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 1ecp_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGMGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTHE QTTAAERQTT FNDMIKIALE SVLLGDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.652 177.584 0.113 0.000 1.274 1 A CA 0.000 52.160 52.037 0.205 0.000 0.836 1 A CB 0.000 19.080 19.000 0.133 0.000 0.831 2 T N -0.208 114.465 114.554 0.199 0.000 2.926 2 T HA 0.809 5.159 4.350 0.001 0.000 0.289 2 T C -1.962 172.787 174.700 0.081 0.000 1.054 2 T CA -1.395 60.778 62.100 0.122 0.000 1.015 2 T CB 1.720 70.701 68.868 0.190 0.000 1.167 2 T HN 0.363 nan 8.240 nan 0.000 0.526 3 P HA -0.091 nan 4.420 nan 0.000 0.226 3 P C 0.175 177.256 177.300 -0.366 0.000 1.146 3 P CA 1.324 64.321 63.100 -0.172 0.000 0.773 3 P CB -0.178 31.394 31.700 -0.213 0.000 0.772 4 H N -1.923 117.177 119.070 0.050 0.000 3.052 4 H HA 0.430 4.987 4.556 0.001 0.000 0.257 4 H C 0.289 175.726 175.328 0.182 0.000 1.193 4 H CA -0.172 55.920 56.048 0.073 0.000 1.072 4 H CB 0.517 30.233 29.762 -0.077 0.000 1.685 4 H HN 0.043 nan 8.280 nan 0.000 0.630 5 I N 2.523 123.247 120.570 0.257 0.000 2.529 5 I HA 0.102 4.272 4.170 0.001 0.000 0.284 5 I C -0.628 175.624 176.117 0.226 0.000 1.088 5 I CA -0.876 60.568 61.300 0.239 0.000 1.062 5 I CB 1.544 39.674 38.000 0.216 0.000 1.218 5 I HN 0.242 nan 8.210 nan 0.000 0.442 6 N N 6.225 125.012 118.700 0.145 0.000 3.245 6 N HA 0.446 5.186 4.740 0.001 0.000 0.296 6 N C -0.650 174.929 175.510 0.115 0.000 1.254 6 N CA -0.200 52.919 53.050 0.115 0.000 1.190 6 N CB 0.997 39.516 38.487 0.054 0.000 1.460 6 N HN 0.573 nan 8.380 nan 0.000 0.538 7 A N 0.431 123.393 122.820 0.237 0.000 2.569 7 A HA 0.671 4.991 4.320 0.001 0.000 0.290 7 A C -0.735 177.142 177.584 0.488 0.000 1.136 7 A CA -0.728 51.453 52.037 0.240 0.000 0.710 7 A CB 1.856 20.907 19.000 0.085 0.000 1.303 7 A HN 0.274 nan 8.150 nan 0.000 0.413 8 E N 0.535 120.968 120.200 0.390 0.000 2.264 8 E HA 0.368 4.718 4.350 0.001 0.000 0.260 8 E C -0.507 176.337 176.600 0.406 0.000 0.961 8 E CA -1.097 55.489 56.400 0.309 0.000 0.834 8 E CB 0.903 30.685 29.700 0.137 0.000 1.230 8 E HN 0.615 nan 8.360 nan 0.000 0.412 9 M N 0.712 120.405 119.600 0.155 0.000 2.248 9 M HA 0.086 4.566 4.480 0.001 0.000 0.345 9 M C 1.092 177.506 176.300 0.190 0.000 1.243 9 M CA 1.351 56.739 55.300 0.147 0.000 1.090 9 M CB -0.232 32.365 32.600 -0.005 0.000 1.683 9 M HN 0.864 nan 8.290 nan 0.000 0.450 10 G N 3.758 112.701 108.800 0.237 0.000 2.258 10 G HA2 -0.232 3.728 3.960 0.001 0.000 0.233 10 G HA3 -0.232 3.728 3.960 0.001 0.000 0.233 10 G C 0.576 175.557 174.900 0.135 0.000 1.006 10 G CA 0.303 45.498 45.100 0.157 0.000 0.620 10 G HN 0.626 nan 8.290 nan 0.000 0.511 11 D N 0.048 120.536 120.400 0.147 0.000 2.264 11 D HA 0.168 4.808 4.640 0.001 0.000 0.208 11 D C 0.782 176.964 176.300 -0.198 0.000 0.966 11 D CA 0.694 54.668 54.000 -0.044 0.000 0.864 11 D CB -0.027 40.708 40.800 -0.108 0.000 0.933 11 D HN 0.409 nan 8.370 nan 0.000 0.499 12 F N -0.110 119.869 119.950 0.048 0.000 2.470 12 F HA 0.561 5.088 4.527 0.001 0.000 0.329 12 F C 0.829 176.659 175.800 0.050 0.000 1.072 12 F CA -1.214 56.788 58.000 0.005 0.000 0.989 12 F CB 1.147 40.112 39.000 -0.059 0.000 1.193 12 F HN -0.257 nan 8.300 nan 0.000 0.481 13 A N 0.837 123.806 122.820 0.248 0.000 2.250 13 A HA 0.243 4.563 4.320 0.001 0.000 0.283 13 A C 0.953 178.631 177.584 0.158 0.000 1.206 13 A CA 0.002 52.135 52.037 0.161 0.000 0.840 13 A CB 0.023 19.095 19.000 0.121 0.000 1.220 13 A HN 0.801 nan 8.150 nan 0.000 0.505 14 D N -0.956 119.511 120.400 0.111 0.000 2.347 14 D HA -0.028 4.612 4.640 0.001 0.000 0.213 14 D C 0.373 176.717 176.300 0.073 0.000 0.985 14 D CA 0.820 54.875 54.000 0.091 0.000 0.879 14 D CB -0.069 40.775 40.800 0.073 0.000 0.919 14 D HN 0.279 nan 8.370 nan 0.000 0.526 15 V N 0.794 120.752 119.914 0.073 0.000 2.588 15 V HA 0.484 4.604 4.120 0.001 0.000 0.304 15 V C -1.218 174.912 176.094 0.061 0.000 1.042 15 V CA -0.672 61.659 62.300 0.053 0.000 0.877 15 V CB 2.135 33.979 31.823 0.036 0.000 0.996 15 V HN -0.038 nan 8.190 nan 0.000 0.425 16 V N 7.199 127.139 119.914 0.044 0.000 2.588 16 V HA 0.545 4.666 4.120 0.001 0.000 0.304 16 V C -0.623 175.488 176.094 0.028 0.000 1.042 16 V CA -0.723 61.607 62.300 0.051 0.000 0.877 16 V CB 1.613 33.451 31.823 0.024 0.000 0.996 16 V HN 0.748 nan 8.190 nan 0.000 0.425 17 L N 5.314 126.551 121.223 0.023 0.000 2.275 17 L HA 0.598 4.939 4.340 0.001 0.000 0.288 17 L C -0.037 176.850 176.870 0.029 0.000 1.046 17 L CA 0.239 55.078 54.840 -0.002 0.000 0.805 17 L CB 1.284 43.310 42.059 -0.055 0.000 1.193 17 L HN 0.572 nan 8.230 nan 0.000 0.426 18 M N 6.667 126.300 119.600 0.054 0.000 2.022 18 M HA 0.393 4.873 4.480 0.001 0.000 0.298 18 M C -2.514 173.828 176.300 0.070 0.000 0.909 18 M CA -1.524 53.827 55.300 0.086 0.000 0.914 18 M CB 1.935 34.652 32.600 0.195 0.000 1.486 18 M HN 0.257 nan 8.290 nan 0.000 0.415 19 P HA 0.265 nan 4.420 nan 0.000 0.280 19 P C 0.298 177.331 177.300 -0.445 0.000 1.272 19 P CA -0.200 62.858 63.100 -0.069 0.000 0.819 19 P CB 1.426 33.166 31.700 0.067 0.000 1.122 20 G N 0.075 108.650 108.800 -0.375 0.000 2.394 20 G HA2 -0.107 3.853 3.960 0.001 0.000 0.214 20 G HA3 -0.107 3.853 3.960 0.001 0.000 0.214 20 G C 0.434 175.162 174.900 -0.286 0.000 1.176 20 G CA 0.489 45.291 45.100 -0.497 0.000 0.786 20 G HN 0.516 nan 8.290 nan 0.000 0.533 21 D N 0.980 121.282 120.400 -0.163 0.000 2.343 21 D HA 0.148 4.789 4.640 0.001 0.000 0.255 21 D C -0.949 175.302 176.300 -0.082 0.000 1.187 21 D CA -2.082 51.853 54.000 -0.109 0.000 0.875 21 D CB 2.014 42.751 40.800 -0.105 0.000 1.136 21 D HN 0.047 nan 8.370 nan 0.000 0.469 22 P HA -0.132 nan 4.420 nan 0.000 0.218 22 P C 1.769 179.097 177.300 0.047 0.000 1.148 22 P CA 0.758 63.845 63.100 -0.022 0.000 0.822 22 P CB 0.389 32.073 31.700 -0.026 0.000 0.784 23 L N -0.939 120.298 121.223 0.024 0.000 2.201 23 L HA -0.047 4.293 4.340 0.001 0.000 0.212 23 L C 2.938 179.845 176.870 0.061 0.000 1.105 23 L CA 1.086 55.954 54.840 0.046 0.000 0.775 23 L CB -0.679 41.382 42.059 0.004 0.000 0.913 23 L HN -0.090 nan 8.230 nan 0.000 0.440 24 R N -0.051 120.466 120.500 0.028 0.000 2.148 24 R HA -0.070 4.271 4.340 0.001 0.000 0.223 24 R C 2.425 178.845 176.300 0.199 0.000 1.088 24 R CA 1.066 57.213 56.100 0.080 0.000 0.985 24 R CB -0.202 30.102 30.300 0.006 0.000 0.880 24 R HN 0.339 nan 8.270 nan 0.000 0.451 25 A N 1.247 124.151 122.820 0.140 0.000 1.898 25 A HA -0.192 4.128 4.320 0.001 0.000 0.216 25 A C 2.009 179.647 177.584 0.091 0.000 1.181 25 A CA 1.317 53.450 52.037 0.160 0.000 0.620 25 A CB -0.299 18.817 19.000 0.194 0.000 0.819 25 A HN 0.196 nan 8.150 nan 0.000 0.442 26 K N -1.588 118.875 120.400 0.105 0.000 2.032 26 K HA -0.232 4.089 4.320 0.001 0.000 0.209 26 K C 1.958 178.455 176.600 -0.171 0.000 1.048 26 K CA 1.904 58.096 56.287 -0.159 0.000 0.927 26 K CB -0.456 32.093 32.500 0.083 0.000 0.712 26 K HN 0.492 nan 8.250 nan 0.000 0.441 27 Y N 1.644 121.904 120.300 -0.068 0.000 2.081 27 Y HA -0.248 4.302 4.550 0.001 0.000 0.280 27 Y C 1.817 177.755 175.900 0.064 0.000 1.163 27 Y CA 1.974 60.076 58.100 0.004 0.000 1.135 27 Y CB -0.302 38.200 38.460 0.070 0.000 0.970 27 Y HN 0.057 nan 8.280 nan 0.000 0.498 28 I N 0.166 120.780 120.570 0.074 0.000 2.208 28 I HA -0.353 3.818 4.170 0.001 0.000 0.245 28 I C 2.681 178.770 176.117 -0.045 0.000 1.097 28 I CA 1.253 62.581 61.300 0.047 0.000 1.363 28 I CB -0.856 37.181 38.000 0.062 0.000 1.051 28 I HN 0.372 nan 8.210 nan 0.000 0.413 29 A N 0.646 123.348 122.820 -0.197 0.000 1.877 29 A HA -0.204 4.116 4.320 0.001 0.000 0.216 29 A C 2.145 179.578 177.584 -0.251 0.000 1.186 29 A CA 1.625 53.492 52.037 -0.284 0.000 0.620 29 A CB -0.535 18.021 19.000 -0.740 0.000 0.822 29 A HN 0.475 nan 8.150 nan 0.000 0.443 30 E N -1.135 118.881 120.200 -0.306 0.000 2.481 30 E HA -0.016 4.335 4.350 0.001 0.000 0.195 30 E C 1.201 177.649 176.600 -0.254 0.000 1.047 30 E CA 1.084 57.340 56.400 -0.240 0.000 0.867 30 E CB 0.050 29.627 29.700 -0.206 0.000 0.858 30 E HN 0.601 nan 8.360 nan 0.000 0.513 31 T N -0.831 113.523 114.554 -0.334 0.000 2.999 31 T HA 0.121 4.472 4.350 0.001 0.000 0.247 31 T C 0.901 175.254 174.700 -0.578 0.000 1.012 31 T CA 0.157 61.950 62.100 -0.513 0.000 1.048 31 T CB 0.179 68.523 68.868 -0.874 0.000 1.020 31 T HN 0.059 nan 8.240 nan 0.000 0.478 32 F N 0.234 120.082 119.950 -0.170 0.000 2.740 32 F HA 0.441 4.969 4.527 0.001 0.000 0.304 32 F C 0.319 176.155 175.800 0.061 0.000 1.098 32 F CA -0.407 57.572 58.000 -0.035 0.000 1.258 32 F CB 0.495 39.443 39.000 -0.086 0.000 1.061 32 F HN -0.038 nan 8.300 nan 0.000 0.598 33 L N 1.403 122.712 121.223 0.143 0.000 2.357 33 L HA 0.340 4.680 4.340 0.001 0.000 0.273 33 L C -0.128 176.767 176.870 0.042 0.000 1.080 33 L CA -0.217 54.689 54.840 0.111 0.000 0.803 33 L CB 1.059 43.153 42.059 0.057 0.000 1.174 33 L HN 0.134 nan 8.230 nan 0.000 0.443 34 E N 1.987 122.216 120.200 0.048 0.000 2.166 34 E HA 0.201 4.551 4.350 0.001 0.000 0.275 34 E C -0.794 175.814 176.600 0.013 0.000 0.941 34 E CA -0.595 55.812 56.400 0.011 0.000 0.784 34 E CB 0.992 30.692 29.700 0.001 0.000 1.115 34 E HN 0.430 nan 8.360 nan 0.000 0.399 35 D N 1.113 121.513 120.400 0.001 0.000 2.689 35 D HA -0.195 4.445 4.640 0.001 0.000 0.237 35 D C -0.693 175.620 176.300 0.022 0.000 1.148 35 D CA 0.917 54.922 54.000 0.008 0.000 0.656 35 D CB -1.098 39.707 40.800 0.008 0.000 1.050 35 D HN 0.522 nan 8.370 nan 0.000 0.426 36 A N 1.297 124.131 122.820 0.023 0.000 2.409 36 A HA 0.442 4.762 4.320 0.001 0.000 0.267 36 A C 0.912 178.565 177.584 0.114 0.000 1.127 36 A CA -0.274 51.797 52.037 0.057 0.000 0.795 36 A CB 0.554 19.559 19.000 0.008 0.000 1.061 36 A HN 0.359 nan 8.150 nan 0.000 0.502 37 R N 2.424 123.001 120.500 0.128 0.000 2.589 37 R HA 0.529 4.870 4.340 0.001 0.000 0.293 37 R C -0.497 175.868 176.300 0.110 0.000 0.963 37 R CA -0.623 55.544 56.100 0.111 0.000 0.905 37 R CB 1.305 31.617 30.300 0.020 0.000 1.144 37 R HN 0.681 nan 8.270 nan 0.000 0.459 38 E N 2.359 122.570 120.200 0.019 0.000 2.257 38 E HA 0.016 4.366 4.350 0.001 0.000 0.278 38 E C -0.172 176.230 176.600 -0.331 0.000 1.049 38 E CA -0.237 55.929 56.400 -0.390 0.000 0.876 38 E CB 1.543 30.987 29.700 -0.427 0.000 1.035 38 E HN 0.548 nan 8.360 nan 0.000 0.419 39 V N 4.179 123.828 119.914 -0.441 0.000 3.661 39 V HA 0.243 4.363 4.120 0.001 0.000 0.271 39 V C -0.159 175.730 176.094 -0.341 0.000 1.315 39 V CA 0.607 62.654 62.300 -0.422 0.000 1.072 39 V CB -0.348 31.056 31.823 -0.699 0.000 0.830 39 V HN 0.760 nan 8.190 nan 0.000 0.443 40 N N 0.086 118.595 118.700 -0.318 0.000 2.745 40 N HA 0.256 4.997 4.740 0.001 0.000 0.256 40 N C -0.736 174.665 175.510 -0.182 0.000 1.268 40 N CA 0.297 53.247 53.050 -0.167 0.000 0.887 40 N CB 1.361 39.827 38.487 -0.037 0.000 1.575 40 N HN 0.300 nan 8.380 nan 0.000 0.496 41 N N 0.763 119.407 118.700 -0.092 0.000 2.170 41 N HA -0.005 4.735 4.740 0.001 0.000 0.230 41 N C 0.948 176.451 175.510 -0.012 0.000 1.402 41 N CA -0.055 52.951 53.050 -0.073 0.000 0.830 41 N CB 0.174 38.603 38.487 -0.097 0.000 1.259 41 N HN 0.223 nan 8.380 nan 0.000 0.532 42 V N -0.250 119.678 119.914 0.023 0.000 2.236 42 V HA -0.254 3.867 4.120 0.001 0.000 0.255 42 V C 1.457 177.587 176.094 0.059 0.000 1.068 42 V CA 1.509 63.840 62.300 0.052 0.000 1.044 42 V CB -0.714 31.166 31.823 0.095 0.000 0.653 42 V HN 0.369 nan 8.190 nan 0.000 0.448 43 R N 0.602 121.156 120.500 0.090 0.000 2.700 43 R HA 0.462 4.803 4.340 0.001 0.000 0.377 43 R C 1.331 177.667 176.300 0.060 0.000 1.130 43 R CA 0.483 56.637 56.100 0.090 0.000 1.055 43 R CB 0.608 31.000 30.300 0.153 0.000 1.387 43 R HN 0.829 nan 8.270 nan 0.000 0.580 44 G N 1.031 109.849 108.800 0.030 0.000 2.179 44 G HA2 -0.321 3.639 3.960 0.001 0.000 0.260 44 G HA3 -0.321 3.639 3.960 0.001 0.000 0.260 44 G C 0.269 175.164 174.900 -0.008 0.000 0.977 44 G CA 0.148 45.255 45.100 0.011 0.000 0.641 44 G HN 0.291 nan 8.290 nan 0.000 0.533 45 M N 2.540 122.131 119.600 -0.015 0.000 3.442 45 M HA 0.485 4.965 4.480 0.001 0.000 0.232 45 M C 0.884 177.118 176.300 -0.110 0.000 1.508 45 M CA -0.671 54.574 55.300 -0.092 0.000 1.647 45 M CB -0.769 31.724 32.600 -0.179 0.000 1.126 45 M HN 0.204 nan 8.290 nan 0.000 0.557 46 L N 2.023 123.201 121.223 -0.075 0.000 2.559 46 L HA 0.256 4.596 4.340 0.001 0.000 0.282 46 L C 0.913 177.702 176.870 -0.136 0.000 1.232 46 L CA 0.014 54.779 54.840 -0.125 0.000 0.885 46 L CB -0.356 41.721 42.059 0.031 0.000 1.131 46 L HN 0.702 nan 8.230 nan 0.000 0.498 47 G N 2.748 111.338 108.800 -0.351 0.000 2.682 47 G HA2 0.705 4.666 3.960 0.001 0.000 0.300 47 G HA3 0.705 4.666 3.960 0.001 0.000 0.300 47 G C -1.480 173.109 174.900 -0.520 0.000 1.391 47 G CA -0.341 44.646 45.100 -0.189 0.000 0.990 47 G HN 0.315 nan 8.290 nan 0.000 0.501 48 F N -0.248 119.666 119.950 -0.060 0.000 2.613 48 F HA 0.763 5.290 4.527 0.001 0.000 0.314 48 F C 0.224 175.959 175.800 -0.107 0.000 1.075 48 F CA -0.748 57.194 58.000 -0.096 0.000 0.945 48 F CB 2.954 41.930 39.000 -0.040 0.000 1.310 48 F HN 0.381 nan 8.300 nan 0.000 0.467 49 T N 0.458 115.062 114.554 0.083 0.000 2.916 49 T HA 0.767 5.118 4.350 0.001 0.000 0.298 49 T C -0.322 174.411 174.700 0.056 0.000 1.031 49 T CA -0.801 61.314 62.100 0.025 0.000 0.993 49 T CB 1.895 70.709 68.868 -0.090 0.000 1.045 49 T HN 1.012 nan 8.240 nan 0.000 0.454 50 G N 1.123 109.961 108.800 0.063 0.000 2.650 50 G HA2 0.725 4.686 3.960 0.001 0.000 0.310 50 G HA3 0.725 4.686 3.960 0.001 0.000 0.310 50 G C -1.107 173.836 174.900 0.070 0.000 1.270 50 G CA -0.558 44.578 45.100 0.059 0.000 0.810 50 G HN 0.864 nan 8.290 nan 0.000 0.493 51 T N -2.494 112.105 114.554 0.074 0.000 2.841 51 T HA 0.628 4.978 4.350 0.001 0.000 0.283 51 T C -1.594 173.190 174.700 0.139 0.000 1.000 51 T CA -0.548 61.605 62.100 0.088 0.000 0.977 51 T CB 2.020 70.915 68.868 0.045 0.000 0.979 51 T HN 0.825 nan 8.240 nan 0.000 0.446 52 Y N 2.344 122.656 120.300 0.020 0.000 2.326 52 Y HA 0.420 4.970 4.550 0.001 0.000 0.331 52 Y C 0.461 176.372 175.900 0.018 0.000 0.962 52 Y CA -0.992 57.123 58.100 0.025 0.000 1.167 52 Y CB 1.005 39.483 38.460 0.031 0.000 1.148 52 Y HN 0.939 nan 8.280 nan 0.000 0.463 53 K N 4.873 125.018 120.400 -0.425 0.000 3.071 53 K HA -0.262 4.058 4.320 0.001 0.000 0.262 53 K C 0.951 177.481 176.600 -0.117 0.000 0.977 53 K CA 1.033 57.126 56.287 -0.325 0.000 0.721 53 K CB -1.610 30.623 32.500 -0.444 0.000 1.293 53 K HN 1.335 nan 8.250 nan 0.000 0.475 54 G N -0.018 108.746 108.800 -0.060 0.000 2.225 54 G HA2 -0.371 3.590 3.960 0.001 0.000 0.254 54 G HA3 -0.371 3.590 3.960 0.001 0.000 0.254 54 G C 0.083 174.995 174.900 0.020 0.000 0.988 54 G CA 0.519 45.610 45.100 -0.016 0.000 0.625 54 G HN 0.420 nan 8.290 nan 0.000 0.527 55 R N 0.932 121.462 120.500 0.050 0.000 2.368 55 R HA 0.499 4.839 4.340 0.001 0.000 0.302 55 R C 0.235 176.591 176.300 0.093 0.000 1.002 55 R CA -0.616 55.530 56.100 0.076 0.000 0.929 55 R CB 0.578 30.938 30.300 0.101 0.000 1.073 55 R HN 0.206 nan 8.270 nan 0.000 0.464 56 K N 4.802 125.246 120.400 0.074 0.000 2.339 56 K HA 0.199 4.519 4.320 0.001 0.000 0.286 56 K C -0.862 175.788 176.600 0.083 0.000 1.050 56 K CA 0.093 56.425 56.287 0.074 0.000 0.956 56 K CB 0.473 33.010 32.500 0.062 0.000 0.990 56 K HN 0.497 nan 8.250 nan 0.000 0.475 57 I N 2.825 123.447 120.570 0.087 0.000 2.569 57 I HA 0.127 4.297 4.170 0.001 0.000 0.290 57 I C -0.673 175.495 176.117 0.085 0.000 1.088 57 I CA -0.628 60.719 61.300 0.077 0.000 1.047 57 I CB 2.420 40.453 38.000 0.055 0.000 1.237 57 I HN 0.577 nan 8.210 nan 0.000 0.421 58 S N 4.196 119.962 115.700 0.110 0.000 2.608 58 S HA 0.746 5.216 4.470 0.001 0.000 0.291 58 S C -0.556 174.128 174.600 0.141 0.000 1.146 58 S CA -0.607 57.687 58.200 0.156 0.000 1.043 58 S CB 2.179 65.563 63.200 0.307 0.000 1.037 58 S HN 0.305 nan 8.310 nan 0.000 0.520 59 V N 2.926 122.945 119.914 0.175 0.000 2.760 59 V HA 0.655 4.776 4.120 0.001 0.000 0.309 59 V C -0.534 175.678 176.094 0.195 0.000 1.077 59 V CA -0.507 61.882 62.300 0.149 0.000 0.910 59 V CB 1.739 33.636 31.823 0.123 0.000 1.008 59 V HN 0.917 nan 8.190 nan 0.000 0.424 60 M N 2.291 121.960 119.600 0.115 0.000 2.490 60 M HA 0.645 5.126 4.480 0.001 0.000 0.286 60 M C -0.047 176.220 176.300 -0.056 0.000 1.185 60 M CA -0.279 55.053 55.300 0.053 0.000 0.912 60 M CB 2.209 34.837 32.600 0.048 0.000 1.744 60 M HN 0.864 nan 8.290 nan 0.000 0.494 61 G N 0.522 109.242 108.800 -0.134 0.000 2.634 61 G HA2 0.365 4.325 3.960 0.001 0.000 0.255 61 G HA3 0.365 4.325 3.960 0.001 0.000 0.255 61 G C -0.274 174.430 174.900 -0.327 0.000 1.205 61 G CA 0.021 44.974 45.100 -0.245 0.000 0.884 61 G HN 1.001 nan 8.290 nan 0.000 0.549 62 H N -1.951 117.025 119.070 -0.157 0.000 3.078 62 H HA 0.460 5.016 4.556 0.001 0.000 0.263 62 H C 0.973 176.335 175.328 0.056 0.000 1.177 62 H CA -0.229 55.758 56.048 -0.101 0.000 1.128 62 H CB -0.312 29.449 29.762 -0.001 0.000 1.623 62 H HN 1.311 nan 8.280 nan 0.000 0.592 63 G N 0.987 109.837 108.800 0.082 0.000 2.855 63 G HA2 -0.246 3.715 3.960 0.001 0.000 0.352 63 G HA3 -0.246 3.715 3.960 0.001 0.000 0.352 63 G C -0.401 174.640 174.900 0.236 0.000 1.415 63 G CA -0.225 44.974 45.100 0.165 0.000 0.871 63 G HN 0.385 nan 8.290 nan 0.000 0.543 64 M N 1.282 120.966 119.600 0.140 0.000 2.157 64 M HA 0.555 5.035 4.480 0.001 0.000 0.354 64 M C 0.749 177.104 176.300 0.091 0.000 1.170 64 M CA 0.719 56.088 55.300 0.115 0.000 1.060 64 M CB 1.072 33.702 32.600 0.050 0.000 1.615 64 M HN 2.480 nan 8.290 nan 0.000 0.460 65 G N 2.112 110.956 108.800 0.074 0.000 2.663 65 G HA2 -0.135 3.826 3.960 0.001 0.000 0.686 65 G HA3 -0.135 3.826 3.960 0.001 0.000 0.686 65 G C 0.108 175.002 174.900 -0.010 0.000 1.246 65 G CA -0.918 44.200 45.100 0.031 0.000 0.795 65 G HN 0.778 nan 8.290 nan 0.000 0.627 66 I N 1.129 121.676 120.570 -0.039 0.000 2.179 66 I HA -0.110 4.060 4.170 0.001 0.000 0.242 66 I C 0.173 176.259 176.117 -0.051 0.000 1.088 66 I CA 1.900 63.160 61.300 -0.066 0.000 1.357 66 I CB -0.831 37.128 38.000 -0.069 0.000 1.051 66 I HN 0.420 nan 8.210 nan 0.000 0.409 67 P HA -0.172 nan 4.420 nan 0.000 0.215 67 P C 1.919 179.177 177.300 -0.070 0.000 1.153 67 P CA 1.522 64.594 63.100 -0.047 0.000 0.853 67 P CB 0.060 31.742 31.700 -0.031 0.000 0.788 68 S N -0.767 114.916 115.700 -0.028 0.000 2.344 68 S HA -0.192 4.278 4.470 0.001 0.000 0.217 68 S C 2.159 176.784 174.600 0.040 0.000 1.033 68 S CA 1.782 59.983 58.200 0.002 0.000 1.017 68 S CB -1.321 61.947 63.200 0.114 0.000 0.941 68 S HN 0.355 nan 8.310 nan 0.000 0.430 69 C N 1.123 120.467 119.300 0.073 0.000 2.411 69 C HA 0.037 4.497 4.460 0.001 0.000 0.279 69 C C 2.761 177.747 174.990 -0.007 0.000 1.288 69 C CA 0.925 59.978 59.018 0.057 0.000 1.764 69 C CB -1.849 25.765 27.740 -0.210 0.000 1.974 69 C HN 0.488 nan 8.230 nan 0.000 0.498 70 S N 1.617 117.282 115.700 -0.058 0.000 2.370 70 S HA -0.089 4.382 4.470 0.001 0.000 0.226 70 S C 1.732 176.269 174.600 -0.105 0.000 1.033 70 S CA 1.942 60.107 58.200 -0.058 0.000 1.011 70 S CB -0.444 62.729 63.200 -0.045 0.000 0.852 70 S HN 0.716 nan 8.310 nan 0.000 0.457 71 I N 0.032 120.479 120.570 -0.204 0.000 2.113 71 I HA -0.222 3.949 4.170 0.001 0.000 0.238 71 I C 2.088 178.011 176.117 -0.324 0.000 1.070 71 I CA 1.536 62.620 61.300 -0.359 0.000 1.332 71 I CB -0.503 37.088 38.000 -0.681 0.000 1.044 71 I HN 0.267 nan 8.210 nan 0.000 0.402 72 Y N 1.307 121.522 120.300 -0.142 0.000 2.224 72 Y HA -0.251 4.299 4.550 0.001 0.000 0.289 72 Y C 3.062 178.888 175.900 -0.123 0.000 1.146 72 Y CA 1.825 59.859 58.100 -0.111 0.000 1.182 72 Y CB -1.403 37.018 38.460 -0.065 0.000 0.983 72 Y HN 0.342 nan 8.280 nan 0.000 0.524 73 T N -1.992 112.581 114.554 0.030 0.000 2.857 73 T HA -0.148 4.203 4.350 0.001 0.000 0.266 73 T C 1.975 176.605 174.700 -0.117 0.000 1.048 73 T CA 1.165 63.249 62.100 -0.028 0.000 1.139 73 T CB -0.113 68.749 68.868 -0.009 0.000 0.874 73 T HN 0.077 nan 8.240 nan 0.000 0.455 74 K N 1.703 121.980 120.400 -0.204 0.000 2.001 74 K HA -0.124 4.197 4.320 0.001 0.000 0.208 74 K C 2.186 178.572 176.600 -0.356 0.000 1.048 74 K CA 1.769 57.771 56.287 -0.476 0.000 0.932 74 K CB -0.421 31.775 32.500 -0.507 0.000 0.715 74 K HN 0.584 nan 8.250 nan 0.000 0.437 75 E N 0.858 120.954 120.200 -0.173 0.000 2.058 75 E HA -0.180 4.170 4.350 0.001 0.000 0.194 75 E C 2.296 178.948 176.600 0.087 0.000 0.997 75 E CA 1.273 57.657 56.400 -0.027 0.000 0.801 75 E CB -0.195 29.557 29.700 0.086 0.000 0.746 75 E HN 0.242 nan 8.360 nan 0.000 0.450 76 L N 0.679 121.916 121.223 0.022 0.000 2.012 76 L HA -0.230 4.110 4.340 0.001 0.000 0.210 76 L C 2.552 179.440 176.870 0.029 0.000 1.073 76 L CA 1.137 55.968 54.840 -0.015 0.000 0.748 76 L CB -0.413 41.518 42.059 -0.213 0.000 0.891 76 L HN 0.165 nan 8.230 nan 0.000 0.431 77 I N -0.889 119.652 120.570 -0.049 0.000 2.142 77 I HA -0.273 3.898 4.170 0.001 0.000 0.240 77 I C 2.515 178.607 176.117 -0.043 0.000 1.078 77 I CA 1.605 62.881 61.300 -0.040 0.000 1.343 77 I CB -0.363 37.597 38.000 -0.067 0.000 1.046 77 I HN 0.249 nan 8.210 nan 0.000 0.405 78 T N -0.221 114.258 114.554 -0.125 0.000 2.698 78 T HA -0.140 4.211 4.350 0.001 0.000 0.260 78 T C 1.260 175.904 174.700 -0.093 0.000 1.044 78 T CA 1.669 63.704 62.100 -0.108 0.000 1.149 78 T CB -0.231 68.524 68.868 -0.188 0.000 0.864 78 T HN 0.284 nan 8.240 nan 0.000 0.419 79 D N -0.372 119.948 120.400 -0.135 0.000 2.354 79 D HA 0.179 4.819 4.640 0.001 0.000 0.209 79 D C 0.688 176.679 176.300 -0.515 0.000 1.015 79 D CA 0.291 54.102 54.000 -0.317 0.000 0.867 79 D CB 0.129 40.673 40.800 -0.427 0.000 0.933 79 D HN 0.336 nan 8.370 nan 0.000 0.520 80 F N -0.553 119.384 119.950 -0.021 0.000 2.682 80 F HA 0.313 4.840 4.527 0.001 0.000 0.308 80 F C 1.621 177.439 175.800 0.030 0.000 1.093 80 F CA -0.250 57.763 58.000 0.022 0.000 1.244 80 F CB 0.788 39.785 39.000 -0.004 0.000 1.052 80 F HN -0.061 nan 8.300 nan 0.000 0.573 81 G N 1.395 110.261 108.800 0.109 0.000 2.249 81 G HA2 -0.270 3.691 3.960 0.001 0.000 0.273 81 G HA3 -0.270 3.691 3.960 0.001 0.000 0.273 81 G C 0.021 174.978 174.900 0.096 0.000 1.036 81 G CA 0.146 45.298 45.100 0.088 0.000 0.824 81 G HN 0.149 nan 8.290 nan 0.000 0.504 82 V N 0.443 120.409 119.914 0.087 0.000 2.508 82 V HA 0.267 4.388 4.120 0.001 0.000 0.281 82 V C 1.393 177.519 176.094 0.053 0.000 1.041 82 V CA 0.180 62.518 62.300 0.063 0.000 1.016 82 V CB 1.486 33.317 31.823 0.014 0.000 0.984 82 V HN 0.254 nan 8.190 nan 0.000 0.478 83 K N 3.133 123.566 120.400 0.055 0.000 2.244 83 K HA 0.243 4.563 4.320 0.001 0.000 0.200 83 K C 0.369 176.998 176.600 0.048 0.000 1.052 83 K CA 0.798 57.116 56.287 0.052 0.000 0.980 83 K CB 0.286 32.816 32.500 0.050 0.000 0.838 83 K HN 0.521 nan 8.250 nan 0.000 0.481 84 K N 0.767 121.193 120.400 0.043 0.000 2.397 84 K HA 0.494 4.814 4.320 0.001 0.000 0.253 84 K C -0.611 176.010 176.600 0.036 0.000 0.932 84 K CA -0.378 55.932 56.287 0.038 0.000 0.795 84 K CB 2.416 34.934 32.500 0.029 0.000 1.159 84 K HN -0.133 nan 8.250 nan 0.000 0.424 85 I N 4.324 124.921 120.570 0.044 0.000 2.436 85 I HA 0.424 4.594 4.170 0.001 0.000 0.289 85 I C -0.618 175.529 176.117 0.050 0.000 1.010 85 I CA -0.824 60.502 61.300 0.043 0.000 1.098 85 I CB 1.537 39.566 38.000 0.048 0.000 1.266 85 I HN 0.425 nan 8.210 nan 0.000 0.434 86 I N 6.149 126.740 120.570 0.034 0.000 2.410 86 I HA 0.399 4.569 4.170 0.001 0.000 0.286 86 I C -0.093 176.044 176.117 0.033 0.000 1.009 86 I CA -0.607 60.709 61.300 0.027 0.000 1.111 86 I CB 1.779 39.772 38.000 -0.011 0.000 1.262 86 I HN 0.564 nan 8.210 nan 0.000 0.443 87 R N 6.530 127.058 120.500 0.048 0.000 2.349 87 R HA 0.638 4.979 4.340 0.001 0.000 0.299 87 R C -1.106 175.226 176.300 0.054 0.000 1.027 87 R CA -0.419 55.727 56.100 0.076 0.000 0.958 87 R CB 1.429 31.758 30.300 0.047 0.000 1.047 87 R HN 0.517 nan 8.270 nan 0.000 0.468 88 V N 1.615 121.569 119.914 0.066 0.000 2.407 88 V HA 0.917 5.038 4.120 0.001 0.000 0.291 88 V C -0.046 176.119 176.094 0.119 0.000 1.018 88 V CA -0.139 62.180 62.300 0.030 0.000 0.842 88 V CB 1.044 32.823 31.823 -0.074 0.000 0.996 88 V HN 0.966 nan 8.190 nan 0.000 0.426 89 G N 3.067 111.939 108.800 0.120 0.000 2.753 89 G HA2 0.719 4.679 3.960 0.001 0.000 0.303 89 G HA3 0.719 4.679 3.960 0.001 0.000 0.303 89 G C -1.038 173.942 174.900 0.133 0.000 1.242 89 G CA -0.324 44.870 45.100 0.157 0.000 0.810 89 G HN 0.852 nan 8.290 nan 0.000 0.515 90 S N -1.595 114.171 115.700 0.110 0.000 2.648 90 S HA 0.781 5.252 4.470 0.001 0.000 0.305 90 S C -0.387 174.253 174.600 0.068 0.000 1.094 90 S CA -0.251 58.000 58.200 0.085 0.000 0.983 90 S CB 1.256 64.501 63.200 0.075 0.000 1.101 90 S HN 1.644 nan 8.310 nan 0.000 0.514 91 C N -0.702 118.626 119.300 0.045 0.000 3.173 91 C HA 0.969 5.429 4.460 0.001 0.000 0.310 91 C C 0.227 175.210 174.990 -0.011 0.000 1.306 91 C CA -0.854 58.181 59.018 0.028 0.000 1.426 91 C CB 0.618 28.372 27.740 0.024 0.000 1.800 91 C HN 0.971 nan 8.230 nan 0.000 0.470 92 G N 0.413 109.189 108.800 -0.039 0.000 2.389 92 G HA2 0.781 4.741 3.960 0.001 0.000 0.328 92 G HA3 0.781 4.741 3.960 0.001 0.000 0.328 92 G C -0.386 174.405 174.900 -0.183 0.000 1.133 92 G CA -0.008 45.023 45.100 -0.115 0.000 0.891 92 G HN 1.713 nan 8.290 nan 0.000 0.485 93 A N 0.735 123.353 122.820 -0.337 0.000 2.325 93 A HA 0.653 4.973 4.320 0.001 0.000 0.333 93 A C 1.037 178.237 177.584 -0.641 0.000 1.155 93 A CA -0.102 51.648 52.037 -0.480 0.000 0.814 93 A CB 1.727 20.383 19.000 -0.573 0.000 1.206 93 A HN 1.515 nan 8.150 nan 0.000 0.482 94 V N 0.043 119.720 119.914 -0.396 0.000 2.908 94 V HA 0.265 4.385 4.120 0.001 0.000 0.240 94 V C 0.562 176.561 176.094 -0.157 0.000 1.117 94 V CA 0.066 62.209 62.300 -0.263 0.000 1.133 94 V CB -1.104 30.658 31.823 -0.100 0.000 0.857 94 V HN 0.498 nan 8.190 nan 0.000 0.478 95 L N 2.527 123.654 121.223 -0.160 0.000 2.534 95 L HA 0.260 4.601 4.340 0.001 0.000 0.271 95 L C -1.299 175.592 176.870 0.035 0.000 1.178 95 L CA -1.183 53.598 54.840 -0.098 0.000 0.907 95 L CB 0.476 42.367 42.059 -0.280 0.000 1.164 95 L HN 0.099 nan 8.230 nan 0.000 0.482 96 P HA -0.156 nan 4.420 nan 0.000 0.217 96 P C 0.925 178.279 177.300 0.089 0.000 1.150 96 P CA 1.388 64.565 63.100 0.128 0.000 0.832 96 P CB 0.044 31.790 31.700 0.077 0.000 0.787 97 H N -2.835 116.275 119.070 0.066 0.000 2.553 97 H HA 0.248 4.805 4.556 0.001 0.000 0.269 97 H C -0.228 175.140 175.328 0.066 0.000 1.011 97 H CA -0.189 55.885 56.048 0.043 0.000 1.150 97 H CB -0.846 28.930 29.762 0.024 0.000 1.339 97 H HN -0.130 nan 8.280 nan 0.000 0.604 98 V N 2.644 122.460 119.914 -0.165 0.000 2.328 98 V HA 0.206 4.327 4.120 0.001 0.000 0.278 98 V C -0.106 176.045 176.094 0.096 0.000 1.021 98 V CA -0.953 61.286 62.300 -0.102 0.000 0.838 98 V CB 1.144 32.847 31.823 -0.199 0.000 0.999 98 V HN 0.291 nan 8.190 nan 0.000 0.447 99 K N 3.430 123.868 120.400 0.062 0.000 2.109 99 K HA 0.592 4.913 4.320 0.001 0.000 0.243 99 K C -0.391 176.257 176.600 0.080 0.000 1.006 99 K CA -0.840 55.491 56.287 0.073 0.000 0.917 99 K CB 1.455 33.974 32.500 0.031 0.000 1.081 99 K HN 0.280 nan 8.250 nan 0.000 0.468 100 L N 1.345 122.613 121.223 0.074 0.000 2.473 100 L HA 0.122 4.462 4.340 0.001 0.000 0.268 100 L C 1.316 178.210 176.870 0.041 0.000 1.215 100 L CA 0.747 55.622 54.840 0.058 0.000 0.823 100 L CB -0.059 42.029 42.059 0.049 0.000 1.099 100 L HN 0.600 nan 8.230 nan 0.000 0.483 101 R N -1.280 119.243 120.500 0.039 0.000 3.922 101 R HA -0.180 4.160 4.340 0.001 0.000 0.447 101 R C -0.574 175.746 176.300 0.032 0.000 1.035 101 R CA 0.831 56.954 56.100 0.038 0.000 1.289 101 R CB -1.520 28.802 30.300 0.037 0.000 1.906 101 R HN 0.676 nan 8.270 nan 0.000 0.540 102 D N 0.620 121.037 120.400 0.028 0.000 2.389 102 D HA 0.210 4.851 4.640 0.001 0.000 0.247 102 D C 0.055 176.365 176.300 0.017 0.000 1.128 102 D CA 0.054 54.067 54.000 0.021 0.000 0.884 102 D CB 1.032 41.842 40.800 0.017 0.000 1.194 102 D HN -0.132 nan 8.370 nan 0.000 0.441 103 V N 3.029 122.951 119.914 0.014 0.000 2.461 103 V HA 0.236 4.356 4.120 0.001 0.000 0.275 103 V C 0.328 176.427 176.094 0.009 0.000 1.047 103 V CA -0.537 61.768 62.300 0.008 0.000 0.955 103 V CB 1.526 33.348 31.823 -0.002 0.000 0.988 103 V HN 0.219 nan 8.190 nan 0.000 0.471 104 V N 6.156 126.076 119.914 0.011 0.000 2.495 104 V HA 0.480 4.600 4.120 0.001 0.000 0.298 104 V C -0.246 175.861 176.094 0.021 0.000 1.031 104 V CA -0.575 61.735 62.300 0.016 0.000 0.871 104 V CB 1.913 33.746 31.823 0.016 0.000 0.988 104 V HN 0.584 nan 8.190 nan 0.000 0.432 105 I N 3.933 124.518 120.570 0.025 0.000 2.330 105 I HA 0.344 4.514 4.170 0.001 0.000 0.289 105 I C 1.055 177.204 176.117 0.053 0.000 1.001 105 I CA -0.042 61.275 61.300 0.030 0.000 1.193 105 I CB 1.308 39.315 38.000 0.013 0.000 1.345 105 I HN 0.740 nan 8.210 nan 0.000 0.461 106 G N 6.186 115.038 108.800 0.087 0.000 2.821 106 G HA2 0.146 4.106 3.960 0.001 0.000 0.289 106 G HA3 0.146 4.106 3.960 0.001 0.000 0.289 106 G C 1.043 176.032 174.900 0.148 0.000 0.771 106 G CA -0.377 44.805 45.100 0.136 0.000 1.908 106 G HN 0.782 nan 8.290 nan 0.000 0.539 107 M N 2.343 121.986 119.600 0.072 0.000 2.149 107 M HA 0.064 4.545 4.480 0.001 0.000 0.261 107 M C 1.041 177.329 176.300 -0.019 0.000 1.064 107 M CA 1.867 57.176 55.300 0.015 0.000 1.102 107 M CB 0.139 32.754 32.600 0.024 0.000 1.369 107 M HN 0.374 nan 8.290 nan 0.000 0.408 108 G N -0.682 108.155 108.800 0.061 0.000 2.733 108 G HA2 0.708 4.668 3.960 0.001 0.000 0.288 108 G HA3 0.708 4.668 3.960 0.001 0.000 0.288 108 G C -2.067 172.941 174.900 0.180 0.000 1.373 108 G CA -0.325 44.815 45.100 0.066 0.000 0.895 108 G HN 0.424 nan 8.290 nan 0.000 0.479 109 A N -0.469 122.449 122.820 0.165 0.000 2.476 109 A HA 0.582 4.902 4.320 0.001 0.000 0.280 109 A C -0.122 177.454 177.584 -0.012 0.000 1.081 109 A CA -0.541 51.547 52.037 0.086 0.000 0.753 109 A CB 0.227 19.254 19.000 0.044 0.000 1.248 109 A HN 1.009 nan 8.150 nan 0.000 0.424 110 C N 0.701 119.979 119.300 -0.037 0.000 2.563 110 C HA 0.910 5.370 4.460 0.001 0.000 0.358 110 C C 1.144 175.888 174.990 -0.409 0.000 1.336 110 C CA 0.012 58.973 59.018 -0.095 0.000 2.454 110 C CB 1.100 28.908 27.740 0.113 0.000 2.448 110 C HN 0.967 nan 8.230 nan 0.000 0.670 111 T N -1.213 113.052 114.554 -0.482 0.000 2.769 111 T HA 0.239 4.590 4.350 0.001 0.000 0.306 111 T C -0.115 174.313 174.700 -0.454 0.000 1.400 111 T CA -0.260 61.441 62.100 -0.666 0.000 1.007 111 T CB 1.652 70.327 68.868 -0.321 0.000 1.392 111 T HN 0.706 nan 8.240 nan 0.000 0.500 112 D N 0.554 120.741 120.400 -0.356 0.000 2.379 112 D HA 0.243 4.883 4.640 0.001 0.000 0.218 112 D C 1.050 177.321 176.300 -0.047 0.000 1.006 112 D CA 0.477 54.435 54.000 -0.071 0.000 0.893 112 D CB 0.425 41.235 40.800 0.018 0.000 1.019 112 D HN 0.419 nan 8.370 nan 0.000 0.503 113 S N -0.102 115.549 115.700 -0.082 0.000 2.580 113 S HA 0.026 4.496 4.470 0.001 0.000 0.261 113 S C 0.982 175.566 174.600 -0.027 0.000 1.366 113 S CA 0.133 58.305 58.200 -0.047 0.000 0.996 113 S CB 0.813 63.977 63.200 -0.060 0.000 0.902 113 S HN 0.007 nan 8.310 nan 0.000 0.566 114 K N 1.066 121.457 120.400 -0.015 0.000 2.358 114 K HA 0.131 4.451 4.320 0.001 0.000 0.200 114 K C 1.638 178.233 176.600 -0.009 0.000 1.030 114 K CA 0.487 56.771 56.287 -0.005 0.000 1.097 114 K CB 0.018 32.516 32.500 -0.003 0.000 0.862 114 K HN 0.608 nan 8.250 nan 0.000 0.534 115 V N -0.915 118.989 119.914 -0.018 0.000 2.324 115 V HA -0.354 3.766 4.120 0.001 0.000 0.250 115 V C 1.363 177.435 176.094 -0.036 0.000 1.060 115 V CA 2.089 64.373 62.300 -0.027 0.000 1.042 115 V CB -0.851 30.954 31.823 -0.031 0.000 0.650 115 V HN 0.342 nan 8.190 nan 0.000 0.450 116 N N 0.376 119.066 118.700 -0.016 0.000 2.244 116 N HA -0.082 4.659 4.740 0.001 0.000 0.183 116 N C 2.042 177.569 175.510 0.029 0.000 1.016 116 N CA 1.234 54.272 53.050 -0.020 0.000 0.866 116 N CB -0.237 38.316 38.487 0.110 0.000 0.980 116 N HN 0.522 nan 8.380 nan 0.000 0.430 117 R N 0.785 121.311 120.500 0.045 0.000 2.115 117 R HA 0.078 4.418 4.340 0.001 0.000 0.226 117 R C 2.055 178.362 176.300 0.011 0.000 1.100 117 R CA 0.684 56.818 56.100 0.055 0.000 0.980 117 R CB -0.144 30.178 30.300 0.038 0.000 0.875 117 R HN 0.280 nan 8.270 nan 0.000 0.445 118 I N 0.327 120.890 120.570 -0.011 0.000 2.315 118 I HA -0.226 3.944 4.170 0.001 0.000 0.248 118 I C 2.247 178.339 176.117 -0.042 0.000 1.117 118 I CA 1.299 62.581 61.300 -0.031 0.000 1.404 118 I CB -0.163 37.818 38.000 -0.031 0.000 1.071 118 I HN 0.107 nan 8.210 nan 0.000 0.419 119 R N -0.117 120.356 120.500 -0.044 0.000 2.093 119 R HA -0.060 4.281 4.340 0.001 0.000 0.224 119 R C 1.020 177.335 176.300 0.024 0.000 1.101 119 R CA 1.031 57.094 56.100 -0.062 0.000 0.979 119 R CB -0.049 30.156 30.300 -0.157 0.000 0.877 119 R HN 0.133 nan 8.270 nan 0.000 0.441 120 F N 1.874 121.731 119.950 -0.154 0.000 2.986 120 F HA 0.249 4.776 4.527 0.001 0.000 0.297 120 F C -0.166 175.552 175.800 -0.136 0.000 1.210 120 F CA -0.717 57.225 58.000 -0.096 0.000 1.346 120 F CB -0.223 38.776 39.000 -0.001 0.000 1.007 120 F HN -0.158 nan 8.300 nan 0.000 0.512 121 K N 1.232 121.508 120.400 -0.207 0.000 3.177 121 K HA -0.323 3.997 4.320 0.001 0.000 0.266 121 K C 0.143 176.451 176.600 -0.486 0.000 0.937 121 K CA 1.211 57.288 56.287 -0.349 0.000 0.702 121 K CB -1.280 30.954 32.500 -0.444 0.000 1.365 121 K HN 0.555 nan 8.250 nan 0.000 0.466 122 D N -1.010 119.260 120.400 -0.217 0.000 2.837 122 D HA -0.176 4.465 4.640 0.001 0.000 0.230 122 D C -0.219 176.064 176.300 -0.027 0.000 1.152 122 D CA 1.332 55.262 54.000 -0.116 0.000 0.736 122 D CB -0.269 40.470 40.800 -0.102 0.000 1.084 122 D HN 0.469 nan 8.370 nan 0.000 0.429 123 H N -0.343 118.816 119.070 0.149 0.000 2.649 123 H HA 0.479 5.036 4.556 0.001 0.000 0.337 123 H C -0.088 175.424 175.328 0.306 0.000 1.282 123 H CA -0.673 55.498 56.048 0.205 0.000 1.333 123 H CB 0.546 30.425 29.762 0.194 0.000 1.787 123 H HN -0.076 nan 8.280 nan 0.000 0.632 124 D N 0.977 121.617 120.400 0.400 0.000 2.365 124 D HA 0.093 4.734 4.640 0.001 0.000 0.237 124 D C -0.556 175.850 176.300 0.176 0.000 1.190 124 D CA -0.074 54.063 54.000 0.229 0.000 0.867 124 D CB -0.263 40.602 40.800 0.108 0.000 1.050 124 D HN 0.178 nan 8.370 nan 0.000 0.491 125 F N 2.405 122.294 119.950 -0.102 0.000 2.391 125 F HA 0.496 5.024 4.527 0.001 0.000 0.359 125 F C -0.044 175.616 175.800 -0.233 0.000 1.122 125 F CA -1.375 56.361 58.000 -0.439 0.000 1.120 125 F CB 0.804 39.443 39.000 -0.602 0.000 1.142 125 F HN 0.315 nan 8.300 nan 0.000 0.483 126 A N 5.988 128.300 122.820 -0.848 0.000 2.410 126 A HA 0.572 4.892 4.320 0.001 0.000 0.292 126 A C 0.200 177.221 177.584 -0.938 0.000 1.232 126 A CA -0.071 51.582 52.037 -0.640 0.000 0.893 126 A CB -0.844 17.903 19.000 -0.421 0.000 1.131 126 A HN 1.122 nan 8.150 nan 0.000 0.530 127 A N 4.226 126.748 122.820 -0.497 0.000 2.457 127 A HA 0.511 4.832 4.320 0.001 0.000 0.298 127 A C 0.368 177.889 177.584 -0.106 0.000 1.288 127 A CA -0.202 51.736 52.037 -0.165 0.000 0.956 127 A CB -0.804 18.313 19.000 0.195 0.000 1.135 127 A HN 1.166 nan 8.150 nan 0.000 0.535 128 I N -0.651 119.728 120.570 -0.318 0.000 2.910 128 I HA 0.904 5.075 4.170 0.001 0.000 0.310 128 I C 0.262 175.875 176.117 -0.840 0.000 1.043 128 I CA -1.201 59.840 61.300 -0.432 0.000 1.053 128 I CB 2.121 39.944 38.000 -0.294 0.000 1.242 128 I HN 0.468 nan 8.210 nan 0.000 0.452 129 A N 1.923 124.266 122.820 -0.794 0.000 2.242 129 A HA 0.389 4.710 4.320 0.001 0.000 0.304 129 A C -0.748 176.662 177.584 -0.291 0.000 1.100 129 A CA -0.370 51.228 52.037 -0.731 0.000 0.860 129 A CB 0.558 19.295 19.000 -0.438 0.000 1.168 129 A HN 0.859 nan 8.150 nan 0.000 0.503 130 D N -0.734 119.566 120.400 -0.167 0.000 2.348 130 D HA 0.212 4.852 4.640 0.001 0.000 0.253 130 D C 0.730 177.023 176.300 -0.012 0.000 1.161 130 D CA -0.142 53.827 54.000 -0.052 0.000 0.876 130 D CB 0.182 40.965 40.800 -0.027 0.000 1.160 130 D HN 0.354 nan 8.370 nan 0.000 0.459 131 F N 3.760 123.665 119.950 -0.075 0.000 2.065 131 F HA -0.221 4.306 4.527 0.001 0.000 0.298 131 F C 1.616 177.394 175.800 -0.037 0.000 1.112 131 F CA 1.751 59.718 58.000 -0.056 0.000 1.212 131 F CB -0.094 38.879 39.000 -0.046 0.000 0.975 131 F HN 0.464 nan 8.300 nan 0.000 0.476 132 D N 0.232 120.488 120.400 -0.239 0.000 2.149 132 D HA -0.227 4.414 4.640 0.001 0.000 0.198 132 D C 2.366 178.510 176.300 -0.260 0.000 0.990 132 D CA 1.870 55.681 54.000 -0.315 0.000 0.839 132 D CB -0.347 40.408 40.800 -0.074 0.000 0.948 132 D HN 0.408 nan 8.370 nan 0.000 0.460 133 M N 0.351 119.855 119.600 -0.159 0.000 2.175 133 M HA -0.111 4.370 4.480 0.001 0.000 0.264 133 M C 2.414 178.630 176.300 -0.140 0.000 1.063 133 M CA 0.702 55.933 55.300 -0.115 0.000 1.119 133 M CB 0.057 32.622 32.600 -0.059 0.000 1.377 133 M HN -0.128 nan 8.290 nan 0.000 0.415 134 V N -0.023 119.783 119.914 -0.180 0.000 2.358 134 V HA -0.241 3.880 4.120 0.001 0.000 0.246 134 V C 2.387 178.355 176.094 -0.211 0.000 1.047 134 V CA 1.684 63.890 62.300 -0.157 0.000 1.035 134 V CB -0.705 31.043 31.823 -0.125 0.000 0.658 134 V HN 0.443 nan 8.190 nan 0.000 0.452 135 R N 0.271 120.539 120.500 -0.386 0.000 2.070 135 R HA -0.175 4.166 4.340 0.001 0.000 0.233 135 R C 2.320 178.498 176.300 -0.203 0.000 1.137 135 R CA 1.958 57.838 56.100 -0.366 0.000 0.945 135 R CB -0.325 29.605 30.300 -0.616 0.000 0.845 135 R HN 0.520 nan 8.270 nan 0.000 0.430 136 N N 0.659 119.248 118.700 -0.186 0.000 2.061 136 N HA -0.200 4.540 4.740 0.001 0.000 0.193 136 N C 1.618 177.077 175.510 -0.085 0.000 1.030 136 N CA 1.722 54.705 53.050 -0.111 0.000 0.856 136 N CB -0.543 37.888 38.487 -0.092 0.000 1.023 136 N HN 0.308 nan 8.380 nan 0.000 0.424 137 A N 0.717 123.484 122.820 -0.089 0.000 1.902 137 A HA -0.086 4.235 4.320 0.001 0.000 0.217 137 A C 2.567 180.118 177.584 -0.056 0.000 1.181 137 A CA 1.400 53.397 52.037 -0.067 0.000 0.623 137 A CB -0.820 18.143 19.000 -0.061 0.000 0.818 137 A HN 0.117 nan 8.150 nan 0.000 0.443 138 V N 0.632 120.509 119.914 -0.062 0.000 2.261 138 V HA -0.254 3.866 4.120 0.001 0.000 0.246 138 V C 2.201 178.275 176.094 -0.035 0.000 1.047 138 V CA 2.422 64.697 62.300 -0.043 0.000 1.015 138 V CB -0.850 30.946 31.823 -0.044 0.000 0.642 138 V HN 0.507 nan 8.190 nan 0.000 0.446 139 D N 0.320 120.694 120.400 -0.044 0.000 2.144 139 D HA -0.112 4.528 4.640 0.001 0.000 0.199 139 D C 2.121 178.408 176.300 -0.022 0.000 0.984 139 D CA 1.588 55.570 54.000 -0.030 0.000 0.834 139 D CB -0.320 40.459 40.800 -0.035 0.000 0.955 139 D HN 0.457 nan 8.370 nan 0.000 0.465 140 A N 0.569 123.372 122.820 -0.028 0.000 1.968 140 A HA 0.134 4.454 4.320 0.001 0.000 0.217 140 A C 2.234 179.808 177.584 -0.017 0.000 1.169 140 A CA 1.632 53.657 52.037 -0.020 0.000 0.638 140 A CB -0.468 18.514 19.000 -0.030 0.000 0.812 140 A HN 0.215 nan 8.150 nan 0.000 0.446 141 A N 1.377 124.184 122.820 -0.023 0.000 1.855 141 A HA -0.156 4.164 4.320 0.001 0.000 0.215 141 A C 2.088 179.669 177.584 -0.006 0.000 1.191 141 A CA 1.816 53.842 52.037 -0.017 0.000 0.613 141 A CB -0.550 18.439 19.000 -0.019 0.000 0.829 141 A HN 0.650 nan 8.150 nan 0.000 0.442 142 K N -0.230 120.167 120.400 -0.005 0.000 2.280 142 K HA 0.113 4.434 4.320 0.001 0.000 0.202 142 K C 1.794 178.397 176.600 0.004 0.000 1.047 142 K CA 1.191 57.479 56.287 0.001 0.000 0.942 142 K CB -0.414 32.087 32.500 0.002 0.000 0.739 142 K HN 0.272 nan 8.250 nan 0.000 0.457 143 A N 1.177 123.999 122.820 0.003 0.000 2.067 143 A HA -0.010 4.310 4.320 0.001 0.000 0.219 143 A C 1.687 179.278 177.584 0.012 0.000 1.158 143 A CA 0.823 52.864 52.037 0.007 0.000 0.661 143 A CB -0.145 18.859 19.000 0.008 0.000 0.801 143 A HN 0.238 nan 8.150 nan 0.000 0.452 144 L N -1.102 120.127 121.223 0.011 0.000 2.628 144 L HA 0.316 4.656 4.340 0.001 0.000 0.229 144 L C 1.641 178.520 176.870 0.015 0.000 1.137 144 L CA 0.809 55.658 54.840 0.016 0.000 0.909 144 L CB -0.386 41.682 42.059 0.014 0.000 1.137 144 L HN 0.542 nan 8.230 nan 0.000 0.470 145 G N -0.121 108.686 108.800 0.012 0.000 2.168 145 G HA2 -0.296 3.664 3.960 0.001 0.000 0.263 145 G HA3 -0.296 3.664 3.960 0.001 0.000 0.263 145 G C 0.510 175.417 174.900 0.013 0.000 0.977 145 G CA 0.270 45.377 45.100 0.013 0.000 0.659 145 G HN 0.328 nan 8.290 nan 0.000 0.533 146 I N 1.290 121.866 120.570 0.010 0.000 2.396 146 I HA 0.267 4.438 4.170 0.001 0.000 0.292 146 I C -0.485 175.637 176.117 0.009 0.000 0.999 146 I CA -0.638 60.668 61.300 0.010 0.000 1.310 146 I CB 1.064 39.067 38.000 0.006 0.000 1.404 146 I HN -0.040 nan 8.210 nan 0.000 0.496 147 D N 6.581 126.989 120.400 0.013 0.000 2.317 147 D HA 0.414 5.055 4.640 0.001 0.000 0.234 147 D C -0.217 176.092 176.300 0.015 0.000 1.112 147 D CA -0.064 53.946 54.000 0.015 0.000 0.840 147 D CB 1.897 42.710 40.800 0.021 0.000 1.078 147 D HN 0.534 nan 8.370 nan 0.000 0.486 148 A N 3.459 126.286 122.820 0.011 0.000 2.312 148 A HA 0.528 4.848 4.320 0.001 0.000 0.326 148 A C 0.162 177.758 177.584 0.019 0.000 1.172 148 A CA -0.749 51.294 52.037 0.011 0.000 0.821 148 A CB 0.937 19.938 19.000 0.001 0.000 1.166 148 A HN 0.436 nan 8.150 nan 0.000 0.493 149 R N 1.493 122.006 120.500 0.022 0.000 2.215 149 R HA 0.437 4.777 4.340 0.001 0.000 0.336 149 R C -1.187 175.132 176.300 0.031 0.000 0.996 149 R CA -0.466 55.653 56.100 0.032 0.000 0.847 149 R CB 1.357 31.678 30.300 0.034 0.000 1.127 149 R HN 0.454 nan 8.270 nan 0.000 0.465 150 V N 3.104 123.038 119.914 0.033 0.000 2.461 150 V HA 0.644 4.764 4.120 0.001 0.000 0.275 150 V C 0.846 176.967 176.094 0.044 0.000 1.047 150 V CA -0.021 62.299 62.300 0.034 0.000 0.955 150 V CB 1.070 32.911 31.823 0.030 0.000 0.988 150 V HN 1.060 nan 8.190 nan 0.000 0.471 151 G N 4.167 112.996 108.800 0.048 0.000 2.450 151 G HA2 0.214 4.175 3.960 0.001 0.000 0.273 151 G HA3 0.214 4.175 3.960 0.001 0.000 0.273 151 G C -1.385 173.554 174.900 0.064 0.000 1.221 151 G CA -0.712 44.420 45.100 0.055 0.000 0.900 151 G HN 0.440 nan 8.290 nan 0.000 0.483 152 N N 0.350 119.093 118.700 0.072 0.000 2.455 152 N HA 0.651 5.391 4.740 0.001 0.000 0.280 152 N C -0.264 175.305 175.510 0.097 0.000 1.055 152 N CA -0.202 52.899 53.050 0.086 0.000 0.961 152 N CB 1.272 39.815 38.487 0.093 0.000 1.121 152 N HN 0.403 nan 8.380 nan 0.000 0.476 153 L N 1.199 122.484 121.223 0.104 0.000 2.331 153 L HA 0.579 4.919 4.340 0.001 0.000 0.268 153 L C -0.638 176.324 176.870 0.152 0.000 1.015 153 L CA -0.978 53.926 54.840 0.106 0.000 0.807 153 L CB 1.149 43.246 42.059 0.063 0.000 1.293 153 L HN 0.394 nan 8.230 nan 0.000 0.451 154 F N 0.041 119.994 119.950 0.005 0.000 2.539 154 F HA 0.380 4.908 4.527 0.000 0.000 0.328 154 F C -0.432 175.360 175.800 -0.013 0.000 1.148 154 F CA -0.384 57.615 58.000 -0.001 0.000 0.940 154 F CB 1.633 40.636 39.000 0.005 0.000 1.194 154 F HN 0.205 nan 8.300 nan 0.000 0.438 155 S N 5.402 120.798 115.700 -0.506 0.000 2.399 155 S HA 0.704 5.174 4.470 0.001 0.000 0.301 155 S C 0.045 174.393 174.600 -0.419 0.000 1.093 155 S CA -0.515 57.485 58.200 -0.333 0.000 1.077 155 S CB 0.662 63.694 63.200 -0.280 0.000 0.980 155 S HN 0.784 nan 8.310 nan 0.000 0.494 156 A N 2.418 125.187 122.820 -0.086 0.000 2.293 156 A HA 0.497 4.818 4.320 0.001 0.000 0.302 156 A C 0.659 178.258 177.584 0.025 0.000 1.119 156 A CA -0.523 51.546 52.037 0.054 0.000 0.823 156 A CB 0.430 19.566 19.000 0.226 0.000 1.097 156 A HN 0.645 nan 8.150 nan 0.000 0.491 157 D N -0.181 120.242 120.400 0.039 0.000 2.259 157 D HA 0.092 4.733 4.640 0.001 0.000 0.216 157 D C -0.199 176.153 176.300 0.086 0.000 0.961 157 D CA 1.046 55.070 54.000 0.041 0.000 0.878 157 D CB 0.084 40.901 40.800 0.029 0.000 1.009 157 D HN 0.271 nan 8.370 nan 0.000 0.490 158 L N 1.522 122.806 121.223 0.102 0.000 2.262 158 L HA 0.199 4.540 4.340 0.001 0.000 0.288 158 L C 0.680 177.631 176.870 0.136 0.000 1.035 158 L CA -0.349 54.573 54.840 0.137 0.000 0.820 158 L CB 0.810 42.943 42.059 0.123 0.000 1.204 158 L HN -0.081 nan 8.230 nan 0.000 0.424 159 F N 3.932 123.869 119.950 -0.022 0.000 2.216 159 F HA -0.154 4.373 4.527 0.000 0.000 0.300 159 F C 0.433 176.053 175.800 -0.300 0.000 1.085 159 F CA 1.294 59.180 58.000 -0.190 0.000 1.326 159 F CB 0.132 38.932 39.000 -0.332 0.000 1.027 159 F HN 0.391 nan 8.300 nan 0.000 0.497 160 Y N 0.662 121.108 120.300 0.244 0.000 2.902 160 Y HA 0.294 4.845 4.550 0.001 0.000 0.353 160 Y C 0.419 176.371 175.900 0.088 0.000 1.116 160 Y CA -0.839 57.353 58.100 0.154 0.000 1.222 160 Y CB 0.120 38.700 38.460 0.200 0.000 1.302 160 Y HN -0.211 nan 8.280 nan 0.000 0.590 161 S N 3.379 119.156 115.700 0.128 0.000 2.548 161 S HA 0.201 4.671 4.470 0.001 0.000 0.277 161 S C -0.958 173.680 174.600 0.063 0.000 1.315 161 S CA -1.088 57.149 58.200 0.062 0.000 1.050 161 S CB 0.658 63.828 63.200 -0.051 0.000 0.918 161 S HN 0.509 nan 8.310 nan 0.000 0.497 162 P HA 0.187 nan 4.420 nan 0.000 0.255 162 P C -0.521 176.784 177.300 0.008 0.000 1.248 162 P CA 0.177 63.302 63.100 0.041 0.000 0.807 162 P CB -0.014 31.711 31.700 0.041 0.000 1.150 163 D N 0.215 120.594 120.400 -0.036 0.000 2.505 163 D HA 0.313 4.953 4.640 0.001 0.000 0.242 163 D C 1.582 177.796 176.300 -0.143 0.000 1.136 163 D CA -0.486 53.470 54.000 -0.074 0.000 0.954 163 D CB 0.115 40.862 40.800 -0.088 0.000 1.002 163 D HN -0.057 nan 8.370 nan 0.000 0.512 164 G N 2.308 111.077 108.800 -0.052 0.000 2.440 164 G HA2 -0.298 3.662 3.960 0.001 0.000 0.218 164 G HA3 -0.298 3.662 3.960 0.001 0.000 0.218 164 G C 1.208 176.088 174.900 -0.033 0.000 1.154 164 G CA 0.779 45.881 45.100 0.004 0.000 0.767 164 G HN 0.617 nan 8.290 nan 0.000 0.552 165 E N -0.169 120.010 120.200 -0.036 0.000 2.333 165 E HA -0.209 4.141 4.350 0.001 0.000 0.200 165 E C 2.199 178.744 176.600 -0.090 0.000 1.010 165 E CA 1.176 57.560 56.400 -0.027 0.000 0.841 165 E CB -0.377 29.314 29.700 -0.016 0.000 0.757 165 E HN 0.405 nan 8.360 nan 0.000 0.508 166 M N 0.723 120.182 119.600 -0.236 0.000 2.279 166 M HA -0.049 4.431 4.480 0.001 0.000 0.264 166 M C 1.348 177.439 176.300 -0.348 0.000 1.062 166 M CA 1.141 56.243 55.300 -0.331 0.000 1.099 166 M CB -0.473 31.847 32.600 -0.467 0.000 1.394 166 M HN 0.062 nan 8.290 nan 0.000 0.426 167 F N 0.098 119.965 119.950 -0.139 0.000 2.171 167 F HA -0.184 4.344 4.527 0.001 0.000 0.300 167 F C 2.244 177.983 175.800 -0.102 0.000 1.090 167 F CA 1.255 59.167 58.000 -0.146 0.000 1.293 167 F CB -1.088 37.841 39.000 -0.118 0.000 1.013 167 F HN 0.195 nan 8.300 nan 0.000 0.486 168 D N 0.065 120.523 120.400 0.096 0.000 2.117 168 D HA -0.119 4.522 4.640 0.001 0.000 0.198 168 D C 2.540 178.854 176.300 0.022 0.000 0.982 168 D CA 1.246 55.275 54.000 0.048 0.000 0.828 168 D CB -0.338 40.484 40.800 0.036 0.000 0.967 168 D HN 0.104 nan 8.370 nan 0.000 0.464 169 V N 1.246 121.170 119.914 0.015 0.000 2.295 169 V HA -0.253 3.867 4.120 0.001 0.000 0.246 169 V C 2.613 178.777 176.094 0.118 0.000 1.049 169 V CA 1.320 63.665 62.300 0.076 0.000 1.024 169 V CB -0.443 31.410 31.823 0.050 0.000 0.648 169 V HN 0.195 nan 8.190 nan 0.000 0.447 170 M N -0.383 119.219 119.600 0.002 0.000 2.108 170 M HA -0.245 4.236 4.480 0.001 0.000 0.261 170 M C 2.326 178.656 176.300 0.050 0.000 1.066 170 M CA 2.176 57.474 55.300 -0.003 0.000 1.107 170 M CB -0.515 32.006 32.600 -0.132 0.000 1.356 170 M HN 0.431 nan 8.290 nan 0.000 0.406 171 E N 0.748 120.962 120.200 0.023 0.000 2.077 171 E HA -0.249 4.101 4.350 0.001 0.000 0.193 171 E C 1.989 178.572 176.600 -0.028 0.000 0.989 171 E CA 1.319 57.724 56.400 0.007 0.000 0.800 171 E CB 0.014 29.719 29.700 0.007 0.000 0.746 171 E HN 0.362 nan 8.360 nan 0.000 0.452 172 K N -0.448 119.895 120.400 -0.094 0.000 2.103 172 K HA -0.181 4.139 4.320 0.001 0.000 0.207 172 K C 1.049 177.381 176.600 -0.446 0.000 1.048 172 K CA 1.458 57.572 56.287 -0.288 0.000 0.930 172 K CB -0.098 32.152 32.500 -0.417 0.000 0.716 172 K HN 0.217 nan 8.250 nan 0.000 0.444 173 Y N -0.115 120.196 120.300 0.018 0.000 2.493 173 Y HA 0.250 4.800 4.550 0.001 0.000 0.275 173 Y C 0.974 176.895 175.900 0.036 0.000 1.183 173 Y CA 0.195 58.310 58.100 0.026 0.000 1.258 173 Y CB 0.670 39.145 38.460 0.026 0.000 1.108 173 Y HN 0.262 nan 8.280 nan 0.000 0.521 174 G N 1.797 110.652 108.800 0.091 0.000 2.295 174 G HA2 -0.328 3.632 3.960 0.001 0.000 0.287 174 G HA3 -0.328 3.632 3.960 0.001 0.000 0.287 174 G C 0.096 175.051 174.900 0.092 0.000 1.055 174 G CA 0.296 45.451 45.100 0.091 0.000 0.922 174 G HN 0.519 nan 8.290 nan 0.000 0.503 175 I N -2.252 118.373 120.570 0.092 0.000 2.556 175 I HA 0.497 4.667 4.170 0.001 0.000 0.284 175 I C 1.487 177.628 176.117 0.039 0.000 1.114 175 I CA -0.604 60.750 61.300 0.090 0.000 1.418 175 I CB 0.582 38.655 38.000 0.123 0.000 1.394 175 I HN 0.013 nan 8.210 nan 0.000 0.552 176 L N 5.047 126.291 121.223 0.036 0.000 2.109 176 L HA 0.302 4.642 4.340 0.001 0.000 0.207 176 L C 1.284 178.136 176.870 -0.031 0.000 1.086 176 L CA 0.772 55.607 54.840 -0.009 0.000 0.760 176 L CB -0.847 41.218 42.059 0.009 0.000 0.910 176 L HN 0.939 nan 8.230 nan 0.000 0.437 177 G N -0.838 107.969 108.800 0.012 0.000 2.720 177 G HA2 0.448 4.409 3.960 0.001 0.000 0.295 177 G HA3 0.448 4.409 3.960 0.001 0.000 0.295 177 G C -2.003 172.939 174.900 0.069 0.000 1.437 177 G CA -0.313 44.790 45.100 0.005 0.000 0.886 177 G HN -0.247 nan 8.290 nan 0.000 0.509 178 V N 0.905 120.860 119.914 0.069 0.000 2.384 178 V HA 0.840 4.960 4.120 0.001 0.000 0.287 178 V C -0.159 176.002 176.094 0.112 0.000 1.020 178 V CA -0.289 62.105 62.300 0.158 0.000 0.850 178 V CB 0.885 32.819 31.823 0.185 0.000 0.987 178 V HN 1.073 nan 8.190 nan 0.000 0.436 179 E N 5.872 126.140 120.200 0.113 0.000 2.489 179 E HA 0.601 4.952 4.350 0.001 0.000 0.201 179 E C -0.249 176.393 176.600 0.070 0.000 0.752 179 E CA -0.753 55.696 56.400 0.083 0.000 0.948 179 E CB 1.263 30.994 29.700 0.053 0.000 1.871 179 E HN 0.448 nan 8.360 nan 0.000 0.383 180 M N 0.257 119.882 119.600 0.042 0.000 2.511 180 M HA 0.251 4.731 4.480 0.001 0.000 0.387 180 M C -0.217 176.052 176.300 -0.052 0.000 1.112 180 M CA 0.018 55.328 55.300 0.017 0.000 0.921 180 M CB 0.948 33.597 32.600 0.081 0.000 1.501 180 M HN 0.651 nan 8.290 nan 0.000 0.538 181 E N -1.343 118.787 120.200 -0.116 0.000 2.581 181 E HA 0.243 4.593 4.350 0.001 0.000 0.195 181 E C 1.015 177.439 176.600 -0.294 0.000 0.936 181 E CA 0.652 56.933 56.400 -0.199 0.000 1.387 181 E CB -0.377 29.166 29.700 -0.261 0.000 1.424 181 E HN 0.166 nan 8.360 nan 0.000 0.742 182 A N 2.273 124.900 122.820 -0.322 0.000 1.873 182 A HA -0.036 4.285 4.320 0.001 0.000 0.218 182 A C 2.512 179.638 177.584 -0.763 0.000 1.193 182 A CA 2.955 54.645 52.037 -0.578 0.000 0.629 182 A CB -0.922 17.802 19.000 -0.460 0.000 0.826 182 A HN 0.399 nan 8.150 nan 0.000 0.447 183 A N -0.750 121.828 122.820 -0.403 0.000 1.940 183 A HA 0.068 4.388 4.320 0.001 0.000 0.219 183 A C 2.413 179.935 177.584 -0.103 0.000 1.176 183 A CA 2.126 54.049 52.037 -0.190 0.000 0.631 183 A CB -1.388 17.534 19.000 -0.130 0.000 0.814 183 A HN 0.800 nan 8.150 nan 0.000 0.446 184 G N -0.105 108.605 108.800 -0.150 0.000 2.404 184 G HA2 -0.152 3.808 3.960 0.001 0.000 0.215 184 G HA3 -0.152 3.808 3.960 0.001 0.000 0.215 184 G C 1.512 176.379 174.900 -0.056 0.000 1.174 184 G CA 1.020 46.070 45.100 -0.084 0.000 0.780 184 G HN 0.480 nan 8.290 nan 0.000 0.537 185 I N -0.223 120.260 120.570 -0.144 0.000 2.286 185 I HA -0.182 3.989 4.170 0.001 0.000 0.248 185 I C 2.389 178.584 176.117 0.130 0.000 1.115 185 I CA 0.841 62.102 61.300 -0.067 0.000 1.392 185 I CB -0.235 37.664 38.000 -0.167 0.000 1.065 185 I HN 0.105 nan 8.210 nan 0.000 0.418 186 Y N 0.918 121.239 120.300 0.036 0.000 2.263 186 Y HA -0.051 4.499 4.550 0.001 0.000 0.292 186 Y C 2.633 178.620 175.900 0.144 0.000 1.130 186 Y CA 0.709 58.857 58.100 0.080 0.000 1.179 186 Y CB -1.574 36.924 38.460 0.064 0.000 0.998 186 Y HN 0.100 nan 8.280 nan 0.000 0.532 187 G N -0.326 108.639 108.800 0.273 0.000 2.421 187 G HA2 -0.194 3.767 3.960 0.001 0.000 0.216 187 G HA3 -0.194 3.767 3.960 0.001 0.000 0.216 187 G C 1.910 176.850 174.900 0.068 0.000 1.171 187 G CA 1.345 46.512 45.100 0.112 0.000 0.775 187 G HN 0.270 nan 8.290 nan 0.000 0.543 188 V N 1.619 121.611 119.914 0.131 0.000 2.392 188 V HA -0.168 3.952 4.120 0.001 0.000 0.249 188 V C 3.318 179.592 176.094 0.301 0.000 1.059 188 V CA 2.081 64.531 62.300 0.249 0.000 1.051 188 V CB -0.822 31.117 31.823 0.192 0.000 0.658 188 V HN 0.493 nan 8.190 nan 0.000 0.455 189 A N -0.108 122.843 122.820 0.218 0.000 1.877 189 A HA -0.091 4.230 4.320 0.001 0.000 0.216 189 A C 2.432 180.109 177.584 0.156 0.000 1.186 189 A CA 2.045 54.199 52.037 0.195 0.000 0.620 189 A CB -0.794 18.316 19.000 0.182 0.000 0.822 189 A HN 0.565 nan 8.150 nan 0.000 0.443 190 A N -0.437 122.466 122.820 0.137 0.000 1.902 190 A HA -0.175 4.145 4.320 0.001 0.000 0.217 190 A C 2.048 179.623 177.584 -0.014 0.000 1.181 190 A CA 1.812 53.905 52.037 0.094 0.000 0.623 190 A CB -0.541 18.573 19.000 0.192 0.000 0.818 190 A HN 0.676 nan 8.150 nan 0.000 0.443 191 E N -1.275 118.857 120.200 -0.112 0.000 2.077 191 E HA -0.151 4.200 4.350 0.001 0.000 0.193 191 E C 0.812 177.134 176.600 -0.465 0.000 0.989 191 E CA 1.187 57.371 56.400 -0.359 0.000 0.800 191 E CB -0.130 29.235 29.700 -0.559 0.000 0.746 191 E HN 0.637 nan 8.360 nan 0.000 0.452 192 F N -0.219 119.734 119.950 0.004 0.000 2.641 192 F HA 0.340 4.868 4.527 0.001 0.000 0.302 192 F C 0.884 176.695 175.800 0.019 0.000 1.098 192 F CA 0.290 58.296 58.000 0.010 0.000 1.318 192 F CB 1.050 40.055 39.000 0.009 0.000 1.035 192 F HN 0.063 nan 8.300 nan 0.000 0.551 193 G N 1.597 110.476 108.800 0.131 0.000 2.374 193 G HA2 0.049 4.009 3.960 0.001 0.000 0.289 193 G HA3 0.049 4.009 3.960 0.001 0.000 0.289 193 G C -0.110 174.856 174.900 0.109 0.000 1.004 193 G CA 0.109 45.269 45.100 0.100 0.000 1.292 193 G HN 0.743 nan 8.290 nan 0.000 0.502 194 A N 0.756 123.644 122.820 0.113 0.000 2.530 194 A HA 0.954 5.274 4.320 0.001 0.000 0.288 194 A C -0.097 177.535 177.584 0.080 0.000 1.172 194 A CA -0.843 51.251 52.037 0.094 0.000 0.733 194 A CB 1.303 20.363 19.000 0.101 0.000 1.320 194 A HN 0.543 nan 8.150 nan 0.000 0.419 195 K N -0.025 120.414 120.400 0.065 0.000 2.182 195 K HA 0.722 5.043 4.320 0.001 0.000 0.262 195 K C -0.498 176.140 176.600 0.064 0.000 0.957 195 K CA -0.272 56.045 56.287 0.050 0.000 0.842 195 K CB 2.135 34.654 32.500 0.033 0.000 1.099 195 K HN 0.895 nan 8.250 nan 0.000 0.438 196 A N 2.343 125.205 122.820 0.069 0.000 2.527 196 A HA 0.854 5.174 4.320 0.001 0.000 0.293 196 A C -1.896 175.777 177.584 0.148 0.000 1.117 196 A CA -0.710 51.411 52.037 0.141 0.000 0.723 196 A CB 1.511 20.672 19.000 0.268 0.000 1.313 196 A HN 0.554 nan 8.150 nan 0.000 0.411 197 L N -0.213 121.144 121.223 0.223 0.000 2.545 197 L HA 0.732 5.072 4.340 0.001 0.000 0.258 197 L C -1.108 175.878 176.870 0.193 0.000 0.942 197 L CA 0.292 55.256 54.840 0.208 0.000 0.855 197 L CB 2.378 44.477 42.059 0.066 0.000 1.374 197 L HN 0.677 nan 8.230 nan 0.000 0.411 198 T N 5.624 120.300 114.554 0.204 0.000 2.809 198 T HA 0.697 5.047 4.350 0.001 0.000 0.284 198 T C -0.534 174.203 174.700 0.063 0.000 0.992 198 T CA -0.134 62.014 62.100 0.081 0.000 0.957 198 T CB 0.826 69.682 68.868 -0.019 0.000 0.942 198 T HN 0.445 nan 8.240 nan 0.000 0.439 199 I N 2.329 122.917 120.570 0.030 0.000 2.433 199 I HA 0.567 4.738 4.170 0.001 0.000 0.292 199 I C -0.308 175.819 176.117 0.017 0.000 1.001 199 I CA -0.736 60.572 61.300 0.012 0.000 1.119 199 I CB 1.521 39.507 38.000 -0.023 0.000 1.289 199 I HN 0.533 nan 8.210 nan 0.000 0.438 200 C N 3.126 122.439 119.300 0.022 0.000 2.889 200 C HA 0.679 5.140 4.460 0.001 0.000 0.307 200 C C 0.161 175.170 174.990 0.031 0.000 1.251 200 C CA -0.347 58.693 59.018 0.036 0.000 1.593 200 C CB 2.355 30.118 27.740 0.038 0.000 2.104 200 C HN 0.708 nan 8.230 nan 0.000 0.476 201 T N 1.573 116.157 114.554 0.049 0.000 2.812 201 T HA 0.355 4.705 4.350 0.001 0.000 0.282 201 T C -0.375 174.351 174.700 0.043 0.000 0.990 201 T CA -0.265 61.864 62.100 0.048 0.000 0.960 201 T CB 1.198 70.112 68.868 0.076 0.000 0.948 201 T HN 0.442 nan 8.240 nan 0.000 0.438 202 V N 4.206 124.135 119.914 0.025 0.000 2.400 202 V HA 0.030 4.150 4.120 0.001 0.000 0.263 202 V C 1.266 177.375 176.094 0.024 0.000 1.026 202 V CA 0.478 62.784 62.300 0.009 0.000 1.077 202 V CB 0.183 32.003 31.823 -0.004 0.000 1.054 202 V HN 1.040 nan 8.190 nan 0.000 0.477 203 S N 2.682 118.396 115.700 0.024 0.000 2.458 203 S HA 0.053 4.523 4.470 0.001 0.000 0.223 203 S C 0.549 175.164 174.600 0.026 0.000 1.019 203 S CA 0.369 58.587 58.200 0.030 0.000 0.937 203 S CB -0.031 63.190 63.200 0.034 0.000 0.788 203 S HN 1.003 nan 8.310 nan 0.000 0.511 204 D N -0.594 119.812 120.400 0.009 0.000 2.654 204 D HA 0.122 4.762 4.640 0.001 0.000 0.231 204 D C -1.600 174.682 176.300 -0.030 0.000 1.239 204 D CA -0.527 53.479 54.000 0.010 0.000 0.790 204 D CB 1.008 41.815 40.800 0.011 0.000 1.480 204 D HN 0.005 nan 8.370 nan 0.000 0.442 205 H N 1.694 120.693 119.070 -0.117 0.000 2.476 205 H HA 0.193 4.749 4.556 0.001 0.000 0.328 205 H C 1.061 176.198 175.328 -0.319 0.000 1.073 205 H CA -0.567 55.370 56.048 -0.185 0.000 1.229 205 H CB 1.541 31.207 29.762 -0.159 0.000 1.432 205 H HN 0.331 nan 8.280 nan 0.000 0.477 206 I N 3.318 123.670 120.570 -0.363 0.000 2.286 206 I HA -0.226 3.944 4.170 0.001 0.000 0.248 206 I C 2.199 177.968 176.117 -0.580 0.000 1.115 206 I CA 1.000 61.992 61.300 -0.514 0.000 1.392 206 I CB -0.397 37.184 38.000 -0.698 0.000 1.065 206 I HN 0.509 nan 8.210 nan 0.000 0.418 207 R N 1.066 121.425 120.500 -0.236 0.000 2.036 207 R HA 0.024 4.364 4.340 0.001 0.000 0.216 207 R C 1.106 177.234 176.300 -0.287 0.000 1.241 207 R CA 1.188 57.178 56.100 -0.183 0.000 0.964 207 R CB -1.632 28.691 30.300 0.038 0.000 0.828 207 R HN 0.363 nan 8.270 nan 0.000 0.468 208 T N 1.501 115.944 114.554 -0.184 0.000 3.826 208 T HA 0.080 4.431 4.350 0.001 0.000 0.239 208 T C -0.176 174.454 174.700 -0.118 0.000 1.007 208 T CA -0.209 61.773 62.100 -0.198 0.000 1.171 208 T CB -1.239 67.409 68.868 -0.366 0.000 1.153 208 T HN 0.157 nan 8.240 nan 0.000 0.854 209 H N 2.043 121.100 119.070 -0.021 0.000 3.237 209 H HA 0.273 4.829 4.556 0.001 0.000 0.270 209 H C 0.529 175.853 175.328 -0.007 0.000 0.900 209 H CA 0.890 56.933 56.048 -0.009 0.000 1.415 209 H CB 0.022 29.774 29.762 -0.017 0.000 1.484 209 H HN 0.743 nan 8.280 nan 0.000 0.540 210 E N 2.627 122.878 120.200 0.086 0.000 2.431 210 E HA 0.137 4.487 4.350 0.001 0.000 0.287 210 E C -1.399 175.230 176.600 0.048 0.000 1.032 210 E CA -0.728 55.706 56.400 0.055 0.000 0.839 210 E CB 1.240 30.954 29.700 0.024 0.000 1.218 210 E HN 0.619 nan 8.360 nan 0.000 0.424 211 Q N 0.941 120.766 119.800 0.041 0.000 2.297 211 Q HA 0.442 4.783 4.340 0.001 0.000 0.269 211 Q C -0.717 175.299 176.000 0.027 0.000 1.051 211 Q CA -0.990 54.834 55.803 0.035 0.000 0.869 211 Q CB 2.135 30.894 28.738 0.035 0.000 1.346 211 Q HN 0.633 nan 8.270 nan 0.000 0.457 212 T N -0.500 114.069 114.554 0.025 0.000 2.884 212 T HA 0.152 4.502 4.350 0.001 0.000 0.298 212 T C 0.183 174.892 174.700 0.015 0.000 0.998 212 T CA -0.618 61.495 62.100 0.022 0.000 1.124 212 T CB 0.494 69.379 68.868 0.027 0.000 0.931 212 T HN 0.369 nan 8.240 nan 0.000 0.531 213 T N 3.384 117.947 114.554 0.014 0.000 2.784 213 T HA 0.328 4.679 4.350 0.001 0.000 0.291 213 T C 1.843 176.545 174.700 0.005 0.000 0.942 213 T CA 0.053 62.158 62.100 0.009 0.000 1.161 213 T CB 0.220 69.094 68.868 0.010 0.000 0.885 213 T HN 0.822 nan 8.240 nan 0.000 0.534 214 A N 4.530 127.347 122.820 -0.005 0.000 1.941 214 A HA -0.318 4.002 4.320 0.001 0.000 0.233 214 A C 2.542 180.120 177.584 -0.010 0.000 1.649 214 A CA 2.780 54.807 52.037 -0.017 0.000 0.726 214 A CB -1.416 17.571 19.000 -0.023 0.000 0.843 214 A HN 1.015 nan 8.150 nan 0.000 0.511 215 A N -1.141 121.679 122.820 0.001 0.000 1.845 215 A HA -0.193 4.128 4.320 0.001 0.000 0.215 215 A C 1.914 179.513 177.584 0.026 0.000 1.195 215 A CA 1.831 53.875 52.037 0.012 0.000 0.616 215 A CB -0.699 18.309 19.000 0.013 0.000 0.832 215 A HN 0.699 nan 8.150 nan 0.000 0.443 216 E N -0.962 119.254 120.200 0.026 0.000 2.204 216 E HA -0.192 4.158 4.350 0.001 0.000 0.195 216 E C 2.214 178.843 176.600 0.047 0.000 0.990 216 E CA 1.008 57.430 56.400 0.037 0.000 0.821 216 E CB -0.150 29.568 29.700 0.030 0.000 0.750 216 E HN 0.622 nan 8.360 nan 0.000 0.477 217 R N 0.914 121.435 120.500 0.034 0.000 2.070 217 R HA -0.155 4.185 4.340 0.001 0.000 0.233 217 R C 2.360 178.702 176.300 0.069 0.000 1.137 217 R CA 1.321 57.444 56.100 0.038 0.000 0.945 217 R CB 0.044 30.344 30.300 0.001 0.000 0.845 217 R HN 0.058 nan 8.270 nan 0.000 0.430 218 Q N -0.262 119.565 119.800 0.045 0.000 2.224 218 Q HA -0.091 4.249 4.340 0.001 0.000 0.203 218 Q C 1.784 177.895 176.000 0.184 0.000 0.970 218 Q CA 1.866 57.719 55.803 0.085 0.000 0.865 218 Q CB 0.143 28.884 28.738 0.006 0.000 0.922 218 Q HN 0.456 nan 8.270 nan 0.000 0.445 219 T N 0.241 114.874 114.554 0.131 0.000 2.701 219 T HA -0.119 4.232 4.350 0.001 0.000 0.263 219 T C 1.930 176.713 174.700 0.138 0.000 1.040 219 T CA 2.033 64.212 62.100 0.131 0.000 1.147 219 T CB -0.506 68.413 68.868 0.086 0.000 0.865 219 T HN 0.529 nan 8.240 nan 0.000 0.426 220 T N 0.848 115.475 114.554 0.121 0.000 2.833 220 T HA -0.073 4.278 4.350 0.001 0.000 0.269 220 T C 1.721 176.495 174.700 0.123 0.000 1.054 220 T CA 0.752 62.914 62.100 0.102 0.000 1.135 220 T CB -0.783 68.135 68.868 0.083 0.000 0.869 220 T HN 0.290 nan 8.240 nan 0.000 0.466 221 F N 3.011 122.982 119.950 0.035 0.000 2.134 221 F HA -0.012 4.515 4.527 0.001 0.000 0.299 221 F C 1.936 177.768 175.800 0.053 0.000 1.097 221 F CA 1.172 59.191 58.000 0.031 0.000 1.264 221 F CB -0.700 38.313 39.000 0.022 0.000 1.001 221 F HN 0.177 nan 8.300 nan 0.000 0.479 222 N N -0.231 118.546 118.700 0.129 0.000 2.244 222 N HA -0.175 4.566 4.740 0.001 0.000 0.183 222 N C 1.225 176.721 175.510 -0.024 0.000 1.016 222 N CA 0.950 54.072 53.050 0.119 0.000 0.866 222 N CB -0.170 38.572 38.487 0.425 0.000 0.980 222 N HN 0.292 nan 8.380 nan 0.000 0.430 223 D N 1.218 121.617 120.400 -0.000 0.000 2.117 223 D HA -0.165 4.475 4.640 0.001 0.000 0.197 223 D C 1.892 178.124 176.300 -0.113 0.000 0.987 223 D CA 0.797 54.783 54.000 -0.022 0.000 0.829 223 D CB -0.143 40.662 40.800 0.009 0.000 0.961 223 D HN 0.293 nan 8.370 nan 0.000 0.460 224 M N 0.409 119.906 119.600 -0.172 0.000 2.086 224 M HA -0.168 4.313 4.480 0.001 0.000 0.261 224 M C 1.749 177.845 176.300 -0.340 0.000 1.067 224 M CA 1.292 56.458 55.300 -0.223 0.000 1.116 224 M CB 0.101 32.568 32.600 -0.222 0.000 1.348 224 M HN -0.118 nan 8.290 nan 0.000 0.407 225 I N 0.670 120.913 120.570 -0.545 0.000 2.163 225 I HA -0.290 3.881 4.170 0.001 0.000 0.243 225 I C 2.372 178.138 176.117 -0.584 0.000 1.085 225 I CA 1.443 62.326 61.300 -0.696 0.000 1.347 225 I CB -1.779 35.542 38.000 -1.132 0.000 1.044 225 I HN 0.327 nan 8.210 nan 0.000 0.408 226 K N 0.940 121.076 120.400 -0.441 0.000 2.032 226 K HA -0.110 4.211 4.320 0.001 0.000 0.209 226 K C 2.179 178.672 176.600 -0.179 0.000 1.048 226 K CA 1.289 57.440 56.287 -0.226 0.000 0.927 226 K CB -0.504 31.983 32.500 -0.023 0.000 0.712 226 K HN 0.349 nan 8.250 nan 0.000 0.441 227 I N 0.662 121.137 120.570 -0.159 0.000 2.208 227 I HA -0.313 3.857 4.170 0.001 0.000 0.245 227 I C 2.414 178.448 176.117 -0.138 0.000 1.097 227 I CA 1.270 62.501 61.300 -0.115 0.000 1.363 227 I CB -0.390 37.552 38.000 -0.097 0.000 1.051 227 I HN 0.086 nan 8.210 nan 0.000 0.413 228 A N 1.215 123.917 122.820 -0.196 0.000 1.845 228 A HA -0.172 4.148 4.320 0.001 0.000 0.215 228 A C 2.279 179.741 177.584 -0.204 0.000 1.195 228 A CA 1.449 53.374 52.037 -0.187 0.000 0.616 228 A CB -1.023 17.845 19.000 -0.220 0.000 0.832 228 A HN 0.361 nan 8.150 nan 0.000 0.443 229 L N -0.543 120.483 121.223 -0.328 0.000 2.043 229 L HA -0.224 4.116 4.340 0.001 0.000 0.212 229 L C 2.666 179.417 176.870 -0.199 0.000 1.075 229 L CA 1.511 56.093 54.840 -0.430 0.000 0.752 229 L CB -0.663 40.801 42.059 -0.991 0.000 0.891 229 L HN 0.376 nan 8.230 nan 0.000 0.432 230 E N 0.013 120.147 120.200 -0.109 0.000 2.106 230 E HA -0.158 4.193 4.350 0.001 0.000 0.192 230 E C 2.431 179.029 176.600 -0.003 0.000 0.984 230 E CA 1.545 57.957 56.400 0.021 0.000 0.806 230 E CB -0.205 29.512 29.700 0.028 0.000 0.750 230 E HN 0.581 nan 8.360 nan 0.000 0.458 231 S N 0.590 116.263 115.700 -0.045 0.000 2.382 231 S HA -0.118 4.352 4.470 0.001 0.000 0.228 231 S C 2.286 176.868 174.600 -0.030 0.000 1.027 231 S CA 1.313 59.487 58.200 -0.043 0.000 0.991 231 S CB -0.683 62.480 63.200 -0.061 0.000 0.823 231 S HN 0.043 nan 8.310 nan 0.000 0.469 232 V N 1.787 121.682 119.914 -0.031 0.000 2.287 232 V HA -0.134 3.987 4.120 0.001 0.000 0.248 232 V C 2.614 178.719 176.094 0.019 0.000 1.053 232 V CA 1.704 63.999 62.300 -0.009 0.000 1.027 232 V CB -0.983 30.833 31.823 -0.013 0.000 0.646 232 V HN 0.353 nan 8.190 nan 0.000 0.447 233 L N -0.858 120.393 121.223 0.046 0.000 2.012 233 L HA -0.170 4.170 4.340 0.001 0.000 0.210 233 L C 2.225 179.116 176.870 0.035 0.000 1.073 233 L CA 1.722 56.602 54.840 0.065 0.000 0.748 233 L CB -1.054 41.071 42.059 0.108 0.000 0.891 233 L HN 0.290 nan 8.230 nan 0.000 0.431 234 L N -0.599 120.637 121.223 0.021 0.000 2.275 234 L HA -0.019 4.321 4.340 0.001 0.000 0.215 234 L C 2.173 179.040 176.870 -0.004 0.000 1.119 234 L CA 1.716 56.560 54.840 0.005 0.000 0.790 234 L CB -1.093 40.962 42.059 -0.006 0.000 0.919 234 L HN 0.260 nan 8.230 nan 0.000 0.443 235 G N -1.116 107.681 108.800 -0.006 0.000 2.551 235 G HA2 -0.164 3.796 3.960 0.001 0.000 0.216 235 G HA3 -0.164 3.796 3.960 0.001 0.000 0.216 235 G C 0.919 175.821 174.900 0.003 0.000 1.137 235 G CA 0.661 45.755 45.100 -0.010 0.000 0.798 235 G HN 0.594 nan 8.290 nan 0.000 0.536 236 D N -0.491 119.917 120.400 0.013 0.000 2.349 236 D HA 0.312 4.952 4.640 0.001 0.000 0.214 236 D C 1.191 177.502 176.300 0.017 0.000 1.063 236 D CA 0.608 54.619 54.000 0.018 0.000 0.847 236 D CB -0.130 40.686 40.800 0.026 0.000 0.933 236 D HN 0.430 nan 8.370 nan 0.000 0.513 237 K N 0.000 120.409 120.400 0.014 0.000 2.780 237 K HA 0.000 4.320 4.320 0.001 0.000 0.191 237 K CA 0.000 56.295 56.287 0.013 0.000 0.838 237 K CB 0.000 32.508 32.500 0.014 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543