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 1n3s_1_I DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHSFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 S N 0.731 116.434 115.700 0.005 0.000 3.576 2 S HA 0.595 5.065 4.470 -0.000 0.000 0.179 2 S C 0.230 174.832 174.600 0.004 0.000 0.977 2 S CA -0.224 57.977 58.200 0.003 0.000 1.189 2 S CB -0.047 63.150 63.200 -0.004 0.000 1.443 2 S HN 0.412 nan 8.310 nan 0.000 0.874 3 L N -0.076 121.142 121.223 -0.008 0.000 2.867 3 L HA 0.682 5.022 4.340 -0.000 0.000 0.235 3 L C -0.236 176.626 176.870 -0.013 0.000 2.007 3 L CA -0.551 54.283 54.840 -0.011 0.000 2.313 3 L CB 1.079 43.112 42.059 -0.043 0.000 2.475 3 L HN 0.476 nan 8.230 nan 0.000 0.585 4 S N -1.783 113.895 115.700 -0.035 0.000 2.627 4 S HA 0.351 4.821 4.470 -0.000 0.000 0.283 4 S C 0.129 174.691 174.600 -0.064 0.000 1.127 4 S CA -0.644 57.539 58.200 -0.028 0.000 0.863 4 S CB 2.046 65.252 63.200 0.010 0.000 1.121 4 S HN 0.424 nan 8.310 nan 0.000 0.479 5 K N 1.180 121.556 120.400 -0.040 0.000 2.001 5 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 5 K C 1.423 177.982 176.600 -0.069 0.000 1.048 5 K CA 1.748 58.007 56.287 -0.047 0.000 0.932 5 K CB -0.223 32.265 32.500 -0.021 0.000 0.715 5 K HN 0.551 nan 8.250 nan 0.000 0.437 6 E N 0.655 120.831 120.200 -0.041 0.000 2.204 6 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 6 E C 1.775 178.243 176.600 -0.220 0.000 0.989 6 E CA 1.088 57.471 56.400 -0.029 0.000 0.824 6 E CB -0.131 29.631 29.700 0.103 0.000 0.756 6 E HN 0.338 nan 8.360 nan 0.000 0.477 7 A N 0.915 123.513 122.820 -0.370 0.000 1.930 7 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 7 A C 2.330 179.555 177.584 -0.598 0.000 1.175 7 A CA 1.554 53.111 52.037 -0.799 0.000 0.627 7 A CB -0.643 18.079 19.000 -0.463 0.000 0.815 7 A HN 0.288 nan 8.150 nan 0.000 0.443 8 A N -0.326 122.291 122.820 -0.340 0.000 1.929 8 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 8 A C 2.146 179.623 177.584 -0.179 0.000 1.176 8 A CA 1.255 53.151 52.037 -0.236 0.000 0.628 8 A CB -0.514 18.402 19.000 -0.140 0.000 0.816 8 A HN 0.446 nan 8.150 nan 0.000 0.444 9 L N -0.549 120.582 121.223 -0.153 0.000 2.046 9 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 9 L C 2.566 179.383 176.870 -0.089 0.000 1.077 9 L CA 1.162 55.944 54.840 -0.097 0.000 0.747 9 L CB -0.524 41.500 42.059 -0.058 0.000 0.896 9 L HN 0.261 nan 8.230 nan 0.000 0.432 10 V N -0.683 119.164 119.914 -0.111 0.000 2.261 10 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 10 V C 2.456 178.553 176.094 0.005 0.000 1.047 10 V CA 2.102 64.401 62.300 -0.003 0.000 1.015 10 V CB -0.710 31.142 31.823 0.049 0.000 0.642 10 V HN 0.512 nan 8.190 nan 0.000 0.446 11 H N 0.967 119.847 119.070 -0.317 0.000 2.289 11 H HA -0.215 4.341 4.556 0.000 0.000 0.296 11 H C 2.241 177.465 175.328 -0.174 0.000 1.091 11 H CA 2.517 58.327 56.048 -0.396 0.000 1.274 11 H CB -0.170 29.098 29.762 -0.824 0.000 1.364 11 H HN 0.517 nan 8.280 nan 0.000 0.490 12 E N -0.565 119.451 120.200 -0.307 0.000 2.204 12 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 12 E C 2.251 178.748 176.600 -0.172 0.000 0.989 12 E CA 0.664 56.891 56.400 -0.288 0.000 0.824 12 E CB -0.061 29.529 29.700 -0.183 0.000 0.756 12 E HN 0.612 nan 8.360 nan 0.000 0.477 13 A N 0.627 123.382 122.820 -0.109 0.000 1.929 13 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 13 A C 2.061 179.611 177.584 -0.056 0.000 1.176 13 A CA 0.788 52.788 52.037 -0.062 0.000 0.628 13 A CB -0.305 18.678 19.000 -0.029 0.000 0.816 13 A HN 0.134 nan 8.150 nan 0.000 0.444 14 L N -0.685 120.509 121.223 -0.048 0.000 2.131 14 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 14 L C 2.431 179.268 176.870 -0.055 0.000 1.087 14 L CA 0.676 55.501 54.840 -0.025 0.000 0.767 14 L CB -0.490 41.606 42.059 0.061 0.000 0.917 14 L HN 0.211 nan 8.230 nan 0.000 0.441 15 V N 0.389 120.226 119.914 -0.129 0.000 2.407 15 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 15 V C 2.718 178.754 176.094 -0.096 0.000 1.055 15 V CA 1.737 63.952 62.300 -0.142 0.000 1.049 15 V CB -0.861 30.796 31.823 -0.277 0.000 0.662 15 V HN 0.468 nan 8.190 nan 0.000 0.455 16 A N -0.370 122.392 122.820 -0.096 0.000 2.121 16 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 16 A C 2.259 179.814 177.584 -0.047 0.000 1.154 16 A CA 1.513 53.510 52.037 -0.067 0.000 0.679 16 A CB -0.333 18.628 19.000 -0.065 0.000 0.795 16 A HN 0.470 nan 8.150 nan 0.000 0.458 17 R N -1.980 118.494 120.500 -0.044 0.000 2.365 17 R HA 0.288 4.628 4.340 -0.000 0.000 0.223 17 R C 1.066 177.350 176.300 -0.026 0.000 0.899 17 R CA 0.777 56.858 56.100 -0.032 0.000 1.059 17 R CB 0.274 30.555 30.300 -0.032 0.000 1.086 17 R HN 0.657 nan 8.270 nan 0.000 0.522 18 G N 0.759 109.542 108.800 -0.028 0.000 2.182 18 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 18 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 18 G C 0.270 175.164 174.900 -0.010 0.000 1.042 18 G CA 0.141 45.230 45.100 -0.018 0.000 0.775 18 G HN 0.309 nan 8.290 nan 0.000 0.501 19 L N -0.495 120.722 121.223 -0.010 0.000 2.700 19 L HA 0.273 4.613 4.340 -0.000 0.000 0.234 19 L C 0.906 177.792 176.870 0.026 0.000 1.156 19 L CA -0.260 54.577 54.840 -0.006 0.000 0.946 19 L CB 0.115 42.154 42.059 -0.033 0.000 1.216 19 L HN 0.176 nan 8.230 nan 0.000 0.493 20 E N 0.813 121.047 120.200 0.055 0.000 2.343 20 E HA 0.148 4.498 4.350 -0.000 0.000 0.269 20 E C -0.081 176.563 176.600 0.075 0.000 1.047 20 E CA -0.028 56.441 56.400 0.115 0.000 0.874 20 E CB 1.263 31.060 29.700 0.161 0.000 1.033 20 E HN -0.055 nan 8.360 nan 0.000 0.409 21 T N 4.371 118.975 114.554 0.084 0.000 2.853 21 T HA 0.112 4.462 4.350 -0.000 0.000 0.298 21 T C -2.202 172.502 174.700 0.006 0.000 0.978 21 T CA -0.948 61.164 62.100 0.021 0.000 1.152 21 T CB 0.156 69.019 68.868 -0.009 0.000 0.914 21 T HN 0.101 nan 8.240 nan 0.000 0.539 22 P HA 0.054 nan 4.420 nan 0.000 0.235 22 P C -1.064 176.217 177.300 -0.032 0.000 1.080 22 P CA 0.133 63.218 63.100 -0.025 0.000 1.096 22 P CB -0.141 31.533 31.700 -0.044 0.000 1.085 23 L N 3.195 124.414 121.223 -0.006 0.000 2.356 23 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 23 L C 0.590 177.460 176.870 0.001 0.000 0.996 23 L CA -0.534 54.304 54.840 -0.005 0.000 0.822 23 L CB 1.621 43.692 42.059 0.021 0.000 1.256 23 L HN 0.131 nan 8.230 nan 0.000 0.413 24 R N 3.838 124.330 120.500 -0.014 0.000 2.390 24 R HA 0.412 4.752 4.340 -0.000 0.000 0.291 24 R C -2.088 174.203 176.300 -0.016 0.000 1.070 24 R CA -1.425 54.665 56.100 -0.016 0.000 1.014 24 R CB 0.752 31.035 30.300 -0.027 0.000 1.007 24 R HN 0.373 nan 8.270 nan 0.000 0.466 25 P HA 0.011 nan 4.420 nan 0.000 0.256 25 P C -2.079 175.197 177.300 -0.041 0.000 1.173 25 P CA -0.636 62.456 63.100 -0.014 0.000 0.768 25 P CB 0.459 32.154 31.700 -0.009 0.000 0.758 26 P HA -0.224 nan 4.420 nan 0.000 0.218 26 P C 0.943 178.162 177.300 -0.136 0.000 1.146 26 P CA 0.919 63.975 63.100 -0.073 0.000 0.820 26 P CB 0.005 31.684 31.700 -0.034 0.000 0.778 27 V N -2.722 117.140 119.914 -0.087 0.000 0.669 27 V HA -0.346 3.774 4.120 -0.000 0.000 0.092 27 V C 0.860 176.942 176.094 -0.021 0.000 1.097 27 V CA 2.436 64.694 62.300 -0.070 0.000 3.167 27 V CB -2.293 29.468 31.823 -0.104 0.000 0.362 27 V HN 0.524 nan 8.190 nan 0.000 0.340 28 H N 1.098 120.178 119.070 0.017 0.000 2.529 28 H HA 0.772 5.328 4.556 -0.000 0.000 0.348 28 H C -0.593 174.747 175.328 0.020 0.000 1.152 28 H CA -0.926 55.132 56.048 0.017 0.000 1.202 28 H CB 0.896 30.668 29.762 0.017 0.000 1.562 28 H HN 0.593 nan 8.280 nan 0.000 0.515 29 E N 3.227 123.541 120.200 0.189 0.000 2.044 29 E HA 0.111 4.461 4.350 -0.000 0.000 0.282 29 E C -0.335 176.372 176.600 0.177 0.000 1.031 29 E CA -0.442 56.038 56.400 0.133 0.000 0.824 29 E CB 0.998 30.744 29.700 0.078 0.000 1.076 29 E HN 0.544 nan 8.360 nan 0.000 0.395 30 M N 2.477 122.197 119.600 0.200 0.000 2.255 30 M HA 0.072 4.552 4.480 -0.000 0.000 0.336 30 M C -0.057 176.301 176.300 0.095 0.000 1.135 30 M CA -0.383 55.015 55.300 0.163 0.000 1.145 30 M CB 0.829 33.539 32.600 0.183 0.000 1.473 30 M HN 0.344 nan 8.290 nan 0.000 0.462 31 D N 2.316 122.759 120.400 0.071 0.000 2.458 31 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 31 D C 0.683 177.019 176.300 0.059 0.000 1.146 31 D CA 0.445 54.478 54.000 0.055 0.000 0.877 31 D CB 0.661 41.486 40.800 0.041 0.000 1.176 31 D HN 0.673 nan 8.370 nan 0.000 0.461 32 N N 2.531 121.264 118.700 0.054 0.000 2.149 32 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 32 N C 0.903 176.448 175.510 0.058 0.000 1.019 32 N CA 1.398 54.481 53.050 0.056 0.000 0.857 32 N CB 0.135 38.650 38.487 0.047 0.000 0.997 32 N HN 0.538 nan 8.380 nan 0.000 0.426 33 E N -1.800 118.431 120.200 0.052 0.000 2.427 33 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 33 E C 1.329 177.962 176.600 0.055 0.000 1.028 33 E CA 0.850 57.283 56.400 0.054 0.000 0.864 33 E CB 0.189 29.916 29.700 0.044 0.000 0.813 33 E HN 0.327 nan 8.360 nan 0.000 0.514 34 T N 0.276 114.862 114.554 0.054 0.000 2.976 34 T HA 0.028 4.378 4.350 -0.000 0.000 0.257 34 T C 1.690 176.429 174.700 0.066 0.000 1.051 34 T CA 0.363 62.494 62.100 0.052 0.000 1.141 34 T CB 0.060 68.956 68.868 0.047 0.000 0.881 34 T HN 0.073 nan 8.240 nan 0.000 0.461 35 R N 1.297 121.844 120.500 0.078 0.000 2.096 35 R HA 0.029 4.369 4.340 -0.000 0.000 0.235 35 R C 2.447 178.811 176.300 0.107 0.000 1.127 35 R CA 1.021 57.179 56.100 0.097 0.000 0.968 35 R CB -0.125 30.233 30.300 0.097 0.000 0.861 35 R HN 0.348 nan 8.270 nan 0.000 0.440 36 K N 0.430 120.887 120.400 0.096 0.000 2.057 36 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 36 K C 2.268 178.931 176.600 0.104 0.000 1.050 36 K CA 1.844 58.192 56.287 0.101 0.000 0.935 36 K CB -0.026 32.529 32.500 0.093 0.000 0.715 36 K HN 0.178 nan 8.250 nan 0.000 0.439 37 S N 1.266 117.017 115.700 0.084 0.000 2.406 37 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 37 S C 2.003 176.622 174.600 0.031 0.000 1.020 37 S CA 0.727 58.962 58.200 0.058 0.000 0.965 37 S CB -0.355 62.866 63.200 0.035 0.000 0.798 37 S HN 0.162 nan 8.310 nan 0.000 0.488 38 L N 0.474 121.720 121.223 0.038 0.000 2.131 38 L HA 0.144 4.484 4.340 -0.000 0.000 0.206 38 L C 2.413 179.306 176.870 0.037 0.000 1.087 38 L CA 0.904 55.742 54.840 -0.003 0.000 0.767 38 L CB -0.451 41.635 42.059 0.044 0.000 0.917 38 L HN 0.287 nan 8.230 nan 0.000 0.441 39 I N -0.059 120.601 120.570 0.149 0.000 2.353 39 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 39 I C 2.763 178.986 176.117 0.178 0.000 1.119 39 I CA 0.985 62.427 61.300 0.237 0.000 1.417 39 I CB -0.319 37.837 38.000 0.260 0.000 1.078 39 I HN 0.155 nan 8.210 nan 0.000 0.421 40 A N 0.839 123.727 122.820 0.113 0.000 1.933 40 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 40 A C 2.409 180.024 177.584 0.053 0.000 1.175 40 A CA 1.813 53.901 52.037 0.085 0.000 0.628 40 A CB -1.312 17.745 19.000 0.096 0.000 0.814 40 A HN 0.455 nan 8.150 nan 0.000 0.444 41 G N -1.667 107.133 108.800 -0.000 0.000 2.408 41 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 41 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 41 G C 1.510 176.371 174.900 -0.064 0.000 1.150 41 G CA 1.007 46.064 45.100 -0.071 0.000 0.776 41 G HN 0.633 nan 8.290 nan 0.000 0.542 42 H N -0.409 118.695 119.070 0.058 0.000 2.428 42 H HA 0.122 4.678 4.556 -0.000 0.000 0.296 42 H C 2.572 177.936 175.328 0.059 0.000 1.062 42 H CA 0.830 56.913 56.048 0.057 0.000 1.350 42 H CB 0.051 29.853 29.762 0.067 0.000 1.403 42 H HN 0.193 nan 8.280 nan 0.000 0.533 43 M N -0.051 119.658 119.600 0.182 0.000 2.319 43 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 43 M C 2.016 178.364 176.300 0.080 0.000 1.068 43 M CA 0.859 56.233 55.300 0.123 0.000 1.118 43 M CB -0.854 31.806 32.600 0.099 0.000 1.395 43 M HN 0.087 nan 8.290 nan 0.000 0.435 44 T N 0.441 115.034 114.554 0.065 0.000 2.867 44 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 44 T C 1.711 176.438 174.700 0.044 0.000 1.057 44 T CA 0.985 63.110 62.100 0.041 0.000 1.136 44 T CB 0.023 68.906 68.868 0.024 0.000 0.874 44 T HN 0.328 nan 8.240 nan 0.000 0.466 45 E N 0.953 121.190 120.200 0.062 0.000 2.072 45 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 45 E C 2.264 178.900 176.600 0.060 0.000 0.982 45 E CA 0.708 57.147 56.400 0.065 0.000 0.803 45 E CB -0.298 29.462 29.700 0.100 0.000 0.755 45 E HN 0.505 nan 8.360 nan 0.000 0.453 46 I N 0.733 121.344 120.570 0.070 0.000 2.252 46 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 46 I C 2.549 178.691 176.117 0.041 0.000 1.102 46 I CA 1.017 62.350 61.300 0.055 0.000 1.385 46 I CB -0.197 37.842 38.000 0.064 0.000 1.064 46 I HN 0.060 nan 8.210 nan 0.000 0.414 47 M N -0.469 119.155 119.600 0.040 0.000 2.229 47 M HA -0.211 4.269 4.480 -0.000 0.000 0.264 47 M C 2.247 178.561 176.300 0.024 0.000 1.063 47 M CA 1.640 56.958 55.300 0.029 0.000 1.114 47 M CB -0.270 32.346 32.600 0.026 0.000 1.387 47 M HN 0.222 nan 8.290 nan 0.000 0.420 48 Q N 0.237 120.053 119.800 0.026 0.000 2.172 48 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 48 Q C 1.811 177.823 176.000 0.020 0.000 0.964 48 Q CA 1.006 56.822 55.803 0.021 0.000 0.855 48 Q CB -0.026 28.724 28.738 0.021 0.000 0.918 48 Q HN 0.517 nan 8.270 nan 0.000 0.444 49 L N 0.056 121.293 121.223 0.023 0.000 2.552 49 L HA -0.052 4.288 4.340 -0.000 0.000 0.227 49 L C 1.444 178.324 176.870 0.018 0.000 1.146 49 L CA 0.431 55.283 54.840 0.021 0.000 0.858 49 L CB 0.135 42.208 42.059 0.024 0.000 0.969 49 L HN 0.200 nan 8.230 nan 0.000 0.451 50 L N -0.815 120.419 121.223 0.019 0.000 2.693 50 L HA 0.196 4.536 4.340 -0.000 0.000 0.235 50 L C 0.239 177.117 176.870 0.014 0.000 1.127 50 L CA -0.142 54.708 54.840 0.017 0.000 0.914 50 L CB 0.064 42.134 42.059 0.019 0.000 1.193 50 L HN 0.289 nan 8.230 nan 0.000 0.502 51 N N 0.999 119.707 118.700 0.013 0.000 2.758 51 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 51 N C -0.542 174.974 175.510 0.010 0.000 1.076 51 N CA 0.700 53.757 53.050 0.011 0.000 0.696 51 N CB -1.508 36.985 38.487 0.009 0.000 0.979 51 N HN 0.285 nan 8.380 nan 0.000 0.550 52 L N 0.455 121.684 121.223 0.011 0.000 2.289 52 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 52 L C 0.700 177.575 176.870 0.008 0.000 1.049 52 L CA -0.687 54.158 54.840 0.009 0.000 0.804 52 L CB 1.163 43.228 42.059 0.010 0.000 1.195 52 L HN -0.044 nan 8.230 nan 0.000 0.428 53 D N 2.818 123.222 120.400 0.006 0.000 2.344 53 D HA 0.153 4.793 4.640 -0.000 0.000 0.253 53 D C 0.843 177.146 176.300 0.004 0.000 1.255 53 D CA -0.044 53.958 54.000 0.005 0.000 0.894 53 D CB 0.787 41.589 40.800 0.003 0.000 1.067 53 D HN 0.390 nan 8.370 nan 0.000 0.492 54 L N 3.202 124.428 121.223 0.005 0.000 2.554 54 L HA 0.112 4.452 4.340 -0.000 0.000 0.226 54 L C 2.111 178.982 176.870 0.002 0.000 1.137 54 L CA 0.216 55.059 54.840 0.004 0.000 0.863 54 L CB -0.165 41.897 42.059 0.006 0.000 0.985 54 L HN 0.458 nan 8.230 nan 0.000 0.451 55 A N -0.690 122.130 122.820 0.001 0.000 2.167 55 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 55 A C 0.720 178.303 177.584 -0.002 0.000 1.151 55 A CA 0.210 52.247 52.037 -0.001 0.000 0.735 55 A CB -0.428 18.572 19.000 -0.001 0.000 0.802 55 A HN 0.338 nan 8.150 nan 0.000 0.467 56 D N 0.608 121.007 120.400 -0.001 0.000 2.390 56 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 56 D C 0.996 177.295 176.300 -0.002 0.000 1.144 56 D CA 0.238 54.237 54.000 -0.001 0.000 0.880 56 D CB 0.692 41.492 40.800 -0.001 0.000 1.182 56 D HN 0.361 nan 8.370 nan 0.000 0.451 57 D N 1.704 122.102 120.400 -0.003 0.000 2.389 57 D HA -0.177 4.463 4.640 -0.000 0.000 0.221 57 D C 1.096 177.394 176.300 -0.003 0.000 0.974 57 D CA 0.581 54.579 54.000 -0.004 0.000 0.923 57 D CB 0.193 40.990 40.800 -0.004 0.000 0.892 57 D HN 0.219 nan 8.370 nan 0.000 0.518 58 S N -0.556 115.142 115.700 -0.003 0.000 2.510 58 S HA 0.145 4.615 4.470 -0.000 0.000 0.230 58 S C 1.926 176.524 174.600 -0.002 0.000 1.066 58 S CA -0.357 57.842 58.200 -0.003 0.000 0.941 58 S CB -0.118 63.079 63.200 -0.005 0.000 0.829 58 S HN 0.178 nan 8.310 nan 0.000 0.530 59 L N 1.366 122.588 121.223 -0.001 0.000 2.465 59 L HA 0.121 4.461 4.340 -0.000 0.000 0.224 59 L C 2.376 179.249 176.870 0.005 0.000 1.145 59 L CA 0.445 55.285 54.840 0.001 0.000 0.834 59 L CB -0.294 41.766 42.059 0.001 0.000 0.944 59 L HN 0.443 nan 8.230 nan 0.000 0.451 60 M N -0.473 119.130 119.600 0.005 0.000 2.117 60 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 60 M C 1.638 177.948 176.300 0.016 0.000 1.065 60 M CA 1.626 56.930 55.300 0.006 0.000 1.114 60 M CB 0.178 32.778 32.600 0.000 0.000 1.361 60 M HN 0.082 nan 8.290 nan 0.000 0.408 61 E N -0.660 119.553 120.200 0.022 0.000 2.479 61 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 61 E C 1.619 178.252 176.600 0.056 0.000 1.049 61 E CA 0.447 56.880 56.400 0.054 0.000 0.870 61 E CB -0.081 29.653 29.700 0.057 0.000 0.944 61 E HN 0.486 nan 8.360 nan 0.000 0.492 62 T N 1.040 115.606 114.554 0.021 0.000 2.777 62 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 62 T C -0.871 173.823 174.700 -0.010 0.000 1.040 62 T CA 0.920 63.016 62.100 -0.007 0.000 1.141 62 T CB -0.915 67.945 68.868 -0.014 0.000 0.868 62 T HN 0.157 nan 8.240 nan 0.000 0.444 63 P HA -0.093 nan 4.420 nan 0.000 0.218 63 P C 1.161 178.486 177.300 0.041 0.000 1.149 63 P CA 1.056 64.173 63.100 0.028 0.000 0.817 63 P CB -0.031 31.697 31.700 0.047 0.000 0.785 64 H N -0.013 119.039 119.070 -0.030 0.000 2.389 64 H HA 0.019 4.575 4.556 0.000 0.000 0.299 64 H C 1.911 177.209 175.328 -0.051 0.000 1.081 64 H CA 1.625 57.655 56.048 -0.030 0.000 1.345 64 H CB -0.181 29.567 29.762 -0.025 0.000 1.393 64 H HN -0.078 nan 8.280 nan 0.000 0.520 65 R N -0.441 119.931 120.500 -0.214 0.000 2.090 65 R HA 0.029 4.369 4.340 -0.000 0.000 0.228 65 R C 2.414 178.547 176.300 -0.278 0.000 1.110 65 R CA 1.385 57.319 56.100 -0.278 0.000 0.973 65 R CB -0.023 30.180 30.300 -0.162 0.000 0.869 65 R HN 0.369 nan 8.270 nan 0.000 0.440 66 I N 0.471 120.888 120.570 -0.255 0.000 2.439 66 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 66 I C 2.476 178.320 176.117 -0.456 0.000 1.139 66 I CA 0.898 61.953 61.300 -0.408 0.000 1.438 66 I CB -0.267 37.531 38.000 -0.338 0.000 1.085 66 I HN 0.168 nan 8.210 nan 0.000 0.427 67 A N 0.639 123.332 122.820 -0.211 0.000 1.897 67 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 67 A C 2.389 179.922 177.584 -0.084 0.000 1.181 67 A CA 1.430 53.433 52.037 -0.056 0.000 0.620 67 A CB -0.412 18.599 19.000 0.018 0.000 0.821 67 A HN 0.271 nan 8.150 nan 0.000 0.443 68 K N -1.049 119.228 120.400 -0.205 0.000 2.211 68 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 68 K C 2.019 178.517 176.600 -0.169 0.000 1.050 68 K CA 1.247 57.415 56.287 -0.198 0.000 0.945 68 K CB -0.183 32.121 32.500 -0.327 0.000 0.732 68 K HN 0.565 nan 8.250 nan 0.000 0.451 69 M N -0.390 119.066 119.600 -0.239 0.000 2.123 69 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 69 M C 1.473 177.636 176.300 -0.228 0.000 1.069 69 M CA 1.467 56.602 55.300 -0.275 0.000 1.133 69 M CB -0.034 32.330 32.600 -0.393 0.000 1.356 69 M HN 0.083 nan 8.290 nan 0.000 0.415 70 Y N -0.309 119.852 120.300 -0.230 0.000 2.242 70 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 70 Y C 2.359 178.238 175.900 -0.035 0.000 1.137 70 Y CA 1.110 59.086 58.100 -0.208 0.000 1.181 70 Y CB -1.151 37.324 38.460 0.024 0.000 0.989 70 Y HN 0.078 nan 8.280 nan 0.000 0.527 71 V N -0.560 119.442 119.914 0.147 0.000 2.426 71 V HA -0.116 4.004 4.120 -0.000 0.000 0.242 71 V C 1.505 177.628 176.094 0.049 0.000 1.036 71 V CA 1.812 64.176 62.300 0.108 0.000 1.044 71 V CB -0.261 31.618 31.823 0.094 0.000 0.688 71 V HN 0.213 nan 8.190 nan 0.000 0.462 72 D N -0.418 119.983 120.400 0.000 0.000 2.338 72 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 72 D C 1.903 178.178 176.300 -0.043 0.000 0.997 72 D CA 0.955 54.944 54.000 -0.018 0.000 0.880 72 D CB 0.407 41.189 40.800 -0.029 0.000 0.980 72 D HN 0.736 nan 8.370 nan 0.000 0.509 73 E N 0.720 120.871 120.200 -0.083 0.000 2.756 73 E HA 0.035 4.385 4.350 -0.000 0.000 0.192 73 E C 2.232 178.748 176.600 -0.140 0.000 1.022 73 E CA -0.014 56.323 56.400 -0.105 0.000 1.224 73 E CB -0.613 29.019 29.700 -0.114 0.000 1.252 73 E HN 0.208 nan 8.360 nan 0.000 0.494 74 I N -1.559 118.864 120.570 -0.245 0.000 3.001 74 I HA 0.072 4.242 4.170 -0.000 0.000 0.268 74 I C 0.562 176.544 176.117 -0.225 0.000 1.267 74 I CA 0.737 61.846 61.300 -0.318 0.000 1.472 74 I CB -0.050 37.662 38.000 -0.480 0.000 1.089 74 I HN -0.102 nan 8.210 nan 0.000 0.468 75 F N 1.318 121.206 119.950 -0.103 0.000 2.805 75 F HA 0.298 4.825 4.527 0.000 0.000 0.317 75 F C 2.162 177.868 175.800 -0.156 0.000 1.146 75 F CA -0.814 57.096 58.000 -0.149 0.000 1.265 75 F CB -0.503 38.412 39.000 -0.141 0.000 0.992 75 F HN 0.152 nan 8.300 nan 0.000 0.511 76 S N -0.844 114.855 115.700 -0.002 0.000 2.474 76 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 76 S C 2.133 176.632 174.600 -0.167 0.000 0.997 76 S CA 1.181 59.351 58.200 -0.050 0.000 0.949 76 S CB -0.550 62.625 63.200 -0.041 0.000 0.766 76 S HN 0.359 nan 8.310 nan 0.000 0.517 77 G N 0.875 109.454 108.800 -0.368 0.000 2.848 77 G HA2 0.224 4.184 3.960 -0.000 0.000 0.208 77 G HA3 0.224 4.184 3.960 -0.000 0.000 0.208 77 G C 1.143 175.554 174.900 -0.815 0.000 1.152 77 G CA 0.066 44.571 45.100 -0.992 0.000 0.789 77 G HN 0.547 nan 8.290 nan 0.000 0.531 78 L N -0.223 120.798 121.223 -0.336 0.000 2.492 78 L HA 0.174 4.514 4.340 -0.000 0.000 0.223 78 L C 0.380 177.211 176.870 -0.064 0.000 1.132 78 L CA 0.113 54.843 54.840 -0.183 0.000 0.850 78 L CB 0.216 42.206 42.059 -0.114 0.000 0.966 78 L HN 0.044 nan 8.230 nan 0.000 0.454 79 D N -1.361 119.020 120.400 -0.032 0.000 2.381 79 D HA 0.081 4.721 4.640 -0.000 0.000 0.235 79 D C 0.316 176.742 176.300 0.209 0.000 1.068 79 D CA -0.489 53.563 54.000 0.088 0.000 0.832 79 D CB 0.914 41.758 40.800 0.073 0.000 1.101 79 D HN -0.029 nan 8.370 nan 0.000 0.515 80 Y N 2.240 122.649 120.300 0.181 0.000 2.632 80 Y HA 0.062 4.612 4.550 0.000 0.000 0.301 80 Y C 2.052 177.986 175.900 0.057 0.000 1.172 80 Y CA 0.605 58.785 58.100 0.135 0.000 1.328 80 Y CB 0.229 38.631 38.460 -0.097 0.000 1.016 80 Y HN 0.601 nan 8.280 nan 0.000 0.529 81 A N -0.320 122.615 122.820 0.193 0.000 2.072 81 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 81 A C 1.835 179.491 177.584 0.120 0.000 1.156 81 A CA 0.893 53.003 52.037 0.122 0.000 0.701 81 A CB -0.184 18.868 19.000 0.087 0.000 0.816 81 A HN 0.351 nan 8.150 nan 0.000 0.458 82 N N -0.926 117.877 118.700 0.172 0.000 2.398 82 N HA 0.049 4.789 4.740 -0.000 0.000 0.188 82 N C -0.287 175.288 175.510 0.110 0.000 1.122 82 N CA -0.041 53.106 53.050 0.161 0.000 0.866 82 N CB -0.065 38.539 38.487 0.195 0.000 0.970 82 N HN 0.466 nan 8.380 nan 0.000 0.462 83 F N 4.406 124.211 119.950 -0.241 0.000 2.578 83 F HA 0.091 4.618 4.527 -0.000 0.000 0.376 83 F C -1.497 174.117 175.800 -0.311 0.000 1.085 83 F CA -1.765 55.833 58.000 -0.670 0.000 1.260 83 F CB 0.401 39.003 39.000 -0.662 0.000 1.095 83 F HN 0.007 nan 8.300 nan 0.000 0.573 84 P HA -0.016 nan 4.420 nan 0.000 0.268 84 P C -1.397 175.788 177.300 -0.192 0.000 1.205 84 P CA -0.182 62.688 63.100 -0.384 0.000 0.771 84 P CB 0.479 31.908 31.700 -0.452 0.000 0.858 85 K N 3.243 123.595 120.400 -0.081 0.000 2.167 85 K HA 0.245 4.565 4.320 -0.000 0.000 0.275 85 K C 0.378 176.966 176.600 -0.021 0.000 1.103 85 K CA -0.237 56.043 56.287 -0.012 0.000 0.963 85 K CB -0.435 32.060 32.500 -0.007 0.000 1.243 85 K HN 0.444 nan 8.250 nan 0.000 0.407 86 I N 2.945 123.521 120.570 0.009 0.000 2.598 86 I HA -0.051 4.119 4.170 -0.000 0.000 0.284 86 I C 0.775 176.900 176.117 0.014 0.000 1.140 86 I CA 0.359 61.663 61.300 0.007 0.000 1.420 86 I CB 0.493 38.527 38.000 0.057 0.000 1.387 86 I HN 0.514 nan 8.210 nan 0.000 0.553 87 T N 5.483 120.039 114.554 0.004 0.000 2.833 87 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 87 T C -0.616 174.092 174.700 0.015 0.000 1.015 87 T CA -0.800 61.306 62.100 0.010 0.000 0.963 87 T CB 0.706 69.578 68.868 0.007 0.000 0.955 87 T HN 0.297 nan 8.240 nan 0.000 0.449 88 L N 4.025 125.260 121.223 0.020 0.000 2.307 88 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 88 L C -0.223 176.665 176.870 0.030 0.000 1.023 88 L CA -1.106 53.750 54.840 0.026 0.000 0.810 88 L CB 1.530 43.604 42.059 0.025 0.000 1.231 88 L HN 0.602 nan 8.230 nan 0.000 0.423 89 I N 2.606 123.200 120.570 0.040 0.000 2.354 89 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 89 I C 0.500 176.642 176.117 0.043 0.000 0.989 89 I CA -0.512 60.810 61.300 0.038 0.000 1.188 89 I CB 1.650 39.673 38.000 0.038 0.000 1.342 89 I HN 0.639 nan 8.210 nan 0.000 0.457 90 E N 5.186 125.406 120.200 0.034 0.000 2.608 90 E HA -0.161 4.189 4.350 -0.000 0.000 0.259 90 E C -0.045 176.576 176.600 0.035 0.000 0.951 90 E CA 0.016 56.435 56.400 0.032 0.000 0.945 90 E CB 0.447 30.162 29.700 0.024 0.000 0.916 90 E HN 0.384 nan 8.360 nan 0.000 0.477 91 N N 4.435 123.158 118.700 0.039 0.000 2.819 91 N HA -0.006 4.734 4.740 -0.000 0.000 0.284 91 N C 0.158 175.683 175.510 0.026 0.000 1.196 91 N CA 0.240 53.312 53.050 0.037 0.000 1.114 91 N CB 0.251 38.764 38.487 0.044 0.000 1.437 91 N HN 0.394 nan 8.380 nan 0.000 0.518 92 K N 1.137 121.550 120.400 0.023 0.000 2.365 92 K HA 0.041 4.361 4.320 -0.000 0.000 0.197 92 K C 0.974 177.582 176.600 0.015 0.000 1.042 92 K CA 0.838 57.135 56.287 0.017 0.000 0.987 92 K CB 0.226 32.735 32.500 0.016 0.000 0.779 92 K HN 0.441 nan 8.250 nan 0.000 0.484 93 M N 0.225 119.835 119.600 0.016 0.000 2.558 93 M HA 0.048 4.528 4.480 -0.000 0.000 0.255 93 M C -0.023 176.283 176.300 0.009 0.000 1.113 93 M CA 0.660 55.967 55.300 0.012 0.000 1.097 93 M CB 0.056 32.663 32.600 0.012 0.000 1.426 93 M HN -0.184 nan 8.290 nan 0.000 0.488 94 K N -0.190 120.217 120.400 0.012 0.000 3.016 94 K HA -0.113 4.207 4.320 -0.000 0.000 0.262 94 K C -0.934 175.670 176.600 0.006 0.000 1.043 94 K CA 0.257 56.550 56.287 0.010 0.000 0.761 94 K CB -2.536 29.968 32.500 0.007 0.000 1.230 94 K HN 0.232 nan 8.250 nan 0.000 0.485 95 V N 2.198 122.115 119.914 0.005 0.000 2.441 95 V HA -0.085 4.035 4.120 -0.000 0.000 0.279 95 V C 1.285 177.372 176.094 -0.011 0.000 0.990 95 V CA 1.024 63.321 62.300 -0.006 0.000 1.116 95 V CB 0.090 31.907 31.823 -0.010 0.000 0.977 95 V HN 0.395 nan 8.190 nan 0.000 0.470 96 D N 2.755 123.145 120.400 -0.017 0.000 2.525 96 D HA 0.144 4.784 4.640 -0.000 0.000 0.229 96 D C 0.220 176.498 176.300 -0.037 0.000 1.202 96 D CA -0.326 53.661 54.000 -0.022 0.000 0.828 96 D CB 0.658 41.447 40.800 -0.018 0.000 1.008 96 D HN 0.487 nan 8.370 nan 0.000 0.493 97 E N 0.662 120.835 120.200 -0.044 0.000 2.281 97 E HA 0.438 4.788 4.350 -0.000 0.000 0.262 97 E C 0.221 176.774 176.600 -0.079 0.000 0.933 97 E CA -0.891 55.479 56.400 -0.050 0.000 0.809 97 E CB 2.196 31.875 29.700 -0.035 0.000 1.242 97 E HN 0.297 nan 8.360 nan 0.000 0.418 98 M N -0.852 118.712 119.600 -0.060 0.000 2.478 98 M HA 0.612 5.092 4.480 -0.000 0.000 0.327 98 M C -0.863 175.386 176.300 -0.086 0.000 1.187 98 M CA -0.834 54.422 55.300 -0.075 0.000 1.022 98 M CB 1.349 33.974 32.600 0.040 0.000 1.629 98 M HN 0.012 nan 8.290 nan 0.000 0.461 99 V N 2.027 121.828 119.914 -0.190 0.000 2.448 99 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 99 V C -0.440 175.669 176.094 0.025 0.000 1.025 99 V CA -0.426 61.798 62.300 -0.126 0.000 0.859 99 V CB 1.778 33.440 31.823 -0.268 0.000 0.988 99 V HN 1.023 nan 8.190 nan 0.000 0.431 100 T N 3.990 118.604 114.554 0.100 0.000 2.840 100 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 100 T C -0.503 174.284 174.700 0.144 0.000 0.991 100 T CA -0.437 61.762 62.100 0.166 0.000 0.964 100 T CB 1.651 70.636 68.868 0.195 0.000 0.954 100 T HN 0.318 nan 8.240 nan 0.000 0.438 101 V N 5.132 125.140 119.914 0.157 0.000 2.304 101 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 101 V C 0.511 176.674 176.094 0.116 0.000 1.018 101 V CA -0.989 61.383 62.300 0.121 0.000 0.814 101 V CB 0.385 32.276 31.823 0.114 0.000 1.021 101 V HN 0.816 nan 8.190 nan 0.000 0.440 102 R N 2.256 122.817 120.500 0.102 0.000 2.553 102 R HA 0.562 4.902 4.340 -0.000 0.000 0.263 102 R C -0.362 175.976 176.300 0.063 0.000 1.066 102 R CA -0.692 55.464 56.100 0.092 0.000 1.135 102 R CB 0.446 30.817 30.300 0.118 0.000 1.148 102 R HN 0.464 nan 8.270 nan 0.000 0.558 103 D N 0.002 120.433 120.400 0.051 0.000 2.708 103 D HA -0.167 4.473 4.640 -0.000 0.000 0.236 103 D C -0.509 175.803 176.300 0.020 0.000 1.146 103 D CA 1.022 55.037 54.000 0.025 0.000 0.662 103 D CB -1.135 39.669 40.800 0.008 0.000 1.059 103 D HN 0.487 nan 8.370 nan 0.000 0.428 104 I N 0.802 121.391 120.570 0.032 0.000 2.471 104 I HA -0.027 4.143 4.170 -0.000 0.000 0.286 104 I C 1.202 177.330 176.117 0.019 0.000 1.079 104 I CA 0.213 61.531 61.300 0.029 0.000 1.398 104 I CB 0.696 38.721 38.000 0.042 0.000 1.403 104 I HN -0.205 nan 8.210 nan 0.000 0.530 105 T N 8.109 122.668 114.554 0.009 0.000 2.793 105 T HA 0.200 4.550 4.350 -0.000 0.000 0.289 105 T C -0.243 174.461 174.700 0.007 0.000 0.956 105 T CA 0.123 62.224 62.100 0.003 0.000 1.177 105 T CB 0.000 68.865 68.868 -0.005 0.000 0.897 105 T HN 0.324 nan 8.240 nan 0.000 0.533 106 L N 5.222 126.450 121.223 0.009 0.000 2.343 106 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 106 L C -0.029 176.842 176.870 0.001 0.000 0.996 106 L CA -0.521 54.326 54.840 0.011 0.000 0.831 106 L CB 1.372 43.444 42.059 0.022 0.000 1.232 106 L HN 0.679 nan 8.230 nan 0.000 0.413 107 T N 0.668 115.217 114.554 -0.008 0.000 2.842 107 T HA 0.566 4.916 4.350 -0.000 0.000 0.308 107 T C -0.310 174.378 174.700 -0.020 0.000 1.041 107 T CA -0.523 61.567 62.100 -0.018 0.000 0.964 107 T CB 1.471 70.320 68.868 -0.031 0.000 0.972 107 T HN 0.482 nan 8.240 nan 0.000 0.460 108 S N 1.997 117.686 115.700 -0.017 0.000 2.823 108 S HA 0.877 5.347 4.470 -0.000 0.000 0.316 108 S C -0.865 173.738 174.600 0.005 0.000 1.116 108 S CA -0.570 57.626 58.200 -0.007 0.000 0.911 108 S CB 1.739 64.933 63.200 -0.009 0.000 1.276 108 S HN 0.827 nan 8.310 nan 0.000 0.565 109 T N 1.371 115.949 114.554 0.040 0.000 2.991 109 T HA 0.347 4.697 4.350 -0.000 0.000 0.303 109 T C -0.385 174.374 174.700 0.099 0.000 1.015 109 T CA -0.571 61.575 62.100 0.078 0.000 1.007 109 T CB 0.179 69.127 68.868 0.133 0.000 1.034 109 T HN 0.945 nan 8.240 nan 0.000 0.446 110 C N 3.036 122.430 119.300 0.156 0.000 2.632 110 C HA 0.367 4.827 4.460 -0.000 0.000 0.415 110 C C 1.900 177.055 174.990 0.276 0.000 1.332 110 C CA -0.410 58.753 59.018 0.242 0.000 1.874 110 C CB -0.555 27.388 27.740 0.338 0.000 2.596 110 C HN 1.105 nan 8.230 nan 0.000 0.590 111 E N 1.166 121.490 120.200 0.208 0.000 2.347 111 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 111 E C 1.003 177.673 176.600 0.117 0.000 1.008 111 E CA 1.364 57.850 56.400 0.144 0.000 0.852 111 E CB -0.341 29.331 29.700 -0.047 0.000 0.783 111 E HN 0.954 nan 8.360 nan 0.000 0.505 112 H N -0.146 119.034 119.070 0.184 0.000 2.470 112 H HA 0.187 4.743 4.556 -0.000 0.000 0.289 112 H C 0.962 176.358 175.328 0.114 0.000 1.033 112 H CA 1.454 57.574 56.048 0.119 0.000 1.331 112 H CB 0.605 30.423 29.762 0.092 0.000 1.414 112 H HN 0.085 nan 8.280 nan 0.000 0.545 113 S N -0.956 114.928 115.700 0.306 0.000 2.820 113 S HA 0.127 4.597 4.470 -0.000 0.000 0.265 113 S C -0.602 174.212 174.600 0.358 0.000 1.043 113 S CA -0.385 57.955 58.200 0.233 0.000 1.245 113 S CB 0.528 63.848 63.200 0.200 0.000 1.187 113 S HN 0.265 nan 8.310 nan 0.000 0.673 114 F N 1.177 121.219 119.950 0.153 0.000 3.074 114 F HA -0.166 4.361 4.527 -0.000 0.000 0.287 114 F C -0.146 175.765 175.800 0.184 0.000 0.932 114 F CA -0.019 58.105 58.000 0.207 0.000 0.995 114 F CB -2.107 37.037 39.000 0.240 0.000 0.966 114 F HN 0.044 nan 8.300 nan 0.000 0.721 115 V N -0.318 119.782 119.914 0.310 0.000 2.628 115 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 115 V C 0.823 177.018 176.094 0.169 0.000 1.045 115 V CA -1.022 61.407 62.300 0.215 0.000 0.905 115 V CB 2.102 34.056 31.823 0.219 0.000 0.997 115 V HN 0.220 nan 8.190 nan 0.000 0.436 116 T N 5.829 120.453 114.554 0.116 0.000 2.867 116 T HA 0.122 4.472 4.350 -0.000 0.000 0.290 116 T C -0.124 174.675 174.700 0.165 0.000 1.025 116 T CA 0.962 63.114 62.100 0.087 0.000 1.146 116 T CB -0.337 68.512 68.868 -0.031 0.000 1.024 116 T HN 0.379 nan 8.240 nan 0.000 0.519 117 I N 3.009 123.611 120.570 0.053 0.000 2.410 117 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 117 I C -0.262 175.861 176.117 0.011 0.000 1.009 117 I CA -0.831 60.430 61.300 -0.064 0.000 1.111 117 I CB 1.823 39.661 38.000 -0.270 0.000 1.262 117 I HN 0.514 nan 8.210 nan 0.000 0.443 118 D N 5.279 125.727 120.400 0.079 0.000 2.329 118 D HA 0.652 5.292 4.640 -0.000 0.000 0.232 118 D C -0.190 176.128 176.300 0.030 0.000 1.088 118 D CA -0.038 54.015 54.000 0.090 0.000 0.835 118 D CB 1.428 42.356 40.800 0.213 0.000 1.078 118 D HN 0.679 nan 8.370 nan 0.000 0.495 119 G N 2.076 110.885 108.800 0.015 0.000 2.725 119 G HA2 0.617 4.577 3.960 -0.000 0.000 0.288 119 G HA3 0.617 4.577 3.960 -0.000 0.000 0.288 119 G C -1.297 173.612 174.900 0.016 0.000 1.399 119 G CA -0.825 44.283 45.100 0.012 0.000 0.859 119 G HN 0.317 nan 8.290 nan 0.000 0.479 120 K N -0.601 119.811 120.400 0.019 0.000 2.443 120 K HA 0.749 5.069 4.320 -0.000 0.000 0.252 120 K C -0.537 176.082 176.600 0.031 0.000 0.933 120 K CA -0.260 56.039 56.287 0.019 0.000 0.792 120 K CB 2.131 34.636 32.500 0.009 0.000 1.185 120 K HN 0.830 nan 8.250 nan 0.000 0.425 121 A N 1.754 124.598 122.820 0.041 0.000 2.350 121 A HA 0.754 5.074 4.320 -0.000 0.000 0.324 121 A C -0.914 176.715 177.584 0.075 0.000 1.118 121 A CA -0.563 51.510 52.037 0.060 0.000 0.783 121 A CB 1.169 20.209 19.000 0.066 0.000 1.236 121 A HN 0.559 nan 8.150 nan 0.000 0.457 122 T N 1.646 116.264 114.554 0.106 0.000 2.815 122 T HA 0.527 4.877 4.350 -0.000 0.000 0.289 122 T C -0.874 173.978 174.700 0.254 0.000 1.000 122 T CA -0.275 61.916 62.100 0.151 0.000 0.958 122 T CB 1.082 69.993 68.868 0.073 0.000 0.944 122 T HN 0.455 nan 8.240 nan 0.000 0.442 123 V N 2.807 122.843 119.914 0.203 0.000 2.444 123 V HA 0.854 4.974 4.120 -0.000 0.000 0.294 123 V C -0.174 176.013 176.094 0.154 0.000 1.022 123 V CA -0.701 61.677 62.300 0.130 0.000 0.850 123 V CB 1.442 33.313 31.823 0.080 0.000 0.992 123 V HN 1.074 nan 8.190 nan 0.000 0.426 124 A N 5.199 128.006 122.820 -0.021 0.000 2.414 124 A HA 1.009 5.329 4.320 -0.000 0.000 0.306 124 A C -1.354 176.186 177.584 -0.073 0.000 1.054 124 A CA -0.548 51.491 52.037 0.003 0.000 0.724 124 A CB 1.752 20.784 19.000 0.053 0.000 1.267 124 A HN 1.317 nan 8.150 nan 0.000 0.418 125 Y N -0.721 119.598 120.300 0.032 0.000 2.609 125 Y HA 0.771 5.321 4.550 -0.000 0.000 0.336 125 Y C -1.585 174.458 175.900 0.240 0.000 1.129 125 Y CA -1.709 56.478 58.100 0.145 0.000 1.040 125 Y CB 0.951 39.441 38.460 0.050 0.000 1.310 125 Y HN 0.484 nan 8.280 nan 0.000 0.460 126 I N 3.890 124.585 120.570 0.208 0.000 2.354 126 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 126 I C -2.508 173.654 176.117 0.075 0.000 1.007 126 I CA -2.179 59.129 61.300 0.014 0.000 1.167 126 I CB 1.692 39.704 38.000 0.021 0.000 1.320 126 I HN 0.393 nan 8.210 nan 0.000 0.458 127 P HA 0.025 nan 4.420 nan 0.000 0.264 127 P C -0.005 177.356 177.300 0.103 0.000 1.193 127 P CA 0.165 63.345 63.100 0.134 0.000 0.763 127 P CB 1.084 32.811 31.700 0.044 0.000 0.810 128 K N 2.459 122.935 120.400 0.128 0.000 2.467 128 K HA 0.060 4.380 4.320 -0.000 0.000 0.231 128 K C 0.444 177.082 176.600 0.064 0.000 1.065 128 K CA 0.408 56.742 56.287 0.079 0.000 1.004 128 K CB 0.110 32.657 32.500 0.077 0.000 1.309 128 K HN 0.284 nan 8.250 nan 0.000 0.462 129 D N 0.441 120.879 120.400 0.064 0.000 2.398 129 D HA 0.076 4.716 4.640 -0.000 0.000 0.210 129 D C -0.436 175.899 176.300 0.058 0.000 1.094 129 D CA 0.198 54.228 54.000 0.050 0.000 0.839 129 D CB 1.070 41.892 40.800 0.037 0.000 0.963 129 D HN 0.197 nan 8.370 nan 0.000 0.506 130 S N -0.366 115.383 115.700 0.082 0.000 2.536 130 S HA 0.548 5.018 4.470 -0.000 0.000 0.271 130 S C -0.730 173.959 174.600 0.148 0.000 1.134 130 S CA -0.820 57.433 58.200 0.087 0.000 0.897 130 S CB 2.561 65.797 63.200 0.060 0.000 1.094 130 S HN -0.177 nan 8.310 nan 0.000 0.473 131 V N 3.382 123.381 119.914 0.142 0.000 2.357 131 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 131 V C 0.067 176.249 176.094 0.146 0.000 1.018 131 V CA -0.700 61.729 62.300 0.215 0.000 0.841 131 V CB 1.192 33.108 31.823 0.154 0.000 0.991 131 V HN 0.966 nan 8.190 nan 0.000 0.437 132 I N 3.607 124.254 120.570 0.128 0.000 2.638 132 I HA 0.542 4.712 4.170 -0.000 0.000 0.286 132 I C 1.162 177.317 176.117 0.064 0.000 1.088 132 I CA 0.160 61.474 61.300 0.022 0.000 1.397 132 I CB 1.030 38.954 38.000 -0.127 0.000 1.414 132 I HN 0.729 nan 8.210 nan 0.000 0.566 133 G N 6.493 115.312 108.800 0.031 0.000 2.340 133 G HA2 0.146 4.106 3.960 -0.000 0.000 0.245 133 G HA3 0.146 4.106 3.960 -0.000 0.000 0.245 133 G C 0.803 175.723 174.900 0.034 0.000 1.294 133 G CA -0.410 44.710 45.100 0.033 0.000 0.896 133 G HN 0.816 nan 8.290 nan 0.000 0.522 134 L N 2.316 123.570 121.223 0.052 0.000 1.997 134 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 134 L C 3.211 180.099 176.870 0.030 0.000 1.074 134 L CA 2.136 57.010 54.840 0.057 0.000 0.763 134 L CB -0.419 41.675 42.059 0.058 0.000 0.890 134 L HN 0.724 nan 8.230 nan 0.000 0.434 135 S N -1.024 114.683 115.700 0.012 0.000 2.474 135 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 135 S C 1.832 176.417 174.600 -0.026 0.000 0.997 135 S CA 0.498 58.695 58.200 -0.005 0.000 0.949 135 S CB -0.169 63.025 63.200 -0.010 0.000 0.766 135 S HN 0.288 nan 8.310 nan 0.000 0.517 136 K N 1.384 121.764 120.400 -0.033 0.000 2.217 136 K HA 0.218 4.538 4.320 -0.000 0.000 0.202 136 K C 1.880 178.438 176.600 -0.070 0.000 1.051 136 K CA 0.675 56.920 56.287 -0.071 0.000 0.952 136 K CB -0.590 31.869 32.500 -0.068 0.000 0.736 136 K HN 0.504 nan 8.250 nan 0.000 0.453 137 I N 1.560 122.111 120.570 -0.032 0.000 2.252 137 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 137 I C 1.854 177.973 176.117 0.002 0.000 1.102 137 I CA 1.035 62.328 61.300 -0.013 0.000 1.385 137 I CB -0.308 37.704 38.000 0.019 0.000 1.064 137 I HN 0.256 nan 8.210 nan 0.000 0.414 138 N N 0.890 119.590 118.700 0.001 0.000 2.142 138 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 138 N C 1.906 177.408 175.510 -0.014 0.000 1.023 138 N CA 0.997 54.049 53.050 0.004 0.000 0.852 138 N CB -0.149 38.339 38.487 0.001 0.000 0.998 138 N HN 0.384 nan 8.380 nan 0.000 0.424 139 R N 0.763 121.234 120.500 -0.050 0.000 2.115 139 R HA 0.039 4.379 4.340 -0.000 0.000 0.230 139 R C 2.148 178.377 176.300 -0.119 0.000 1.111 139 R CA 0.731 56.776 56.100 -0.091 0.000 0.976 139 R CB -0.172 30.047 30.300 -0.135 0.000 0.870 139 R HN 0.258 nan 8.270 nan 0.000 0.445 140 I N 0.013 120.516 120.570 -0.112 0.000 2.353 140 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 140 I C 2.148 178.361 176.117 0.160 0.000 1.119 140 I CA 0.802 62.064 61.300 -0.062 0.000 1.417 140 I CB -0.059 37.952 38.000 0.018 0.000 1.078 140 I HN -0.062 nan 8.210 nan 0.000 0.421 141 V N 0.329 120.318 119.914 0.125 0.000 2.295 141 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 141 V C 2.477 178.640 176.094 0.116 0.000 1.049 141 V CA 1.668 64.059 62.300 0.151 0.000 1.024 141 V CB -0.625 31.251 31.823 0.088 0.000 0.648 141 V HN 0.438 nan 8.190 nan 0.000 0.447 142 Q N -1.153 118.675 119.800 0.046 0.000 2.167 142 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 142 Q C 2.094 178.071 176.000 -0.039 0.000 0.970 142 Q CA 1.590 57.395 55.803 0.004 0.000 0.855 142 Q CB -0.431 28.298 28.738 -0.015 0.000 0.911 142 Q HN 0.689 nan 8.270 nan 0.000 0.438 143 F N 0.522 120.347 119.950 -0.209 0.000 2.069 143 F HA -0.228 4.299 4.527 0.000 0.000 0.298 143 F C 1.671 177.262 175.800 -0.348 0.000 1.113 143 F CA 1.344 59.123 58.000 -0.367 0.000 1.214 143 F CB -0.335 38.279 39.000 -0.643 0.000 0.978 143 F HN -0.057 nan 8.300 nan 0.000 0.474 144 F N 0.267 120.167 119.950 -0.083 0.000 2.456 144 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 144 F C 2.427 178.147 175.800 -0.133 0.000 1.104 144 F CA 0.760 58.680 58.000 -0.134 0.000 1.435 144 F CB -1.328 37.710 39.000 0.063 0.000 1.078 144 F HN 0.088 nan 8.300 nan 0.000 0.546 145 A N -0.829 122.019 122.820 0.047 0.000 1.929 145 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 145 A C 1.528 179.095 177.584 -0.029 0.000 1.176 145 A CA 0.639 52.688 52.037 0.021 0.000 0.628 145 A CB -0.434 18.579 19.000 0.021 0.000 0.816 145 A HN 0.141 nan 8.150 nan 0.000 0.444 146 Q N 1.113 120.855 119.800 -0.097 0.000 3.151 146 Q HA 0.228 4.568 4.340 -0.000 0.000 0.277 146 Q C -0.564 175.404 176.000 -0.053 0.000 1.343 146 Q CA 0.545 56.301 55.803 -0.078 0.000 0.925 146 Q CB -0.480 28.181 28.738 -0.129 0.000 1.771 146 Q HN 0.548 nan 8.270 nan 0.000 0.514 147 R N 0.157 120.659 120.500 0.004 0.000 2.734 147 R HA 0.409 4.749 4.340 -0.000 0.000 0.271 147 R C -2.868 173.346 176.300 -0.143 0.000 1.021 147 R CA -2.088 53.953 56.100 -0.098 0.000 0.893 147 R CB 1.515 31.725 30.300 -0.150 0.000 1.244 147 R HN -0.038 nan 8.270 nan 0.000 0.464 148 P HA 0.088 nan 4.420 nan 0.000 0.274 148 P C -0.894 176.322 177.300 -0.141 0.000 1.291 148 P CA 0.016 62.883 63.100 -0.388 0.000 0.815 148 P CB 0.738 32.067 31.700 -0.619 0.000 0.897 149 Q N 1.554 121.339 119.800 -0.024 0.000 2.240 149 Q HA 0.566 4.906 4.340 -0.000 0.000 0.260 149 Q C -0.638 175.428 176.000 0.110 0.000 1.018 149 Q CA -0.908 54.914 55.803 0.032 0.000 0.898 149 Q CB 2.291 31.055 28.738 0.043 0.000 1.301 149 Q HN 0.087 nan 8.270 nan 0.000 0.469 150 V N 1.789 121.772 119.914 0.116 0.000 2.443 150 V HA 0.110 4.230 4.120 -0.000 0.000 0.293 150 V C 1.142 177.319 176.094 0.137 0.000 1.021 150 V CA -0.368 62.036 62.300 0.174 0.000 0.848 150 V CB 1.501 33.412 31.823 0.147 0.000 0.998 150 V HN 0.794 nan 8.190 nan 0.000 0.424 151 Q N 2.402 122.312 119.800 0.182 0.000 2.173 151 Q HA -0.263 4.077 4.340 -0.000 0.000 0.208 151 Q C 1.558 177.611 176.000 0.089 0.000 0.989 151 Q CA 2.445 58.338 55.803 0.149 0.000 0.872 151 Q CB 0.311 29.189 28.738 0.232 0.000 0.909 151 Q HN 0.878 nan 8.270 nan 0.000 0.420 152 E N -0.291 119.952 120.200 0.072 0.000 2.106 152 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 152 E C 1.847 178.463 176.600 0.027 0.000 0.984 152 E CA 0.993 57.419 56.400 0.043 0.000 0.806 152 E CB -0.111 29.609 29.700 0.034 0.000 0.750 152 E HN 0.215 nan 8.360 nan 0.000 0.458 153 R N 0.384 120.902 120.500 0.029 0.000 2.075 153 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 153 R C 2.191 178.479 176.300 -0.021 0.000 1.114 153 R CA 0.764 56.867 56.100 0.004 0.000 0.972 153 R CB -0.284 30.025 30.300 0.014 0.000 0.869 153 R HN 0.221 nan 8.270 nan 0.000 0.437 154 L N 1.320 122.547 121.223 0.007 0.000 2.079 154 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 154 L C 1.766 178.624 176.870 -0.020 0.000 1.081 154 L CA 2.135 56.978 54.840 0.004 0.000 0.752 154 L CB -0.776 41.315 42.059 0.052 0.000 0.896 154 L HN 0.171 nan 8.230 nan 0.000 0.433 155 T N -1.079 113.474 114.554 -0.002 0.000 2.777 155 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 155 T C 1.825 176.499 174.700 -0.043 0.000 1.040 155 T CA 1.272 63.370 62.100 -0.003 0.000 1.141 155 T CB -0.204 68.676 68.868 0.020 0.000 0.868 155 T HN 0.392 nan 8.240 nan 0.000 0.444 156 Q N 1.073 120.842 119.800 -0.053 0.000 2.119 156 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 156 Q C 2.474 178.394 176.000 -0.133 0.000 0.972 156 Q CA 1.210 56.970 55.803 -0.072 0.000 0.847 156 Q CB -0.275 28.433 28.738 -0.051 0.000 0.903 156 Q HN 0.655 nan 8.270 nan 0.000 0.433 157 Q N 0.054 119.727 119.800 -0.212 0.000 2.084 157 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 157 Q C 2.151 177.839 176.000 -0.521 0.000 0.978 157 Q CA 1.048 56.579 55.803 -0.453 0.000 0.844 157 Q CB -0.081 28.246 28.738 -0.685 0.000 0.898 157 Q HN 0.389 nan 8.270 nan 0.000 0.426 158 I N 0.124 120.514 120.570 -0.299 0.000 2.353 158 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 158 I C 2.225 178.310 176.117 -0.053 0.000 1.119 158 I CA 0.391 61.641 61.300 -0.085 0.000 1.417 158 I CB -0.158 37.861 38.000 0.031 0.000 1.078 158 I HN 0.191 nan 8.210 nan 0.000 0.421 159 L N 1.014 122.190 121.223 -0.079 0.000 1.994 159 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 159 L C 2.347 179.184 176.870 -0.055 0.000 1.071 159 L CA 1.984 56.781 54.840 -0.071 0.000 0.745 159 L CB -0.415 41.599 42.059 -0.074 0.000 0.892 159 L HN 0.067 nan 8.230 nan 0.000 0.431 160 I N 0.056 120.589 120.570 -0.062 0.000 2.394 160 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 160 I C 2.668 178.782 176.117 -0.004 0.000 1.136 160 I CA 1.314 62.591 61.300 -0.038 0.000 1.425 160 I CB -1.906 36.064 38.000 -0.050 0.000 1.079 160 I HN 0.391 nan 8.210 nan 0.000 0.425 161 A N 1.194 124.020 122.820 0.010 0.000 1.877 161 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 161 A C 2.373 180.022 177.584 0.108 0.000 1.186 161 A CA 1.337 53.457 52.037 0.138 0.000 0.620 161 A CB -0.827 18.360 19.000 0.312 0.000 0.822 161 A HN 0.393 nan 8.150 nan 0.000 0.443 162 L N -0.955 120.295 121.223 0.045 0.000 2.217 162 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 162 L C 2.807 179.652 176.870 -0.041 0.000 1.107 162 L CA 1.028 55.854 54.840 -0.024 0.000 0.783 162 L CB -0.433 41.579 42.059 -0.079 0.000 0.919 162 L HN 0.476 nan 8.230 nan 0.000 0.442 163 Q N -0.706 119.083 119.800 -0.019 0.000 2.119 163 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 163 Q C 2.175 178.177 176.000 0.004 0.000 0.972 163 Q CA 1.884 57.683 55.803 -0.006 0.000 0.847 163 Q CB -0.100 28.636 28.738 -0.003 0.000 0.903 163 Q HN 0.462 nan 8.270 nan 0.000 0.433 164 T N 1.337 115.897 114.554 0.011 0.000 2.737 164 T HA -0.075 4.275 4.350 -0.000 0.000 0.265 164 T C 1.860 176.570 174.700 0.017 0.000 1.038 164 T CA 0.886 62.995 62.100 0.015 0.000 1.144 164 T CB -0.141 68.741 68.868 0.023 0.000 0.866 164 T HN 0.153 nan 8.240 nan 0.000 0.434 165 L N 0.169 121.407 121.223 0.025 0.000 2.156 165 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 165 L C 2.141 179.011 176.870 -0.001 0.000 1.095 165 L CA 0.916 55.769 54.840 0.022 0.000 0.770 165 L CB -0.387 41.697 42.059 0.041 0.000 0.914 165 L HN 0.212 nan 8.230 nan 0.000 0.439 166 L N -0.920 120.290 121.223 -0.021 0.000 2.477 166 L HA 0.219 4.559 4.340 -0.000 0.000 0.220 166 L C 1.525 178.411 176.870 0.027 0.000 1.106 166 L CA 0.535 55.367 54.840 -0.013 0.000 0.851 166 L CB -0.196 41.824 42.059 -0.064 0.000 0.994 166 L HN 0.403 nan 8.230 nan 0.000 0.462 167 G N 0.706 109.518 108.800 0.021 0.000 2.153 167 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 167 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 167 G C 0.186 175.109 174.900 0.037 0.000 0.994 167 G CA 0.515 45.631 45.100 0.027 0.000 0.698 167 G HN 0.340 nan 8.290 nan 0.000 0.521 168 T N -1.082 113.501 114.554 0.049 0.000 2.916 168 T HA 0.574 4.924 4.350 -0.000 0.000 0.292 168 T C 0.761 175.498 174.700 0.060 0.000 1.055 168 T CA -0.650 61.489 62.100 0.065 0.000 1.009 168 T CB 1.727 70.660 68.868 0.108 0.000 1.118 168 T HN -0.020 nan 8.240 nan 0.000 0.497 169 N N 0.918 119.656 118.700 0.063 0.000 2.392 169 N HA -0.008 4.732 4.740 -0.000 0.000 0.177 169 N C -0.119 175.454 175.510 0.106 0.000 1.066 169 N CA 0.180 53.266 53.050 0.060 0.000 0.895 169 N CB 0.102 38.616 38.487 0.045 0.000 0.988 169 N HN 0.444 nan 8.380 nan 0.000 0.457 170 N N 1.606 120.397 118.700 0.152 0.000 3.027 170 N HA 0.072 4.812 4.740 -0.000 0.000 0.309 170 N C -0.657 175.088 175.510 0.391 0.000 1.222 170 N CA 0.265 53.489 53.050 0.291 0.000 1.187 170 N CB 0.326 38.932 38.487 0.198 0.000 1.458 170 N HN -0.075 nan 8.380 nan 0.000 0.535 171 V N -0.363 119.654 119.914 0.172 0.000 2.925 171 V HA 0.837 4.957 4.120 -0.000 0.000 0.311 171 V C -0.471 175.316 176.094 -0.512 0.000 1.104 171 V CA -1.200 61.025 62.300 -0.125 0.000 0.954 171 V CB 2.133 33.912 31.823 -0.073 0.000 1.022 171 V HN 0.370 nan 8.190 nan 0.000 0.427 172 A N 2.870 125.116 122.820 -0.957 0.000 2.381 172 A HA 0.890 5.210 4.320 -0.000 0.000 0.299 172 A C -1.328 175.782 177.584 -0.791 0.000 1.049 172 A CA -0.517 50.822 52.037 -1.163 0.000 0.715 172 A CB 1.815 19.407 19.000 -2.347 0.000 1.222 172 A HN 0.716 nan 8.150 nan 0.000 0.428 173 V N 1.345 121.045 119.914 -0.356 0.000 2.604 173 V HA 0.807 4.927 4.120 -0.000 0.000 0.305 173 V C 0.072 176.243 176.094 0.129 0.000 1.043 173 V CA -0.429 61.836 62.300 -0.058 0.000 0.888 173 V CB 1.937 33.735 31.823 -0.042 0.000 0.995 173 V HN 0.948 nan 8.190 nan 0.000 0.429 174 S N 4.982 120.831 115.700 0.249 0.000 2.677 174 S HA 0.728 5.198 4.470 -0.000 0.000 0.283 174 S C -1.143 173.525 174.600 0.114 0.000 1.159 174 S CA -0.445 57.878 58.200 0.205 0.000 1.001 174 S CB 0.805 64.139 63.200 0.223 0.000 1.032 174 S HN 0.547 nan 8.310 nan 0.000 0.487 175 I N 3.610 124.229 120.570 0.081 0.000 2.389 175 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 175 I C -0.812 175.336 176.117 0.052 0.000 0.999 175 I CA -0.676 60.662 61.300 0.063 0.000 1.129 175 I CB 1.842 39.880 38.000 0.064 0.000 1.288 175 I HN 0.516 nan 8.210 nan 0.000 0.444 176 D N 5.698 126.120 120.400 0.038 0.000 2.233 176 D HA 0.752 5.392 4.640 -0.000 0.000 0.240 176 D C -0.911 175.412 176.300 0.037 0.000 1.074 176 D CA -0.039 53.979 54.000 0.031 0.000 0.838 176 D CB 1.580 42.387 40.800 0.013 0.000 1.124 176 D HN 0.670 nan 8.370 nan 0.000 0.475 177 A N 2.523 125.376 122.820 0.054 0.000 2.587 177 A HA 0.655 4.975 4.320 -0.000 0.000 0.293 177 A C -1.571 176.059 177.584 0.077 0.000 1.087 177 A CA -0.666 51.401 52.037 0.051 0.000 0.692 177 A CB 1.637 20.655 19.000 0.030 0.000 1.291 177 A HN 0.339 nan 8.150 nan 0.000 0.407 178 V N 2.599 122.523 119.914 0.017 0.000 2.448 178 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 178 V C -0.641 175.410 176.094 -0.072 0.000 1.025 178 V CA -0.438 61.837 62.300 -0.042 0.000 0.859 178 V CB 1.380 33.100 31.823 -0.172 0.000 0.988 178 V HN 0.875 nan 8.190 nan 0.000 0.431 179 H N 4.874 123.860 119.070 -0.139 0.000 2.519 179 H HA 0.232 4.788 4.556 -0.000 0.000 0.316 179 H C -0.312 174.937 175.328 -0.131 0.000 1.065 179 H CA -0.215 55.803 56.048 -0.051 0.000 1.264 179 H CB 1.505 31.262 29.762 -0.009 0.000 1.413 179 H HN 0.661 nan 8.280 nan 0.000 0.465 180 Y N 1.031 121.399 120.300 0.112 0.000 2.616 180 Y HA -0.151 4.399 4.550 -0.000 0.000 0.296 180 Y C 2.499 178.453 175.900 0.089 0.000 1.154 180 Y CA 0.474 58.623 58.100 0.082 0.000 1.325 180 Y CB -0.033 38.459 38.460 0.053 0.000 1.007 180 Y HN 0.662 nan 8.280 nan 0.000 0.542 181 C N -3.741 115.682 119.300 0.205 0.000 2.594 181 C HA 0.153 4.613 4.460 -0.000 0.000 0.265 181 C C 1.993 177.031 174.990 0.081 0.000 1.351 181 C CA -0.094 59.013 59.018 0.150 0.000 1.744 181 C CB -1.205 26.633 27.740 0.163 0.000 1.890 181 C HN 0.243 nan 8.230 nan 0.000 0.551 182 V N 1.084 121.030 119.914 0.053 0.000 2.581 182 V HA 0.001 4.121 4.120 -0.000 0.000 0.240 182 V C 2.794 178.876 176.094 -0.020 0.000 1.054 182 V CA 1.855 64.152 62.300 -0.005 0.000 1.076 182 V CB -0.576 31.223 31.823 -0.040 0.000 0.748 182 V HN 0.537 nan 8.190 nan 0.000 0.474 183 K N 1.177 121.541 120.400 -0.060 0.000 1.991 183 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 183 K C 1.675 178.287 176.600 0.020 0.000 1.045 183 K CA 1.582 57.819 56.287 -0.082 0.000 0.937 183 K CB -0.273 32.052 32.500 -0.292 0.000 0.720 183 K HN 0.379 nan 8.250 nan 0.000 0.438 184 A N 1.089 123.975 122.820 0.111 0.000 2.462 184 A HA 0.193 4.513 4.320 -0.000 0.000 0.261 184 A C 0.218 177.867 177.584 0.109 0.000 1.323 184 A CA -0.321 51.808 52.037 0.155 0.000 0.913 184 A CB -0.109 19.058 19.000 0.278 0.000 1.028 184 A HN 0.300 nan 8.150 nan 0.000 0.511 185 R N -2.935 117.612 120.500 0.079 0.000 2.728 185 R HA 0.439 4.779 4.340 -0.000 0.000 0.274 185 R C 0.759 177.083 176.300 0.041 0.000 1.032 185 R CA 0.210 56.348 56.100 0.063 0.000 0.866 185 R CB 0.151 30.499 30.300 0.080 0.000 1.263 185 R HN 0.947 nan 8.270 nan 0.000 0.475 186 G N 2.231 111.050 108.800 0.033 0.000 2.677 186 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.321 186 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.321 186 G C 0.583 175.490 174.900 0.010 0.000 1.181 186 G CA 0.779 45.891 45.100 0.019 0.000 0.965 186 G HN 0.562 nan 8.290 nan 0.000 0.548 187 I N 3.239 123.810 120.570 0.002 0.000 3.111 187 I HA 0.207 4.377 4.170 -0.000 0.000 0.272 187 I C 1.503 177.619 176.117 -0.002 0.000 1.268 187 I CA 0.865 62.162 61.300 -0.004 0.000 1.467 187 I CB -0.561 37.430 38.000 -0.015 0.000 1.087 187 I HN 0.464 nan 8.210 nan 0.000 0.467 188 R N 1.480 121.983 120.500 0.005 0.000 3.158 188 R HA -0.226 4.114 4.340 -0.000 0.000 0.244 188 R C -0.244 176.054 176.300 -0.003 0.000 0.900 188 R CA 0.711 56.816 56.100 0.008 0.000 0.618 188 R CB -2.196 28.114 30.300 0.017 0.000 1.061 188 R HN 0.414 nan 8.270 nan 0.000 0.471 189 D N 0.191 120.581 120.400 -0.016 0.000 2.411 189 D HA 0.278 4.918 4.640 -0.000 0.000 0.225 189 D C 1.005 177.284 176.300 -0.035 0.000 1.156 189 D CA 0.359 54.344 54.000 -0.024 0.000 0.874 189 D CB 0.960 41.741 40.800 -0.032 0.000 1.034 189 D HN 0.396 nan 8.370 nan 0.000 0.502 190 A N 2.789 125.596 122.820 -0.022 0.000 2.119 190 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 190 A C 1.824 179.391 177.584 -0.028 0.000 1.153 190 A CA 1.553 53.578 52.037 -0.021 0.000 0.692 190 A CB -0.088 18.913 19.000 0.000 0.000 0.799 190 A HN 0.600 nan 8.150 nan 0.000 0.458 191 T N -2.881 111.657 114.554 -0.026 0.000 3.000 191 T HA 0.157 4.507 4.350 -0.000 0.000 0.248 191 T C 1.084 175.767 174.700 -0.028 0.000 1.034 191 T CA 0.576 62.663 62.100 -0.022 0.000 1.060 191 T CB -0.670 68.190 68.868 -0.014 0.000 0.983 191 T HN 0.540 nan 8.240 nan 0.000 0.482 192 S N 1.471 117.149 115.700 -0.036 0.000 2.562 192 S HA 0.663 5.133 4.470 -0.000 0.000 0.281 192 S C -0.092 174.486 174.600 -0.037 0.000 1.333 192 S CA -0.412 57.767 58.200 -0.035 0.000 1.052 192 S CB 0.763 63.940 63.200 -0.038 0.000 0.884 192 S HN 0.901 nan 8.310 nan 0.000 0.506 193 A N 2.491 125.298 122.820 -0.022 0.000 2.475 193 A HA 0.736 5.056 4.320 -0.000 0.000 0.301 193 A C -0.281 177.305 177.584 0.003 0.000 1.059 193 A CA -0.879 51.156 52.037 -0.005 0.000 0.710 193 A CB 1.651 20.651 19.000 -0.000 0.000 1.288 193 A HN 0.812 nan 8.150 nan 0.000 0.408 194 T N 1.875 116.448 114.554 0.031 0.000 2.797 194 T HA 0.619 4.969 4.350 -0.000 0.000 0.279 194 T C -0.421 174.304 174.700 0.041 0.000 0.991 194 T CA -0.097 62.018 62.100 0.025 0.000 0.979 194 T CB 1.261 70.137 68.868 0.014 0.000 0.943 194 T HN 0.582 nan 8.240 nan 0.000 0.444 195 T N 3.142 117.710 114.554 0.024 0.000 2.786 195 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 195 T C -0.002 174.719 174.700 0.034 0.000 0.992 195 T CA -0.831 61.285 62.100 0.027 0.000 0.954 195 T CB 0.899 69.772 68.868 0.008 0.000 0.934 195 T HN 0.689 nan 8.240 nan 0.000 0.440 196 T N 0.061 114.645 114.554 0.050 0.000 2.809 196 T HA 0.616 4.966 4.350 -0.000 0.000 0.296 196 T C 0.086 174.826 174.700 0.067 0.000 1.015 196 T CA -0.941 61.190 62.100 0.052 0.000 0.954 196 T CB 0.833 69.734 68.868 0.055 0.000 0.950 196 T HN 0.571 nan 8.240 nan 0.000 0.450 197 T N 0.231 114.830 114.554 0.075 0.000 2.797 197 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 197 T C -0.359 174.389 174.700 0.080 0.000 0.991 197 T CA -0.727 61.443 62.100 0.115 0.000 0.979 197 T CB 1.355 70.329 68.868 0.176 0.000 0.943 197 T HN 0.426 nan 8.240 nan 0.000 0.444 198 S N 3.523 119.253 115.700 0.049 0.000 2.566 198 S HA 0.505 4.975 4.470 -0.000 0.000 0.324 198 S C -0.323 174.238 174.600 -0.065 0.000 1.081 198 S CA -0.785 57.412 58.200 -0.004 0.000 1.105 198 S CB 0.137 63.324 63.200 -0.022 0.000 0.981 198 S HN 0.651 nan 8.310 nan 0.000 0.464 199 L N 2.938 124.145 121.223 -0.028 0.000 2.295 199 L HA 0.808 5.148 4.340 -0.000 0.000 0.285 199 L C 0.698 177.567 176.870 -0.001 0.000 1.035 199 L CA -0.609 54.205 54.840 -0.044 0.000 0.806 199 L CB 1.460 43.557 42.059 0.063 0.000 1.214 199 L HN 0.669 nan 8.230 nan 0.000 0.426 200 G N 0.417 109.224 108.800 0.011 0.000 2.533 200 G HA2 0.593 4.553 3.960 -0.000 0.000 0.304 200 G HA3 0.593 4.553 3.960 -0.000 0.000 0.304 200 G C 0.139 175.123 174.900 0.141 0.000 1.263 200 G CA -0.016 45.116 45.100 0.054 0.000 0.964 200 G HN 0.902 nan 8.290 nan 0.000 0.479 201 G N -0.062 108.793 108.800 0.092 0.000 2.629 201 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.313 201 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.313 201 G C 1.394 176.327 174.900 0.054 0.000 1.217 201 G CA 0.685 45.832 45.100 0.079 0.000 0.994 201 G HN 1.091 nan 8.290 nan 0.000 0.549 202 L N 0.014 121.239 121.223 0.003 0.000 2.275 202 L HA 0.101 4.441 4.340 -0.000 0.000 0.215 202 L C 2.784 179.559 176.870 -0.160 0.000 1.119 202 L CA 1.200 55.964 54.840 -0.127 0.000 0.790 202 L CB -0.403 41.505 42.059 -0.251 0.000 0.919 202 L HN 0.400 nan 8.230 nan 0.000 0.443 203 F N -0.181 119.749 119.950 -0.033 0.000 2.661 203 F HA -0.077 4.450 4.527 0.000 0.000 0.298 203 F C 2.367 178.158 175.800 -0.015 0.000 1.137 203 F CA 0.882 58.862 58.000 -0.033 0.000 1.454 203 F CB -0.117 38.815 39.000 -0.114 0.000 1.103 203 F HN -0.007 nan 8.300 nan 0.000 0.577 204 K N 0.015 120.501 120.400 0.142 0.000 2.323 204 K HA -0.021 4.299 4.320 -0.000 0.000 0.232 204 K C 2.382 179.003 176.600 0.035 0.000 1.068 204 K CA 0.947 57.284 56.287 0.084 0.000 0.892 204 K CB -0.321 32.220 32.500 0.069 0.000 1.207 204 K HN 0.079 nan 8.250 nan 0.000 0.456 205 S N 0.692 116.403 115.700 0.018 0.000 2.351 205 S HA -0.125 4.345 4.470 -0.000 0.000 0.220 205 S C 1.311 175.895 174.600 -0.026 0.000 1.035 205 S CA 1.111 59.309 58.200 -0.003 0.000 1.031 205 S CB -0.714 62.484 63.200 -0.004 0.000 0.928 205 S HN 0.308 nan 8.310 nan 0.000 0.433 206 S N 1.081 116.756 115.700 -0.042 0.000 2.510 206 S HA 0.185 4.655 4.470 -0.000 0.000 0.279 206 S C 0.883 175.430 174.600 -0.088 0.000 1.284 206 S CA -0.384 57.776 58.200 -0.068 0.000 1.059 206 S CB 1.189 64.336 63.200 -0.088 0.000 0.901 206 S HN 0.483 nan 8.310 nan 0.000 0.491 207 Q N 4.618 124.356 119.800 -0.103 0.000 2.170 207 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 207 Q C 1.731 177.607 176.000 -0.207 0.000 0.976 207 Q CA 2.216 57.917 55.803 -0.171 0.000 0.858 207 Q CB -0.443 28.208 28.738 -0.145 0.000 0.907 207 Q HN 0.878 nan 8.270 nan 0.000 0.433 208 N N -0.849 117.773 118.700 -0.130 0.000 2.006 208 N HA -0.139 4.601 4.740 -0.000 0.000 0.196 208 N C 1.250 176.709 175.510 -0.085 0.000 1.057 208 N CA 2.544 55.537 53.050 -0.096 0.000 0.853 208 N CB -0.683 37.754 38.487 -0.083 0.000 1.051 208 N HN 0.342 nan 8.380 nan 0.000 0.423 209 T N -0.196 114.274 114.554 -0.139 0.000 3.072 209 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 209 T C 1.808 176.490 174.700 -0.029 0.000 1.127 209 T CA 0.543 62.520 62.100 -0.205 0.000 1.107 209 T CB -0.087 68.461 68.868 -0.534 0.000 0.910 209 T HN 0.279 nan 8.240 nan 0.000 0.513 210 R N 0.844 121.356 120.500 0.020 0.000 2.075 210 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 210 R C 1.875 178.372 176.300 0.329 0.000 1.126 210 R CA 1.387 57.586 56.100 0.165 0.000 0.963 210 R CB -0.192 30.116 30.300 0.015 0.000 0.858 210 R HN 0.575 nan 8.270 nan 0.000 0.435 211 H N -1.027 118.117 119.070 0.125 0.000 2.539 211 H HA 0.088 4.644 4.556 0.000 0.000 0.267 211 H C 1.170 176.567 175.328 0.116 0.000 0.982 211 H CA 0.124 56.235 56.048 0.106 0.000 1.146 211 H CB 0.556 30.353 29.762 0.059 0.000 1.382 211 H HN 0.385 nan 8.280 nan 0.000 0.577 212 E N 0.284 120.641 120.200 0.261 0.000 2.158 212 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 212 E C 1.164 177.950 176.600 0.311 0.000 0.982 212 E CA 0.497 57.029 56.400 0.219 0.000 0.823 212 E CB 0.221 30.008 29.700 0.143 0.000 0.766 212 E HN 0.353 nan 8.360 nan 0.000 0.468 213 F N 0.976 121.075 119.950 0.248 0.000 2.148 213 F HA 0.053 4.580 4.527 -0.000 0.000 0.285 213 F C 1.833 177.701 175.800 0.113 0.000 1.092 213 F CA 0.685 58.819 58.000 0.224 0.000 1.218 213 F CB -0.301 38.878 39.000 0.299 0.000 1.059 213 F HN -0.161 nan 8.300 nan 0.000 0.490 214 L N 0.782 122.077 121.223 0.119 0.000 2.270 214 L HA -0.253 4.087 4.340 -0.000 0.000 0.217 214 L C 2.679 179.461 176.870 -0.146 0.000 1.107 214 L CA 1.667 56.466 54.840 -0.069 0.000 0.772 214 L CB -0.663 41.466 42.059 0.116 0.000 0.902 214 L HN 0.255 nan 8.230 nan 0.000 0.439 215 R N 0.467 120.913 120.500 -0.089 0.000 2.066 215 R HA -0.017 4.323 4.340 -0.000 0.000 0.224 215 R C 1.966 178.163 176.300 -0.173 0.000 1.122 215 R CA 1.058 57.096 56.100 -0.103 0.000 0.974 215 R CB -0.119 30.161 30.300 -0.033 0.000 0.871 215 R HN 0.251 nan 8.270 nan 0.000 0.435 216 A N 1.422 124.147 122.820 -0.160 0.000 2.261 216 A HA 0.215 4.535 4.320 -0.000 0.000 0.208 216 A C 0.243 177.587 177.584 -0.399 0.000 1.223 216 A CA -0.076 51.844 52.037 -0.196 0.000 0.833 216 A CB 0.029 19.037 19.000 0.013 0.000 0.830 216 A HN 0.109 nan 8.150 nan 0.000 0.483 217 V N 0.471 120.099 119.914 -0.475 0.000 2.539 217 V HA 0.480 4.600 4.120 -0.000 0.000 0.292 217 V C 0.608 176.466 176.094 -0.393 0.000 1.045 217 V CA -0.807 61.195 62.300 -0.496 0.000 0.945 217 V CB 1.059 32.509 31.823 -0.620 0.000 0.993 217 V HN 0.601 nan 8.190 nan 0.000 0.464 218 R N 3.144 123.474 120.500 -0.282 0.000 2.534 218 R HA -0.113 4.227 4.340 -0.000 0.000 0.330 218 R C -1.254 174.936 176.300 -0.183 0.000 1.000 218 R CA 0.134 56.131 56.100 -0.171 0.000 0.702 218 R CB -1.186 29.034 30.300 -0.132 0.000 2.044 218 R HN 0.893 nan 8.270 nan 0.000 0.463 219 H N 1.797 120.861 119.070 -0.009 0.000 2.572 219 H HA 0.400 4.956 4.556 -0.000 0.000 0.359 219 H C -0.419 174.942 175.328 0.054 0.000 1.134 219 H CA -0.389 55.671 56.048 0.021 0.000 1.187 219 H CB 1.525 31.289 29.762 0.003 0.000 1.597 219 H HN 0.321 nan 8.280 nan 0.000 0.524 220 H N 3.698 122.854 119.070 0.143 0.000 2.638 220 H HA 0.190 4.746 4.556 -0.000 0.000 0.317 220 H C -0.234 175.113 175.328 0.031 0.000 1.006 220 H CA -0.326 55.761 56.048 0.064 0.000 1.222 220 H CB 0.209 29.999 29.762 0.046 0.000 1.419 220 H HN 0.787 nan 8.280 nan 0.000 0.489 221 N N 0.000 118.681 118.700 -0.032 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 221 N CB 0.000 38.529 38.487 0.069 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667