099 4.224 4.320 0.005 0.000 0.205 156 K C 2.061 178.621 176.600 -0.068 0.000 1.050 156 K CA 1.026 57.281 56.287 -0.052 0.000 0.938 156 K CB -0.278 32.197 32.500 -0.042 0.000 0.718 156 K HN 0.170 nan 8.250 nan 0.000 0.442 157 V N 1.798 121.645 119.914 -0.111 0.000 2.358 157 V HA -0.209 3.913 4.120 0.005 0.000 0.246 157 V C 2.418 178.453 176.094 -0.099 0.000 1.047 157 V CA 1.338 63.585 62.300 -0.089 0.000 1.035 157 V CB -0.365 31.414 31.823 -0.073 0.000 0.658 157 V HN 0.219 nan 8.190 nan 0.000 0.452 158 L N -0.099 120.982 121.223 -0.236 0.000 2.131 158 L HA -0.207 4.136 4.340 0.005 0.000 0.210 158 L C 2.573 179.459 176.870 0.027 0.000 1.092 158 L CA 1.795 56.456 54.840 -0.300 0.000 0.759 158 L CB -0.560 41.160 42.059 -0.565 0.000 0.903 158 L HN 0.342 nan 8.230 nan 0.000 0.435 159 K N -0.119 120.289 120.400 0.013 0.000 2.057 159 K HA -0.154 4.168 4.320 0.005 0.000 0.206 159 K C 2.394 179.032 176.600 0.063 0.000 1.050 159 K CA 0.917 57.239 56.287 0.059 0.000 0.935 159 K CB 0.089 32.606 32.500 0.028 0.000 0.715 159 K HN 0.095 nan 8.250 nan 0.000 0.439 160 R N 0.758 121.282 120.500 0.040 0.000 2.081 160 R HA -0.048 4.295 4.340 0.005 0.000 0.235 160 R C 2.301 178.644 176.300 0.071 0.000 1.131 160 R CA 1.150 57.281 56.100 0.051 0.000 0.960 160 R CB -0.480 29.837 30.300 0.029 0.000 0.856 160 R HN 0.368 nan 8.270 nan 0.000 0.436 161 I N 0.056 120.672 120.570 0.076 0.000 2.252 161 I HA -0.258 3.915 4.170 0.005 0.000 0.245 161 I C 2.549 178.741 176.117 0.124 0.000 1.102 161 I CA 1.073 62.433 61.300 0.100 0.000 1.385 161 I CB -0.318 37.755 38.000 0.121 0.000 1.064 161 I HN 0.135 nan 8.210 nan 0.000 0.414 162 S N 0.632 116.422 115.700 0.150 0.000 2.356 162 S HA -0.215 4.258 4.470 0.005 0.000 0.223 162 S C 1.870 176.516 174.600 0.076 0.000 1.032 162 S CA 1.660 59.901 58.200 0.069 0.000 1.005 162 S CB -0.156 63.074 63.200 0.049 0.000 0.867 162 S HN 0.435 nan 8.310 nan 0.000 0.449 163 E N 0.799 121.055 120.200 0.092 0.000 2.051 163 E HA -0.109 4.244 4.350 0.005 0.000 0.192 163 E C 2.042 178.746 176.600 0.174 0.000 0.991 163 E CA 1.223 57.689 56.400 0.110 0.000 0.799 163 E CB -0.210 29.548 29.700 0.097 0.000 0.748 163 E HN 0.436 nan 8.360 nan 0.000 0.449 164 N N 0.750 119.559 118.700 0.181 0.000 2.188 164 N HA -0.091 4.652 4.740 0.005 0.000 0.184 164 N C 1.908 177.593 175.510 0.291 0.000 1.018 164 N CA 0.800 54.002 53.050 0.254 0.000 0.858 164 N CB -0.118 38.417 38.487 0.080 0.000 0.989 164 N HN 0.157 nan 8.380 nan 0.000 0.426 165 L N 1.005 122.365 121.223 0.230 0.000 2.093 165 L HA -0.094 4.249 4.340 0.005 0.000 0.208 165 L C 2.212 179.325 176.870 0.406 0.000 1.085 165 L CA 0.997 56.059 54.840 0.370 0.000 0.755 165 L CB -0.265 41.941 42.059 0.245 0.000 0.904 165 L HN 0.126 nan 8.230 nan 0.000 0.435 166 K N 0.453 121.004 120.400 0.252 0.000 2.009 166 K HA -0.259 4.064 4.320 0.005 0.000 0.210 166 K C 2.183 178.906 176.600 0.206 0.000 1.049 166 K CA 1.728 58.120 56.287 0.175 0.000 0.929 166 K CB -0.133 32.432 32.500 0.109 0.000 0.714 166 K HN 0.146 nan 8.250 nan 0.000 0.440 167 K N 0.395 120.959 120.400 0.274 0.000 2.026 167 K HA -0.179 4.144 4.320 0.005 0.000 0.208 167 K C 2.088 178.949 176.600 0.435 0.000 1.048 167 K CA 1.258 57.720 56.287 0.290 0.000 0.929 167 K CB -0.255 32.421 32.500 0.293 0.000 0.713 167 K HN 0.005 nan 8.250 nan 0.000 0.439 168 F N 2.254 122.490 119.950 0.477 0.000 2.120 168 F HA -0.197 4.333 4.527 0.005 0.000 0.300 168 F C 2.017 177.994 175.800 0.296 0.000 1.095 168 F CA 1.773 60.090 58.000 0.529 0.000 1.249 168 F CB -0.316 38.915 39.000 0.385 0.000 0.995 168 F HN -0.002 nan 8.300 nan 0.000 0.480 169 K N 0.187 120.643 120.400 0.092 0.000 2.103 169 K HA -0.180 4.143 4.320 0.005 0.000 0.204 169 K C 2.203 178.737 176.600 -0.109 0.000 1.052 169 K CA 1.317 57.478 56.287 -0.209 0.000 0.945 169 K CB -0.194 32.184 32.500 -0.203 0.000 0.722 169 K HN 0.585 nan 8.250 nan 0.000 0.443 170 E N 0.454 120.661 120.200 0.011 0.000 2.028 170 E HA -0.174 4.179 4.350 0.005 0.000 0.191 170 E C 1.117 177.724 176.600 0.013 0.000 0.988 170 E CA 1.018 57.423 56.400 0.008 0.000 0.799 170 E CB 0.131 29.854 29.700 0.039 0.000 0.755 170 E HN 0.104 nan 8.360 nan 0.000 0.447 171 K N -0.033 120.406 120.400 0.064 0.000 3.860 171 K HA 0.244 4.567 4.320 0.005 0.000 0.165 171 K C 0.431 177.096 176.600 0.109 0.000 1.146 171 K CA 0.309 56.637 56.287 0.068 0.000 1.673 171 K CB 0.529 33.062 32.500 0.054 0.000 2.306 171 K HN 0.272 nan 8.250 nan 0.000 0.504 172 S N -1.462 114.373 115.700 0.225 0.000 2.724 172 S HA 0.171 4.643 4.470 0.005 0.000 0.278 172 S C 0.161 175.162 174.600 0.669 0.000 1.190 172 S CA -0.776 57.640 58.200 0.360 0.000 0.860 172 S CB 0.011 63.350 63.200 0.231 0.000 1.206 172 S HN 0.300 nan 8.310 nan 0.000 0.507 173 F N 2.006 122.318 119.950 0.604 0.000 2.269 173 F HA 0.187 4.717 4.527 0.004 0.000 0.301 173 F C 1.884 177.891 175.800 0.346 0.000 1.082 173 F CA 1.456 59.796 58.000 0.566 0.000 1.360 173 F CB -0.527 38.723 39.000 0.416 0.000 1.041 173 F HN 0.581 nan 8.300 nan 0.000 0.512 174 K N 0.541 121.066 120.400 0.209 0.000 2.211 174 K HA -0.164 4.159 4.320 0.005 0.000 0.204 174 K C 1.835 178.362 176.600 -0.121 0.000 1.047 174 K CA 1.215 57.516 56.287 0.023 0.000 0.935 174 K CB -0.382 32.155 32.500 0.062 0.000 0.728 174 K HN 0.227 nan 8.250 nan 0.000 0.452 175 E N -0.811 119.277 120.200 -0.186 0.000 2.274 175 E HA -0.078 4.275 4.350 0.005 0.000 0.194 175 E C 1.356 177.550 176.600 -0.676 0.000 0.996 175 E CA 0.997 57.116 56.400 -0.468 0.000 0.840 175 E CB 0.003 29.295 29.700 -0.680 0.000 0.772 175 E HN 0.398 nan 8.360 nan 0.000 0.491 176 F N 0.256 120.044 119.950 -0.270 0.000 2.637 176 F HA 0.210 4.739 4.527 0.004 0.000 0.284 176 F C 2.207 177.714 175.800 -0.488 0.000 1.105 176 F CA -0.287 57.500 58.000 -0.355 0.000 1.356 176 F CB -0.177 38.592 39.000 -0.386 0.000 1.096 176 F HN -0.170 nan 8.300 nan 0.000 0.616 177 K N 1.252 121.277 120.400 -0.625 0.000 2.066 177 K HA -0.260 4.062 4.320 0.005 0.000 0.221 177 K C 2.289 178.799 176.600 -0.151 0.000 1.056 177 K CA 2.257 58.250 56.287 -0.490 0.000 0.950 177 K CB -0.975 31.355 32.500 -0.283 0.000 0.726 177 K HN 0.365 nan 8.250 nan 0.000 0.456 178 G N 0.662 109.396 108.800 -0.110 0.000 2.440 178 G HA2 -0.298 3.665 3.960 0.005 0.000 0.218 178 G HA3 -0.298 3.665 3.960 0.005 0.000 0.218 178 G C 1.526 176.408 174.900 -0.030 0.000 1.154 178 G CA 1.196 46.266 45.100 -0.050 0.000 0.767 178 G HN 0.399 nan 8.290 nan 0.000 0.552 179 K N -0.197 120.182 120.400 -0.035 0.000 2.097 179 K HA 0.084 4.407 4.320 0.005 0.000 0.205 179 K C 2.494 179.108 176.600 0.024 0.000 1.050 179 K CA 0.728 57.016 56.287 0.001 0.000 0.938 179 K CB -0.202 32.307 32.500 0.017 0.000 0.718 179 K HN 0.369 nan 8.250 nan 0.000 0.442 180 I N 0.709 121.291 120.570 0.021 0.000 2.252 180 I HA -0.254 3.919 4.170 0.005 0.000 0.245 180 I C 2.456 178.615 176.117 0.069 0.000 1.102 180 I CA 1.296 62.630 61.300 0.057 0.000 1.385 180 I CB -0.222 37.827 38.000 0.081 0.000 1.064 180 I HN 0.324 nan 8.210 nan 0.000 0.414 181 E N 0.957 121.190 120.200 0.055 0.000 2.110 181 E HA -0.232 4.121 4.350 0.005 0.000 0.193 181 E C 2.171 178.790 176.600 0.031 0.000 0.988 181 E CA 1.587 58.019 56.400 0.053 0.000 0.804 181 E CB 0.055 29.779 29.700 0.040 0.000 0.745 181 E HN 0.516 nan 8.360 nan 0.000 0.458 182 S N -0.252 115.462 115.700 0.022 0.000 2.515 182 S HA -0.019 4.453 4.470 0.005 0.000 0.231 182 S C 0.755 175.365 174.600 0.016 0.000 0.987 182 S CA 0.203 58.412 58.200 0.014 0.000 0.936 182 S CB -0.007 63.199 63.200 0.010 0.000 0.766 182 S HN 0.064 nan 8.310 nan 0.000 0.528 186 Y N 1.163 121.435 120.300 -0.046 0.000 4.907 186 Y HA -0.235 4.318 4.550 0.005 0.000 0.246 186 Y C 0.132 176.007 175.900 -0.042 0.000 0.968 186 Y CA 0.427 58.500 58.100 -0.045 0.000 1.961 186 Y CB -2.222 36.206 38.460 -0.052 0.000 1.487 186 Y HN 0.438 nan 8.280 nan 0.000 0.575 187 L N 1.569 122.831 121.223 0.064 0.000 2.584 187 L HA 0.429 4.772 4.340 0.005 0.000 0.272 187 L C 1.360 178.245 176.870 0.026 0.000 1.195 187 L CA 1.680 56.538 54.840 0.029 0.000 0.920 187 L CB 0.451 42.513 42.059 0.006 0.000 1.173 187 L HN 0.695 nan 8.230 nan 0.000 0.489 188 G N 2.679 111.485 108.800 0.012 0.000 2.157 188 G HA2 -0.228 3.735 3.960 0.005 0.000 0.248 188 G HA3 -0.228 3.735 3.960 0.005 0.000 0.248 188 G C 0.237 175.140 174.900 0.005 0.000 0.979 188 G CA 0.363 45.465 45.100 0.002 0.000 0.650 188 G HN 0.633 nan 8.290 nan 0.000 0.529 189 E N 0.018 120.230 120.200 0.019 0.000 2.281 189 E HA 0.490 4.843 4.350 0.005 0.000 0.262 189 E C -0.468 176.114 176.600 -0.031 0.000 0.933 189 E CA -1.020 55.384 56.400 0.006 0.000 0.809 189 E CB 1.011 30.737 29.700 0.044 0.000 1.242 189 E HN 0.134 nan 8.360 nan 0.000 0.418 190 E N 1.467 121.635 120.200 -0.054 0.000 2.344 190 E HA 0.167 4.519 4.350 0.005 0.000 0.270 190 E C -0.252 176.271 176.600 -0.128 0.000 1.021 190 E CA -0.006 56.347 56.400 -0.078 0.000 0.887 190 E CB 1.059 30.718 29.700 -0.069 0.000 0.997 190 E HN 0.347 nan 8.360 nan 0.000 0.429 191 V N -0.228 119.608 119.914 -0.130 0.000 3.167 191 V HA 0.759 4.882 4.120 0.005 0.000 0.310 191 V C -0.845 175.170 176.094 -0.132 0.000 1.207 191 V CA -1.176 61.019 62.300 -0.174 0.000 1.059 191 V CB 2.354 34.078 31.823 -0.165 0.000 1.079 191 V HN 0.662 nan 8.190 nan 0.000 0.446 192 K N 1.090 121.416 120.400 -0.123 0.000 2.501 192 K HA 0.790 5.113 4.320 0.005 0.000 0.252 192 K C -2.201 174.368 176.600 -0.052 0.000 0.934 192 K CA -0.773 55.464 56.287 -0.083 0.000 0.797 192 K CB 2.232 34.697 32.500 -0.058 0.000 1.270 192 K HN 0.513 nan 8.250 nan 0.000 0.431 193 L N 3.457 124.641 121.223 -0.065 0.000 2.313 193 L HA 0.531 4.873 4.340 0.005 0.000 0.283 193 L C -0.835 176.123 176.870 0.146 0.000 1.013 193 L CA -0.374 54.458 54.840 -0.013 0.000 0.816 193 L CB 1.428 43.307 42.059 -0.301 0.000 1.236 193 L HN 0.607 nan 8.230 nan 0.000 0.419 194 L N 1.925 123.329 121.223 0.302 0.000 2.354 194 L HA 0.940 5.282 4.340 0.005 0.000 0.264 194 L C 0.668 177.724 176.870 0.309 0.000 1.008 194 L CA -0.331 54.691 54.840 0.304 0.000 0.819 194 L CB 2.131 44.278 42.059 0.146 0.000 1.339 194 L HN 0.705 nan 8.230 nan 0.000 0.420 195 G N 0.845 109.721 108.800 0.126 0.000 4.386 195 G HA2 -0.124 3.839 3.960 0.005 0.000 0.185 195 G HA3 -0.124 3.839 3.960 0.005 0.000 0.185 195 G C 0.195 174.982 174.900 -0.188 0.000 1.725 195 G CA 0.258 45.316 45.100 -0.071 0.000 0.941 195 G HN 0.700 nan 8.290 nan 0.000 0.315 196 E N 0.510 120.466 120.200 -0.406 0.000 2.869 196 E HA 0.541 4.894 4.350 0.005 0.000 0.207 196 E C 0.607 177.151 176.600 -0.093 0.000 0.986 196 E CA 0.087 56.312 56.400 -0.291 0.000 1.131 196 E CB 1.124 30.564 29.700 -0.433 0.000 1.098 196 E HN 1.604 nan 8.360 nan 0.000 0.459 197 G N 1.068 109.914 108.800 0.076 0.000 2.369 197 G HA2 0.051 4.014 3.960 0.005 0.000 0.295 197 G HA3 0.051 4.014 3.960 0.005 0.000 0.295 197 G C -1.966 173.147 174.900 0.355 0.000 1.298 197 G CA -0.865 44.365 45.100 0.217 0.000 0.940 197 G HN 0.127 nan 8.290 nan 0.000 0.536 198 K N -0.379 120.152 120.400 0.217 0.000 2.443 198 K HA 0.763 5.086 4.320 0.005 0.000 0.252 198 K C -1.225 175.379 176.600 0.007 0.000 0.933 198 K CA -0.859 55.500 56.287 0.121 0.000 0.792 198 K CB 1.544 34.086 32.500 0.070 0.000 1.185 198 K HN 0.503 nan 8.250 nan 0.000 0.425 199 I N 2.857 123.366 120.570 -0.102 0.000 2.545 199 I HA 0.329 4.502 4.170 0.005 0.000 0.292 199 I C -0.490 175.547 176.117 -0.133 0.000 1.040 199 I CA -0.631 60.573 61.300 -0.160 0.000 1.068 199 I CB 2.390 40.201 38.000 -0.315 0.000 1.251 199 I HN 0.730 nan 8.210 nan 0.000 0.424 200 T N 1.593 116.086 114.554 -0.102 0.000 2.900 200 T HA 0.966 5.319 4.350 0.005 0.000 0.295 200 T C -0.318 174.328 174.700 -0.090 0.000 1.044 200 T CA -0.554 61.492 62.100 -0.090 0.000 0.995 200 T CB 2.262 71.092 68.868 -0.063 0.000 1.072 200 T HN 1.110 nan 8.240 nan 0.000 0.473 201 G N 0.940 109.686 108.800 -0.090 0.000 2.352 201 G HA2 0.335 4.298 3.960 0.005 0.000 0.283 201 G HA3 0.335 4.298 3.960 0.005 0.000 0.283 201 G C -1.780 173.070 174.900 -0.083 0.000 1.308 201 G CA -0.968 44.083 45.100 -0.081 0.000 0.892 201 G HN 0.848 nan 8.290 nan 0.000 0.504 202 K N -0.130 120.227 120.400 -0.072 0.000 2.201 202 K HA 0.593 4.916 4.320 0.005 0.000 0.278 202 K C -0.361 176.195 176.600 -0.073 0.000 1.027 202 K CA -0.730 55.519 56.287 -0.064 0.000 0.909 202 K CB 1.172 33.644 32.500 -0.047 0.000 1.062 202 K HN 0.518 nan 8.250 nan 0.000 0.465 203 L N 6.941 128.125 121.223 -0.064 0.000 2.342 203 L HA 0.098 4.441 4.340 0.005 0.000 0.285 203 L C 0.342 177.180 176.870 -0.054 0.000 1.095 203 L CA 0.252 55.047 54.840 -0.074 0.000 0.843 203 L CB 1.018 43.055 42.059 -0.038 0.000 1.201 203 L HN 0.630 nan 8.230 nan 0.000 0.445 204 V N 2.509 122.382 119.914 -0.068 0.000 3.644 204 V HA 0.785 4.907 4.120 0.005 0.000 0.267 204 V C 0.825 176.894 176.094 -0.042 0.000 1.277 204 V CA 0.716 62.988 62.300 -0.047 0.000 1.096 204 V CB -0.644 31.151 31.823 -0.046 0.000 0.828 204 V HN 0.925 nan 8.190 nan 0.000 0.446 205 G N -0.088 108.676 108.800 -0.060 0.000 2.336 205 G HA2 0.456 4.418 3.960 0.005 0.000 0.286 205 G HA3 0.456 4.418 3.960 0.005 0.000 0.286 205 G C -2.324 172.540 174.900 -0.060 0.000 1.269 205 G CA -0.152 44.924 45.100 -0.040 0.000 0.873 205 G HN 0.381 nan 8.290 nan 0.000 0.494 206 L N 1.092 122.312 121.223 -0.004 0.000 2.386 206 L HA 0.789 5.131 4.340 0.005 0.000 0.271 206 L C 0.709 177.626 176.870 0.078 0.000 0.993 206 L CA -0.234 54.628 54.840 0.037 0.000 0.819 206 L CB 1.959 44.102 42.059 0.140 0.000 1.294 206 L HN 1.125 nan 8.230 nan 0.000 0.414 207 S N 1.833 117.582 115.700 0.082 0.000 2.645 207 S HA 0.275 4.748 4.470 0.005 0.000 0.266 207 S C 0.869 175.589 174.600 0.199 0.000 1.258 207 S CA 0.187 58.447 58.200 0.100 0.000 0.990 207 S CB 0.806 64.040 63.200 0.058 0.000 0.967 207 S HN 0.784 nan 8.310 nan 0.000 0.556 208 E N 0.407 120.715 120.200 0.181 0.000 2.268 208 E HA -0.106 4.246 4.350 0.005 0.000 0.195 208 E C 1.311 178.072 176.600 0.267 0.000 0.995 208 E CA 0.844 57.403 56.400 0.265 0.000 0.836 208 E CB -0.304 29.504 29.700 0.181 0.000 0.763 208 E HN 0.674 nan 8.360 nan 0.000 0.491 209 K N -0.043 120.438 120.400 0.135 0.000 2.426 209 K HA 0.112 4.434 4.320 0.005 0.000 0.193 209 K C 0.914 177.460 176.600 -0.090 0.000 1.028 209 K CA 0.463 56.772 56.287 0.036 0.000 1.047 209 K CB 0.450 32.979 32.500 0.049 0.000 0.821 209 K HN 0.358 nan 8.250 nan 0.000 0.513 210 G N 1.101 109.896 108.800 -0.008 0.000 2.141 210 G HA2 -0.207 3.755 3.960 0.005 0.000 0.231 210 G HA3 -0.207 3.755 3.960 0.005 0.000 0.231 210 G C 0.270 175.344 174.900 0.289 0.000 0.984 210 G CA -0.264 44.830 45.100 -0.009 0.000 0.660 210 G HN 0.457 nan 8.290 nan 0.000 0.525 211 G N -0.088 108.821 108.800 0.181 0.000 2.420 211 G HA2 0.736 4.698 3.960 0.005 0.000 0.284 211 G HA3 0.736 4.698 3.960 0.005 0.000 0.284 211 G C 0.391 175.182 174.900 -0.182 0.000 1.177 211 G CA 0.557 45.732 45.100 0.125 0.000 0.841 211 G HN 1.521 nan 8.290 nan 0.000 0.527 212 A N 1.727 124.115 122.820 -0.720 0.000 2.409 212 A HA 0.532 4.855 4.320 0.005 0.000 0.262 212 A C 0.250 177.555 177.584 -0.464 0.000 1.113 212 A CA -0.360 51.138 52.037 -0.899 0.000 0.790 212 A CB 0.204 18.220 19.000 -1.639 0.000 1.046 212 A HN 0.636 nan 8.150 nan 0.000 0.496 213 L N 4.316 125.361 121.223 -0.296 0.000 2.261 213 L HA 0.289 4.632 4.340 0.005 0.000 0.289 213 L C -0.679 176.082 176.870 -0.183 0.000 1.059 213 L CA -0.457 54.270 54.840 -0.189 0.000 0.816 213 L CB 0.527 42.519 42.059 -0.113 0.000 1.191 213 L HN 0.493 nan 8.230 nan 0.000 0.431 214 I N 4.797 125.258 120.570 -0.182 0.000 2.354 214 I HA 0.228 4.400 4.170 0.005 0.000 0.292 214 I C -0.068 175.982 176.117 -0.111 0.000 0.989 214 I CA -0.837 60.370 61.300 -0.156 0.000 1.188 214 I CB 1.711 39.597 38.000 -0.190 0.000 1.342 214 I HN 0.390 nan 8.210 nan 0.000 0.457 215 L N 8.050 129.220 121.223 -0.089 0.000 2.295 215 L HA 0.374 4.717 4.340 0.005 0.000 0.288 215 L C 0.692 177.522 176.870 -0.067 0.000 1.079 215 L CA 0.379 55.178 54.840 -0.068 0.000 0.830 215 L CB 0.384 42.410 42.059 -0.054 0.000 1.200 215 L HN 0.865 nan 8.230 nan 0.000 0.438 216 T N -0.226 114.289 114.554 -0.064 0.000 2.889 216 T HA 0.367 4.720 4.350 0.005 0.000 0.278 216 T C 0.852 175.526 174.700 -0.044 0.000 0.995 216 T CA -0.483 61.582 62.100 -0.059 0.000 0.966 216 T CB 0.775 69.603 68.868 -0.066 0.000 1.237 216 T HN 0.614 nan 8.240 nan 0.000 0.591 217 E N 0.115 120.291 120.200 -0.039 0.000 2.267 217 E HA -0.104 4.249 4.350 0.005 0.000 0.197 217 E C 1.130 177.714 176.600 -0.027 0.000 0.998 217 E CA 1.015 57.397 56.400 -0.030 0.000 0.830 217 E CB 0.019 29.703 29.700 -0.026 0.000 0.751 217 E HN 0.662 nan 8.360 nan 0.000 0.491 218 E N 0.015 120.197 120.200 -0.030 0.000 2.423 218 E HA 0.207 4.560 4.350 0.005 0.000 0.198 218 E C 0.372 176.955 176.600 -0.028 0.000 1.038 218 E CA -0.035 56.349 56.400 -0.026 0.000 1.011 218 E CB 0.835 30.521 29.700 -0.024 0.000 1.118 218 E HN 0.248 nan 8.360 nan 0.000 0.451 219 G N 1.421 110.202 108.800 -0.032 0.000 2.615 219 G HA2 -0.239 3.724 3.960 0.005 0.000 0.218 219 G HA3 -0.239 3.724 3.960 0.005 0.000 0.218 219 G C -0.304 174.570 174.900 -0.043 0.000 1.339 219 G CA -0.885 44.196 45.100 -0.033 0.000 0.884 219 G HN 0.120 nan 8.290 nan 0.000 0.559 220 I N 1.164 121.708 120.570 -0.042 0.000 2.588 220 I HA 0.286 4.459 4.170 0.005 0.000 0.283 220 I C 0.822 176.904 176.117 -0.059 0.000 1.119 220 I CA 0.663 61.931 61.300 -0.054 0.000 1.419 220 I CB 0.799 38.772 38.000 -0.046 0.000 1.394 220 I HN 0.427 nan 8.210 nan 0.000 0.562 221 K N 5.137 125.487 120.400 -0.083 0.000 2.426 221 K HA 0.308 4.631 4.320 0.005 0.000 0.254 221 K C -0.542 175.990 176.600 -0.114 0.000 0.936 221 K CA -0.664 55.569 56.287 -0.089 0.000 0.801 221 K CB 2.450 34.884 32.500 -0.109 0.000 1.139 221 K HN 0.508 nan 8.250 nan 0.000 0.424 222 E N 4.950 125.098 120.200 -0.087 0.000 2.081 222 E HA 0.150 4.503 4.350 0.005 0.000 0.276 222 E C -0.467 176.082 176.600 -0.086 0.000 0.950 222 E CA -0.705 55.639 56.400 -0.093 0.000 0.776 222 E CB 0.600 30.275 29.700 -0.042 0.000 1.094 222 E HN 0.368 nan 8.360 nan 0.000 0.402 223 I N 6.820 127.290 120.570 -0.167 0.000 2.363 223 I HA 0.048 4.221 4.170 0.005 0.000 0.292 223 I C 0.772 176.960 176.117 0.118 0.000 1.075 223 I CA 0.089 61.335 61.300 -0.089 0.000 1.333 223 I CB 0.423 38.252 38.000 -0.285 0.000 1.415 223 I HN 0.763 nan 8.210 nan 0.000 0.502 224 L N 3.819 125.155 121.223 0.188 0.000 2.693 224 L HA 0.153 4.496 4.340 0.005 0.000 0.235 224 L C 1.025 178.047 176.870 0.253 0.000 1.127 224 L CA 0.223 55.195 54.840 0.221 0.000 0.914 224 L CB 0.229 42.364 42.059 0.126 0.000 1.193 224 L HN 0.568 nan 8.230 nan 0.000 0.502 225 S N -0.357 115.547 115.700 0.341 0.000 2.508 225 S HA 0.433 4.906 4.470 0.005 0.000 0.284 225 S C 1.108 175.877 174.600 0.281 0.000 1.192 225 S CA -0.350 58.014 58.200 0.274 0.000 1.070 225 S CB 1.700 65.065 63.200 0.274 0.000 1.004 225 S HN 0.267 nan 8.310 nan 0.000 0.493 226 G N 2.770 111.616 108.800 0.076 0.000 2.985 226 G HA2 0.104 4.067 3.960 0.005 0.000 0.209 226 G HA3 0.104 4.067 3.960 0.005 0.000 0.209 226 G C 0.594 175.464 174.900 -0.050 0.000 1.165 226 G CA -0.117 44.947 45.100 -0.060 0.000 0.776 226 G HN 0.713 nan 8.290 nan 0.000 0.541 227 E N -0.234 119.940 120.200 -0.042 0.000 2.476 227 E HA 0.234 4.586 4.350 0.005 0.000 0.191 227 E C -0.474 176.018 176.600 -0.179 0.000 1.064 227 E CA -0.280 56.036 56.400 -0.139 0.000 0.866 227 E CB 0.011 29.581 29.700 -0.216 0.000 0.952 227 E HN 0.327 nan 8.360 nan 0.000 0.492 228 F N -0.009 119.981 119.950 0.068 0.000 2.422 228 F HA 0.358 4.887 4.527 0.004 0.000 0.333 228 F C 0.545 176.420 175.800 0.125 0.000 1.095 228 F CA -1.077 56.997 58.000 0.123 0.000 1.038 228 F CB 1.721 40.855 39.000 0.224 0.000 1.156 228 F HN -0.335 nan 8.300 nan 0.000 0.483 229 S N 4.310 120.220 115.700 0.350 0.000 2.437 229 S HA 0.580 5.053 4.470 0.005 0.000 0.305 229 S C -1.141 173.609 174.600 0.251 0.000 1.109 229 S CA -0.653 57.686 58.200 0.232 0.000 1.099 229 S CB 0.604 63.893 63.200 0.149 0.000 1.004 229 S HN 0.571 nan 8.310 nan 0.000 0.475 230 L N 6.611 127.991 121.223 0.263 0.000 2.275 230 L HA 0.666 5.008 4.340 0.005 0.000 0.288 230 L C -0.352 176.610 176.870 0.153 0.000 1.046 230 L CA 0.185 55.162 54.840 0.227 0.000 0.805 230 L CB 0.577 42.848 42.059 0.354 0.000 1.193 230 L HN 0.786 nan 8.230 nan 0.000 0.426 231 R N 4.036 124.546 120.500 0.016 0.000 2.771 231 R HA 0.504 4.847 4.340 0.005 0.000 0.274 231 R C -0.813 175.241 176.300 -0.410 0.000 0.987 231 R CA -1.115 54.920 56.100 -0.108 0.000 0.908 231 R CB 1.645 31.928 30.300 -0.028 0.000 1.213 231 R HN 0.556 nan 8.270 nan 0.000 0.468 232 R N 0.867 120.923 120.500 -0.740 0.000 2.679 232 R HA 0.070 4.412 4.340 0.005 0.000 0.268 232 R C 0.216 176.320 176.300 -0.326 0.000 1.044 232 R CA 0.362 56.003 56.100 -0.765 0.000 1.105 232 R CB 0.950 30.838 30.300 -0.686 0.000 0.989 232 R HN 0.574 nan 8.270 nan 0.000 0.447 233 S N 0.000 115.554 115.700 -0.244 0.000 2.498 233 S HA 0.000 4.473 4.470 0.005 0.000 0.327 233 S CA 0.000 58.117 58.200 -0.139 0.000 1.107 233 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517