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 2oz1_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEVAPGDVAI DGQGHVARPL TDAPGDPVEG RRLMTDRSVG NCIACHEVTE DATA SEQUENCE MAXXQFPGTV GPSLDGVAAR YPEAMIRGIL VNSKNVFPET VMPAYYRVEG DATA SEQUENCE FNRPGIAFTS KPIEGEIRPL MTAGQIEDVV AYLMTLT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N -0.261 119.961 120.200 0.036 0.000 2.293 2 E HA 0.534 4.884 4.350 -0.000 0.000 0.270 2 E C -1.483 175.159 176.600 0.070 0.000 0.879 2 E CA -0.821 55.611 56.400 0.053 0.000 0.756 2 E CB 2.491 32.232 29.700 0.068 0.000 1.208 2 E HN 0.447 nan 8.360 nan 0.000 0.428 3 V N 2.450 122.416 119.914 0.088 0.000 2.385 3 V HA 0.315 4.435 4.120 -0.000 0.000 0.269 3 V C 0.388 176.607 176.094 0.208 0.000 1.043 3 V CA -0.483 61.887 62.300 0.116 0.000 0.906 3 V CB 0.797 32.681 31.823 0.102 0.000 0.995 3 V HN 0.766 nan 8.190 nan 0.000 0.467 4 A N 7.239 130.142 122.820 0.140 0.000 2.445 4 A HA 0.436 4.756 4.320 -0.000 0.000 0.242 4 A C -1.042 176.567 177.584 0.042 0.000 1.075 4 A CA -0.935 51.157 52.037 0.092 0.000 0.777 4 A CB -0.047 18.968 19.000 0.025 0.000 1.013 4 A HN 0.693 nan 8.150 nan 0.000 0.493 5 P HA -0.186 nan 4.420 nan 0.000 0.216 5 P C 1.505 178.735 177.300 -0.118 0.000 1.154 5 P CA 2.197 65.042 63.100 -0.424 0.000 0.865 5 P CB 0.092 31.412 31.700 -0.633 0.000 0.789 6 G N -1.387 107.364 108.800 -0.083 0.000 2.650 6 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 6 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 6 G C 0.842 175.739 174.900 -0.004 0.000 1.136 6 G CA 0.400 45.476 45.100 -0.039 0.000 0.789 6 G HN 0.205 nan 8.290 nan 0.000 0.536 7 D N -0.021 120.390 120.400 0.019 0.000 2.398 7 D HA 0.139 4.779 4.640 -0.000 0.000 0.210 7 D C 0.680 177.014 176.300 0.056 0.000 1.094 7 D CA -0.113 53.908 54.000 0.034 0.000 0.839 7 D CB 1.083 41.905 40.800 0.037 0.000 0.963 7 D HN 0.016 nan 8.370 nan 0.000 0.506 8 V N 1.572 121.534 119.914 0.080 0.000 2.572 8 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 8 V C 0.603 176.732 176.094 0.059 0.000 1.039 8 V CA -0.605 61.753 62.300 0.097 0.000 1.055 8 V CB 1.114 33.035 31.823 0.162 0.000 0.969 8 V HN 0.126 nan 8.190 nan 0.000 0.482 9 A N 7.252 130.100 122.820 0.048 0.000 2.269 9 A HA 0.753 5.073 4.320 -0.000 0.000 0.302 9 A C -0.481 177.124 177.584 0.034 0.000 1.266 9 A CA -0.339 51.717 52.037 0.033 0.000 0.894 9 A CB -0.073 18.942 19.000 0.025 0.000 1.147 9 A HN 0.756 nan 8.150 nan 0.000 0.537 10 I N 2.956 123.543 120.570 0.028 0.000 2.436 10 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 10 I C -0.186 175.939 176.117 0.013 0.000 1.010 10 I CA -0.827 60.490 61.300 0.029 0.000 1.098 10 I CB 2.036 40.053 38.000 0.028 0.000 1.266 10 I HN 0.832 nan 8.210 nan 0.000 0.434 11 D N 4.360 124.768 120.400 0.013 0.000 2.425 11 D HA 0.130 4.770 4.640 -0.000 0.000 0.274 11 D C 1.402 177.678 176.300 -0.039 0.000 1.242 11 D CA -0.375 53.614 54.000 -0.019 0.000 1.060 11 D CB 0.379 41.157 40.800 -0.036 0.000 1.112 11 D HN 0.563 nan 8.370 nan 0.000 0.561 12 G N -1.849 106.912 108.800 -0.066 0.000 2.598 12 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 12 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 12 G C 1.055 175.899 174.900 -0.092 0.000 1.131 12 G CA 0.174 45.233 45.100 -0.069 0.000 0.785 12 G HN 0.393 nan 8.290 nan 0.000 0.539 13 Q N -0.573 119.140 119.800 -0.145 0.000 2.282 13 Q HA 0.197 4.537 4.340 -0.000 0.000 0.206 13 Q C 1.611 177.608 176.000 -0.004 0.000 0.878 13 Q CA 0.443 56.138 55.803 -0.180 0.000 0.944 13 Q CB 0.915 29.337 28.738 -0.526 0.000 1.100 13 Q HN 0.488 nan 8.270 nan 0.000 0.509 14 G N 1.372 110.187 108.800 0.023 0.000 2.159 14 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.256 14 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.256 14 G C -0.204 174.770 174.900 0.123 0.000 0.977 14 G CA 0.077 45.207 45.100 0.049 0.000 0.652 14 G HN 0.375 nan 8.290 nan 0.000 0.531 15 H N -0.467 118.554 119.070 -0.083 0.000 2.683 15 H HA 0.527 5.083 4.556 -0.000 0.000 0.339 15 H C 0.239 175.545 175.328 -0.038 0.000 1.081 15 H CA -0.110 55.898 56.048 -0.067 0.000 1.432 15 H CB 1.489 31.214 29.762 -0.062 0.000 1.462 15 H HN 0.157 nan 8.280 nan 0.000 0.557 16 V N 2.961 122.906 119.914 0.052 0.000 2.325 16 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 16 V C 1.027 177.133 176.094 0.019 0.000 1.016 16 V CA -0.286 62.034 62.300 0.033 0.000 0.818 16 V CB 0.918 32.752 31.823 0.019 0.000 1.019 16 V HN 0.998 nan 8.190 nan 0.000 0.434 17 A N 5.447 128.286 122.820 0.031 0.000 1.930 17 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 17 A C 1.224 178.813 177.584 0.009 0.000 1.176 17 A CA 0.718 52.768 52.037 0.022 0.000 0.632 17 A CB 0.061 19.079 19.000 0.029 0.000 0.819 17 A HN 0.660 nan 8.150 nan 0.000 0.445 18 R N 0.504 121.010 120.500 0.009 0.000 2.357 18 R HA 0.406 4.746 4.340 -0.000 0.000 0.296 18 R C -2.888 173.409 176.300 -0.006 0.000 1.052 18 R CA -2.083 54.019 56.100 0.004 0.000 0.988 18 R CB -0.401 29.906 30.300 0.011 0.000 1.025 18 R HN 0.102 nan 8.270 nan 0.000 0.469 19 P HA 0.058 nan 4.420 nan 0.000 0.271 19 P C 0.683 177.962 177.300 -0.035 0.000 1.233 19 P CA -0.184 62.898 63.100 -0.030 0.000 0.789 19 P CB 0.585 32.270 31.700 -0.024 0.000 0.951 20 L N -1.164 120.015 121.223 -0.074 0.000 2.341 20 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 20 L C 1.287 178.135 176.870 -0.036 0.000 1.115 20 L CA 1.042 55.831 54.840 -0.086 0.000 0.820 20 L CB -0.250 41.645 42.059 -0.273 0.000 0.944 20 L HN 0.424 nan 8.230 nan 0.000 0.452 21 T N -1.189 113.343 114.554 -0.036 0.000 2.896 21 T HA 0.253 4.603 4.350 -0.000 0.000 0.297 21 T C -0.498 174.196 174.700 -0.010 0.000 1.108 21 T CA -0.586 61.507 62.100 -0.012 0.000 1.004 21 T CB 1.857 70.717 68.868 -0.013 0.000 1.159 21 T HN 0.222 nan 8.240 nan 0.000 0.499 22 D N 1.315 121.715 120.400 -0.001 0.000 2.349 22 D HA 0.364 5.004 4.640 -0.000 0.000 0.214 22 D C 0.823 177.122 176.300 -0.001 0.000 1.063 22 D CA -0.238 53.761 54.000 -0.001 0.000 0.847 22 D CB 0.008 40.809 40.800 0.003 0.000 0.933 22 D HN 0.608 nan 8.370 nan 0.000 0.513 23 A N 2.071 124.890 122.820 -0.001 0.000 2.511 23 A HA 0.383 4.703 4.320 -0.000 0.000 0.242 23 A C -1.813 175.769 177.584 -0.004 0.000 1.069 23 A CA -1.010 51.026 52.037 -0.001 0.000 0.763 23 A CB -0.118 18.882 19.000 0.000 0.000 1.001 23 A HN 0.125 nan 8.150 nan 0.000 0.498 24 P HA 0.173 nan 4.420 nan 0.000 0.269 24 P C 0.302 177.600 177.300 -0.003 0.000 1.209 24 P CA 0.178 63.276 63.100 -0.002 0.000 0.776 24 P CB 0.608 32.308 31.700 0.000 0.000 0.876 25 G N 1.734 110.532 108.800 -0.003 0.000 2.354 25 G HA2 0.098 4.058 3.960 -0.000 0.000 0.266 25 G HA3 0.098 4.058 3.960 -0.000 0.000 0.266 25 G C -0.306 174.600 174.900 0.010 0.000 1.242 25 G CA -0.135 44.965 45.100 -0.000 0.000 0.923 25 G HN 0.454 nan 8.290 nan 0.000 0.476 26 D N 3.253 123.659 120.400 0.010 0.000 2.365 26 D HA 0.247 4.887 4.640 -0.000 0.000 0.237 26 D C -1.325 174.995 176.300 0.033 0.000 1.190 26 D CA -2.363 51.645 54.000 0.015 0.000 0.867 26 D CB 1.828 42.630 40.800 0.003 0.000 1.050 26 D HN 0.077 nan 8.370 nan 0.000 0.491 27 P HA -0.110 nan 4.420 nan 0.000 0.219 27 P C 1.501 178.871 177.300 0.117 0.000 1.150 27 P CA 0.349 63.529 63.100 0.134 0.000 0.814 27 P CB 0.412 32.187 31.700 0.125 0.000 0.787 28 V N 0.332 120.272 119.914 0.044 0.000 2.307 28 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 28 V C 2.550 178.602 176.094 -0.070 0.000 1.045 28 V CA 2.129 64.423 62.300 -0.010 0.000 1.024 28 V CB -1.209 30.613 31.823 -0.002 0.000 0.651 28 V HN 0.143 nan 8.190 nan 0.000 0.449 29 E N 1.007 121.178 120.200 -0.047 0.000 2.208 29 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 29 E C 2.148 178.692 176.600 -0.093 0.000 0.988 29 E CA 1.338 57.702 56.400 -0.061 0.000 0.828 29 E CB -0.564 29.116 29.700 -0.033 0.000 0.763 29 E HN 0.465 nan 8.360 nan 0.000 0.478 30 G N 0.893 109.641 108.800 -0.086 0.000 2.418 30 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 30 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 30 G C 1.675 176.406 174.900 -0.281 0.000 1.158 30 G CA 0.657 45.700 45.100 -0.097 0.000 0.771 30 G HN 0.204 nan 8.290 nan 0.000 0.545 31 R N 0.523 120.664 120.500 -0.599 0.000 2.096 31 R HA -0.125 4.215 4.340 -0.000 0.000 0.240 31 R C 2.558 178.628 176.300 -0.384 0.000 1.139 31 R CA 1.719 57.293 56.100 -0.876 0.000 0.952 31 R CB -0.390 29.401 30.300 -0.849 0.000 0.854 31 R HN 0.354 nan 8.270 nan 0.000 0.436 32 R N 0.646 121.005 120.500 -0.236 0.000 2.073 32 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 32 R C 2.417 178.656 176.300 -0.101 0.000 1.134 32 R CA 1.593 57.613 56.100 -0.133 0.000 0.952 32 R CB -0.411 29.835 30.300 -0.090 0.000 0.850 32 R HN 0.269 nan 8.270 nan 0.000 0.433 33 L N 0.314 121.478 121.223 -0.098 0.000 2.265 33 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 33 L C 2.502 179.335 176.870 -0.062 0.000 1.117 33 L CA 1.049 55.850 54.840 -0.065 0.000 0.782 33 L CB -0.263 41.760 42.059 -0.061 0.000 0.914 33 L HN 0.253 nan 8.230 nan 0.000 0.441 34 M N -0.800 118.748 119.600 -0.087 0.000 2.419 34 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 34 M C 2.080 178.369 176.300 -0.018 0.000 1.082 34 M CA 1.642 56.908 55.300 -0.057 0.000 1.119 34 M CB -0.306 32.258 32.600 -0.059 0.000 1.398 34 M HN 0.400 nan 8.290 nan 0.000 0.453 35 T N -3.977 110.561 114.554 -0.027 0.000 3.037 35 T HA 0.047 4.397 4.350 -0.000 0.000 0.251 35 T C 0.557 175.262 174.700 0.009 0.000 1.079 35 T CA -0.175 61.923 62.100 -0.003 0.000 1.067 35 T CB -0.082 68.776 68.868 -0.016 0.000 0.948 35 T HN 0.056 nan 8.240 nan 0.000 0.496 36 D N 1.761 122.165 120.400 0.007 0.000 2.339 36 D HA 0.192 4.832 4.640 -0.000 0.000 0.256 36 D C 1.150 177.485 176.300 0.058 0.000 1.214 36 D CA -0.389 53.626 54.000 0.025 0.000 0.877 36 D CB 1.120 41.932 40.800 0.021 0.000 1.111 36 D HN 0.189 nan 8.370 nan 0.000 0.478 37 R N 2.367 122.902 120.500 0.057 0.000 2.152 37 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 37 R C 1.813 178.244 176.300 0.217 0.000 1.117 37 R CA 1.263 57.420 56.100 0.096 0.000 0.981 37 R CB 0.039 30.328 30.300 -0.018 0.000 0.870 37 R HN 0.357 nan 8.270 nan 0.000 0.451 38 S N -0.902 114.907 115.700 0.183 0.000 2.453 38 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 38 S C 1.233 175.929 174.600 0.161 0.000 1.005 38 S CA 0.877 59.213 58.200 0.226 0.000 0.949 38 S CB 0.201 63.491 63.200 0.150 0.000 0.774 38 S HN 0.181 nan 8.310 nan 0.000 0.510 39 V N 0.136 120.126 119.914 0.126 0.000 4.590 39 V HA 0.425 4.545 4.120 -0.000 0.000 0.180 39 V C 2.594 178.758 176.094 0.117 0.000 1.032 39 V CA 0.451 62.809 62.300 0.098 0.000 1.463 39 V CB -1.171 30.678 31.823 0.044 0.000 2.093 39 V HN 0.332 nan 8.190 nan 0.000 0.413 40 G N -0.197 108.616 108.800 0.022 0.000 2.394 40 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 40 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 40 G C 0.811 175.753 174.900 0.070 0.000 1.165 40 G CA 0.983 46.029 45.100 -0.091 0.000 0.784 40 G HN 0.653 nan 8.290 nan 0.000 0.535 41 N N -1.112 117.651 118.700 0.105 0.000 2.716 41 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 41 N C 1.193 176.786 175.510 0.139 0.000 1.033 41 N CA 0.644 53.775 53.050 0.134 0.000 0.727 41 N CB -1.512 37.091 38.487 0.193 0.000 0.950 41 N HN 0.326 nan 8.380 nan 0.000 0.541 42 C N -0.767 118.591 119.300 0.097 0.000 2.466 42 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 42 C C 2.483 177.578 174.990 0.176 0.000 1.288 42 C CA 0.542 59.647 59.018 0.146 0.000 1.722 42 C CB -1.162 26.624 27.740 0.076 0.000 2.017 42 C HN 0.701 nan 8.230 nan 0.000 0.488 43 I N 3.200 123.840 120.570 0.117 0.000 2.264 43 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 43 I C 2.509 178.681 176.117 0.092 0.000 1.111 43 I CA 1.590 62.954 61.300 0.106 0.000 1.382 43 I CB -1.674 36.372 38.000 0.077 0.000 1.060 43 I HN 0.180 nan 8.210 nan 0.000 0.418 44 A N -0.559 122.309 122.820 0.080 0.000 2.084 44 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 44 A C 2.247 179.850 177.584 0.031 0.000 1.161 44 A CA 2.197 54.267 52.037 0.056 0.000 0.653 44 A CB -1.070 17.964 19.000 0.057 0.000 0.802 44 A HN 0.652 nan 8.150 nan 0.000 0.457 45 C N -2.842 116.468 119.300 0.017 0.000 3.449 45 C HA 0.341 4.801 4.460 -0.000 0.000 0.404 45 C C 0.431 175.285 174.990 -0.227 0.000 1.383 45 C CA -0.544 58.403 59.018 -0.118 0.000 1.936 45 C CB -0.360 27.267 27.740 -0.188 0.000 2.738 45 C HN 0.571 nan 8.230 nan 0.000 0.663 46 H N 1.175 120.277 119.070 0.052 0.000 2.538 46 H HA 0.329 4.885 4.556 -0.000 0.000 0.353 46 H C -0.757 174.597 175.328 0.042 0.000 1.109 46 H CA 0.007 56.082 56.048 0.045 0.000 1.192 46 H CB 1.269 31.063 29.762 0.054 0.000 1.555 46 H HN 0.361 nan 8.280 nan 0.000 0.518 47 E N 2.603 122.905 120.200 0.170 0.000 2.289 47 E HA 0.310 4.660 4.350 -0.000 0.000 0.278 47 E C -1.012 175.647 176.600 0.099 0.000 1.032 47 E CA -0.522 55.940 56.400 0.104 0.000 0.854 47 E CB 0.783 30.521 29.700 0.063 0.000 1.046 47 E HN 0.220 nan 8.360 nan 0.000 0.409 48 V N 4.753 124.715 119.914 0.081 0.000 2.398 48 V HA 0.026 4.146 4.120 -0.000 0.000 0.282 48 V C 1.016 177.142 176.094 0.053 0.000 1.014 48 V CA -0.528 61.815 62.300 0.073 0.000 0.838 48 V CB 1.195 33.093 31.823 0.124 0.000 1.018 48 V HN 0.876 nan 8.190 nan 0.000 0.432 49 T N 1.898 116.469 114.554 0.029 0.000 2.929 49 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 49 T C 1.661 176.374 174.700 0.021 0.000 1.085 49 T CA 2.122 64.231 62.100 0.014 0.000 1.125 49 T CB 0.059 68.928 68.868 0.001 0.000 0.874 49 T HN 0.710 nan 8.240 nan 0.000 0.494 50 E N 0.312 120.536 120.200 0.040 0.000 2.107 50 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 50 E C 2.203 178.847 176.600 0.073 0.000 0.982 50 E CA 0.822 57.256 56.400 0.056 0.000 0.809 50 E CB -0.194 29.549 29.700 0.072 0.000 0.756 50 E HN 0.569 nan 8.360 nan 0.000 0.459 51 M N 0.627 120.280 119.600 0.089 0.000 2.117 51 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 51 M C 1.360 177.674 176.300 0.024 0.000 1.065 51 M CA 1.011 56.347 55.300 0.060 0.000 1.114 51 M CB -0.676 31.954 32.600 0.050 0.000 1.361 51 M HN 0.065 nan 8.290 nan 0.000 0.408 56 F N 1.582 121.535 119.950 0.005 0.000 2.905 56 F HA -0.193 4.334 4.527 -0.000 0.000 0.311 56 F C -1.814 173.991 175.800 0.008 0.000 1.005 56 F CA 0.174 58.176 58.000 0.003 0.000 1.029 56 F CB -0.882 38.117 39.000 -0.002 0.000 1.151 56 F HN 0.356 nan 8.300 nan 0.000 0.805 57 P HA 0.344 nan 4.420 nan 0.000 0.274 57 P C 0.659 178.011 177.300 0.087 0.000 1.231 57 P CA 0.191 63.347 63.100 0.094 0.000 0.790 57 P CB 0.932 32.672 31.700 0.066 0.000 0.951 58 G N 0.189 109.028 108.800 0.064 0.000 2.634 58 G HA2 0.388 4.348 3.960 -0.000 0.000 0.255 58 G HA3 0.388 4.348 3.960 -0.000 0.000 0.255 58 G C 0.546 175.449 174.900 0.004 0.000 1.205 58 G CA -0.092 45.026 45.100 0.031 0.000 0.884 58 G HN 0.614 nan 8.290 nan 0.000 0.549 59 T N -2.447 112.099 114.554 -0.013 0.000 3.170 59 T HA 0.196 4.546 4.350 -0.000 0.000 0.288 59 T C 1.649 176.315 174.700 -0.056 0.000 0.992 59 T CA 0.224 62.309 62.100 -0.025 0.000 0.909 59 T CB 0.405 69.272 68.868 -0.003 0.000 1.133 59 T HN 0.123 nan 8.240 nan 0.000 0.530 60 V N 1.659 121.522 119.914 -0.084 0.000 2.270 60 V HA 0.202 4.322 4.120 -0.000 0.000 0.245 60 V C 1.983 177.985 176.094 -0.154 0.000 1.043 60 V CA 1.734 63.976 62.300 -0.097 0.000 1.014 60 V CB -0.983 30.790 31.823 -0.084 0.000 0.645 60 V HN 0.742 nan 8.190 nan 0.000 0.447 61 G N 0.765 109.380 108.800 -0.308 0.000 2.476 61 G HA2 0.486 4.446 3.960 -0.000 0.000 0.286 61 G HA3 0.486 4.446 3.960 -0.000 0.000 0.286 61 G C -2.588 172.203 174.900 -0.181 0.000 1.177 61 G CA -0.870 43.965 45.100 -0.441 0.000 0.870 61 G HN 0.258 nan 8.290 nan 0.000 0.528 62 P HA 0.141 nan 4.420 nan 0.000 0.274 62 P C 0.302 177.731 177.300 0.215 0.000 1.237 62 P CA -0.278 62.883 63.100 0.101 0.000 0.793 62 P CB 1.114 32.866 31.700 0.088 0.000 0.977 63 S N 0.784 116.552 115.700 0.114 0.000 2.558 63 S HA 0.015 4.485 4.470 -0.000 0.000 0.293 63 S C 1.223 175.870 174.600 0.077 0.000 1.292 63 S CA -0.270 57.989 58.200 0.099 0.000 1.063 63 S CB -0.669 62.556 63.200 0.041 0.000 0.831 63 S HN 0.331 nan 8.310 nan 0.000 0.499 64 L N 2.673 123.925 121.223 0.049 0.000 2.592 64 L HA 0.192 4.532 4.340 -0.000 0.000 0.227 64 L C 0.186 177.025 176.870 -0.052 0.000 1.127 64 L CA -0.296 54.524 54.840 -0.033 0.000 0.884 64 L CB -0.295 41.703 42.059 -0.103 0.000 1.065 64 L HN 0.550 nan 8.230 nan 0.000 0.457 65 D N 1.796 122.178 120.400 -0.031 0.000 2.658 65 D HA 0.060 4.700 4.640 -0.000 0.000 0.230 65 D C 1.379 177.635 176.300 -0.074 0.000 1.118 65 D CA 1.375 55.345 54.000 -0.049 0.000 0.848 65 D CB 0.510 41.292 40.800 -0.031 0.000 1.160 65 D HN 0.316 nan 8.370 nan 0.000 0.497 66 G N 1.482 110.228 108.800 -0.091 0.000 2.203 66 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.263 66 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.263 66 G C 1.080 175.895 174.900 -0.141 0.000 1.012 66 G CA 0.390 45.427 45.100 -0.104 0.000 0.749 66 G HN 0.530 nan 8.290 nan 0.000 0.512 67 V N -0.021 119.807 119.914 -0.144 0.000 2.515 67 V HA 0.109 4.229 4.120 -0.000 0.000 0.250 67 V C 2.933 178.938 176.094 -0.147 0.000 1.058 67 V CA 2.702 64.892 62.300 -0.184 0.000 1.064 67 V CB -0.431 31.339 31.823 -0.088 0.000 0.675 67 V HN 1.090 nan 8.190 nan 0.000 0.461 68 A N -0.370 122.388 122.820 -0.103 0.000 2.019 68 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 68 A C 2.325 179.869 177.584 -0.066 0.000 1.164 68 A CA 1.863 53.858 52.037 -0.069 0.000 0.644 68 A CB -0.650 18.300 19.000 -0.082 0.000 0.805 68 A HN 0.758 nan 8.150 nan 0.000 0.449 69 A N 0.402 123.165 122.820 -0.095 0.000 2.016 69 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 69 A C 2.191 179.719 177.584 -0.094 0.000 1.162 69 A CA 1.242 53.230 52.037 -0.081 0.000 0.662 69 A CB -0.298 18.654 19.000 -0.081 0.000 0.812 69 A HN 0.698 nan 8.150 nan 0.000 0.450 70 R N -2.833 117.556 120.500 -0.186 0.000 2.206 70 R HA 0.161 4.501 4.340 -0.000 0.000 0.198 70 R C -0.605 175.646 176.300 -0.081 0.000 0.986 70 R CA 0.180 56.136 56.100 -0.240 0.000 1.029 70 R CB -0.066 29.948 30.300 -0.476 0.000 0.966 70 R HN 0.346 nan 8.270 nan 0.000 0.487 71 Y N 1.669 121.968 120.300 -0.002 0.000 2.429 71 Y HA 0.539 5.089 4.550 0.000 0.000 0.342 71 Y C -2.346 173.532 175.900 -0.036 0.000 1.004 71 Y CA -4.280 53.811 58.100 -0.015 0.000 1.075 71 Y CB 1.072 39.518 38.460 -0.022 0.000 1.214 71 Y HN -0.104 nan 8.280 nan 0.000 0.455 72 P HA 0.040 nan 4.420 nan 0.000 0.269 72 P C 0.886 178.180 177.300 -0.010 0.000 1.215 72 P CA -0.043 63.081 63.100 0.040 0.000 0.780 72 P CB 0.946 32.668 31.700 0.037 0.000 0.898 73 E N 1.941 122.134 120.200 -0.012 0.000 2.085 73 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 73 E C 1.700 178.261 176.600 -0.065 0.000 0.994 73 E CA 1.533 57.916 56.400 -0.029 0.000 0.801 73 E CB -0.376 29.313 29.700 -0.019 0.000 0.743 73 E HN 0.488 nan 8.360 nan 0.000 0.453 74 A N 0.866 123.644 122.820 -0.071 0.000 1.972 74 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 74 A C 2.155 179.576 177.584 -0.272 0.000 1.169 74 A CA 1.511 53.494 52.037 -0.090 0.000 0.635 74 A CB -0.488 18.518 19.000 0.010 0.000 0.810 74 A HN 0.456 nan 8.150 nan 0.000 0.446 75 M N -0.641 118.660 119.600 -0.500 0.000 2.193 75 M HA -0.002 4.478 4.480 -0.000 0.000 0.265 75 M C 1.881 177.958 176.300 -0.372 0.000 1.071 75 M CA 1.444 56.258 55.300 -0.811 0.000 1.140 75 M CB -0.233 31.838 32.600 -0.881 0.000 1.369 75 M HN 0.418 nan 8.290 nan 0.000 0.423 76 I N -0.228 120.233 120.570 -0.183 0.000 2.179 76 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 76 I C 2.628 178.710 176.117 -0.059 0.000 1.088 76 I CA 1.452 62.714 61.300 -0.064 0.000 1.357 76 I CB -0.647 37.351 38.000 -0.004 0.000 1.051 76 I HN 0.384 nan 8.210 nan 0.000 0.409 77 R N 1.241 121.698 120.500 -0.071 0.000 2.083 77 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 77 R C 2.350 178.627 176.300 -0.038 0.000 1.137 77 R CA 1.806 57.874 56.100 -0.052 0.000 0.951 77 R CB -0.624 29.643 30.300 -0.055 0.000 0.851 77 R HN 0.405 nan 8.270 nan 0.000 0.434 78 G N 1.163 109.919 108.800 -0.073 0.000 2.440 78 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 78 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 78 G C 1.479 176.363 174.900 -0.026 0.000 1.154 78 G CA 1.048 46.118 45.100 -0.051 0.000 0.767 78 G HN 0.324 nan 8.290 nan 0.000 0.552 79 I N 0.114 120.653 120.570 -0.052 0.000 2.361 79 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 79 I C 2.559 178.761 176.117 0.142 0.000 1.133 79 I CA 0.696 62.018 61.300 0.036 0.000 1.413 79 I CB -0.058 37.986 38.000 0.073 0.000 1.073 79 I HN 0.145 nan 8.210 nan 0.000 0.424 80 L N -0.814 120.476 121.223 0.111 0.000 2.249 80 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 80 L C 2.410 179.415 176.870 0.225 0.000 1.090 80 L CA 0.328 55.272 54.840 0.174 0.000 0.802 80 L CB -0.161 41.933 42.059 0.058 0.000 0.947 80 L HN 0.016 nan 8.230 nan 0.000 0.453 81 V N -0.337 119.668 119.914 0.151 0.000 2.307 81 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 81 V C 0.698 176.918 176.094 0.209 0.000 1.045 81 V CA 1.412 63.836 62.300 0.206 0.000 1.024 81 V CB -0.344 31.572 31.823 0.155 0.000 0.651 81 V HN 0.518 nan 8.190 nan 0.000 0.449 82 N N -1.246 117.540 118.700 0.144 0.000 3.112 82 N HA 0.024 4.764 4.740 -0.000 0.000 0.231 82 N C 0.813 176.376 175.510 0.089 0.000 1.385 82 N CA 0.615 53.728 53.050 0.106 0.000 0.790 82 N CB 1.072 39.598 38.487 0.065 0.000 1.563 82 N HN 0.158 nan 8.380 nan 0.000 0.613 83 S N 1.779 117.560 115.700 0.136 0.000 2.420 83 S HA -0.199 4.271 4.470 -0.000 0.000 0.237 83 S C 1.519 176.199 174.600 0.134 0.000 1.023 83 S CA 1.028 59.331 58.200 0.173 0.000 0.991 83 S CB -0.016 63.350 63.200 0.277 0.000 0.792 83 S HN 0.421 nan 8.310 nan 0.000 0.488 84 K N 1.772 122.230 120.400 0.096 0.000 2.283 84 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 84 K C 1.878 178.494 176.600 0.025 0.000 1.048 84 K CA 0.840 57.171 56.287 0.073 0.000 0.948 84 K CB -0.302 32.226 32.500 0.046 0.000 0.742 84 K HN 0.334 nan 8.250 nan 0.000 0.458 85 N N -0.293 118.407 118.700 -0.001 0.000 2.244 85 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 85 N C 1.399 176.859 175.510 -0.084 0.000 1.016 85 N CA 1.038 54.071 53.050 -0.029 0.000 0.866 85 N CB 0.105 38.582 38.487 -0.017 0.000 0.980 85 N HN -0.010 nan 8.380 nan 0.000 0.430 86 V N -0.929 118.882 119.914 -0.172 0.000 2.672 86 V HA 0.153 4.273 4.120 -0.000 0.000 0.242 86 V C -0.015 175.736 176.094 -0.571 0.000 1.059 86 V CA 0.703 62.743 62.300 -0.433 0.000 1.081 86 V CB -0.011 31.418 31.823 -0.657 0.000 0.752 86 V HN 0.010 nan 8.190 nan 0.000 0.472 87 F N 1.482 121.440 119.950 0.014 0.000 2.443 87 F HA 0.509 5.036 4.527 -0.000 0.000 0.369 87 F C -2.654 173.160 175.800 0.023 0.000 1.090 87 F CA -2.552 55.461 58.000 0.021 0.000 1.129 87 F CB 0.761 39.782 39.000 0.035 0.000 1.367 87 F HN -0.015 nan 8.300 nan 0.000 0.465 88 P HA 0.051 nan 4.420 nan 0.000 0.265 88 P C 0.016 177.375 177.300 0.098 0.000 1.193 88 P CA 0.508 63.663 63.100 0.093 0.000 0.765 88 P CB 0.462 32.198 31.700 0.059 0.000 0.823 89 E N -1.881 118.363 120.200 0.074 0.000 3.673 89 E HA -0.239 4.111 4.350 -0.000 0.000 0.309 89 E C 0.285 176.925 176.600 0.067 0.000 0.819 89 E CA 0.920 57.355 56.400 0.059 0.000 1.111 89 E CB -1.992 27.735 29.700 0.045 0.000 1.561 89 E HN 0.516 nan 8.360 nan 0.000 0.450 90 T N 0.030 114.645 114.554 0.101 0.000 2.939 90 T HA 0.138 4.488 4.350 -0.000 0.000 0.319 90 T C 1.600 176.341 174.700 0.068 0.000 1.082 90 T CA 0.492 62.648 62.100 0.092 0.000 1.133 90 T CB 1.230 70.198 68.868 0.166 0.000 1.019 90 T HN 0.357 nan 8.240 nan 0.000 0.548 91 V N 3.614 123.554 119.914 0.044 0.000 3.306 91 V HA 0.246 4.366 4.120 -0.000 0.000 0.264 91 V C 1.343 177.470 176.094 0.056 0.000 1.149 91 V CA 0.502 62.826 62.300 0.039 0.000 1.143 91 V CB -1.080 30.755 31.823 0.020 0.000 0.767 91 V HN 0.907 nan 8.190 nan 0.000 0.476 92 M N 2.640 122.291 119.600 0.086 0.000 2.327 92 M HA 0.265 4.745 4.480 -0.000 0.000 0.353 92 M C -2.201 174.149 176.300 0.083 0.000 1.539 92 M CA -1.122 54.261 55.300 0.139 0.000 1.039 92 M CB 0.394 33.130 32.600 0.228 0.000 1.967 92 M HN 0.079 nan 8.290 nan 0.000 0.459 93 P HA 0.021 nan 4.420 nan 0.000 0.269 93 P C -1.500 175.601 177.300 -0.331 0.000 1.211 93 P CA 0.030 62.982 63.100 -0.246 0.000 0.781 93 P CB 0.461 31.855 31.700 -0.510 0.000 0.877 94 A N 2.100 124.790 122.820 -0.217 0.000 2.260 94 A HA 0.267 4.587 4.320 -0.000 0.000 0.312 94 A C -0.140 177.368 177.584 -0.126 0.000 1.321 94 A CA -0.215 51.783 52.037 -0.065 0.000 0.928 94 A CB -0.545 18.492 19.000 0.062 0.000 1.158 94 A HN 0.577 nan 8.150 nan 0.000 0.542 95 Y N 0.925 121.330 120.300 0.175 0.000 2.523 95 Y HA 0.023 4.573 4.550 0.000 0.000 0.279 95 Y C 0.782 176.844 175.900 0.271 0.000 1.139 95 Y CA 1.041 59.248 58.100 0.179 0.000 1.296 95 Y CB 0.285 38.828 38.460 0.139 0.000 1.045 95 Y HN 0.797 nan 8.280 nan 0.000 0.538 96 Y N 0.392 120.803 120.300 0.184 0.000 2.715 96 Y HA 0.376 4.926 4.550 0.000 0.000 0.255 96 Y C -0.060 175.906 175.900 0.110 0.000 1.139 96 Y CA -1.069 57.111 58.100 0.133 0.000 1.151 96 Y CB 0.035 38.559 38.460 0.107 0.000 1.201 96 Y HN -0.262 nan 8.280 nan 0.000 0.556 97 R N 0.690 121.271 120.500 0.134 0.000 2.474 97 R HA 0.485 4.825 4.340 -0.000 0.000 0.295 97 R C 0.506 176.920 176.300 0.190 0.000 0.980 97 R CA -0.039 56.110 56.100 0.082 0.000 0.934 97 R CB 1.735 32.070 30.300 0.058 0.000 1.101 97 R HN 0.124 nan 8.270 nan 0.000 0.469 98 V N -1.944 118.023 119.914 0.088 0.000 3.252 98 V HA 0.319 4.439 4.120 -0.000 0.000 0.320 98 V C -0.179 176.016 176.094 0.167 0.000 1.459 98 V CA -0.195 62.207 62.300 0.170 0.000 1.095 98 V CB -0.277 31.544 31.823 -0.002 0.000 0.997 98 V HN 0.875 nan 8.190 nan 0.000 0.469 99 E N -1.051 119.121 120.200 -0.047 0.000 2.416 99 E HA 0.633 4.983 4.350 -0.000 0.000 0.280 99 E C 0.300 176.571 176.600 -0.548 0.000 1.055 99 E CA -0.710 55.590 56.400 -0.167 0.000 0.825 99 E CB 1.093 30.736 29.700 -0.095 0.000 1.312 99 E HN 1.008 nan 8.360 nan 0.000 0.452 100 G N 0.260 108.838 108.800 -0.370 0.000 2.132 100 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 100 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 100 G C -0.488 174.155 174.900 -0.429 0.000 1.000 100 G CA 0.100 44.975 45.100 -0.375 0.000 0.693 100 G HN 0.310 nan 8.290 nan 0.000 0.515 101 F N -0.179 119.751 119.950 -0.033 0.000 2.403 101 F HA 0.716 5.243 4.527 0.000 0.000 0.326 101 F C 0.770 176.553 175.800 -0.028 0.000 1.099 101 F CA -1.033 56.946 58.000 -0.034 0.000 1.036 101 F CB 0.958 39.931 39.000 -0.044 0.000 1.336 101 F HN 0.023 nan 8.300 nan 0.000 0.497 102 N N 0.550 119.370 118.700 0.199 0.000 2.549 102 N HA 0.256 4.996 4.740 -0.000 0.000 0.281 102 N C -1.089 174.461 175.510 0.066 0.000 1.084 102 N CA -0.609 52.497 53.050 0.093 0.000 0.862 102 N CB 0.717 39.242 38.487 0.062 0.000 1.333 102 N HN 0.572 nan 8.380 nan 0.000 0.523 103 R N 0.658 121.185 120.500 0.044 0.000 3.336 103 R HA -0.114 4.226 4.340 -0.000 0.000 0.260 103 R C -1.911 174.381 176.300 -0.014 0.000 1.032 103 R CA 0.212 56.321 56.100 0.014 0.000 0.693 103 R CB -1.780 28.525 30.300 0.008 0.000 1.134 103 R HN 0.520 nan 8.270 nan 0.000 0.433 104 P HA 0.213 nan 4.420 nan 0.000 0.271 104 P C 0.354 177.587 177.300 -0.112 0.000 1.216 104 P CA 0.174 63.200 63.100 -0.123 0.000 0.776 104 P CB 1.233 32.821 31.700 -0.187 0.000 0.881 105 G N 1.343 110.053 108.800 -0.150 0.000 2.600 105 G HA2 0.572 4.532 3.960 -0.000 0.000 0.303 105 G HA3 0.572 4.532 3.960 -0.000 0.000 0.303 105 G C -0.688 174.117 174.900 -0.160 0.000 1.253 105 G CA -1.077 43.949 45.100 -0.123 0.000 0.974 105 G HN 0.450 nan 8.290 nan 0.000 0.483 106 I N 2.150 122.649 120.570 -0.119 0.000 2.421 106 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 106 I C 1.392 177.416 176.117 -0.155 0.000 1.089 106 I CA 0.720 61.949 61.300 -0.119 0.000 1.354 106 I CB 0.308 38.267 38.000 -0.068 0.000 1.413 106 I HN 0.948 nan 8.210 nan 0.000 0.513 107 A N 6.237 128.911 122.820 -0.243 0.000 5.395 107 A HA -0.314 4.006 4.320 -0.000 0.000 0.332 107 A C 0.471 177.731 177.584 -0.541 0.000 1.754 107 A CA 1.770 53.564 52.037 -0.405 0.000 0.716 107 A CB -1.185 17.721 19.000 -0.157 0.000 1.411 107 A HN 0.682 nan 8.150 nan 0.000 0.398 108 F N 0.849 120.788 119.950 -0.019 0.000 2.837 108 F HA 0.327 4.854 4.527 -0.000 0.000 0.298 108 F C 2.003 177.794 175.800 -0.015 0.000 1.161 108 F CA 0.713 58.703 58.000 -0.017 0.000 1.353 108 F CB 0.174 39.168 39.000 -0.011 0.000 0.951 108 F HN 0.622 nan 8.300 nan 0.000 0.508 109 T N -4.847 109.748 114.554 0.068 0.000 3.107 109 T HA 0.052 4.402 4.350 -0.000 0.000 0.249 109 T C 1.412 176.128 174.700 0.026 0.000 1.096 109 T CA 0.689 62.816 62.100 0.046 0.000 1.012 109 T CB -0.085 68.792 68.868 0.015 0.000 0.977 109 T HN 0.138 nan 8.240 nan 0.000 0.527 110 S N 0.030 115.741 115.700 0.018 0.000 2.981 110 S HA -0.159 4.311 4.470 -0.000 0.000 0.274 110 S C 0.262 174.858 174.600 -0.008 0.000 1.297 110 S CA 1.036 59.240 58.200 0.007 0.000 1.266 110 S CB -1.253 61.959 63.200 0.019 0.000 1.542 110 S HN 0.722 nan 8.310 nan 0.000 0.674 111 K N 1.868 122.259 120.400 -0.016 0.000 2.172 111 K HA 0.311 4.631 4.320 -0.000 0.000 0.276 111 K C -2.520 174.061 176.600 -0.032 0.000 1.013 111 K CA -2.017 54.258 56.287 -0.019 0.000 0.913 111 K CB 0.714 33.204 32.500 -0.016 0.000 1.055 111 K HN 0.061 nan 8.250 nan 0.000 0.461 112 P HA 0.052 nan 4.420 nan 0.000 0.271 112 P C -0.233 177.047 177.300 -0.033 0.000 1.216 112 P CA 0.114 63.197 63.100 -0.029 0.000 0.771 112 P CB 0.391 32.081 31.700 -0.016 0.000 0.864 113 I N 1.123 121.667 120.570 -0.043 0.000 2.598 113 I HA 0.176 4.346 4.170 -0.000 0.000 0.284 113 I C 1.294 177.398 176.117 -0.022 0.000 1.140 113 I CA 0.541 61.816 61.300 -0.041 0.000 1.420 113 I CB -0.116 37.850 38.000 -0.056 0.000 1.387 113 I HN 0.410 nan 8.210 nan 0.000 0.553 114 E N 5.075 125.264 120.200 -0.018 0.000 2.199 114 E HA 0.659 5.009 4.350 -0.000 0.000 0.265 114 E C 0.169 176.763 176.600 -0.010 0.000 0.882 114 E CA -0.235 56.158 56.400 -0.011 0.000 0.759 114 E CB 1.599 31.294 29.700 -0.009 0.000 1.148 114 E HN 1.127 nan 8.360 nan 0.000 0.412 115 G N 1.060 109.857 108.800 -0.006 0.000 2.627 115 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 115 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 115 G C -0.051 174.846 174.900 -0.004 0.000 1.331 115 G CA -0.251 44.846 45.100 -0.005 0.000 0.891 115 G HN 0.842 nan 8.290 nan 0.000 0.539 116 E N -0.519 119.679 120.200 -0.004 0.000 2.383 116 E HA 0.387 4.737 4.350 -0.000 0.000 0.264 116 E C 0.464 177.061 176.600 -0.005 0.000 1.050 116 E CA -0.247 56.152 56.400 -0.002 0.000 0.896 116 E CB 0.650 30.347 29.700 -0.004 0.000 0.982 116 E HN 0.394 nan 8.360 nan 0.000 0.424 117 I N 3.562 124.136 120.570 0.006 0.000 2.352 117 I HA 0.159 4.329 4.170 -0.000 0.000 0.290 117 I C 0.607 176.719 176.117 -0.008 0.000 1.036 117 I CA -0.130 61.171 61.300 0.002 0.000 1.336 117 I CB 0.610 38.644 38.000 0.057 0.000 1.407 117 I HN 0.290 nan 8.210 nan 0.000 0.497 118 R N 7.233 127.719 120.500 -0.024 0.000 2.410 118 R HA 0.352 4.692 4.340 -0.000 0.000 0.288 118 R C -2.145 174.147 176.300 -0.014 0.000 1.051 118 R CA -1.446 54.644 56.100 -0.017 0.000 1.021 118 R CB 0.722 31.017 30.300 -0.007 0.000 1.032 118 R HN 0.384 nan 8.270 nan 0.000 0.481 119 P HA -0.020 nan 4.420 nan 0.000 0.270 119 P C 0.565 177.922 177.300 0.095 0.000 1.223 119 P CA -0.044 63.086 63.100 0.050 0.000 0.785 119 P CB 0.681 32.413 31.700 0.054 0.000 0.923 120 L N -0.502 120.796 121.223 0.124 0.000 2.127 120 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 120 L C 1.432 178.434 176.870 0.220 0.000 1.089 120 L CA 1.597 56.526 54.840 0.149 0.000 0.757 120 L CB -0.364 41.805 42.059 0.184 0.000 0.899 120 L HN 0.382 nan 8.230 nan 0.000 0.434 121 M N -1.326 118.442 119.600 0.280 0.000 2.530 121 M HA 0.259 4.739 4.480 -0.000 0.000 0.307 121 M C 0.164 176.613 176.300 0.250 0.000 1.161 121 M CA -0.588 54.837 55.300 0.208 0.000 0.903 121 M CB 2.351 35.038 32.600 0.144 0.000 1.711 121 M HN -0.039 nan 8.290 nan 0.000 0.451 122 T N -0.597 114.056 114.554 0.165 0.000 2.766 122 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 122 T C 1.168 175.908 174.700 0.068 0.000 1.024 122 T CA -0.028 62.182 62.100 0.183 0.000 1.018 122 T CB 0.888 69.819 68.868 0.105 0.000 1.002 122 T HN 0.734 nan 8.240 nan 0.000 0.532 123 A N 1.151 123.992 122.820 0.034 0.000 1.883 123 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 123 A C 2.540 180.056 177.584 -0.113 0.000 1.186 123 A CA 1.918 53.840 52.037 -0.191 0.000 0.624 123 A CB -1.760 17.201 19.000 -0.064 0.000 0.822 123 A HN 1.123 nan 8.150 nan 0.000 0.444 124 G N -1.090 107.690 108.800 -0.034 0.000 2.418 124 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 124 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 124 G C 1.618 176.500 174.900 -0.030 0.000 1.158 124 G CA 1.036 46.121 45.100 -0.025 0.000 0.771 124 G HN 0.636 nan 8.290 nan 0.000 0.545 125 Q N -0.338 119.450 119.800 -0.021 0.000 2.084 125 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 125 Q C 2.598 178.569 176.000 -0.049 0.000 0.978 125 Q CA 0.936 56.725 55.803 -0.023 0.000 0.844 125 Q CB -0.173 28.566 28.738 0.001 0.000 0.898 125 Q HN 0.535 nan 8.270 nan 0.000 0.426 126 I N 0.732 121.256 120.570 -0.078 0.000 2.226 126 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 126 I C 2.126 178.194 176.117 -0.081 0.000 1.100 126 I CA 0.921 62.160 61.300 -0.102 0.000 1.374 126 I CB -0.157 37.736 38.000 -0.178 0.000 1.057 126 I HN 0.155 nan 8.210 nan 0.000 0.413 127 E N 0.647 120.798 120.200 -0.081 0.000 2.106 127 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 127 E C 1.721 178.307 176.600 -0.023 0.000 0.984 127 E CA 1.094 57.462 56.400 -0.052 0.000 0.806 127 E CB -0.382 29.288 29.700 -0.051 0.000 0.750 127 E HN 0.457 nan 8.360 nan 0.000 0.458 128 D N 0.329 120.716 120.400 -0.021 0.000 2.104 128 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 128 D C 2.101 178.414 176.300 0.022 0.000 0.994 128 D CA 0.845 54.843 54.000 -0.003 0.000 0.830 128 D CB -0.170 40.621 40.800 -0.016 0.000 0.959 128 D HN 0.013 nan 8.370 nan 0.000 0.452 129 V N 0.401 120.317 119.914 0.003 0.000 2.358 129 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 129 V C 2.633 178.761 176.094 0.057 0.000 1.047 129 V CA 0.861 63.182 62.300 0.034 0.000 1.035 129 V CB -0.379 31.427 31.823 -0.028 0.000 0.658 129 V HN 0.050 nan 8.190 nan 0.000 0.452 130 V N 0.606 120.525 119.914 0.008 0.000 2.287 130 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 130 V C 2.764 178.861 176.094 0.006 0.000 1.053 130 V CA 2.191 64.489 62.300 -0.003 0.000 1.027 130 V CB -1.280 30.527 31.823 -0.026 0.000 0.646 130 V HN 0.564 nan 8.190 nan 0.000 0.447 131 A N -0.814 122.018 122.820 0.021 0.000 1.883 131 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 131 A C 2.186 179.796 177.584 0.043 0.000 1.186 131 A CA 2.380 54.432 52.037 0.025 0.000 0.624 131 A CB -0.838 18.182 19.000 0.033 0.000 0.822 131 A HN 0.679 nan 8.150 nan 0.000 0.444 132 Y N 0.488 120.769 120.300 -0.031 0.000 2.200 132 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 132 Y C 1.891 177.772 175.900 -0.031 0.000 1.137 132 Y CA 1.723 59.805 58.100 -0.030 0.000 1.163 132 Y CB -0.313 38.127 38.460 -0.032 0.000 0.988 132 Y HN 0.207 nan 8.280 nan 0.000 0.518 133 L N -0.574 120.552 121.223 -0.162 0.000 2.191 133 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 133 L C 2.177 178.926 176.870 -0.202 0.000 1.103 133 L CA 0.767 55.471 54.840 -0.227 0.000 0.769 133 L CB -0.525 41.489 42.059 -0.075 0.000 0.908 133 L HN 0.274 nan 8.230 nan 0.000 0.438 134 M N -0.433 119.086 119.600 -0.135 0.000 2.460 134 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 134 M C 2.314 178.542 176.300 -0.120 0.000 1.071 134 M CA 1.610 56.852 55.300 -0.098 0.000 1.096 134 M CB -1.367 31.200 32.600 -0.056 0.000 1.408 134 M HN 0.411 nan 8.290 nan 0.000 0.463 135 T N -2.766 111.678 114.554 -0.183 0.000 3.081 135 T HA 0.129 4.479 4.350 -0.000 0.000 0.255 135 T C 1.024 175.610 174.700 -0.190 0.000 1.113 135 T CA 0.025 62.025 62.100 -0.168 0.000 1.082 135 T CB -0.310 68.457 68.868 -0.169 0.000 0.939 135 T HN 0.314 nan 8.240 nan 0.000 0.506 136 L N 3.913 124.991 121.223 -0.243 0.000 2.391 136 L HA 0.303 4.643 4.340 -0.000 0.000 0.249 136 L C 0.805 177.596 176.870 -0.132 0.000 1.308 136 L CA -0.574 54.145 54.840 -0.201 0.000 1.209 136 L CB -0.950 40.966 42.059 -0.240 0.000 1.401 136 L HN 0.410 nan 8.230 nan 0.000 0.416 137 T N 0.000 114.492 114.554 -0.103 0.000 3.816 137 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 137 T CA 0.000 62.053 62.100 -0.079 0.000 1.349 137 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 137 T HN 0.000 nan 8.240 nan 0.000 0.658