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 1vhs_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLTLRLAEHR DLEAVVAIYN STIASRXVTA DTEPVTPEDR XEWFSGHTES DATA SEQUENCE RPLYVAEDEN GNVAAWISFE TFYGRPAYNK TAEVSIYIDE ACRGKGVGSY DATA SEQUENCE LLQEALRIAP NLGIRSLXAF IFGHNKPSLK LFEKHGFAEW GLFPGIAEXD DATA SEQUENCE GKRYDLKILG RELSE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.534 174.600 -0.109 0.000 1.055 0 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 0 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 1 L N 2.051 123.171 121.223 -0.172 0.000 2.436 1 L HA 0.772 5.111 4.340 -0.002 0.000 0.268 1 L C -0.323 176.559 176.870 0.020 0.000 0.974 1 L CA -0.768 54.034 54.840 -0.062 0.000 0.826 1 L CB 2.509 44.547 42.059 -0.036 0.000 1.291 1 L HN 0.912 nan 8.230 nan 0.000 0.406 2 T N 0.788 115.393 114.554 0.085 0.000 2.809 2 T HA 0.654 5.003 4.350 -0.002 0.000 0.284 2 T C -0.544 174.243 174.700 0.146 0.000 0.992 2 T CA -0.661 61.508 62.100 0.115 0.000 0.957 2 T CB 1.259 70.173 68.868 0.076 0.000 0.942 2 T HN 0.302 nan 8.240 nan 0.000 0.439 3 L N 3.911 125.232 121.223 0.162 0.000 2.334 3 L HA 0.758 5.097 4.340 -0.002 0.000 0.277 3 L C 0.612 177.587 176.870 0.175 0.000 1.075 3 L CA -0.864 54.075 54.840 0.165 0.000 0.804 3 L CB 1.080 43.200 42.059 0.102 0.000 1.174 3 L HN 0.838 nan 8.230 nan 0.000 0.438 4 R N 2.406 123.047 120.500 0.235 0.000 2.710 4 R HA 0.538 4.877 4.340 -0.002 0.000 0.270 4 R C -1.627 174.821 176.300 0.246 0.000 1.021 4 R CA -1.087 55.147 56.100 0.224 0.000 0.889 4 R CB 1.042 31.421 30.300 0.133 0.000 1.243 4 R HN 0.351 nan 8.270 nan 0.000 0.464 5 L N 1.994 123.293 121.223 0.126 0.000 2.490 5 L HA 0.274 4.613 4.340 -0.002 0.000 0.274 5 L C 0.852 177.675 176.870 -0.078 0.000 1.201 5 L CA -0.076 54.697 54.840 -0.113 0.000 0.869 5 L CB 0.735 42.696 42.059 -0.163 0.000 1.123 5 L HN 0.859 nan 8.230 nan 0.000 0.484 6 A N 4.222 126.946 122.820 -0.161 0.000 2.425 6 A HA 0.355 4.674 4.320 -0.002 0.000 0.242 6 A C -0.030 177.522 177.584 -0.053 0.000 1.077 6 A CA -0.130 51.859 52.037 -0.080 0.000 0.781 6 A CB 0.263 19.167 19.000 -0.160 0.000 1.020 6 A HN 0.805 nan 8.150 nan 0.000 0.494 7 E N -0.817 119.440 120.200 0.095 0.000 2.392 7 E HA 0.236 4.585 4.350 -0.002 0.000 0.269 7 E C 0.347 177.135 176.600 0.314 0.000 0.924 7 E CA -0.941 55.542 56.400 0.138 0.000 0.784 7 E CB 0.952 30.708 29.700 0.093 0.000 1.292 7 E HN 0.756 nan 8.360 nan 0.000 0.447 8 H N 2.568 121.765 119.070 0.212 0.000 2.353 8 H HA -0.145 4.410 4.556 -0.002 0.000 0.298 8 H C 1.782 177.093 175.328 -0.029 0.000 1.103 8 H CA 2.285 58.440 56.048 0.178 0.000 1.293 8 H CB 0.297 30.119 29.762 0.100 0.000 1.372 8 H HN 0.551 nan 8.280 nan 0.000 0.501 9 R N 0.299 120.929 120.500 0.215 0.000 2.328 9 R HA -0.063 4.276 4.340 -0.002 0.000 0.207 9 R C 0.644 176.947 176.300 0.005 0.000 1.056 9 R CA 1.386 57.551 56.100 0.109 0.000 1.016 9 R CB 0.006 30.350 30.300 0.075 0.000 0.872 9 R HN 0.207 nan 8.270 nan 0.000 0.471 10 D N 0.909 121.297 120.400 -0.019 0.000 2.333 10 D HA -0.049 4.590 4.640 -0.002 0.000 0.208 10 D C 1.743 177.906 176.300 -0.229 0.000 0.984 10 D CA 0.171 54.142 54.000 -0.048 0.000 0.873 10 D CB 0.061 40.894 40.800 0.054 0.000 0.935 10 D HN 0.139 nan 8.370 nan 0.000 0.521 11 L N 1.859 122.745 121.223 -0.561 0.000 2.021 11 L HA -0.214 4.125 4.340 -0.002 0.000 0.215 11 L C 2.145 178.774 176.870 -0.401 0.000 1.074 11 L CA 1.868 56.198 54.840 -0.850 0.000 0.760 11 L CB -0.500 40.847 42.059 -1.187 0.000 0.889 11 L HN -0.052 nan 8.230 nan 0.000 0.433 12 E N 0.061 120.110 120.200 -0.251 0.000 2.058 12 E HA -0.271 4.078 4.350 -0.002 0.000 0.194 12 E C 1.956 178.515 176.600 -0.068 0.000 0.997 12 E CA 1.804 58.127 56.400 -0.128 0.000 0.801 12 E CB -0.287 29.369 29.700 -0.074 0.000 0.746 12 E HN 0.594 nan 8.360 nan 0.000 0.450 13 A N 0.825 123.618 122.820 -0.044 0.000 1.930 13 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 13 A C 2.615 180.243 177.584 0.073 0.000 1.175 13 A CA 1.360 53.414 52.037 0.028 0.000 0.627 13 A CB -0.566 18.464 19.000 0.050 0.000 0.815 13 A HN 0.201 nan 8.150 nan 0.000 0.443 14 V N -0.407 119.494 119.914 -0.021 0.000 2.343 14 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 14 V C 2.559 178.690 176.094 0.062 0.000 1.051 14 V CA 2.022 64.273 62.300 -0.082 0.000 1.036 14 V CB -0.648 30.924 31.823 -0.417 0.000 0.654 14 V HN 0.371 nan 8.190 nan 0.000 0.451 15 V N 0.176 120.067 119.914 -0.039 0.000 2.427 15 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 15 V C 2.677 178.849 176.094 0.130 0.000 1.051 15 V CA 1.776 64.081 62.300 0.008 0.000 1.048 15 V CB -1.030 30.746 31.823 -0.077 0.000 0.666 15 V HN 0.549 nan 8.190 nan 0.000 0.456 16 A N 0.073 122.951 122.820 0.096 0.000 1.908 16 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 16 A C 2.189 179.864 177.584 0.151 0.000 1.181 16 A CA 1.970 54.069 52.037 0.102 0.000 0.627 16 A CB -0.539 18.504 19.000 0.072 0.000 0.818 16 A HN 0.497 nan 8.150 nan 0.000 0.445 17 I N -2.124 118.582 120.570 0.228 0.000 2.226 17 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 17 I C 2.461 178.731 176.117 0.255 0.000 1.100 17 I CA 1.753 63.208 61.300 0.257 0.000 1.374 17 I CB -0.422 37.808 38.000 0.383 0.000 1.057 17 I HN 0.542 nan 8.210 nan 0.000 0.413 18 Y N 2.362 122.772 120.300 0.183 0.000 2.128 18 Y HA -0.314 4.235 4.550 -0.001 0.000 0.284 18 Y C 2.416 178.327 175.900 0.018 0.000 1.154 18 Y CA 1.874 59.982 58.100 0.014 0.000 1.149 18 Y CB -0.374 38.047 38.460 -0.066 0.000 0.976 18 Y HN 0.193 nan 8.280 nan 0.000 0.505 19 N N -0.123 118.644 118.700 0.111 0.000 2.289 19 N HA -0.156 4.583 4.740 -0.002 0.000 0.184 19 N C 2.023 177.521 175.510 -0.020 0.000 1.016 19 N CA 1.457 54.516 53.050 0.014 0.000 0.872 19 N CB -0.651 37.880 38.487 0.072 0.000 0.973 19 N HN 0.557 nan 8.380 nan 0.000 0.433 20 S N -0.330 115.380 115.700 0.018 0.000 2.474 20 S HA -0.095 4.374 4.470 -0.002 0.000 0.235 20 S C 1.881 176.474 174.600 -0.012 0.000 0.997 20 S CA 1.456 59.664 58.200 0.013 0.000 0.949 20 S CB -0.618 62.605 63.200 0.039 0.000 0.766 20 S HN 0.479 nan 8.310 nan 0.000 0.517 21 T N -0.702 113.828 114.554 -0.040 0.000 3.065 21 T HA 0.318 4.667 4.350 -0.002 0.000 0.252 21 T C 1.667 176.318 174.700 -0.083 0.000 1.099 21 T CA 0.067 62.138 62.100 -0.049 0.000 1.063 21 T CB -0.637 68.224 68.868 -0.012 0.000 0.948 21 T HN 0.408 nan 8.240 nan 0.000 0.506 22 I N 1.941 122.434 120.570 -0.129 0.000 2.208 22 I HA -0.137 4.032 4.170 -0.002 0.000 0.245 22 I C 3.190 179.274 176.117 -0.055 0.000 1.097 22 I CA 1.288 62.518 61.300 -0.116 0.000 1.363 22 I CB -0.673 37.256 38.000 -0.117 0.000 1.051 22 I HN 0.366 nan 8.210 nan 0.000 0.413 23 A N 1.104 123.903 122.820 -0.036 0.000 1.892 23 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 23 A C 2.469 180.048 177.584 -0.008 0.000 1.188 23 A CA 2.584 54.611 52.037 -0.017 0.000 0.631 23 A CB -1.007 17.988 19.000 -0.009 0.000 0.822 23 A HN 0.556 nan 8.150 nan 0.000 0.447 24 S N -1.063 114.634 115.700 -0.005 0.000 2.474 24 S HA -0.001 4.468 4.470 -0.002 0.000 0.235 24 S C 0.935 175.553 174.600 0.030 0.000 0.997 24 S CA 0.541 58.749 58.200 0.013 0.000 0.949 24 S CB -0.471 62.733 63.200 0.008 0.000 0.766 24 S HN 0.607 nan 8.310 nan 0.000 0.517 28 T N -0.153 114.438 114.554 0.061 0.000 2.945 28 T HA 0.715 5.064 4.350 -0.002 0.000 0.286 28 T C 0.809 175.637 174.700 0.213 0.000 1.025 28 T CA 0.573 62.717 62.100 0.073 0.000 1.039 28 T CB 1.686 70.448 68.868 -0.177 0.000 1.068 28 T HN 1.556 nan 8.240 nan 0.000 0.497 29 A N 2.600 125.532 122.820 0.187 0.000 2.337 29 A HA 0.307 4.626 4.320 -0.002 0.000 0.227 29 A C 0.354 178.012 177.584 0.124 0.000 1.259 29 A CA -0.140 52.032 52.037 0.225 0.000 0.870 29 A CB -0.118 18.997 19.000 0.192 0.000 0.927 29 A HN 0.789 nan 8.150 nan 0.000 0.497 30 D N -0.540 119.909 120.400 0.083 0.000 2.248 30 D HA 0.321 4.960 4.640 -0.002 0.000 0.246 30 D C 0.893 177.195 176.300 0.003 0.000 1.027 30 D CA 0.430 54.462 54.000 0.054 0.000 0.853 30 D CB 1.909 42.768 40.800 0.099 0.000 1.243 30 D HN 0.233 nan 8.370 nan 0.000 0.462 31 T N -1.688 112.869 114.554 0.004 0.000 3.014 31 T HA 0.113 4.461 4.350 -0.002 0.000 0.250 31 T C 0.436 175.134 174.700 -0.004 0.000 1.060 31 T CA -0.028 62.065 62.100 -0.012 0.000 1.040 31 T CB 0.709 69.573 68.868 -0.007 0.000 0.971 31 T HN 0.166 nan 8.240 nan 0.000 0.497 32 E N 2.615 122.820 120.200 0.009 0.000 2.238 32 E HA 0.435 4.784 4.350 -0.002 0.000 0.267 32 E C -2.832 173.784 176.600 0.027 0.000 0.887 32 E CA -2.675 53.733 56.400 0.014 0.000 0.769 32 E CB 1.964 31.674 29.700 0.016 0.000 1.187 32 E HN 0.191 nan 8.360 nan 0.000 0.416 33 P HA 0.011 nan 4.420 nan 0.000 0.269 33 P C 0.069 177.401 177.300 0.055 0.000 1.209 33 P CA -0.146 62.980 63.100 0.045 0.000 0.776 33 P CB 0.648 32.366 31.700 0.030 0.000 0.876 34 V N -0.127 119.838 119.914 0.085 0.000 3.096 34 V HA 0.786 4.905 4.120 -0.002 0.000 0.319 34 V C 0.271 176.370 176.094 0.009 0.000 1.082 34 V CA -0.612 61.712 62.300 0.040 0.000 1.022 34 V CB 1.182 33.017 31.823 0.020 0.000 1.103 34 V HN 0.751 nan 8.190 nan 0.000 0.455 35 T N -1.435 113.107 114.554 -0.020 0.000 2.925 35 T HA 0.590 4.939 4.350 -0.002 0.000 0.285 35 T C -1.969 172.694 174.700 -0.061 0.000 1.021 35 T CA -1.927 60.154 62.100 -0.031 0.000 1.042 35 T CB 1.536 70.391 68.868 -0.023 0.000 1.037 35 T HN 0.516 nan 8.240 nan 0.000 0.481 36 P HA -0.055 nan 4.420 nan 0.000 0.216 36 P C 1.790 179.032 177.300 -0.096 0.000 1.150 36 P CA 2.023 65.053 63.100 -0.117 0.000 0.843 36 P CB -0.146 31.481 31.700 -0.123 0.000 0.787 37 E N 0.123 120.287 120.200 -0.059 0.000 2.106 37 E HA -0.219 4.130 4.350 -0.002 0.000 0.192 37 E C 1.609 178.192 176.600 -0.029 0.000 0.984 37 E CA 1.554 57.932 56.400 -0.036 0.000 0.806 37 E CB -1.615 28.072 29.700 -0.021 0.000 0.750 37 E HN 0.344 nan 8.360 nan 0.000 0.458 38 D N -0.365 120.012 120.400 -0.039 0.000 2.348 38 D HA -0.018 4.621 4.640 -0.002 0.000 0.216 38 D C 0.815 177.088 176.300 -0.046 0.000 0.970 38 D CA 0.481 54.458 54.000 -0.039 0.000 0.889 38 D CB 0.175 40.946 40.800 -0.047 0.000 0.912 38 D HN 0.193 nan 8.370 nan 0.000 0.524 42 W N 2.285 123.566 121.300 -0.031 0.000 2.318 42 W HA -0.188 4.470 4.660 -0.002 0.000 0.313 42 W C 2.032 178.572 176.519 0.034 0.000 1.221 42 W CA 2.432 59.748 57.345 -0.049 0.000 1.266 42 W CB -0.605 28.816 29.460 -0.065 0.000 1.150 42 W HN 0.138 nan 8.180 nan 0.000 0.496 43 F N 1.447 121.305 119.950 -0.153 0.000 2.046 43 F HA -0.237 4.289 4.527 -0.002 0.000 0.297 43 F C 2.562 178.213 175.800 -0.248 0.000 1.123 43 F CA 2.725 60.489 58.000 -0.393 0.000 1.199 43 F CB -0.984 37.880 39.000 -0.228 0.000 0.972 43 F HN -0.231 nan 8.300 nan 0.000 0.474 44 S N -0.118 115.537 115.700 -0.075 0.000 2.507 44 S HA -0.028 4.441 4.470 -0.002 0.000 0.235 44 S C 2.084 176.570 174.600 -0.189 0.000 0.988 44 S CA 0.697 58.816 58.200 -0.135 0.000 0.944 44 S CB -0.843 62.354 63.200 -0.005 0.000 0.762 44 S HN 0.587 nan 8.310 nan 0.000 0.526 45 G N 0.522 109.174 108.800 -0.247 0.000 2.598 45 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.215 45 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.215 45 G C 0.175 174.833 174.900 -0.402 0.000 1.131 45 G CA 0.080 45.002 45.100 -0.297 0.000 0.785 45 G HN 0.466 nan 8.290 nan 0.000 0.539 46 H N 0.024 118.843 119.070 -0.418 0.000 2.615 46 H HA 0.467 5.022 4.556 -0.002 0.000 0.363 46 H C 0.941 176.110 175.328 -0.265 0.000 1.148 46 H CA 0.815 56.643 56.048 -0.366 0.000 1.401 46 H CB 1.146 30.602 29.762 -0.509 0.000 1.461 46 H HN 0.201 nan 8.280 nan 0.000 0.588 47 T N -2.096 112.409 114.554 -0.082 0.000 2.773 47 T HA 0.196 4.545 4.350 -0.002 0.000 0.278 47 T C 1.117 175.768 174.700 -0.081 0.000 1.011 47 T CA -0.957 61.091 62.100 -0.086 0.000 1.014 47 T CB 1.470 70.297 68.868 -0.068 0.000 1.293 47 T HN 0.703 nan 8.240 nan 0.000 0.554 48 E N 0.108 120.264 120.200 -0.072 0.000 2.153 48 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 48 E C 1.875 178.443 176.600 -0.053 0.000 0.988 48 E CA 1.512 57.871 56.400 -0.068 0.000 0.811 48 E CB -0.113 29.556 29.700 -0.051 0.000 0.746 48 E HN 0.691 nan 8.360 nan 0.000 0.466 49 S N -0.844 114.831 115.700 -0.041 0.000 2.486 49 S HA 0.147 4.616 4.470 -0.002 0.000 0.220 49 S C 0.943 175.524 174.600 -0.032 0.000 1.011 49 S CA -0.342 57.836 58.200 -0.036 0.000 0.921 49 S CB 0.423 63.611 63.200 -0.020 0.000 0.785 49 S HN 0.002 nan 8.310 nan 0.000 0.517 50 R N 2.339 122.842 120.500 0.005 0.000 2.585 50 R HA 0.485 4.824 4.340 -0.002 0.000 0.278 50 R C -3.097 173.290 176.300 0.146 0.000 1.663 50 R CA -1.822 54.339 56.100 0.101 0.000 1.592 50 R CB 1.148 31.501 30.300 0.089 0.000 1.200 50 R HN 0.405 nan 8.270 nan 0.000 0.611 51 P HA 0.310 nan 4.420 nan 0.000 0.284 51 P C -0.750 176.514 177.300 -0.059 0.000 1.287 51 P CA -0.818 62.240 63.100 -0.070 0.000 0.824 51 P CB 1.409 32.878 31.700 -0.384 0.000 1.180 52 L N 1.261 122.167 121.223 -0.527 0.000 2.325 52 L HA 0.483 4.822 4.340 -0.002 0.000 0.281 52 L C -1.357 175.273 176.870 -0.401 0.000 1.004 52 L CA -0.768 53.745 54.840 -0.546 0.000 0.823 52 L CB 0.379 41.733 42.059 -1.175 0.000 1.236 52 L HN 0.189 nan 8.230 nan 0.000 0.415 53 Y N 3.964 124.298 120.300 0.056 0.000 2.446 53 Y HA 0.701 5.251 4.550 -0.001 0.000 0.338 53 Y C 0.115 176.115 175.900 0.167 0.000 1.055 53 Y CA -0.770 57.391 58.100 0.101 0.000 1.101 53 Y CB 2.044 40.592 38.460 0.148 0.000 1.221 53 Y HN 0.504 nan 8.280 nan 0.000 0.460 54 V N -0.371 119.723 119.914 0.299 0.000 2.815 54 V HA 0.995 5.114 4.120 -0.002 0.000 0.314 54 V C -0.530 175.714 176.094 0.251 0.000 1.064 54 V CA -1.261 61.211 62.300 0.286 0.000 0.952 54 V CB 1.460 33.406 31.823 0.206 0.000 1.020 54 V HN 0.881 nan 8.190 nan 0.000 0.439 55 A N 2.442 125.403 122.820 0.235 0.000 2.318 55 A HA 0.743 5.062 4.320 -0.002 0.000 0.317 55 A C -0.252 177.423 177.584 0.152 0.000 1.159 55 A CA -0.623 51.529 52.037 0.191 0.000 0.799 55 A CB 0.627 19.742 19.000 0.193 0.000 1.194 55 A HN 0.938 nan 8.150 nan 0.000 0.479 56 E N 1.613 121.886 120.200 0.122 0.000 2.204 56 E HA 0.348 4.697 4.350 -0.002 0.000 0.276 56 E C -0.795 175.844 176.600 0.064 0.000 0.974 56 E CA -0.731 55.723 56.400 0.091 0.000 0.815 56 E CB 1.412 31.159 29.700 0.079 0.000 1.119 56 E HN 0.831 nan 8.360 nan 0.000 0.393 57 D N 0.121 120.552 120.400 0.051 0.000 2.414 57 D HA -0.089 4.550 4.640 -0.002 0.000 0.251 57 D C 1.008 177.320 176.300 0.020 0.000 1.252 57 D CA -0.351 53.665 54.000 0.028 0.000 0.999 57 D CB 0.333 41.149 40.800 0.026 0.000 1.093 57 D HN 0.310 nan 8.370 nan 0.000 0.515 58 E N -1.063 119.141 120.200 0.006 0.000 2.396 58 E HA -0.199 4.150 4.350 -0.002 0.000 0.200 58 E C 0.529 177.136 176.600 0.012 0.000 1.023 58 E CA 0.921 57.324 56.400 0.005 0.000 0.857 58 E CB -0.981 28.716 29.700 -0.004 0.000 0.775 58 E HN 0.525 nan 8.360 nan 0.000 0.525 59 N N 0.286 118.996 118.700 0.017 0.000 2.280 59 N HA 0.194 4.933 4.740 -0.002 0.000 0.192 59 N C 1.418 176.943 175.510 0.025 0.000 1.109 59 N CA 0.654 53.715 53.050 0.019 0.000 0.855 59 N CB 1.071 39.569 38.487 0.018 0.000 0.974 59 N HN 0.571 nan 8.380 nan 0.000 0.482 60 G N 1.024 109.843 108.800 0.031 0.000 2.179 60 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 60 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 60 G C -0.160 174.768 174.900 0.046 0.000 0.977 60 G CA -0.308 44.815 45.100 0.038 0.000 0.641 60 G HN 0.293 nan 8.290 nan 0.000 0.533 61 N N 0.315 119.043 118.700 0.046 0.000 2.499 61 N HA 0.404 5.143 4.740 -0.002 0.000 0.281 61 N C 0.414 175.968 175.510 0.072 0.000 1.098 61 N CA -0.263 52.819 53.050 0.054 0.000 0.979 61 N CB 1.955 40.470 38.487 0.047 0.000 1.121 61 N HN 0.056 nan 8.380 nan 0.000 0.466 62 V N 1.858 121.825 119.914 0.087 0.000 2.450 62 V HA 0.094 4.213 4.120 -0.002 0.000 0.281 62 V C 1.280 177.454 176.094 0.133 0.000 1.019 62 V CA 0.205 62.578 62.300 0.123 0.000 1.062 62 V CB 0.285 32.190 31.823 0.138 0.000 0.979 62 V HN 0.849 nan 8.190 nan 0.000 0.477 63 A N 4.113 127.013 122.820 0.134 0.000 2.288 63 A HA 0.807 5.126 4.320 -0.002 0.000 0.216 63 A C 0.839 178.505 177.584 0.137 0.000 1.199 63 A CA 0.712 52.819 52.037 0.117 0.000 0.891 63 A CB 0.295 19.343 19.000 0.080 0.000 0.923 63 A HN 1.238 nan 8.150 nan 0.000 0.500 64 A N -1.010 121.925 122.820 0.191 0.000 2.566 64 A HA 0.622 4.941 4.320 -0.002 0.000 0.290 64 A C -1.643 176.142 177.584 0.334 0.000 1.071 64 A CA -0.238 51.903 52.037 0.174 0.000 0.658 64 A CB 0.310 19.359 19.000 0.082 0.000 1.285 64 A HN 1.005 nan 8.150 nan 0.000 0.427 65 W N -0.379 121.028 121.300 0.177 0.000 3.118 65 W HA 0.747 5.408 4.660 0.000 0.000 0.328 65 W C -2.226 174.405 176.519 0.186 0.000 1.239 65 W CA -0.999 56.458 57.345 0.187 0.000 1.176 65 W CB 0.775 30.358 29.460 0.205 0.000 1.433 65 W HN 0.632 nan 8.180 nan 0.000 0.562 66 I N 2.667 123.548 120.570 0.518 0.000 2.447 66 I HA 0.288 4.457 4.170 -0.002 0.000 0.287 66 I C -0.278 176.082 176.117 0.405 0.000 1.023 66 I CA -0.552 60.932 61.300 0.306 0.000 1.083 66 I CB 2.116 40.194 38.000 0.131 0.000 1.245 66 I HN 0.385 nan 8.210 nan 0.000 0.434 67 S N 6.204 122.132 115.700 0.380 0.000 2.473 67 S HA 0.681 5.150 4.470 -0.002 0.000 0.307 67 S C -1.067 173.624 174.600 0.151 0.000 1.094 67 S CA -0.371 58.070 58.200 0.403 0.000 1.070 67 S CB 0.643 64.340 63.200 0.828 0.000 1.019 67 S HN 0.331 nan 8.310 nan 0.000 0.480 68 F N 2.844 123.010 119.950 0.360 0.000 2.427 68 F HA 0.533 5.059 4.527 -0.002 0.000 0.346 68 F C 0.723 176.658 175.800 0.225 0.000 1.120 68 F CA -0.442 57.726 58.000 0.280 0.000 1.033 68 F CB 1.682 40.824 39.000 0.237 0.000 1.126 68 F HN 0.567 nan 8.300 nan 0.000 0.462 69 E N 0.319 120.720 120.200 0.336 0.000 2.343 69 E HA 0.354 4.703 4.350 -0.002 0.000 0.270 69 E C -0.798 175.923 176.600 0.202 0.000 0.895 69 E CA -1.126 55.387 56.400 0.189 0.000 0.767 69 E CB 2.051 31.854 29.700 0.170 0.000 1.248 69 E HN 0.591 nan 8.360 nan 0.000 0.440 70 T N -1.022 113.608 114.554 0.126 0.000 2.900 70 T HA 0.066 4.415 4.350 -0.002 0.000 0.307 70 T C 0.506 175.336 174.700 0.216 0.000 1.065 70 T CA -0.363 61.835 62.100 0.163 0.000 1.105 70 T CB 0.451 69.364 68.868 0.075 0.000 0.979 70 T HN 0.469 nan 8.240 nan 0.000 0.544 71 F N 1.343 121.384 119.950 0.152 0.000 2.188 71 F HA 0.339 4.864 4.527 -0.002 0.000 0.289 71 F C 0.168 176.049 175.800 0.134 0.000 1.082 71 F CA 0.051 58.146 58.000 0.158 0.000 1.282 71 F CB 0.080 39.203 39.000 0.205 0.000 1.060 71 F HN 0.692 nan 8.300 nan 0.000 0.493 72 Y N -0.029 120.169 120.300 -0.169 0.000 2.441 72 Y HA 0.454 5.003 4.550 -0.002 0.000 0.334 72 Y C 0.326 176.206 175.900 -0.033 0.000 1.061 72 Y CA -1.633 56.276 58.100 -0.318 0.000 1.032 72 Y CB 1.579 39.634 38.460 -0.675 0.000 1.266 72 Y HN 0.061 nan 8.280 nan 0.000 0.441 73 G N 5.627 114.098 108.800 -0.548 0.000 2.991 73 G HA2 0.196 4.155 3.960 -0.002 0.000 0.262 73 G HA3 0.196 4.155 3.960 -0.002 0.000 0.262 73 G C -0.179 174.566 174.900 -0.259 0.000 0.765 73 G CA -0.119 44.779 45.100 -0.336 0.000 2.051 73 G HN 0.531 nan 8.290 nan 0.000 0.602 74 R N 1.267 121.793 120.500 0.042 0.000 2.604 74 R HA 0.337 4.676 4.340 -0.002 0.000 0.281 74 R C -2.193 174.271 176.300 0.273 0.000 1.020 74 R CA -1.616 54.623 56.100 0.232 0.000 0.899 74 R CB 2.031 32.677 30.300 0.577 0.000 1.205 74 R HN -0.036 nan 8.270 nan 0.000 0.450 75 P HA -0.182 nan 4.420 nan 0.000 0.217 75 P C 0.838 178.199 177.300 0.102 0.000 1.151 75 P CA 1.951 65.120 63.100 0.114 0.000 0.849 75 P CB 0.210 31.951 31.700 0.069 0.000 0.787 76 A N -1.752 121.111 122.820 0.073 0.000 2.032 76 A HA -0.203 4.116 4.320 -0.002 0.000 0.221 76 A C 1.341 178.801 177.584 -0.207 0.000 1.165 76 A CA 1.516 53.483 52.037 -0.117 0.000 0.645 76 A CB -1.674 17.172 19.000 -0.256 0.000 0.807 76 A HN 0.270 nan 8.150 nan 0.000 0.453 77 Y N -0.395 120.024 120.300 0.200 0.000 2.524 77 Y HA 0.132 4.681 4.550 -0.002 0.000 0.266 77 Y C 1.640 177.659 175.900 0.199 0.000 1.180 77 Y CA -0.384 57.862 58.100 0.244 0.000 1.244 77 Y CB -0.125 38.593 38.460 0.430 0.000 1.125 77 Y HN 0.229 nan 8.280 nan 0.000 0.524 78 N N 1.032 119.872 118.700 0.234 0.000 2.258 78 N HA -0.177 4.562 4.740 -0.002 0.000 0.187 78 N C 1.066 176.665 175.510 0.149 0.000 1.012 78 N CA 1.382 54.533 53.050 0.168 0.000 0.870 78 N CB -0.035 38.513 38.487 0.102 0.000 0.977 78 N HN 0.408 nan 8.380 nan 0.000 0.434 79 K N -0.319 120.164 120.400 0.139 0.000 2.410 79 K HA 0.148 4.467 4.320 -0.002 0.000 0.200 79 K C -0.267 176.426 176.600 0.154 0.000 1.023 79 K CA 0.134 56.491 56.287 0.117 0.000 1.149 79 K CB 0.651 33.196 32.500 0.076 0.000 0.859 79 K HN -0.043 nan 8.250 nan 0.000 0.514 80 T N 1.038 115.725 114.554 0.221 0.000 2.792 80 T HA 0.614 4.963 4.350 -0.002 0.000 0.280 80 T C -0.857 174.026 174.700 0.305 0.000 0.990 80 T CA -0.650 61.598 62.100 0.248 0.000 0.960 80 T CB 1.751 70.772 68.868 0.255 0.000 0.939 80 T HN 0.139 nan 8.240 nan 0.000 0.439 81 A N 2.505 125.503 122.820 0.297 0.000 2.569 81 A HA 0.816 5.135 4.320 -0.002 0.000 0.290 81 A C -0.960 176.845 177.584 0.369 0.000 1.136 81 A CA -0.852 51.394 52.037 0.348 0.000 0.710 81 A CB 1.579 20.791 19.000 0.352 0.000 1.303 81 A HN 0.735 nan 8.150 nan 0.000 0.413 82 E N 0.132 120.554 120.200 0.370 0.000 2.202 82 E HA 0.565 4.914 4.350 -0.002 0.000 0.272 82 E C -1.732 175.024 176.600 0.259 0.000 0.951 82 E CA -0.532 56.069 56.400 0.337 0.000 0.813 82 E CB 1.914 31.782 29.700 0.280 0.000 1.151 82 E HN 0.602 nan 8.360 nan 0.000 0.398 83 V N 3.082 123.104 119.914 0.180 0.000 2.495 83 V HA 0.498 4.617 4.120 -0.002 0.000 0.298 83 V C -1.068 175.036 176.094 0.017 0.000 1.031 83 V CA -0.253 62.038 62.300 -0.016 0.000 0.871 83 V CB 1.788 33.576 31.823 -0.057 0.000 0.988 83 V HN 0.623 nan 8.190 nan 0.000 0.432 84 S N 6.960 122.678 115.700 0.029 0.000 2.502 84 S HA 0.759 5.228 4.470 -0.002 0.000 0.304 84 S C -0.988 173.602 174.600 -0.017 0.000 1.097 84 S CA -0.621 57.617 58.200 0.063 0.000 1.045 84 S CB 1.014 64.403 63.200 0.315 0.000 1.019 84 S HN 0.653 nan 8.310 nan 0.000 0.481 85 I N 4.766 125.198 120.570 -0.230 0.000 2.447 85 I HA 0.413 4.582 4.170 -0.002 0.000 0.287 85 I C -1.503 174.240 176.117 -0.624 0.000 1.023 85 I CA -0.656 60.459 61.300 -0.309 0.000 1.083 85 I CB 1.622 39.505 38.000 -0.195 0.000 1.245 85 I HN 0.592 nan 8.210 nan 0.000 0.434 86 Y N 6.171 126.016 120.300 -0.759 0.000 2.409 86 Y HA 0.637 5.187 4.550 -0.001 0.000 0.343 86 Y C -0.148 175.465 175.900 -0.479 0.000 0.973 86 Y CA -0.671 57.001 58.100 -0.713 0.000 1.064 86 Y CB 2.033 39.844 38.460 -1.082 0.000 1.207 86 Y HN 0.310 nan 8.280 nan 0.000 0.452 87 I N 2.306 122.791 120.570 -0.142 0.000 2.509 87 I HA 0.216 4.385 4.170 -0.002 0.000 0.293 87 I C -0.563 175.556 176.117 0.004 0.000 1.020 87 I CA -1.156 60.110 61.300 -0.057 0.000 1.088 87 I CB 1.639 39.602 38.000 -0.061 0.000 1.267 87 I HN 0.520 nan 8.210 nan 0.000 0.430 88 D N 4.437 124.863 120.400 0.044 0.000 2.520 88 D HA -0.112 4.527 4.640 -0.002 0.000 0.243 88 D C 1.087 177.405 176.300 0.029 0.000 1.160 88 D CA 0.562 54.598 54.000 0.059 0.000 0.877 88 D CB 1.038 41.879 40.800 0.069 0.000 1.150 88 D HN 0.560 nan 8.370 nan 0.000 0.494 89 E N 3.545 123.760 120.200 0.026 0.000 2.187 89 E HA -0.227 4.122 4.350 -0.002 0.000 0.199 89 E C 1.580 178.185 176.600 0.010 0.000 1.004 89 E CA 1.779 58.185 56.400 0.010 0.000 0.813 89 E CB -0.224 29.481 29.700 0.009 0.000 0.736 89 E HN 0.542 nan 8.360 nan 0.000 0.468 90 A N -0.969 121.861 122.820 0.018 0.000 2.168 90 A HA -0.074 4.245 4.320 -0.002 0.000 0.215 90 A C 1.951 179.543 177.584 0.012 0.000 1.152 90 A CA 1.061 53.107 52.037 0.015 0.000 0.716 90 A CB -0.332 18.680 19.000 0.020 0.000 0.794 90 A HN 0.441 nan 8.150 nan 0.000 0.465 91 C N -1.005 118.303 119.300 0.012 0.000 2.906 91 C HA 0.420 4.879 4.460 -0.002 0.000 0.274 91 C C 1.509 176.498 174.990 -0.001 0.000 1.257 91 C CA -0.065 58.958 59.018 0.008 0.000 1.695 91 C CB -1.666 26.083 27.740 0.015 0.000 1.958 91 C HN 0.710 nan 8.230 nan 0.000 0.619 92 R N 0.827 121.324 120.500 -0.005 0.000 2.570 92 R HA 0.424 4.763 4.340 -0.002 0.000 0.277 92 R C 1.180 177.474 176.300 -0.010 0.000 1.039 92 R CA 0.764 56.856 56.100 -0.013 0.000 1.065 92 R CB -1.036 29.255 30.300 -0.015 0.000 0.964 92 R HN 1.493 nan 8.270 nan 0.000 0.428 93 G N -0.976 107.816 108.800 -0.012 0.000 2.341 93 G HA2 0.224 4.183 3.960 -0.002 0.000 0.278 93 G HA3 0.224 4.183 3.960 -0.002 0.000 0.278 93 G C 0.503 175.398 174.900 -0.008 0.000 1.111 93 G CA 0.933 46.028 45.100 -0.009 0.000 0.982 93 G HN 1.835 nan 8.290 nan 0.000 0.502 94 K N -0.971 119.424 120.400 -0.008 0.000 2.608 94 K HA 0.783 5.102 4.320 -0.002 0.000 0.209 94 K C 2.218 178.813 176.600 -0.008 0.000 1.369 94 K CA 1.431 57.713 56.287 -0.009 0.000 1.029 94 K CB 0.113 32.607 32.500 -0.010 0.000 1.139 94 K HN 2.235 nan 8.250 nan 0.000 0.623 95 G N -0.031 108.767 108.800 -0.003 0.000 2.141 95 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.242 95 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.242 95 G C 1.312 176.225 174.900 0.022 0.000 0.982 95 G CA 0.553 45.657 45.100 0.006 0.000 0.662 95 G HN 0.705 nan 8.290 nan 0.000 0.527 96 V N 0.891 120.814 119.914 0.014 0.000 2.343 96 V HA -0.004 4.115 4.120 -0.002 0.000 0.247 96 V C 3.134 179.248 176.094 0.033 0.000 1.051 96 V CA 3.078 65.402 62.300 0.039 0.000 1.036 96 V CB -1.050 30.785 31.823 0.020 0.000 0.654 96 V HN 0.711 nan 8.190 nan 0.000 0.451 97 G N -0.725 108.063 108.800 -0.020 0.000 2.476 97 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.218 97 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.218 97 G C 1.939 176.772 174.900 -0.113 0.000 1.164 97 G CA 1.462 46.517 45.100 -0.076 0.000 0.768 97 G HN 0.510 nan 8.290 nan 0.000 0.560 98 S N -0.693 114.974 115.700 -0.056 0.000 2.359 98 S HA -0.205 4.264 4.470 -0.002 0.000 0.224 98 S C 2.142 176.703 174.600 -0.065 0.000 1.035 98 S CA 1.729 59.895 58.200 -0.056 0.000 1.018 98 S CB -0.501 62.724 63.200 0.042 0.000 0.876 98 S HN 0.497 nan 8.310 nan 0.000 0.448 99 Y N 1.909 122.153 120.300 -0.094 0.000 2.145 99 Y HA -0.009 4.540 4.550 -0.002 0.000 0.286 99 Y C 1.967 177.802 175.900 -0.109 0.000 1.145 99 Y CA 1.737 59.789 58.100 -0.080 0.000 1.148 99 Y CB -0.505 37.927 38.460 -0.047 0.000 0.981 99 Y HN 0.265 nan 8.280 nan 0.000 0.507 100 L N -0.830 120.307 121.223 -0.143 0.000 2.046 100 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 100 L C 2.392 179.078 176.870 -0.307 0.000 1.077 100 L CA 1.132 55.840 54.840 -0.219 0.000 0.747 100 L CB -0.792 41.208 42.059 -0.097 0.000 0.896 100 L HN 0.307 nan 8.230 nan 0.000 0.432 101 L N -0.026 120.974 121.223 -0.371 0.000 2.056 101 L HA -0.231 4.108 4.340 -0.002 0.000 0.207 101 L C 2.597 179.200 176.870 -0.445 0.000 1.078 101 L CA 1.729 56.270 54.840 -0.498 0.000 0.749 101 L CB -0.751 40.819 42.059 -0.814 0.000 0.901 101 L HN 0.294 nan 8.230 nan 0.000 0.433 102 Q N -0.843 118.686 119.800 -0.451 0.000 2.096 102 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 102 Q C 1.956 177.791 176.000 -0.275 0.000 0.982 102 Q CA 1.900 57.511 55.803 -0.320 0.000 0.850 102 Q CB -0.076 28.527 28.738 -0.225 0.000 0.901 102 Q HN 0.562 nan 8.270 nan 0.000 0.422 103 E N 0.118 120.084 120.200 -0.391 0.000 2.072 103 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 103 E C 1.928 178.420 176.600 -0.180 0.000 0.985 103 E CA 1.004 57.203 56.400 -0.336 0.000 0.801 103 E CB -0.218 29.201 29.700 -0.469 0.000 0.750 103 E HN 0.495 nan 8.360 nan 0.000 0.452 104 A N 1.372 124.112 122.820 -0.133 0.000 1.908 104 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 104 A C 2.342 180.022 177.584 0.160 0.000 1.181 104 A CA 1.145 53.232 52.037 0.084 0.000 0.627 104 A CB -0.720 18.265 19.000 -0.024 0.000 0.818 104 A HN 0.170 nan 8.150 nan 0.000 0.445 105 L N -1.222 120.018 121.223 0.028 0.000 2.201 105 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 105 L C 2.742 179.620 176.870 0.013 0.000 1.105 105 L CA 1.418 56.288 54.840 0.049 0.000 0.775 105 L CB -0.379 41.689 42.059 0.015 0.000 0.913 105 L HN 0.491 nan 8.230 nan 0.000 0.440 106 R N 0.781 121.261 120.500 -0.033 0.000 2.073 106 R HA -0.106 4.233 4.340 -0.002 0.000 0.229 106 R C 2.245 178.516 176.300 -0.048 0.000 1.120 106 R CA 1.261 57.335 56.100 -0.045 0.000 0.967 106 R CB -0.100 30.156 30.300 -0.074 0.000 0.862 106 R HN 0.279 nan 8.270 nan 0.000 0.436 107 I N 0.940 121.473 120.570 -0.061 0.000 2.233 107 I HA -0.171 3.998 4.170 -0.002 0.000 0.243 107 I C 2.613 178.649 176.117 -0.136 0.000 1.093 107 I CA 0.986 62.223 61.300 -0.106 0.000 1.380 107 I CB -0.468 37.429 38.000 -0.172 0.000 1.067 107 I HN 0.283 nan 8.210 nan 0.000 0.413 108 A N 1.664 124.432 122.820 -0.086 0.000 1.896 108 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 108 A C 0.028 177.563 177.584 -0.082 0.000 1.206 108 A CA 2.337 54.304 52.037 -0.115 0.000 0.647 108 A CB -2.161 16.912 19.000 0.123 0.000 0.828 108 A HN 0.280 nan 8.150 nan 0.000 0.455 109 P HA -0.119 nan 4.420 nan 0.000 0.216 109 P C 0.605 177.882 177.300 -0.037 0.000 1.150 109 P CA 1.586 64.671 63.100 -0.024 0.000 0.837 109 P CB -0.280 31.412 31.700 -0.014 0.000 0.786 110 N N -1.286 117.382 118.700 -0.053 0.000 2.512 110 N HA -0.000 4.739 4.740 -0.002 0.000 0.183 110 N C 1.148 176.621 175.510 -0.060 0.000 1.073 110 N CA 0.539 53.561 53.050 -0.047 0.000 0.911 110 N CB -0.516 37.946 38.487 -0.042 0.000 0.964 110 N HN 0.151 nan 8.380 nan 0.000 0.447 111 L N -1.122 120.041 121.223 -0.100 0.000 2.592 111 L HA 0.264 4.603 4.340 -0.002 0.000 0.227 111 L C 1.085 177.919 176.870 -0.060 0.000 1.127 111 L CA 0.023 54.795 54.840 -0.113 0.000 0.884 111 L CB -0.132 41.778 42.059 -0.248 0.000 1.065 111 L HN 0.221 nan 8.230 nan 0.000 0.457 112 G N 1.092 109.870 108.800 -0.037 0.000 2.136 112 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.242 112 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.242 112 G C 0.174 175.082 174.900 0.014 0.000 0.989 112 G CA -0.246 44.850 45.100 -0.007 0.000 0.682 112 G HN 0.293 nan 8.290 nan 0.000 0.522 113 I N 0.151 120.727 120.570 0.010 0.000 2.371 113 I HA 0.326 4.495 4.170 -0.002 0.000 0.290 113 I C 1.489 177.641 176.117 0.058 0.000 1.028 113 I CA -0.335 60.998 61.300 0.055 0.000 1.345 113 I CB 1.307 39.352 38.000 0.074 0.000 1.407 113 I HN 0.214 nan 8.210 nan 0.000 0.501 114 R N 3.340 123.885 120.500 0.074 0.000 2.146 114 R HA 0.188 4.527 4.340 -0.002 0.000 0.206 114 R C 0.040 176.391 176.300 0.086 0.000 1.049 114 R CA 0.525 56.663 56.100 0.064 0.000 1.029 114 R CB 0.503 30.837 30.300 0.056 0.000 0.949 114 R HN 0.626 nan 8.270 nan 0.000 0.471 115 S N 1.018 116.793 115.700 0.126 0.000 2.552 115 S HA 0.400 4.869 4.470 -0.002 0.000 0.314 115 S C -1.260 173.442 174.600 0.170 0.000 1.099 115 S CA -0.752 57.552 58.200 0.173 0.000 1.070 115 S CB 1.907 65.256 63.200 0.249 0.000 0.998 115 S HN 0.186 nan 8.310 nan 0.000 0.474 119 F N 2.118 121.877 119.950 -0.318 0.000 2.361 119 F HA 0.671 5.197 4.527 -0.002 0.000 0.364 119 F C 0.211 175.756 175.800 -0.424 0.000 1.120 119 F CA -0.717 57.108 58.000 -0.292 0.000 1.102 119 F CB 1.206 40.107 39.000 -0.165 0.000 1.183 119 F HN 0.384 nan 8.300 nan 0.000 0.476 120 I N 3.612 123.986 120.570 -0.328 0.000 2.498 120 I HA 0.309 4.478 4.170 -0.002 0.000 0.290 120 I C -0.416 175.572 176.117 -0.215 0.000 1.032 120 I CA -0.830 60.245 61.300 -0.376 0.000 1.073 120 I CB 1.877 39.620 38.000 -0.427 0.000 1.251 120 I HN 0.309 nan 8.210 nan 0.000 0.426 121 F N 2.945 122.815 119.950 -0.134 0.000 2.607 121 F HA 0.035 4.560 4.527 -0.003 0.000 0.374 121 F C 1.812 177.584 175.800 -0.047 0.000 1.104 121 F CA -0.089 57.888 58.000 -0.039 0.000 1.296 121 F CB 0.828 39.789 39.000 -0.066 0.000 1.085 121 F HN 0.722 nan 8.300 nan 0.000 0.584 122 G N 1.722 110.714 108.800 0.320 0.000 2.462 122 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.220 122 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.220 122 G C 1.287 176.297 174.900 0.184 0.000 1.121 122 G CA 0.792 46.002 45.100 0.184 0.000 0.758 122 G HN 0.848 nan 8.290 nan 0.000 0.559 123 H N -0.786 118.355 119.070 0.119 0.000 2.539 123 H HA 0.117 4.672 4.556 -0.001 0.000 0.267 123 H C 0.497 175.869 175.328 0.074 0.000 0.982 123 H CA 0.206 56.302 56.048 0.081 0.000 1.146 123 H CB -0.131 29.681 29.762 0.083 0.000 1.382 123 H HN 0.207 nan 8.280 nan 0.000 0.577 124 N N 2.278 120.837 118.700 -0.235 0.000 3.034 124 N HA 0.006 4.745 4.740 -0.002 0.000 0.265 124 N C 0.859 176.314 175.510 -0.091 0.000 1.166 124 N CA -0.206 52.725 53.050 -0.197 0.000 1.081 124 N CB 0.457 38.806 38.487 -0.229 0.000 1.378 124 N HN 0.094 nan 8.380 nan 0.000 0.520 125 K N 1.391 121.767 120.400 -0.040 0.000 2.063 125 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 125 K C -0.823 175.765 176.600 -0.019 0.000 1.048 125 K CA 1.269 57.546 56.287 -0.017 0.000 0.928 125 K CB -1.192 31.309 32.500 0.003 0.000 0.713 125 K HN 0.413 nan 8.250 nan 0.000 0.442 126 P HA -0.072 nan 4.420 nan 0.000 0.215 126 P C 1.448 178.743 177.300 -0.008 0.000 1.157 126 P CA 1.460 64.550 63.100 -0.016 0.000 0.874 126 P CB 0.037 31.722 31.700 -0.025 0.000 0.790 127 S N -0.908 114.774 115.700 -0.029 0.000 2.383 127 S HA -0.073 4.396 4.470 -0.002 0.000 0.227 127 S C 1.849 176.478 174.600 0.049 0.000 1.026 127 S CA 0.988 59.192 58.200 0.006 0.000 0.981 127 S CB -1.072 62.070 63.200 -0.096 0.000 0.818 127 S HN 0.088 nan 8.310 nan 0.000 0.472 128 L N 1.436 122.639 121.223 -0.034 0.000 2.046 128 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 128 L C 3.025 179.918 176.870 0.038 0.000 1.077 128 L CA 1.703 56.522 54.840 -0.036 0.000 0.747 128 L CB -0.808 41.220 42.059 -0.052 0.000 0.896 128 L HN 0.377 nan 8.230 nan 0.000 0.432 129 K N 0.229 120.650 120.400 0.034 0.000 2.057 129 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 129 K C 1.963 178.601 176.600 0.064 0.000 1.050 129 K CA 1.589 57.900 56.287 0.040 0.000 0.935 129 K CB -1.113 31.399 32.500 0.021 0.000 0.715 129 K HN 0.193 nan 8.250 nan 0.000 0.439 130 L N -0.312 120.955 121.223 0.074 0.000 1.989 130 L HA -0.001 4.338 4.340 -0.002 0.000 0.211 130 L C 2.354 179.276 176.870 0.087 0.000 1.071 130 L CA 2.046 56.925 54.840 0.065 0.000 0.749 130 L CB -0.671 41.391 42.059 0.007 0.000 0.890 130 L HN 0.381 nan 8.230 nan 0.000 0.431 131 F N 0.394 120.291 119.950 -0.087 0.000 2.171 131 F HA -0.172 4.355 4.527 -0.001 0.000 0.300 131 F C 2.511 178.365 175.800 0.091 0.000 1.090 131 F CA 1.733 59.637 58.000 -0.160 0.000 1.293 131 F CB -0.535 38.155 39.000 -0.516 0.000 1.013 131 F HN 0.236 nan 8.300 nan 0.000 0.486 132 E N -0.143 120.189 120.200 0.219 0.000 2.268 132 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 132 E C 1.876 178.541 176.600 0.108 0.000 0.995 132 E CA 0.791 57.290 56.400 0.166 0.000 0.836 132 E CB -0.128 29.628 29.700 0.094 0.000 0.763 132 E HN 0.419 nan 8.360 nan 0.000 0.491 133 K N -0.179 120.259 120.400 0.062 0.000 2.366 133 K HA -0.040 4.279 4.320 -0.002 0.000 0.198 133 K C 0.608 177.094 176.600 -0.189 0.000 1.044 133 K CA 0.652 56.892 56.287 -0.078 0.000 0.973 133 K CB 0.112 32.523 32.500 -0.148 0.000 0.767 133 K HN 0.178 nan 8.250 nan 0.000 0.475 134 H N -0.954 118.157 119.070 0.069 0.000 2.503 134 H HA 0.177 4.732 4.556 -0.003 0.000 0.296 134 H C 0.721 176.137 175.328 0.146 0.000 1.097 134 H CA 0.361 56.463 56.048 0.090 0.000 1.055 134 H CB 0.789 30.578 29.762 0.045 0.000 1.580 134 H HN 0.354 nan 8.280 nan 0.000 0.546 135 G N -0.238 108.657 108.800 0.159 0.000 2.176 135 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.253 135 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.253 135 G C -0.009 174.878 174.900 -0.022 0.000 0.979 135 G CA -0.353 44.771 45.100 0.040 0.000 0.641 135 G HN 0.237 nan 8.290 nan 0.000 0.530 136 F N 1.595 121.561 119.950 0.026 0.000 2.389 136 F HA 0.677 5.203 4.527 -0.002 0.000 0.337 136 F C 0.780 176.545 175.800 -0.057 0.000 1.112 136 F CA 0.204 58.177 58.000 -0.044 0.000 1.192 136 F CB 1.562 40.577 39.000 0.025 0.000 1.185 136 F HN 0.362 nan 8.300 nan 0.000 0.552 137 A N 2.016 124.843 122.820 0.013 0.000 2.413 137 A HA 0.466 4.785 4.320 -0.002 0.000 0.307 137 A C -0.726 176.843 177.584 -0.024 0.000 1.087 137 A CA -0.800 51.270 52.037 0.055 0.000 0.750 137 A CB 1.007 20.113 19.000 0.177 0.000 1.296 137 A HN 0.723 nan 8.150 nan 0.000 0.423 138 E N 1.196 121.428 120.200 0.053 0.000 2.265 138 E HA 0.060 4.409 4.350 -0.002 0.000 0.272 138 E C -0.516 176.213 176.600 0.216 0.000 1.067 138 E CA -0.173 56.246 56.400 0.032 0.000 0.900 138 E CB 0.284 29.995 29.700 0.019 0.000 1.017 138 E HN 0.683 nan 8.360 nan 0.000 0.431 139 W N 3.757 125.006 121.300 -0.086 0.000 2.996 139 W HA 0.330 4.990 4.660 -0.000 0.000 0.270 139 W C 0.594 177.054 176.519 -0.100 0.000 1.280 139 W CA 0.273 57.571 57.345 -0.079 0.000 1.549 139 W CB 0.714 30.122 29.460 -0.087 0.000 1.079 139 W HN 0.572 nan 8.180 nan 0.000 0.629 140 G N -0.085 108.734 108.800 0.031 0.000 2.601 140 G HA2 0.510 4.469 3.960 -0.002 0.000 0.291 140 G HA3 0.510 4.469 3.960 -0.002 0.000 0.291 140 G C -2.372 172.380 174.900 -0.247 0.000 1.456 140 G CA -0.799 44.245 45.100 -0.094 0.000 0.804 140 G HN -0.093 nan 8.290 nan 0.000 0.499 141 L N 0.614 121.747 121.223 -0.150 0.000 2.482 141 L HA 0.648 4.987 4.340 -0.002 0.000 0.269 141 L C -1.493 175.473 176.870 0.159 0.000 0.967 141 L CA -0.878 53.907 54.840 -0.092 0.000 0.851 141 L CB 1.275 43.341 42.059 0.011 0.000 1.242 141 L HN 0.388 nan 8.230 nan 0.000 0.404 142 F N 5.951 125.942 119.950 0.069 0.000 2.313 142 F HA 0.427 4.954 4.527 -0.001 0.000 0.369 142 F C -1.915 173.939 175.800 0.090 0.000 1.109 142 F CA -3.361 54.688 58.000 0.082 0.000 1.132 142 F CB 0.397 39.458 39.000 0.103 0.000 1.291 142 F HN 0.267 nan 8.300 nan 0.000 0.496 143 P HA 0.103 nan 4.420 nan 0.000 0.271 143 P C 0.775 178.154 177.300 0.131 0.000 1.226 143 P CA 0.356 63.547 63.100 0.151 0.000 0.765 143 P CB 1.023 32.786 31.700 0.105 0.000 0.835 144 G N 4.157 113.025 108.800 0.113 0.000 2.361 144 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.294 144 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.294 144 G C 0.718 175.689 174.900 0.118 0.000 1.004 144 G CA 0.605 45.758 45.100 0.088 0.000 0.870 144 G HN 0.738 nan 8.290 nan 0.000 0.510 145 I N -3.026 117.649 120.570 0.174 0.000 3.251 145 I HA 0.594 4.763 4.170 -0.002 0.000 0.277 145 I C 1.183 177.408 176.117 0.180 0.000 1.268 145 I CA 0.557 61.959 61.300 0.169 0.000 1.449 145 I CB 0.260 38.383 38.000 0.205 0.000 1.083 145 I HN 0.375 nan 8.210 nan 0.000 0.464 146 A N 1.643 124.590 122.820 0.211 0.000 2.288 146 A HA 0.619 4.938 4.320 -0.002 0.000 0.320 146 A C -0.272 177.420 177.584 0.179 0.000 1.217 146 A CA -0.429 51.728 52.037 0.199 0.000 0.840 146 A CB 0.886 20.033 19.000 0.245 0.000 1.179 146 A HN 0.489 nan 8.150 nan 0.000 0.504 150 G N 0.875 109.696 108.800 0.036 0.000 2.155 150 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.257 150 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.257 150 G C 0.294 175.191 174.900 -0.006 0.000 0.983 150 G CA 0.331 45.440 45.100 0.014 0.000 0.676 150 G HN 0.129 nan 8.290 nan 0.000 0.528 151 K N 0.003 120.408 120.400 0.007 0.000 2.259 151 K HA 0.539 4.858 4.320 -0.002 0.000 0.249 151 K C 0.413 176.946 176.600 -0.113 0.000 0.942 151 K CA -0.787 55.433 56.287 -0.112 0.000 0.816 151 K CB 1.478 33.841 32.500 -0.229 0.000 1.155 151 K HN 0.319 nan 8.250 nan 0.000 0.428 152 R N 1.840 122.203 120.500 -0.229 0.000 2.368 152 R HA 0.392 4.731 4.340 -0.002 0.000 0.302 152 R C -0.675 175.421 176.300 -0.339 0.000 1.002 152 R CA -0.592 55.431 56.100 -0.130 0.000 0.929 152 R CB 0.739 31.000 30.300 -0.066 0.000 1.073 152 R HN 0.423 nan 8.270 nan 0.000 0.464 153 Y N 0.137 120.358 120.300 -0.132 0.000 2.485 153 Y HA 0.256 4.805 4.550 -0.002 0.000 0.345 153 Y C -0.060 175.836 175.900 -0.006 0.000 0.998 153 Y CA -1.139 56.855 58.100 -0.177 0.000 1.059 153 Y CB 1.574 39.775 38.460 -0.431 0.000 1.234 153 Y HN 0.447 nan 8.280 nan 0.000 0.461 154 D N 1.755 122.279 120.400 0.206 0.000 2.225 154 D HA 0.352 4.991 4.640 -0.002 0.000 0.249 154 D C -1.168 175.339 176.300 0.345 0.000 1.052 154 D CA -0.342 53.796 54.000 0.230 0.000 0.909 154 D CB 1.837 42.730 40.800 0.155 0.000 1.186 154 D HN 0.304 nan 8.370 nan 0.000 0.431 155 L N 1.753 123.149 121.223 0.288 0.000 2.305 155 L HA 0.348 4.687 4.340 -0.002 0.000 0.284 155 L C -0.507 176.324 176.870 -0.066 0.000 1.013 155 L CA -0.362 54.612 54.840 0.223 0.000 0.819 155 L CB 0.835 43.062 42.059 0.279 0.000 1.227 155 L HN 0.128 nan 8.230 nan 0.000 0.417 156 K N 4.875 125.201 120.400 -0.124 0.000 2.138 156 K HA 0.588 4.907 4.320 -0.002 0.000 0.263 156 K C -1.216 175.124 176.600 -0.434 0.000 0.965 156 K CA -0.736 55.396 56.287 -0.259 0.000 0.868 156 K CB 1.723 34.126 32.500 -0.162 0.000 1.083 156 K HN 0.427 nan 8.250 nan 0.000 0.443 157 I N 3.539 123.795 120.570 -0.524 0.000 2.362 157 I HA 0.239 4.408 4.170 -0.002 0.000 0.289 157 I C -0.919 174.949 176.117 -0.415 0.000 0.994 157 I CA -0.531 60.390 61.300 -0.630 0.000 1.158 157 I CB 1.101 38.679 38.000 -0.705 0.000 1.315 157 I HN 0.253 nan 8.210 nan 0.000 0.451 158 L N 5.460 126.413 121.223 -0.451 0.000 2.334 158 L HA 0.920 5.259 4.340 -0.002 0.000 0.276 158 L C 0.470 177.027 176.870 -0.522 0.000 1.014 158 L CA -0.095 54.509 54.840 -0.393 0.000 0.815 158 L CB 1.790 43.673 42.059 -0.294 0.000 1.268 158 L HN 0.721 nan 8.230 nan 0.000 0.428 159 G N 1.671 109.792 108.800 -1.131 0.000 2.619 159 G HA2 0.794 4.753 3.960 -0.002 0.000 0.296 159 G HA3 0.794 4.753 3.960 -0.002 0.000 0.296 159 G C -1.725 172.423 174.900 -1.254 0.000 1.334 159 G CA -0.652 43.374 45.100 -1.789 0.000 0.934 159 G HN 0.513 nan 8.290 nan 0.000 0.476 160 R N 0.354 120.291 120.500 -0.937 0.000 2.535 160 R HA 0.371 4.710 4.340 -0.002 0.000 0.274 160 R C -1.476 174.704 176.300 -0.199 0.000 1.090 160 R CA -0.603 55.126 56.100 -0.620 0.000 0.930 160 R CB 2.208 31.752 30.300 -1.260 0.000 1.223 160 R HN 0.559 nan 8.270 nan 0.000 0.441 161 E N 4.239 124.446 120.200 0.011 0.000 2.167 161 E HA 0.116 4.465 4.350 -0.002 0.000 0.284 161 E C 0.095 176.687 176.600 -0.013 0.000 1.016 161 E CA -0.436 56.001 56.400 0.062 0.000 0.817 161 E CB 0.976 30.739 29.700 0.104 0.000 1.080 161 E HN 0.546 nan 8.360 nan 0.000 0.397 162 L N 2.469 123.686 121.223 -0.010 0.000 2.102 162 L HA 0.070 4.409 4.340 -0.002 0.000 0.202 162 L C 0.907 177.777 176.870 -0.000 0.000 1.076 162 L CA 0.729 55.560 54.840 -0.016 0.000 0.761 162 L CB -0.628 41.431 42.059 -0.000 0.000 0.921 162 L HN 0.349 nan 8.230 nan 0.000 0.444 163 S N 0.836 116.543 115.700 0.011 0.000 2.546 163 S HA 0.283 4.752 4.470 -0.002 0.000 0.290 163 S C 0.654 175.257 174.600 0.006 0.000 1.290 163 S CA 0.222 58.428 58.200 0.010 0.000 1.069 163 S CB 0.048 63.257 63.200 0.015 0.000 0.846 163 S HN 0.381 nan 8.310 nan 0.000 0.495 164 E N 0.000 120.202 120.200 0.003 0.000 2.725 164 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 164 E CA 0.000 56.401 56.400 0.001 0.000 0.976 164 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440