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 1fma_1_E DATA FIRST_RESID 2 DATA SEQUENCE AETKIVVGPQ PFSVGEEYPW LAERDEDGAV VTFTGKVRXX XXXXXVNALT DATA SEQUENCE LEHYPGMTEK ALAEIVDEAR NRWPLGRVTV IHRIGELWPG DEIVFVGVTS DATA SEQUENCE AHRSSAFEAG QFIMDYLKTR APFWKREATP EGDRWVEARE SDQQAAKRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 E N 1.230 121.480 120.200 0.083 0.000 2.383 3 E HA 0.447 4.802 4.350 0.008 0.000 0.264 3 E C -0.762 176.017 176.600 0.298 0.000 1.050 3 E CA 0.449 56.975 56.400 0.209 0.000 0.896 3 E CB 0.828 30.744 29.700 0.361 0.000 0.982 3 E HN 0.282 nan 8.360 nan 0.000 0.424 4 T N 2.468 117.171 114.554 0.249 0.000 2.812 4 T HA 0.264 4.619 4.350 0.008 0.000 0.282 4 T C -0.198 174.575 174.700 0.121 0.000 0.990 4 T CA -0.701 61.524 62.100 0.208 0.000 0.960 4 T CB 1.375 70.311 68.868 0.114 0.000 0.948 4 T HN 0.236 nan 8.240 nan 0.000 0.438 5 K N 4.151 124.594 120.400 0.073 0.000 2.265 5 K HA 0.533 4.858 4.320 0.008 0.000 0.267 5 K C -1.020 175.567 176.600 -0.023 0.000 0.994 5 K CA -0.700 55.523 56.287 -0.107 0.000 0.860 5 K CB 0.490 32.783 32.500 -0.346 0.000 1.099 5 K HN 0.389 nan 8.250 nan 0.000 0.448 6 I N 5.212 125.769 120.570 -0.022 0.000 2.418 6 I HA 0.323 4.498 4.170 0.008 0.000 0.287 6 I C -0.785 175.338 176.117 0.009 0.000 1.008 6 I CA -0.943 60.365 61.300 0.013 0.000 1.104 6 I CB 1.587 39.604 38.000 0.028 0.000 1.264 6 I HN 0.326 nan 8.210 nan 0.000 0.438 7 V N 6.899 126.831 119.914 0.029 0.000 2.525 7 V HA 0.520 4.645 4.120 0.008 0.000 0.299 7 V C -0.316 175.833 176.094 0.093 0.000 1.034 7 V CA -0.666 61.658 62.300 0.040 0.000 0.863 7 V CB 2.743 34.575 31.823 0.015 0.000 0.999 7 V HN 0.426 nan 8.190 nan 0.000 0.423 8 V N 3.702 123.684 119.914 0.113 0.000 2.483 8 V HA 1.009 5.134 4.120 0.008 0.000 0.297 8 V C 0.403 176.569 176.094 0.120 0.000 1.027 8 V CA 0.206 62.605 62.300 0.165 0.000 0.855 8 V CB 1.412 33.364 31.823 0.215 0.000 0.995 8 V HN 1.145 nan 8.190 nan 0.000 0.424 9 G N 5.289 114.154 108.800 0.108 0.000 2.451 9 G HA2 0.498 4.463 3.960 0.008 0.000 0.292 9 G HA3 0.498 4.463 3.960 0.008 0.000 0.292 9 G C -2.852 172.096 174.900 0.079 0.000 1.427 9 G CA -0.317 44.833 45.100 0.082 0.000 0.792 9 G HN 0.343 nan 8.290 nan 0.000 0.498 10 P HA 0.044 nan 4.420 nan 0.000 0.227 10 P C 0.316 177.649 177.300 0.055 0.000 1.161 10 P CA 0.550 63.688 63.100 0.063 0.000 0.788 10 P CB 0.269 32.007 31.700 0.064 0.000 0.822 11 Q N 1.599 121.434 119.800 0.057 0.000 2.395 11 Q HA 0.198 4.543 4.340 0.008 0.000 0.271 11 Q C -2.152 173.870 176.000 0.037 0.000 1.026 11 Q CA -1.387 54.441 55.803 0.041 0.000 0.900 11 Q CB -1.329 27.436 28.738 0.045 0.000 1.266 11 Q HN 0.212 nan 8.270 nan 0.000 0.430 12 P HA 0.110 nan 4.420 nan 0.000 0.272 12 P C -1.170 176.107 177.300 -0.037 0.000 1.230 12 P CA -0.297 62.729 63.100 -0.123 0.000 0.788 12 P CB 0.403 32.015 31.700 -0.147 0.000 0.949 13 F N -1.864 118.049 119.950 -0.062 0.000 2.598 13 F HA 0.807 5.338 4.527 0.007 0.000 0.327 13 F C -0.298 175.427 175.800 -0.126 0.000 1.057 13 F CA -1.395 56.544 58.000 -0.101 0.000 0.957 13 F CB 1.213 40.139 39.000 -0.122 0.000 1.278 13 F HN 0.206 nan 8.300 nan 0.000 0.484 14 S N 1.123 116.897 115.700 0.123 0.000 2.707 14 S HA 0.450 4.925 4.470 0.008 0.000 0.303 14 S C 0.273 174.852 174.600 -0.035 0.000 1.132 14 S CA -0.594 57.612 58.200 0.011 0.000 1.046 14 S CB 1.230 64.417 63.200 -0.021 0.000 1.004 14 S HN 0.673 nan 8.310 nan 0.000 0.483 15 V N 5.365 125.247 119.914 -0.053 0.000 2.324 15 V HA -0.109 4.016 4.120 0.008 0.000 0.250 15 V C 2.701 178.770 176.094 -0.043 0.000 1.060 15 V CA 2.623 64.827 62.300 -0.160 0.000 1.042 15 V CB -1.177 30.628 31.823 -0.029 0.000 0.650 15 V HN 0.960 nan 8.190 nan 0.000 0.450 16 G N -1.124 107.669 108.800 -0.013 0.000 2.448 16 G HA2 -0.219 3.746 3.960 0.008 0.000 0.219 16 G HA3 -0.219 3.746 3.960 0.008 0.000 0.219 16 G C 1.479 176.412 174.900 0.055 0.000 1.127 16 G CA 0.776 45.891 45.100 0.024 0.000 0.766 16 G HN 0.587 nan 8.290 nan 0.000 0.552 17 E N -0.241 119.968 120.200 0.016 0.000 2.170 17 E HA -0.016 4.339 4.350 0.008 0.000 0.191 17 E C 2.207 178.820 176.600 0.022 0.000 0.981 17 E CA 0.412 56.822 56.400 0.017 0.000 0.830 17 E CB 0.156 29.851 29.700 -0.008 0.000 0.775 17 E HN 0.297 nan 8.360 nan 0.000 0.470 18 E N -0.138 120.043 120.200 -0.032 0.000 2.250 18 E HA -0.099 4.256 4.350 0.008 0.000 0.192 18 E C 1.605 178.288 176.600 0.138 0.000 0.986 18 E CA 0.329 56.715 56.400 -0.024 0.000 0.849 18 E CB -0.142 29.358 29.700 -0.334 0.000 0.797 18 E HN 0.311 nan 8.360 nan 0.000 0.482 19 Y N 2.635 122.957 120.300 0.036 0.000 2.114 19 Y HA -0.141 4.413 4.550 0.007 0.000 0.284 19 Y C -0.827 175.134 175.900 0.103 0.000 1.143 19 Y CA 1.989 60.148 58.100 0.098 0.000 1.135 19 Y CB -1.147 37.351 38.460 0.062 0.000 0.980 19 Y HN 0.038 nan 8.280 nan 0.000 0.499 20 P HA -0.274 nan 4.420 nan 0.000 0.215 20 P C 1.181 178.465 177.300 -0.026 0.000 1.163 20 P CA 2.418 65.537 63.100 0.033 0.000 0.894 20 P CB -0.588 31.182 31.700 0.117 0.000 0.791 21 W N 0.390 121.634 121.300 -0.093 0.000 2.355 21 W HA -0.162 4.503 4.660 0.009 0.000 0.309 21 W C 2.192 178.638 176.519 -0.120 0.000 1.206 21 W CA 1.047 58.343 57.345 -0.081 0.000 1.284 21 W CB -1.105 28.329 29.460 -0.044 0.000 1.145 21 W HN -0.187 nan 8.180 nan 0.000 0.502 22 L N 1.560 122.791 121.223 0.014 0.000 2.079 22 L HA -0.056 4.288 4.340 0.008 0.000 0.210 22 L C 2.172 178.776 176.870 -0.445 0.000 1.081 22 L CA 2.659 57.362 54.840 -0.228 0.000 0.752 22 L CB -1.130 40.913 42.059 -0.026 0.000 0.896 22 L HN 0.072 nan 8.230 nan 0.000 0.433 23 A N -1.757 120.749 122.820 -0.524 0.000 2.307 23 A HA 0.021 4.346 4.320 0.008 0.000 0.218 23 A C 2.063 179.452 177.584 -0.325 0.000 1.228 23 A CA 0.394 52.138 52.037 -0.488 0.000 0.857 23 A CB -0.577 17.947 19.000 -0.794 0.000 0.897 23 A HN 0.560 nan 8.150 nan 0.000 0.495 24 E N 0.620 120.613 120.200 -0.344 0.000 2.072 24 E HA -0.077 4.278 4.350 0.008 0.000 0.190 24 E C 0.378 176.858 176.600 -0.199 0.000 0.982 24 E CA 0.211 56.465 56.400 -0.244 0.000 0.803 24 E CB 0.013 29.559 29.700 -0.257 0.000 0.755 24 E HN 0.568 nan 8.360 nan 0.000 0.453 25 R N 1.844 122.203 120.500 -0.235 0.000 2.484 25 R HA -0.019 4.326 4.340 0.008 0.000 0.293 25 R C 0.352 176.578 176.300 -0.124 0.000 1.023 25 R CA -0.221 55.778 56.100 -0.169 0.000 1.037 25 R CB 0.375 30.566 30.300 -0.182 0.000 0.951 25 R HN 0.134 nan 8.270 nan 0.000 0.418 26 D N 2.434 122.782 120.400 -0.087 0.000 2.219 26 D HA -0.161 4.484 4.640 0.008 0.000 0.205 26 D C 1.546 177.812 176.300 -0.058 0.000 0.970 26 D CA 1.239 55.202 54.000 -0.063 0.000 0.851 26 D CB 0.170 40.944 40.800 -0.044 0.000 0.943 26 D HN 0.638 nan 8.370 nan 0.000 0.488 27 E N 0.483 120.646 120.200 -0.062 0.000 2.427 27 E HA -0.109 4.246 4.350 0.008 0.000 0.196 27 E C -0.243 176.323 176.600 -0.056 0.000 1.028 27 E CA 0.493 56.863 56.400 -0.050 0.000 0.864 27 E CB -0.114 29.560 29.700 -0.044 0.000 0.813 27 E HN 0.072 nan 8.360 nan 0.000 0.514 28 D N 1.551 121.902 120.400 -0.083 0.000 2.639 28 D HA 0.181 4.825 4.640 0.008 0.000 0.233 28 D C 0.892 177.140 176.300 -0.087 0.000 1.161 28 D CA -0.048 53.894 54.000 -0.097 0.000 1.003 28 D CB 0.560 41.272 40.800 -0.147 0.000 1.034 28 D HN 0.277 nan 8.370 nan 0.000 0.514 29 G N 0.305 109.069 108.800 -0.061 0.000 2.650 29 G HA2 0.173 4.137 3.960 0.008 0.000 0.214 29 G HA3 0.173 4.137 3.960 0.008 0.000 0.214 29 G C 0.583 175.444 174.900 -0.064 0.000 1.136 29 G CA 0.029 45.098 45.100 -0.051 0.000 0.789 29 G HN 0.458 nan 8.290 nan 0.000 0.536 30 A N 0.086 122.855 122.820 -0.085 0.000 2.335 30 A HA 0.668 4.992 4.320 0.008 0.000 0.304 30 A C -1.226 176.276 177.584 -0.137 0.000 1.118 30 A CA -0.396 51.569 52.037 -0.120 0.000 0.757 30 A CB 1.999 20.909 19.000 -0.149 0.000 1.188 30 A HN 0.216 nan 8.150 nan 0.000 0.460 31 V N 3.214 123.056 119.914 -0.121 0.000 2.444 31 V HA 0.505 4.630 4.120 0.008 0.000 0.294 31 V C -0.396 175.622 176.094 -0.127 0.000 1.022 31 V CA -0.564 61.679 62.300 -0.095 0.000 0.850 31 V CB 1.460 33.282 31.823 -0.002 0.000 0.992 31 V HN 0.648 nan 8.190 nan 0.000 0.426 32 V N 4.229 124.029 119.914 -0.190 0.000 2.555 32 V HA 0.741 4.866 4.120 0.008 0.000 0.302 32 V C 0.259 176.293 176.094 -0.099 0.000 1.038 32 V CA -0.277 61.887 62.300 -0.226 0.000 0.887 32 V CB 2.403 33.966 31.823 -0.434 0.000 0.991 32 V HN 1.040 nan 8.190 nan 0.000 0.434 33 T N 1.591 116.135 114.554 -0.016 0.000 2.908 33 T HA 0.793 5.147 4.350 0.008 0.000 0.290 33 T C -1.137 173.585 174.700 0.036 0.000 1.034 33 T CA -0.617 61.462 62.100 -0.035 0.000 1.010 33 T CB 2.017 70.982 68.868 0.162 0.000 1.068 33 T HN 0.423 nan 8.240 nan 0.000 0.481 34 F N 1.172 120.996 119.950 -0.211 0.000 2.539 34 F HA 0.626 5.158 4.527 0.007 0.000 0.318 34 F C -0.902 174.864 175.800 -0.058 0.000 1.135 34 F CA -0.318 57.626 58.000 -0.093 0.000 0.915 34 F CB 2.185 41.123 39.000 -0.103 0.000 1.176 34 F HN 0.780 nan 8.300 nan 0.000 0.440 35 T N 4.371 118.428 114.554 -0.828 0.000 2.824 35 T HA 0.673 5.028 4.350 0.008 0.000 0.282 35 T C -0.206 173.964 174.700 -0.883 0.000 0.993 35 T CA -0.725 61.101 62.100 -0.456 0.000 0.967 35 T CB 1.467 70.317 68.868 -0.030 0.000 0.960 35 T HN 0.879 nan 8.240 nan 0.000 0.441 36 G N 2.332 110.950 108.800 -0.304 0.000 2.470 36 G HA2 0.667 4.632 3.960 0.008 0.000 0.320 36 G HA3 0.667 4.632 3.960 0.008 0.000 0.320 36 G C -0.913 173.987 174.900 -0.000 0.000 1.245 36 G CA -0.751 44.320 45.100 -0.049 0.000 0.935 36 G HN 0.536 nan 8.290 nan 0.000 0.476 37 K N 0.839 121.234 120.400 -0.008 0.000 2.221 37 K HA 0.559 4.884 4.320 0.008 0.000 0.243 37 K C -0.148 176.456 176.600 0.008 0.000 0.968 37 K CA -0.789 55.491 56.287 -0.012 0.000 0.846 37 K CB 2.683 35.169 32.500 -0.023 0.000 1.141 37 K HN 0.279 nan 8.250 nan 0.000 0.434 38 V N 3.482 123.396 119.914 0.001 0.000 2.655 38 V HA 0.053 4.177 4.120 0.008 0.000 0.300 38 V C 0.559 176.667 176.094 0.023 0.000 1.044 38 V CA 0.020 62.326 62.300 0.010 0.000 1.095 38 V CB 0.241 32.066 31.823 0.003 0.000 0.952 38 V HN 0.611 nan 8.190 nan 0.000 0.485 48 N N 1.986 120.695 118.700 0.015 0.000 2.272 48 N HA 0.820 5.564 4.740 0.008 0.000 0.305 48 N C -0.154 175.101 175.510 -0.425 0.000 1.103 48 N CA -0.452 52.519 53.050 -0.131 0.000 0.791 48 N CB 2.219 40.639 38.487 -0.111 0.000 1.356 48 N HN 0.945 nan 8.380 nan 0.000 0.486 49 A N 1.783 124.091 122.820 -0.853 0.000 2.407 49 A HA 0.358 4.683 4.320 0.008 0.000 0.248 49 A C -0.351 176.876 177.584 -0.595 0.000 1.082 49 A CA -0.102 51.160 52.037 -1.291 0.000 0.785 49 A CB 0.155 18.232 19.000 -1.538 0.000 1.020 49 A HN 0.602 nan 8.150 nan 0.000 0.489 50 L N 1.394 122.335 121.223 -0.470 0.000 2.325 50 L HA 0.495 4.839 4.340 0.008 0.000 0.278 50 L C -0.136 176.622 176.870 -0.186 0.000 1.023 50 L CA -0.322 54.377 54.840 -0.234 0.000 0.811 50 L CB 2.190 44.169 42.059 -0.133 0.000 1.249 50 L HN 0.744 nan 8.230 nan 0.000 0.431 51 T N 4.208 118.699 114.554 -0.104 0.000 2.812 51 T HA 0.420 4.774 4.350 0.008 0.000 0.282 51 T C -0.454 174.298 174.700 0.088 0.000 0.990 51 T CA -0.477 61.607 62.100 -0.027 0.000 0.960 51 T CB 1.413 70.255 68.868 -0.043 0.000 0.948 51 T HN 0.178 nan 8.240 nan 0.000 0.438 52 L N 3.560 124.872 121.223 0.148 0.000 2.259 52 L HA 0.399 4.744 4.340 0.008 0.000 0.288 52 L C 0.684 177.777 176.870 0.372 0.000 1.051 52 L CA -0.198 54.804 54.840 0.270 0.000 0.824 52 L CB 0.700 42.901 42.059 0.237 0.000 1.206 52 L HN 0.768 nan 8.230 nan 0.000 0.429 53 E N 3.995 124.492 120.200 0.495 0.000 2.373 53 E HA 0.319 4.674 4.350 0.008 0.000 0.263 53 E C -0.871 176.159 176.600 0.716 0.000 1.073 53 E CA -0.185 56.564 56.400 0.581 0.000 0.894 53 E CB 0.816 30.889 29.700 0.622 0.000 1.008 53 E HN 0.732 nan 8.360 nan 0.000 0.420 54 H N 0.628 119.946 119.070 0.413 0.000 2.990 54 H HA 0.254 4.814 4.556 0.006 0.000 0.336 54 H C -1.778 173.734 175.328 0.307 0.000 1.306 54 H CA -1.119 55.059 56.048 0.217 0.000 1.118 54 H CB 0.549 30.263 29.762 -0.081 0.000 1.856 54 H HN 0.434 nan 8.280 nan 0.000 0.538 55 Y N 3.220 123.469 120.300 -0.085 0.000 2.676 55 Y HA 0.345 4.899 4.550 0.007 0.000 0.338 55 Y C -2.219 173.503 175.900 -0.297 0.000 1.057 55 Y CA -3.592 54.422 58.100 -0.143 0.000 1.314 55 Y CB 0.686 39.160 38.460 0.023 0.000 1.164 55 Y HN 0.578 nan 8.280 nan 0.000 0.509 56 P HA -0.079 nan 4.420 nan 0.000 0.218 56 P C 1.458 178.698 177.300 -0.100 0.000 1.148 56 P CA 1.972 64.966 63.100 -0.177 0.000 0.822 56 P CB 0.259 31.881 31.700 -0.131 0.000 0.784 57 G N -1.639 107.097 108.800 -0.106 0.000 2.744 57 G HA2 -0.121 3.844 3.960 0.008 0.000 0.211 57 G HA3 -0.121 3.844 3.960 0.008 0.000 0.211 57 G C 1.280 175.955 174.900 -0.375 0.000 1.143 57 G CA 0.330 45.324 45.100 -0.176 0.000 0.788 57 G HN 0.270 nan 8.290 nan 0.000 0.534 58 M N 0.241 119.458 119.600 -0.638 0.000 2.470 58 M HA 0.073 4.558 4.480 0.008 0.000 0.262 58 M C 2.538 178.614 176.300 -0.373 0.000 1.211 58 M CA 1.145 56.060 55.300 -0.642 0.000 1.125 58 M CB 0.315 32.234 32.600 -1.134 0.000 1.480 58 M HN 0.190 nan 8.290 nan 0.000 0.541 59 T N -1.332 113.028 114.554 -0.323 0.000 2.746 59 T HA -0.097 4.258 4.350 0.008 0.000 0.267 59 T C 1.427 176.065 174.700 -0.103 0.000 1.039 59 T CA 1.649 63.570 62.100 -0.298 0.000 1.142 59 T CB -0.560 68.054 68.868 -0.424 0.000 0.866 59 T HN 0.479 nan 8.240 nan 0.000 0.444 60 E N 1.118 121.288 120.200 -0.051 0.000 2.106 60 E HA -0.097 4.257 4.350 0.008 0.000 0.192 60 E C 2.293 178.879 176.600 -0.024 0.000 0.984 60 E CA 0.947 57.345 56.400 -0.003 0.000 0.806 60 E CB -0.127 29.576 29.700 0.005 0.000 0.750 60 E HN 0.579 nan 8.360 nan 0.000 0.458 61 K N 0.847 121.206 120.400 -0.068 0.000 2.057 61 K HA -0.110 4.215 4.320 0.008 0.000 0.206 61 K C 2.118 178.690 176.600 -0.048 0.000 1.050 61 K CA 1.109 57.360 56.287 -0.060 0.000 0.935 61 K CB -0.066 32.378 32.500 -0.094 0.000 0.715 61 K HN 0.057 nan 8.250 nan 0.000 0.439 62 A N 1.318 124.092 122.820 -0.077 0.000 1.902 62 A HA -0.111 4.213 4.320 0.008 0.000 0.217 62 A C 2.110 179.692 177.584 -0.004 0.000 1.181 62 A CA 1.241 53.246 52.037 -0.054 0.000 0.623 62 A CB -0.595 18.344 19.000 -0.101 0.000 0.818 62 A HN 0.319 nan 8.150 nan 0.000 0.443 63 L N -0.870 120.361 121.223 0.013 0.000 2.046 63 L HA -0.187 4.158 4.340 0.008 0.000 0.208 63 L C 3.107 180.004 176.870 0.045 0.000 1.077 63 L CA 1.077 55.946 54.840 0.048 0.000 0.747 63 L CB -0.565 41.540 42.059 0.077 0.000 0.896 63 L HN 0.445 nan 8.230 nan 0.000 0.432 64 A N -0.317 122.523 122.820 0.033 0.000 1.933 64 A HA -0.205 4.119 4.320 0.008 0.000 0.218 64 A C 2.154 179.767 177.584 0.049 0.000 1.175 64 A CA 1.497 53.557 52.037 0.038 0.000 0.628 64 A CB -0.376 18.638 19.000 0.024 0.000 0.814 64 A HN 0.444 nan 8.150 nan 0.000 0.444 65 E N -0.453 119.775 120.200 0.046 0.000 2.150 65 E HA -0.113 4.242 4.350 0.008 0.000 0.193 65 E C 1.849 178.518 176.600 0.114 0.000 0.985 65 E CA 1.012 57.451 56.400 0.065 0.000 0.814 65 E CB -0.228 29.500 29.700 0.046 0.000 0.752 65 E HN 0.726 nan 8.360 nan 0.000 0.466 66 I N 0.602 121.242 120.570 0.118 0.000 2.202 66 I HA -0.227 3.948 4.170 0.008 0.000 0.242 66 I C 2.365 178.602 176.117 0.199 0.000 1.091 66 I CA 0.690 62.093 61.300 0.171 0.000 1.368 66 I CB -0.179 37.870 38.000 0.081 0.000 1.058 66 I HN -0.043 nan 8.210 nan 0.000 0.410 67 V N 0.773 120.761 119.914 0.124 0.000 2.295 67 V HA -0.297 3.827 4.120 0.008 0.000 0.246 67 V C 2.078 178.235 176.094 0.107 0.000 1.049 67 V CA 1.978 64.344 62.300 0.110 0.000 1.024 67 V CB -0.727 31.140 31.823 0.074 0.000 0.648 67 V HN 0.387 nan 8.190 nan 0.000 0.447 68 D N -0.249 120.205 120.400 0.090 0.000 2.123 68 D HA -0.213 4.431 4.640 0.008 0.000 0.196 68 D C 2.174 178.511 176.300 0.062 0.000 0.992 68 D CA 1.701 55.741 54.000 0.066 0.000 0.833 68 D CB -0.138 40.696 40.800 0.056 0.000 0.954 68 D HN 0.657 nan 8.370 nan 0.000 0.455 69 E N 0.355 120.617 120.200 0.104 0.000 2.072 69 E HA -0.116 4.239 4.350 0.008 0.000 0.191 69 E C 2.021 178.588 176.600 -0.054 0.000 0.985 69 E CA 0.970 57.411 56.400 0.069 0.000 0.801 69 E CB -0.013 29.811 29.700 0.206 0.000 0.750 69 E HN 0.153 nan 8.360 nan 0.000 0.452 70 A N 1.405 124.270 122.820 0.075 0.000 1.908 70 A HA -0.205 4.119 4.320 0.008 0.000 0.218 70 A C 2.167 179.808 177.584 0.094 0.000 1.181 70 A CA 1.608 53.682 52.037 0.062 0.000 0.627 70 A CB -0.544 18.591 19.000 0.225 0.000 0.818 70 A HN 0.210 nan 8.150 nan 0.000 0.445 71 R N -0.686 119.848 120.500 0.058 0.000 2.189 71 R HA -0.076 4.269 4.340 0.008 0.000 0.223 71 R C 1.497 177.786 176.300 -0.019 0.000 1.092 71 R CA 1.472 57.596 56.100 0.041 0.000 0.989 71 R CB -0.355 29.965 30.300 0.034 0.000 0.876 71 R HN 0.691 nan 8.270 nan 0.000 0.457 72 N N -0.062 118.593 118.700 -0.075 0.000 2.424 72 N HA -0.007 4.738 4.740 0.008 0.000 0.178 72 N C 1.427 176.791 175.510 -0.244 0.000 1.060 72 N CA 0.331 53.307 53.050 -0.124 0.000 0.901 72 N CB 0.261 38.685 38.487 -0.106 0.000 0.979 72 N HN 0.101 nan 8.380 nan 0.000 0.451 73 R N -0.938 119.321 120.500 -0.402 0.000 2.156 73 R HA 0.133 4.478 4.340 0.008 0.000 0.207 73 R C -0.128 175.611 176.300 -0.934 0.000 1.040 73 R CA 0.623 56.216 56.100 -0.845 0.000 1.013 73 R CB 0.416 29.823 30.300 -1.488 0.000 0.931 73 R HN 0.133 nan 8.270 nan 0.000 0.465 74 W N 0.879 122.087 121.300 -0.154 0.000 3.033 74 W HA 0.328 4.993 4.660 0.007 0.000 0.336 74 W C -2.570 173.901 176.519 -0.079 0.000 1.173 74 W CA -2.440 54.843 57.345 -0.104 0.000 1.185 74 W CB 1.165 30.558 29.460 -0.112 0.000 1.425 74 W HN -0.281 nan 8.180 nan 0.000 0.536 75 P HA 0.277 nan 4.420 nan 0.000 0.274 75 P C -0.494 176.854 177.300 0.080 0.000 1.470 75 P CA 0.264 63.416 63.100 0.085 0.000 1.001 75 P CB 0.483 32.218 31.700 0.059 0.000 1.332 76 L N 2.162 123.422 121.223 0.062 0.000 2.344 76 L HA 0.649 4.994 4.340 0.008 0.000 0.272 76 L C 1.490 178.354 176.870 -0.010 0.000 1.035 76 L CA -0.584 54.269 54.840 0.022 0.000 0.807 76 L CB 1.591 43.667 42.059 0.028 0.000 1.237 76 L HN 0.303 nan 8.230 nan 0.000 0.442 77 G N 0.961 109.734 108.800 -0.045 0.000 3.329 77 G HA2 0.309 4.274 3.960 0.008 0.000 0.180 77 G HA3 0.309 4.274 3.960 0.008 0.000 0.180 77 G C -0.024 174.822 174.900 -0.089 0.000 1.640 77 G CA -0.628 44.426 45.100 -0.076 0.000 1.018 77 G HN 0.474 nan 8.290 nan 0.000 0.581 78 R N -1.022 119.374 120.500 -0.173 0.000 2.643 78 R HA 0.446 4.790 4.340 0.008 0.000 0.270 78 R C -1.005 175.267 176.300 -0.047 0.000 1.061 78 R CA -0.041 55.947 56.100 -0.187 0.000 1.107 78 R CB 1.160 31.106 30.300 -0.591 0.000 0.999 78 R HN 0.135 nan 8.270 nan 0.000 0.460 79 V N 1.450 121.428 119.914 0.106 0.000 2.841 79 V HA 0.344 4.468 4.120 0.008 0.000 0.310 79 V C -0.456 175.781 176.094 0.238 0.000 1.090 79 V CA -0.691 61.677 62.300 0.114 0.000 0.930 79 V CB 2.556 34.416 31.823 0.061 0.000 1.014 79 V HN 0.789 nan 8.190 nan 0.000 0.425 80 T N 3.191 117.854 114.554 0.181 0.000 2.881 80 T HA 0.682 5.037 4.350 0.008 0.000 0.290 80 T C -0.961 173.774 174.700 0.059 0.000 1.000 80 T CA -0.440 61.772 62.100 0.186 0.000 0.978 80 T CB 1.760 70.834 68.868 0.343 0.000 0.997 80 T HN 0.388 nan 8.240 nan 0.000 0.443 81 V N 4.719 124.663 119.914 0.050 0.000 2.525 81 V HA 0.581 4.705 4.120 0.008 0.000 0.299 81 V C -0.670 175.445 176.094 0.035 0.000 1.034 81 V CA -0.758 61.549 62.300 0.012 0.000 0.863 81 V CB 1.552 33.385 31.823 0.018 0.000 0.999 81 V HN 0.796 nan 8.190 nan 0.000 0.423 82 I N 4.531 125.103 120.570 0.003 0.000 2.498 82 I HA 0.537 4.711 4.170 0.008 0.000 0.290 82 I C -0.908 175.208 176.117 -0.002 0.000 1.032 82 I CA -0.534 60.745 61.300 -0.035 0.000 1.073 82 I CB 1.975 39.834 38.000 -0.236 0.000 1.251 82 I HN 0.603 nan 8.210 nan 0.000 0.426 83 H N 6.539 125.597 119.070 -0.020 0.000 2.689 83 H HA 0.506 5.066 4.556 0.007 0.000 0.346 83 H C -0.863 174.428 175.328 -0.061 0.000 1.037 83 H CA -0.666 55.315 56.048 -0.111 0.000 1.234 83 H CB 1.889 31.443 29.762 -0.347 0.000 1.572 83 H HN 0.585 nan 8.280 nan 0.000 0.524 84 R N 3.376 123.916 120.500 0.066 0.000 2.577 84 R HA 0.443 4.788 4.340 0.008 0.000 0.269 84 R C 0.424 176.808 176.300 0.141 0.000 1.084 84 R CA -0.407 55.762 56.100 0.116 0.000 1.163 84 R CB 1.045 31.386 30.300 0.068 0.000 1.100 84 R HN 0.594 nan 8.270 nan 0.000 0.547 85 I N -3.198 117.422 120.570 0.083 0.000 3.322 85 I HA 0.836 5.011 4.170 0.008 0.000 0.313 85 I C 0.266 176.427 176.117 0.074 0.000 1.129 85 I CA -0.801 60.538 61.300 0.064 0.000 0.963 85 I CB 2.044 39.975 38.000 -0.114 0.000 1.273 85 I HN 0.732 nan 8.210 nan 0.000 0.473 86 G N 1.704 110.564 108.800 0.100 0.000 2.587 86 G HA2 -0.167 3.797 3.960 0.008 0.000 0.212 86 G HA3 -0.167 3.797 3.960 0.008 0.000 0.212 86 G C -0.839 174.095 174.900 0.057 0.000 1.327 86 G CA 0.092 45.245 45.100 0.088 0.000 0.898 86 G HN 1.165 nan 8.290 nan 0.000 0.551 87 E N -0.233 119.992 120.200 0.041 0.000 2.229 87 E HA 0.614 4.968 4.350 0.008 0.000 0.283 87 E C -0.067 176.534 176.600 0.002 0.000 1.030 87 E CA -0.538 55.853 56.400 -0.016 0.000 0.836 87 E CB 0.402 30.108 29.700 0.009 0.000 1.068 87 E HN 0.531 nan 8.360 nan 0.000 0.401 88 L N 3.811 124.971 121.223 -0.105 0.000 2.359 88 L HA 0.597 4.941 4.340 0.008 0.000 0.256 88 L C -1.179 175.571 176.870 -0.200 0.000 1.026 88 L CA -1.047 53.782 54.840 -0.020 0.000 0.828 88 L CB 1.619 43.668 42.059 -0.018 0.000 1.406 88 L HN 0.642 nan 8.230 nan 0.000 0.413 89 W N 0.056 121.341 121.300 -0.025 0.000 2.864 89 W HA 0.490 5.152 4.660 0.003 0.000 0.343 89 W C -2.321 174.184 176.519 -0.025 0.000 1.109 89 W CA -1.723 55.609 57.345 -0.021 0.000 1.192 89 W CB 0.934 30.379 29.460 -0.024 0.000 1.426 89 W HN 0.079 nan 8.180 nan 0.000 0.529 90 P HA 0.059 nan 4.420 nan 0.000 0.261 90 P C 0.793 178.155 177.300 0.103 0.000 1.173 90 P CA 2.400 65.568 63.100 0.114 0.000 0.760 90 P CB 0.290 32.054 31.700 0.107 0.000 0.783 91 G N 2.217 111.047 108.800 0.050 0.000 2.258 91 G HA2 -0.188 3.776 3.960 0.008 0.000 0.233 91 G HA3 -0.188 3.776 3.960 0.008 0.000 0.233 91 G C -0.045 174.853 174.900 -0.004 0.000 1.006 91 G CA -0.299 44.814 45.100 0.021 0.000 0.620 91 G HN 0.505 nan 8.290 nan 0.000 0.511 92 D N 1.877 122.285 120.400 0.014 0.000 2.382 92 D HA 0.433 5.078 4.640 0.008 0.000 0.245 92 D C 0.636 176.885 176.300 -0.084 0.000 1.120 92 D CA 0.167 54.147 54.000 -0.033 0.000 0.890 92 D CB 0.653 41.459 40.800 0.010 0.000 1.201 92 D HN 0.527 nan 8.370 nan 0.000 0.433 93 E N 1.219 121.308 120.200 -0.185 0.000 2.290 93 E HA 0.144 4.498 4.350 0.008 0.000 0.277 93 E C 0.718 177.226 176.600 -0.154 0.000 1.035 93 E CA -0.147 56.134 56.400 -0.198 0.000 0.873 93 E CB 1.602 31.060 29.700 -0.403 0.000 1.029 93 E HN 0.444 nan 8.360 nan 0.000 0.419 94 I N 3.302 123.861 120.570 -0.018 0.000 3.339 94 I HA 0.096 4.271 4.170 0.008 0.000 0.285 94 I C -0.189 175.862 176.117 -0.109 0.000 1.201 94 I CA 0.271 61.516 61.300 -0.092 0.000 1.434 94 I CB 1.085 38.977 38.000 -0.180 0.000 1.152 94 I HN 0.283 nan 8.210 nan 0.000 0.443 95 V N 0.692 120.641 119.914 0.058 0.000 2.888 95 V HA 0.461 4.586 4.120 0.008 0.000 0.309 95 V C -1.967 174.196 176.094 0.116 0.000 1.114 95 V CA -0.682 61.589 62.300 -0.048 0.000 0.940 95 V CB 2.205 33.922 31.823 -0.177 0.000 1.021 95 V HN 0.124 nan 8.190 nan 0.000 0.426 96 F N 5.896 125.687 119.950 -0.265 0.000 2.547 96 F HA 0.831 5.362 4.527 0.007 0.000 0.316 96 F C -1.244 174.484 175.800 -0.120 0.000 1.121 96 F CA -0.525 57.298 58.000 -0.293 0.000 0.911 96 F CB 2.078 40.582 39.000 -0.826 0.000 1.179 96 F HN 0.357 nan 8.300 nan 0.000 0.443 97 V N 4.795 124.255 119.914 -0.757 0.000 2.531 97 V HA 0.792 4.917 4.120 0.008 0.000 0.301 97 V C -0.152 175.420 176.094 -0.870 0.000 1.034 97 V CA -0.591 61.368 62.300 -0.568 0.000 0.865 97 V CB 1.640 33.334 31.823 -0.215 0.000 0.995 97 V HN 1.026 nan 8.190 nan 0.000 0.424 98 G N 3.377 111.802 108.800 -0.625 0.000 2.626 98 G HA2 0.683 4.648 3.960 0.008 0.000 0.304 98 G HA3 0.683 4.648 3.960 0.008 0.000 0.304 98 G C -1.435 173.380 174.900 -0.141 0.000 1.385 98 G CA -0.453 44.445 45.100 -0.336 0.000 0.957 98 G HN 0.563 nan 8.290 nan 0.000 0.504 99 V N 1.332 121.162 119.914 -0.139 0.000 2.925 99 V HA 0.823 4.947 4.120 0.008 0.000 0.311 99 V C 0.160 176.171 176.094 -0.138 0.000 1.104 99 V CA -0.720 61.503 62.300 -0.128 0.000 0.954 99 V CB 2.238 33.958 31.823 -0.171 0.000 1.022 99 V HN 1.099 nan 8.190 nan 0.000 0.427 100 T N -0.141 114.339 114.554 -0.125 0.000 2.916 100 T HA 0.946 5.301 4.350 0.008 0.000 0.292 100 T C -0.446 174.190 174.700 -0.105 0.000 1.055 100 T CA -0.326 61.695 62.100 -0.132 0.000 1.009 100 T CB 2.041 70.821 68.868 -0.148 0.000 1.118 100 T HN 1.301 nan 8.240 nan 0.000 0.497 101 S N -0.273 115.372 115.700 -0.091 0.000 2.636 101 S HA 0.683 5.158 4.470 0.008 0.000 0.266 101 S C 1.033 175.617 174.600 -0.028 0.000 1.147 101 S CA -0.469 57.705 58.200 -0.043 0.000 0.815 101 S CB 0.786 63.970 63.200 -0.026 0.000 1.119 101 S HN 1.378 nan 8.310 nan 0.000 0.470 102 A N 0.087 122.916 122.820 0.016 0.000 2.014 102 A HA 0.153 4.478 4.320 0.008 0.000 0.218 102 A C 0.985 178.612 177.584 0.072 0.000 1.163 102 A CA 1.176 53.233 52.037 0.034 0.000 0.652 102 A CB -0.688 18.342 19.000 0.051 0.000 0.808 102 A HN 0.856 nan 8.150 nan 0.000 0.449 103 H N -1.139 117.927 119.070 -0.007 0.000 2.690 103 H HA 0.347 4.907 4.556 0.008 0.000 0.368 103 H C 1.104 176.431 175.328 -0.001 0.000 1.150 103 H CA -0.209 55.845 56.048 0.009 0.000 1.174 103 H CB 1.365 31.148 29.762 0.036 0.000 1.684 103 H HN 0.334 nan 8.280 nan 0.000 0.538 104 R N 1.194 121.449 120.500 -0.408 0.000 2.096 104 R HA -0.132 4.212 4.340 0.008 0.000 0.235 104 R C 1.474 177.844 176.300 0.118 0.000 1.127 104 R CA 1.948 57.947 56.100 -0.169 0.000 0.968 104 R CB -0.395 29.836 30.300 -0.115 0.000 0.861 104 R HN 0.463 nan 8.270 nan 0.000 0.440 105 S N 0.685 116.599 115.700 0.355 0.000 2.368 105 S HA -0.103 4.371 4.470 0.008 0.000 0.225 105 S C 2.108 176.818 174.600 0.184 0.000 1.030 105 S CA 1.381 59.793 58.200 0.353 0.000 0.999 105 S CB -0.328 63.106 63.200 0.389 0.000 0.844 105 S HN 0.370 nan 8.310 nan 0.000 0.459 106 S N 1.945 117.726 115.700 0.134 0.000 2.371 106 S HA 0.201 4.675 4.470 0.008 0.000 0.224 106 S C 2.334 176.738 174.600 -0.326 0.000 1.029 106 S CA 0.873 59.040 58.200 -0.055 0.000 0.978 106 S CB -0.722 62.554 63.200 0.127 0.000 0.833 106 S HN 0.753 nan 8.310 nan 0.000 0.466 107 A N 0.631 123.339 122.820 -0.187 0.000 1.873 107 A HA -0.008 4.317 4.320 0.008 0.000 0.215 107 A C 1.868 179.268 177.584 -0.307 0.000 1.186 107 A CA 1.239 53.108 52.037 -0.281 0.000 0.616 107 A CB -0.921 17.899 19.000 -0.301 0.000 0.823 107 A HN 0.508 nan 8.150 nan 0.000 0.442 108 F N 0.012 119.860 119.950 -0.170 0.000 2.134 108 F HA -0.152 4.379 4.527 0.007 0.000 0.299 108 F C 2.558 178.235 175.800 -0.205 0.000 1.097 108 F CA 1.682 59.603 58.000 -0.132 0.000 1.264 108 F CB -0.140 38.831 39.000 -0.049 0.000 1.001 108 F HN 0.286 nan 8.300 nan 0.000 0.479 109 E N 0.050 120.187 120.200 -0.105 0.000 2.072 109 E HA -0.197 4.157 4.350 0.008 0.000 0.191 109 E C 2.313 178.398 176.600 -0.858 0.000 0.985 109 E CA 0.989 57.241 56.400 -0.246 0.000 0.801 109 E CB -0.275 29.347 29.700 -0.131 0.000 0.750 109 E HN 0.388 nan 8.360 nan 0.000 0.452 110 A N 0.976 123.035 122.820 -1.268 0.000 1.930 110 A HA -0.047 4.278 4.320 0.008 0.000 0.217 110 A C 2.385 179.664 177.584 -0.508 0.000 1.175 110 A CA 1.490 52.821 52.037 -1.177 0.000 0.627 110 A CB -0.988 17.512 19.000 -0.832 0.000 0.815 110 A HN 0.355 nan 8.150 nan 0.000 0.443 111 G N -0.633 107.955 108.800 -0.354 0.000 2.421 111 G HA2 -0.251 3.714 3.960 0.008 0.000 0.216 111 G HA3 -0.251 3.714 3.960 0.008 0.000 0.216 111 G C 1.603 176.376 174.900 -0.212 0.000 1.171 111 G CA 1.044 46.013 45.100 -0.218 0.000 0.775 111 G HN 0.624 nan 8.290 nan 0.000 0.543 112 Q N -0.803 118.908 119.800 -0.148 0.000 2.050 112 Q HA -0.098 4.246 4.340 0.008 0.000 0.202 112 Q C 2.234 178.145 176.000 -0.148 0.000 0.980 112 Q CA 1.442 57.225 55.803 -0.034 0.000 0.840 112 Q CB -0.317 28.575 28.738 0.257 0.000 0.898 112 Q HN 0.548 nan 8.270 nan 0.000 0.424 113 F N 1.121 120.640 119.950 -0.718 0.000 2.102 113 F HA -0.194 4.337 4.527 0.008 0.000 0.298 113 F C 1.865 177.282 175.800 -0.638 0.000 1.105 113 F CA 1.286 58.548 58.000 -1.229 0.000 1.239 113 F CB -0.157 37.956 39.000 -1.478 0.000 0.991 113 F HN -0.048 nan 8.300 nan 0.000 0.474 114 I N -0.113 120.190 120.570 -0.445 0.000 2.208 114 I HA -0.352 3.822 4.170 0.008 0.000 0.245 114 I C 2.398 178.334 176.117 -0.301 0.000 1.097 114 I CA 1.137 62.224 61.300 -0.355 0.000 1.363 114 I CB -0.449 37.462 38.000 -0.148 0.000 1.051 114 I HN 0.234 nan 8.210 nan 0.000 0.413 115 M N -0.205 119.227 119.600 -0.280 0.000 2.132 115 M HA -0.193 4.292 4.480 0.008 0.000 0.263 115 M C 1.894 178.101 176.300 -0.154 0.000 1.065 115 M CA 1.738 56.890 55.300 -0.247 0.000 1.122 115 M CB -1.188 31.156 32.600 -0.428 0.000 1.365 115 M HN 0.184 nan 8.290 nan 0.000 0.411 116 D N -0.625 119.702 120.400 -0.122 0.000 2.117 116 D HA -0.147 4.498 4.640 0.008 0.000 0.197 116 D C 2.037 178.392 176.300 0.092 0.000 0.987 116 D CA 1.335 55.366 54.000 0.052 0.000 0.829 116 D CB -0.364 40.613 40.800 0.296 0.000 0.961 116 D HN 0.459 nan 8.370 nan 0.000 0.460 117 Y N 0.453 120.536 120.300 -0.362 0.000 2.314 117 Y HA -0.042 4.513 4.550 0.007 0.000 0.293 117 Y C 2.431 178.216 175.900 -0.192 0.000 1.129 117 Y CA -0.175 57.729 58.100 -0.327 0.000 1.201 117 Y CB 0.087 38.202 38.460 -0.576 0.000 0.999 117 Y HN -0.066 nan 8.280 nan 0.000 0.541 118 L N 0.522 121.733 121.223 -0.020 0.000 2.046 118 L HA -0.245 4.100 4.340 0.008 0.000 0.208 118 L C 2.043 178.922 176.870 0.015 0.000 1.077 118 L CA 1.673 56.518 54.840 0.009 0.000 0.747 118 L CB -0.220 41.850 42.059 0.020 0.000 0.896 118 L HN 0.071 nan 8.230 nan 0.000 0.432 119 K N -1.002 119.400 120.400 0.003 0.000 2.365 119 K HA -0.050 4.275 4.320 0.008 0.000 0.199 119 K C 1.517 178.115 176.600 -0.003 0.000 1.045 119 K CA 1.508 57.803 56.287 0.013 0.000 0.962 119 K CB 0.034 32.543 32.500 0.015 0.000 0.759 119 K HN 0.586 nan 8.250 nan 0.000 0.469 120 T N -3.248 111.289 114.554 -0.029 0.000 2.975 120 T HA 0.221 4.576 4.350 0.008 0.000 0.257 120 T C 1.537 176.183 174.700 -0.090 0.000 1.003 120 T CA -0.439 61.629 62.100 -0.053 0.000 0.932 120 T CB 0.358 69.185 68.868 -0.069 0.000 1.087 120 T HN 0.046 nan 8.240 nan 0.000 0.512 121 R N 0.509 120.947 120.500 -0.103 0.000 2.507 121 R HA 0.544 4.888 4.340 0.008 0.000 0.230 121 R C 0.558 176.797 176.300 -0.101 0.000 0.897 121 R CA 0.158 56.191 56.100 -0.113 0.000 1.006 121 R CB 0.752 30.958 30.300 -0.157 0.000 1.341 121 R HN 0.314 nan 8.270 nan 0.000 0.604 122 A N 3.864 126.636 122.820 -0.080 0.000 2.362 122 A HA 0.312 4.637 4.320 0.008 0.000 0.276 122 A C -2.200 175.203 177.584 -0.301 0.000 1.153 122 A CA -1.329 50.644 52.037 -0.107 0.000 0.813 122 A CB -0.027 19.037 19.000 0.106 0.000 1.081 122 A HN -0.062 nan 8.150 nan 0.000 0.507 123 P HA 0.325 nan 4.420 nan 0.000 0.252 123 P C -1.253 175.239 177.300 -1.348 0.000 1.727 123 P CA 0.456 63.062 63.100 -0.824 0.000 1.134 123 P CB -0.567 30.971 31.700 -0.270 0.000 1.876 124 F N 1.740 121.008 119.950 -1.137 0.000 2.565 124 F HA 0.558 5.088 4.527 0.006 0.000 0.313 124 F C -0.002 175.228 175.800 -0.950 0.000 1.091 124 F CA -0.470 57.075 58.000 -0.758 0.000 0.915 124 F CB 2.177 40.898 39.000 -0.466 0.000 1.208 124 F HN 0.163 nan 8.300 nan 0.000 0.453 125 W N 2.222 123.721 121.300 0.332 0.000 2.900 125 W HA 0.411 5.075 4.660 0.006 0.000 0.336 125 W C -1.005 175.758 176.519 0.407 0.000 1.064 125 W CA -1.084 56.443 57.345 0.304 0.000 1.237 125 W CB 2.147 31.721 29.460 0.191 0.000 1.391 125 W HN 0.308 nan 8.180 nan 0.000 0.468 126 K N 3.002 123.707 120.400 0.508 0.000 2.234 126 K HA 0.425 4.750 4.320 0.008 0.000 0.282 126 K C 0.182 176.979 176.600 0.329 0.000 1.039 126 K CA -0.488 56.005 56.287 0.343 0.000 0.928 126 K CB 1.401 34.023 32.500 0.204 0.000 1.039 126 K HN 0.431 nan 8.250 nan 0.000 0.470 127 R N 1.085 121.626 120.500 0.068 0.000 2.670 127 R HA 0.353 4.698 4.340 0.008 0.000 0.289 127 R C -0.974 175.213 176.300 -0.188 0.000 0.965 127 R CA -0.965 54.997 56.100 -0.230 0.000 0.899 127 R CB 1.715 31.539 30.300 -0.794 0.000 1.173 127 R HN 0.531 nan 8.270 nan 0.000 0.456 128 E N 2.274 122.363 120.200 -0.184 0.000 2.166 128 E HA 0.385 4.740 4.350 0.008 0.000 0.275 128 E C -0.941 175.549 176.600 -0.183 0.000 0.941 128 E CA -0.890 55.415 56.400 -0.159 0.000 0.784 128 E CB 1.657 31.302 29.700 -0.092 0.000 1.115 128 E HN 0.768 nan 8.360 nan 0.000 0.399 129 A N 4.311 127.013 122.820 -0.196 0.000 2.798 129 A HA 0.227 4.552 4.320 0.008 0.000 0.316 129 A C 0.351 177.863 177.584 -0.119 0.000 1.506 129 A CA -0.413 51.526 52.037 -0.164 0.000 1.162 129 A CB -0.378 18.515 19.000 -0.179 0.000 1.138 129 A HN 0.648 nan 8.150 nan 0.000 0.532 130 T N -0.497 114.003 114.554 -0.090 0.000 2.847 130 T HA 0.442 4.796 4.350 0.008 0.000 0.279 130 T C -1.532 173.148 174.700 -0.034 0.000 0.984 130 T CA -1.391 60.678 62.100 -0.053 0.000 0.988 130 T CB 0.663 69.506 68.868 -0.042 0.000 1.040 130 T HN 0.182 nan 8.240 nan 0.000 0.528 131 P HA -0.007 nan 4.420 nan 0.000 0.218 131 P C 1.047 178.341 177.300 -0.010 0.000 1.148 131 P CA 0.818 63.915 63.100 -0.005 0.000 0.822 131 P CB 0.112 31.814 31.700 0.003 0.000 0.784 132 E N -0.751 119.440 120.200 -0.014 0.000 2.463 132 E HA 0.332 4.686 4.350 0.008 0.000 0.193 132 E C 0.652 177.238 176.600 -0.024 0.000 1.041 132 E CA -0.062 56.330 56.400 -0.014 0.000 0.879 132 E CB -0.151 29.544 29.700 -0.008 0.000 0.997 132 E HN 0.139 nan 8.360 nan 0.000 0.478 133 G N -0.213 108.565 108.800 -0.037 0.000 2.353 133 G HA2 -0.094 3.870 3.960 0.008 0.000 0.424 133 G HA3 -0.094 3.870 3.960 0.008 0.000 0.424 133 G C -1.460 173.385 174.900 -0.091 0.000 1.320 133 G CA -0.763 44.304 45.100 -0.056 0.000 0.995 133 G HN 0.004 nan 8.290 nan 0.000 0.580 134 D N 0.425 120.748 120.400 -0.129 0.000 2.382 134 D HA 0.501 5.145 4.640 0.008 0.000 0.245 134 D C 0.625 176.789 176.300 -0.228 0.000 1.120 134 D CA 0.380 54.251 54.000 -0.214 0.000 0.890 134 D CB 1.363 41.989 40.800 -0.291 0.000 1.201 134 D HN 0.558 nan 8.370 nan 0.000 0.433 135 R N 2.044 122.395 120.500 -0.249 0.000 2.574 135 R HA 0.219 4.563 4.340 0.008 0.000 0.288 135 R C -1.182 175.002 176.300 -0.193 0.000 1.004 135 R CA -0.773 55.226 56.100 -0.168 0.000 0.895 135 R CB 1.123 31.392 30.300 -0.052 0.000 1.191 135 R HN 0.381 nan 8.270 nan 0.000 0.444 136 W N 3.437 124.752 121.300 0.024 0.000 2.266 136 W HA 0.193 4.858 4.660 0.008 0.000 0.317 136 W C 0.429 176.981 176.519 0.056 0.000 1.310 136 W CA -0.410 56.964 57.345 0.049 0.000 1.207 136 W CB 0.829 30.316 29.460 0.046 0.000 1.199 136 W HN 0.125 nan 8.180 nan 0.000 0.544 137 V N 3.454 123.556 119.914 0.313 0.000 2.740 137 V HA -0.059 4.065 4.120 0.008 0.000 0.303 137 V C 0.395 176.619 176.094 0.216 0.000 1.054 137 V CA -0.245 62.178 62.300 0.206 0.000 1.106 137 V CB 0.825 32.748 31.823 0.168 0.000 0.957 137 V HN 0.420 nan 8.190 nan 0.000 0.486 138 E N 3.130 123.421 120.200 0.150 0.000 2.331 138 E HA 0.515 4.869 4.350 0.008 0.000 0.272 138 E C 0.131 176.800 176.600 0.116 0.000 1.036 138 E CA -0.053 56.423 56.400 0.127 0.000 0.864 138 E CB 1.200 30.956 29.700 0.093 0.000 1.035 138 E HN 0.878 nan 8.360 nan 0.000 0.408 139 A N 4.669 127.555 122.820 0.109 0.000 2.407 139 A HA 0.326 4.651 4.320 0.008 0.000 0.248 139 A C -0.249 177.377 177.584 0.070 0.000 1.082 139 A CA -0.106 51.986 52.037 0.092 0.000 0.785 139 A CB 0.345 19.398 19.000 0.088 0.000 1.020 139 A HN 0.677 nan 8.150 nan 0.000 0.489 140 R N 0.838 121.375 120.500 0.061 0.000 2.346 140 R HA 0.212 4.557 4.340 0.008 0.000 0.311 140 R C 0.425 176.751 176.300 0.043 0.000 0.983 140 R CA -0.430 55.700 56.100 0.051 0.000 0.880 140 R CB 1.186 31.516 30.300 0.051 0.000 1.100 140 R HN 0.915 nan 8.270 nan 0.000 0.453 141 E N 1.841 122.064 120.200 0.038 0.000 2.204 141 E HA -0.181 4.174 4.350 0.008 0.000 0.195 141 E C 1.324 177.943 176.600 0.032 0.000 0.990 141 E CA 2.086 58.505 56.400 0.032 0.000 0.821 141 E CB 0.141 29.857 29.700 0.027 0.000 0.750 141 E HN 0.630 nan 8.360 nan 0.000 0.477 142 S N -0.175 115.545 115.700 0.033 0.000 2.399 142 S HA -0.158 4.317 4.470 0.008 0.000 0.231 142 S C 1.522 176.147 174.600 0.040 0.000 1.022 142 S CA 1.200 59.419 58.200 0.032 0.000 0.983 142 S CB -0.279 62.940 63.200 0.031 0.000 0.803 142 S HN 0.231 nan 8.310 nan 0.000 0.480 143 D N 1.393 121.819 120.400 0.044 0.000 2.149 143 D HA -0.044 4.601 4.640 0.008 0.000 0.201 143 D C 2.297 178.632 176.300 0.058 0.000 0.972 143 D CA 0.937 54.968 54.000 0.051 0.000 0.835 143 D CB -0.281 40.546 40.800 0.045 0.000 0.966 143 D HN 0.421 nan 8.370 nan 0.000 0.476 144 Q N 0.438 120.265 119.800 0.044 0.000 2.050 144 Q HA -0.121 4.224 4.340 0.008 0.000 0.202 144 Q C 2.170 178.201 176.000 0.051 0.000 0.980 144 Q CA 0.965 56.793 55.803 0.041 0.000 0.840 144 Q CB -0.239 28.517 28.738 0.029 0.000 0.898 144 Q HN 0.380 nan 8.270 nan 0.000 0.424 145 Q N 0.159 119.984 119.800 0.041 0.000 2.084 145 Q HA -0.042 4.303 4.340 0.008 0.000 0.202 145 Q C 2.047 178.069 176.000 0.038 0.000 0.978 145 Q CA 1.428 57.250 55.803 0.031 0.000 0.844 145 Q CB -0.498 28.249 28.738 0.016 0.000 0.898 145 Q HN 0.375 nan 8.270 nan 0.000 0.426 146 A N 1.064 123.919 122.820 0.058 0.000 1.933 146 A HA -0.081 4.243 4.320 0.008 0.000 0.218 146 A C 2.312 180.012 177.584 0.195 0.000 1.175 146 A CA 1.931 54.017 52.037 0.083 0.000 0.628 146 A CB -0.603 18.464 19.000 0.112 0.000 0.814 146 A HN 0.361 nan 8.150 nan 0.000 0.444 147 A N -0.392 122.572 122.820 0.240 0.000 1.929 147 A HA -0.087 4.237 4.320 0.008 0.000 0.216 147 A C 2.062 179.900 177.584 0.424 0.000 1.176 147 A CA 1.545 53.832 52.037 0.418 0.000 0.628 147 A CB -0.354 18.770 19.000 0.207 0.000 0.816 147 A HN 0.500 nan 8.150 nan 0.000 0.444 148 K N -0.168 120.351 120.400 0.199 0.000 2.283 148 K HA -0.143 4.181 4.320 0.008 0.000 0.202 148 K C 2.123 178.790 176.600 0.112 0.000 1.048 148 K CA 1.176 57.553 56.287 0.150 0.000 0.948 148 K CB -0.145 32.400 32.500 0.075 0.000 0.742 148 K HN 0.685 nan 8.250 nan 0.000 0.458 149 R N 0.152 120.649 120.500 -0.006 0.000 2.189 149 R HA -0.093 4.251 4.340 0.008 0.000 0.223 149 R C 0.297 176.506 176.300 -0.152 0.000 1.092 149 R CA 0.412 56.407 56.100 -0.175 0.000 0.989 149 R CB -0.290 29.783 30.300 -0.378 0.000 0.876 149 R HN 0.057 nan 8.270 nan 0.000 0.457 150 W N 0.000 121.429 121.300 0.215 0.000 2.388 150 W HA 0.000 4.665 4.660 0.008 0.000 0.303 150 W CA 0.000 57.488 57.345 0.238 0.000 1.226 150 W CB 0.000 29.690 29.460 0.383 0.000 1.126 150 W HN 0.000 nan 8.180 nan 0.000 0.535