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 3p5m_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMNGISVEH DGAVLRIRLD RPEKLNAVDT PMLEELSVHI RDAEADESVR DATA SEQUENCE AVLLTGAGRA FCSGGDLXXX DTAGAADAAN RVVRAITSLP KPVIAGVHGA DATA SEQUENCE AVGFGCSLAL ACDLVVAAPA SYFQLAFTRV GLMPDGGASA LLPLLIGRAR DATA SEQUENCE TSRMAMTAEK ISAATAFEWG MISHITSADE YESVLTDVLR SVSGGPTLAF DATA SEQUENCE GWTKRALAAA TLAELEPVQA IEAEGQLALV ETADFREGAR AFRERRTPNF DATA SEQUENCE RGH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 -1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 -1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 0 S N -0.212 115.479 115.700 -0.015 0.000 2.592 0 S HA 0.774 5.234 4.470 -0.018 0.000 0.271 0 S C -0.076 174.524 174.600 -0.001 0.000 1.326 0 S CA -0.187 58.000 58.200 -0.021 0.000 1.024 0 S CB 1.884 65.067 63.200 -0.029 0.000 0.921 0 S HN 0.408 nan 8.310 nan 0.000 0.527 1 M N 2.793 122.400 119.600 0.011 0.000 2.395 1 M HA 0.462 4.931 4.480 -0.018 0.000 0.307 1 M C -0.309 176.012 176.300 0.035 0.000 1.091 1 M CA 0.154 55.473 55.300 0.032 0.000 0.919 1 M CB 1.118 33.754 32.600 0.061 0.000 1.662 1 M HN 0.846 nan 8.290 nan 0.000 0.440 2 N N 3.459 122.174 118.700 0.024 0.000 2.701 2 N HA -0.204 4.525 4.740 -0.018 0.000 0.250 2 N C 0.567 176.084 175.510 0.012 0.000 1.046 2 N CA 1.563 54.624 53.050 0.019 0.000 0.733 2 N CB -1.326 37.177 38.487 0.026 0.000 0.973 2 N HN 1.257 nan 8.380 nan 0.000 0.541 3 G N -1.333 107.469 108.800 0.002 0.000 2.148 3 G HA2 -0.282 3.667 3.960 -0.018 0.000 0.254 3 G HA3 -0.282 3.667 3.960 -0.018 0.000 0.254 3 G C -0.122 174.765 174.900 -0.022 0.000 0.981 3 G CA 0.387 45.481 45.100 -0.010 0.000 0.670 3 G HN 0.426 nan 8.290 nan 0.000 0.528 4 I N 1.699 122.257 120.570 -0.021 0.000 2.418 4 I HA 0.473 4.632 4.170 -0.018 0.000 0.287 4 I C 0.497 176.556 176.117 -0.098 0.000 1.008 4 I CA -0.991 60.276 61.300 -0.055 0.000 1.104 4 I CB 1.454 39.438 38.000 -0.027 0.000 1.264 4 I HN 0.254 nan 8.210 nan 0.000 0.438 5 S N 5.656 121.288 115.700 -0.113 0.000 2.565 5 S HA 0.873 5.332 4.470 -0.018 0.000 0.290 5 S C -0.344 174.144 174.600 -0.188 0.000 1.150 5 S CA -0.726 57.398 58.200 -0.128 0.000 1.058 5 S CB 2.542 65.695 63.200 -0.079 0.000 1.032 5 S HN 0.309 nan 8.310 nan 0.000 0.510 6 V N 2.143 121.936 119.914 -0.202 0.000 2.760 6 V HA 0.661 4.771 4.120 -0.018 0.000 0.309 6 V C -0.601 175.417 176.094 -0.127 0.000 1.077 6 V CA -0.733 61.428 62.300 -0.233 0.000 0.910 6 V CB 1.631 33.210 31.823 -0.407 0.000 1.008 6 V HN 1.121 nan 8.190 nan 0.000 0.424 7 E N 2.607 122.734 120.200 -0.122 0.000 2.413 7 E HA 0.550 4.889 4.350 -0.018 0.000 0.277 7 E C -1.473 175.059 176.600 -0.113 0.000 0.958 7 E CA -1.029 55.342 56.400 -0.047 0.000 0.779 7 E CB 2.082 31.778 29.700 -0.008 0.000 1.278 7 E HN 0.704 nan 8.360 nan 0.000 0.456 8 H N 0.905 119.971 119.070 -0.006 0.000 2.527 8 H HA 0.226 4.771 4.556 -0.018 0.000 0.321 8 H C -1.065 174.263 175.328 -0.001 0.000 1.087 8 H CA -0.335 55.714 56.048 0.001 0.000 1.337 8 H CB 1.506 31.273 29.762 0.008 0.000 1.440 8 H HN 0.518 nan 8.280 nan 0.000 0.490 9 D N 2.600 123.051 120.400 0.085 0.000 2.408 9 D HA 0.239 4.868 4.640 -0.018 0.000 0.261 9 D C 1.036 177.370 176.300 0.057 0.000 1.190 9 D CA 0.304 54.336 54.000 0.053 0.000 0.910 9 D CB 0.248 41.058 40.800 0.017 0.000 1.097 9 D HN 0.935 nan 8.370 nan 0.000 0.522 10 G N 3.248 112.087 108.800 0.065 0.000 2.629 10 G HA2 -0.325 3.624 3.960 -0.018 0.000 0.313 10 G HA3 -0.325 3.624 3.960 -0.018 0.000 0.313 10 G C 1.072 176.021 174.900 0.081 0.000 1.217 10 G CA 0.670 45.804 45.100 0.057 0.000 0.994 10 G HN 1.079 nan 8.290 nan 0.000 0.549 11 A N -0.494 122.365 122.820 0.066 0.000 2.259 11 A HA 0.577 4.886 4.320 -0.018 0.000 0.208 11 A C 0.822 178.448 177.584 0.070 0.000 1.201 11 A CA 1.442 53.524 52.037 0.075 0.000 0.824 11 A CB -0.071 18.966 19.000 0.062 0.000 0.838 11 A HN 1.383 nan 8.150 nan 0.000 0.485 12 V N 0.686 120.631 119.914 0.052 0.000 2.394 12 V HA 0.309 4.418 4.120 -0.018 0.000 0.282 12 V C -0.346 175.727 176.094 -0.036 0.000 1.031 12 V CA -0.668 61.641 62.300 0.015 0.000 0.881 12 V CB 1.394 33.217 31.823 0.001 0.000 0.982 12 V HN 0.374 nan 8.190 nan 0.000 0.451 13 L N 6.853 128.027 121.223 -0.082 0.000 2.283 13 L HA 0.439 4.768 4.340 -0.018 0.000 0.287 13 L C 0.420 177.210 176.870 -0.134 0.000 1.073 13 L CA 0.256 54.969 54.840 -0.212 0.000 0.822 13 L CB 0.412 42.356 42.059 -0.191 0.000 1.186 13 L HN 0.544 nan 8.230 nan 0.000 0.436 14 R N 6.518 126.931 120.500 -0.145 0.000 2.196 14 R HA 0.477 4.806 4.340 -0.018 0.000 0.340 14 R C -0.889 175.345 176.300 -0.109 0.000 1.043 14 R CA -0.294 55.750 56.100 -0.092 0.000 0.883 14 R CB 0.634 30.892 30.300 -0.071 0.000 1.078 14 R HN 0.605 nan 8.270 nan 0.000 0.462 15 I N 3.393 123.916 120.570 -0.079 0.000 2.339 15 I HA 0.355 4.514 4.170 -0.018 0.000 0.290 15 I C 0.150 176.225 176.117 -0.071 0.000 0.994 15 I CA -0.588 60.655 61.300 -0.096 0.000 1.191 15 I CB 1.419 39.386 38.000 -0.056 0.000 1.343 15 I HN 0.398 nan 8.210 nan 0.000 0.458 16 R N 6.689 127.132 120.500 -0.094 0.000 2.476 16 R HA 0.504 4.833 4.340 -0.018 0.000 0.305 16 R C -1.690 174.554 176.300 -0.094 0.000 0.965 16 R CA -0.859 55.194 56.100 -0.079 0.000 0.867 16 R CB 1.392 31.654 30.300 -0.064 0.000 1.176 16 R HN 0.464 nan 8.270 nan 0.000 0.447 17 L N 3.735 124.886 121.223 -0.120 0.000 2.410 17 L HA 0.133 4.462 4.340 -0.018 0.000 0.273 17 L C 0.416 177.233 176.870 -0.087 0.000 1.144 17 L CA 0.768 55.536 54.840 -0.120 0.000 0.863 17 L CB 0.891 42.835 42.059 -0.193 0.000 1.140 17 L HN 0.667 nan 8.230 nan 0.000 0.463 18 D N 2.636 122.998 120.400 -0.063 0.000 2.891 18 D HA 0.166 4.795 4.640 -0.018 0.000 0.332 18 D C 0.000 176.280 176.300 -0.034 0.000 1.369 18 D CA -0.176 53.796 54.000 -0.047 0.000 0.827 18 D CB 0.259 41.032 40.800 -0.044 0.000 1.141 18 D HN 0.317 nan 8.370 nan 0.000 0.464 19 R N 0.910 121.389 120.500 -0.034 0.000 3.220 19 R HA 0.224 4.553 4.340 -0.018 0.000 0.324 19 R C -1.880 174.410 176.300 -0.018 0.000 1.283 19 R CA -1.259 54.828 56.100 -0.021 0.000 1.387 19 R CB 1.068 31.359 30.300 -0.015 0.000 1.413 19 R HN 0.148 nan 8.270 nan 0.000 0.610 20 P HA -0.203 nan 4.420 nan 0.000 0.220 20 P C 1.086 178.386 177.300 -0.001 0.000 1.148 20 P CA 1.179 64.272 63.100 -0.010 0.000 0.803 20 P CB 0.261 31.954 31.700 -0.012 0.000 0.782 21 E N 1.491 121.691 120.200 -0.001 0.000 2.396 21 E HA -0.184 4.155 4.350 -0.018 0.000 0.200 21 E C 0.765 177.372 176.600 0.012 0.000 1.023 21 E CA 1.204 57.607 56.400 0.005 0.000 0.857 21 E CB -0.618 29.084 29.700 0.004 0.000 0.775 21 E HN 0.327 nan 8.360 nan 0.000 0.525 22 K N 0.439 120.845 120.400 0.011 0.000 2.676 22 K HA 0.316 4.625 4.320 -0.018 0.000 0.205 22 K C 0.027 176.639 176.600 0.021 0.000 1.084 22 K CA -0.239 56.060 56.287 0.020 0.000 1.057 22 K CB 0.613 33.125 32.500 0.019 0.000 0.791 22 K HN -0.058 nan 8.250 nan 0.000 0.484 23 L N 1.634 122.866 121.223 0.015 0.000 3.737 23 L HA -0.334 3.995 4.340 -0.018 0.000 0.418 23 L C -0.746 176.120 176.870 -0.007 0.000 1.216 23 L CA 0.036 54.883 54.840 0.011 0.000 0.915 23 L CB -1.557 40.520 42.059 0.029 0.000 1.834 23 L HN 0.565 nan 8.230 nan 0.000 0.943 24 N N -2.105 116.583 118.700 -0.020 0.000 2.710 24 N HA -0.197 4.532 4.740 -0.018 0.000 0.249 24 N C 0.617 176.109 175.510 -0.030 0.000 1.059 24 N CA 1.279 54.302 53.050 -0.045 0.000 0.720 24 N CB -0.660 37.770 38.487 -0.095 0.000 0.983 24 N HN 0.689 nan 8.380 nan 0.000 0.544 25 A N -0.195 122.624 122.820 -0.003 0.000 2.483 25 A HA 0.416 4.725 4.320 -0.018 0.000 0.238 25 A C 0.939 178.530 177.584 0.011 0.000 1.070 25 A CA 0.083 52.128 52.037 0.012 0.000 0.770 25 A CB 0.609 19.621 19.000 0.019 0.000 1.008 25 A HN 0.517 nan 8.150 nan 0.000 0.497 26 V N 0.358 120.287 119.914 0.024 0.000 2.715 26 V HA 0.775 4.884 4.120 -0.018 0.000 0.310 26 V C -0.626 175.462 176.094 -0.010 0.000 1.054 26 V CA -0.744 61.563 62.300 0.012 0.000 0.928 26 V CB 1.659 33.506 31.823 0.039 0.000 1.007 26 V HN 0.974 nan 8.190 nan 0.000 0.437 27 D N 1.632 122.020 120.400 -0.019 0.000 2.650 27 D HA 0.432 5.061 4.640 -0.018 0.000 0.255 27 D C 0.935 177.207 176.300 -0.047 0.000 1.135 27 D CA -0.078 53.904 54.000 -0.030 0.000 1.099 27 D CB 0.832 41.623 40.800 -0.015 0.000 1.273 27 D HN 0.385 nan 8.370 nan 0.000 0.628 28 T N -0.219 114.306 114.554 -0.047 0.000 2.674 28 T HA -0.024 4.315 4.350 -0.018 0.000 0.265 28 T C -1.138 173.537 174.700 -0.041 0.000 1.039 28 T CA 1.949 64.015 62.100 -0.056 0.000 1.150 28 T CB -1.121 67.717 68.868 -0.050 0.000 0.864 28 T HN 0.390 nan 8.240 nan 0.000 0.427 29 P HA -0.081 nan 4.420 nan 0.000 0.216 29 P C 1.704 179.000 177.300 -0.007 0.000 1.153 29 P CA 1.110 64.202 63.100 -0.014 0.000 0.858 29 P CB -0.123 31.573 31.700 -0.007 0.000 0.789 30 M N -1.484 118.111 119.600 -0.008 0.000 2.132 30 M HA -0.132 4.337 4.480 -0.018 0.000 0.263 30 M C 1.821 178.125 176.300 0.007 0.000 1.065 30 M CA 1.751 57.053 55.300 0.003 0.000 1.122 30 M CB -0.511 32.087 32.600 -0.003 0.000 1.365 30 M HN -0.131 nan 8.290 nan 0.000 0.411 31 L N -0.308 120.901 121.223 -0.023 0.000 2.056 31 L HA -0.194 4.135 4.340 -0.018 0.000 0.207 31 L C 2.206 179.066 176.870 -0.018 0.000 1.078 31 L CA 1.361 56.178 54.840 -0.038 0.000 0.749 31 L CB -0.676 41.297 42.059 -0.143 0.000 0.901 31 L HN 0.341 nan 8.230 nan 0.000 0.433 32 E N -0.137 120.048 120.200 -0.025 0.000 2.077 32 E HA -0.278 4.062 4.350 -0.018 0.000 0.193 32 E C 2.005 178.603 176.600 -0.005 0.000 0.989 32 E CA 1.238 57.626 56.400 -0.019 0.000 0.800 32 E CB 0.001 29.685 29.700 -0.026 0.000 0.746 32 E HN 0.356 nan 8.360 nan 0.000 0.452 33 E N 0.961 121.172 120.200 0.018 0.000 2.085 33 E HA -0.202 4.137 4.350 -0.018 0.000 0.194 33 E C 1.882 178.554 176.600 0.120 0.000 0.994 33 E CA 0.710 57.144 56.400 0.056 0.000 0.801 33 E CB -0.161 29.594 29.700 0.092 0.000 0.743 33 E HN 0.061 nan 8.360 nan 0.000 0.453 34 L N 0.393 121.685 121.223 0.115 0.000 2.013 34 L HA -0.178 4.151 4.340 -0.018 0.000 0.212 34 L C 2.403 179.337 176.870 0.107 0.000 1.073 34 L CA 2.034 56.958 54.840 0.140 0.000 0.753 34 L CB -1.081 41.043 42.059 0.108 0.000 0.890 34 L HN 0.115 nan 8.230 nan 0.000 0.432 35 S N -1.414 114.317 115.700 0.051 0.000 2.399 35 S HA -0.144 4.315 4.470 -0.018 0.000 0.231 35 S C 2.068 176.652 174.600 -0.027 0.000 1.022 35 S CA 1.117 59.331 58.200 0.023 0.000 0.983 35 S CB -0.265 62.941 63.200 0.010 0.000 0.803 35 S HN 0.279 nan 8.310 nan 0.000 0.480 36 V N 1.963 121.820 119.914 -0.095 0.000 2.282 36 V HA -0.238 3.871 4.120 -0.018 0.000 0.249 36 V C 2.186 178.112 176.094 -0.281 0.000 1.057 36 V CA 1.817 63.981 62.300 -0.227 0.000 1.032 36 V CB -0.761 30.839 31.823 -0.371 0.000 0.645 36 V HN 0.597 nan 8.190 nan 0.000 0.447 37 H N -1.002 118.072 119.070 0.008 0.000 2.462 37 H HA 0.022 4.567 4.556 -0.018 0.000 0.292 37 H C 2.318 177.648 175.328 0.004 0.000 1.049 37 H CA 1.269 57.318 56.048 0.003 0.000 1.334 37 H CB 0.025 29.782 29.762 -0.009 0.000 1.404 37 H HN 0.319 nan 8.280 nan 0.000 0.544 38 I N 1.066 121.690 120.570 0.089 0.000 2.179 38 I HA -0.213 3.946 4.170 -0.018 0.000 0.242 38 I C 2.448 178.583 176.117 0.030 0.000 1.088 38 I CA 1.010 62.343 61.300 0.056 0.000 1.357 38 I CB -0.827 37.204 38.000 0.052 0.000 1.051 38 I HN 0.144 nan 8.210 nan 0.000 0.409 39 R N 0.586 121.090 120.500 0.005 0.000 2.096 39 R HA -0.167 4.162 4.340 -0.018 0.000 0.235 39 R C 1.909 178.211 176.300 0.004 0.000 1.127 39 R CA 1.405 57.502 56.100 -0.005 0.000 0.968 39 R CB -0.251 30.034 30.300 -0.024 0.000 0.861 39 R HN 0.381 nan 8.270 nan 0.000 0.440 40 D N 0.724 121.127 120.400 0.006 0.000 2.104 40 D HA -0.163 4.466 4.640 -0.018 0.000 0.194 40 D C 1.834 178.172 176.300 0.063 0.000 0.994 40 D CA 1.591 55.615 54.000 0.042 0.000 0.830 40 D CB -0.353 40.496 40.800 0.082 0.000 0.959 40 D HN 0.231 nan 8.370 nan 0.000 0.452 41 A N 0.891 123.748 122.820 0.061 0.000 1.917 41 A HA -0.280 4.029 4.320 -0.018 0.000 0.219 41 A C 2.131 179.743 177.584 0.047 0.000 1.182 41 A CA 2.139 54.209 52.037 0.056 0.000 0.633 41 A CB -0.704 18.323 19.000 0.044 0.000 0.819 41 A HN 0.351 nan 8.150 nan 0.000 0.448 42 E N -0.461 119.758 120.200 0.032 0.000 2.106 42 E HA -0.054 4.285 4.350 -0.018 0.000 0.192 42 E C 1.905 178.518 176.600 0.023 0.000 0.984 42 E CA 0.958 57.370 56.400 0.021 0.000 0.806 42 E CB -0.220 29.484 29.700 0.007 0.000 0.750 42 E HN 0.549 nan 8.360 nan 0.000 0.458 43 A N 0.495 123.331 122.820 0.027 0.000 2.132 43 A HA -0.033 4.276 4.320 -0.018 0.000 0.213 43 A C 0.816 178.422 177.584 0.036 0.000 1.154 43 A CA 0.394 52.446 52.037 0.025 0.000 0.753 43 A CB 0.157 19.169 19.000 0.020 0.000 0.826 43 A HN 0.206 nan 8.150 nan 0.000 0.469 44 D N 0.233 120.666 120.400 0.055 0.000 2.396 44 D HA 0.443 5.072 4.640 -0.018 0.000 0.225 44 D C 1.180 177.518 176.300 0.062 0.000 1.121 44 D CA 0.610 54.653 54.000 0.070 0.000 0.853 44 D CB 1.113 41.990 40.800 0.129 0.000 1.043 44 D HN 0.300 nan 8.370 nan 0.000 0.500 45 E N 2.004 122.229 120.200 0.042 0.000 2.267 45 E HA -0.192 4.147 4.350 -0.018 0.000 0.197 45 E C 1.730 178.356 176.600 0.044 0.000 0.998 45 E CA 1.561 57.983 56.400 0.037 0.000 0.830 45 E CB -0.581 29.134 29.700 0.025 0.000 0.751 45 E HN 0.537 nan 8.360 nan 0.000 0.491 46 S N -0.693 115.037 115.700 0.050 0.000 2.496 46 S HA 0.141 4.600 4.470 -0.018 0.000 0.224 46 S C 1.019 175.673 174.600 0.090 0.000 0.996 46 S CA 0.419 58.653 58.200 0.057 0.000 0.927 46 S CB -0.071 63.150 63.200 0.035 0.000 0.774 46 S HN 0.276 nan 8.310 nan 0.000 0.524 47 V N 2.727 122.706 119.914 0.107 0.000 2.427 47 V HA 0.341 4.450 4.120 -0.018 0.000 0.268 47 V C 1.054 177.196 176.094 0.080 0.000 1.046 47 V CA -0.163 62.200 62.300 0.106 0.000 0.970 47 V CB 0.791 32.675 31.823 0.103 0.000 1.001 47 V HN 0.428 nan 8.190 nan 0.000 0.476 48 R N 2.799 123.347 120.500 0.079 0.000 2.404 48 R HA 0.596 4.925 4.340 -0.018 0.000 0.237 48 R C 0.271 176.631 176.300 0.099 0.000 0.907 48 R CA 0.477 56.631 56.100 0.090 0.000 1.063 48 R CB 1.027 31.381 30.300 0.090 0.000 1.134 48 R HN 0.750 nan 8.270 nan 0.000 0.529 49 A N 0.049 122.909 122.820 0.068 0.000 2.608 49 A HA 0.552 4.861 4.320 -0.018 0.000 0.292 49 A C -1.508 176.089 177.584 0.021 0.000 1.066 49 A CA -0.558 51.507 52.037 0.046 0.000 0.676 49 A CB 1.630 20.653 19.000 0.038 0.000 1.277 49 A HN -0.067 nan 8.150 nan 0.000 0.413 50 V N 1.448 121.369 119.914 0.012 0.000 2.495 50 V HA 0.566 4.675 4.120 -0.018 0.000 0.298 50 V C -0.730 175.365 176.094 0.002 0.000 1.031 50 V CA -0.487 61.815 62.300 0.002 0.000 0.871 50 V CB 1.413 33.246 31.823 0.016 0.000 0.988 50 V HN 0.875 nan 8.190 nan 0.000 0.432 51 L N 6.045 127.264 121.223 -0.006 0.000 2.282 51 L HA 0.679 5.008 4.340 -0.018 0.000 0.288 51 L C -0.875 176.013 176.870 0.029 0.000 1.033 51 L CA -0.153 54.691 54.840 0.006 0.000 0.807 51 L CB 1.327 43.379 42.059 -0.011 0.000 1.209 51 L HN 0.624 nan 8.230 nan 0.000 0.423 52 L N 5.721 126.993 121.223 0.082 0.000 2.319 52 L HA 0.798 5.127 4.340 -0.018 0.000 0.281 52 L C -0.301 176.715 176.870 0.243 0.000 1.005 52 L CA 0.323 55.239 54.840 0.127 0.000 0.828 52 L CB 1.507 43.668 42.059 0.169 0.000 1.227 52 L HN 0.889 nan 8.230 nan 0.000 0.415 53 T N 1.031 115.673 114.554 0.147 0.000 2.865 53 T HA 0.869 5.209 4.350 -0.018 0.000 0.294 53 T C -0.176 174.508 174.700 -0.027 0.000 1.119 53 T CA -0.462 61.765 62.100 0.212 0.000 1.007 53 T CB 1.460 70.423 68.868 0.159 0.000 1.225 53 T HN 0.751 nan 8.240 nan 0.000 0.515 54 G N -0.252 108.540 108.800 -0.014 0.000 2.388 54 G HA2 0.643 4.592 3.960 -0.018 0.000 0.330 54 G HA3 0.643 4.592 3.960 -0.018 0.000 0.330 54 G C -0.129 174.755 174.900 -0.026 0.000 1.142 54 G CA -0.696 44.342 45.100 -0.104 0.000 0.908 54 G HN 1.096 nan 8.290 nan 0.000 0.473 55 A N 0.900 123.693 122.820 -0.046 0.000 2.450 55 A HA 0.750 5.059 4.320 -0.018 0.000 0.255 55 A C 1.239 178.803 177.584 -0.034 0.000 1.096 55 A CA 1.058 53.072 52.037 -0.038 0.000 0.778 55 A CB -0.188 18.788 19.000 -0.039 0.000 1.031 55 A HN 2.623 nan 8.150 nan 0.000 0.494 56 G N 1.918 110.689 108.800 -0.048 0.000 2.484 56 G HA2 -0.207 3.742 3.960 -0.018 0.000 0.225 56 G HA3 -0.207 3.742 3.960 -0.018 0.000 0.225 56 G C 0.732 175.626 174.900 -0.010 0.000 1.250 56 G CA 0.236 45.315 45.100 -0.036 0.000 0.926 56 G HN 0.800 nan 8.290 nan 0.000 0.581 57 R N 0.582 121.113 120.500 0.052 0.000 2.153 57 R HA 0.404 4.733 4.340 -0.018 0.000 0.218 57 R C 1.289 177.693 176.300 0.174 0.000 1.072 57 R CA 1.260 57.450 56.100 0.149 0.000 0.990 57 R CB -0.089 30.267 30.300 0.093 0.000 0.889 57 R HN 0.960 nan 8.270 nan 0.000 0.452 58 A N -0.174 122.697 122.820 0.085 0.000 2.350 58 A HA 0.304 4.613 4.320 -0.018 0.000 0.324 58 A C 0.060 177.683 177.584 0.064 0.000 1.118 58 A CA -0.691 51.366 52.037 0.033 0.000 0.783 58 A CB 0.789 19.778 19.000 -0.018 0.000 1.236 58 A HN 0.183 nan 8.150 nan 0.000 0.457 59 F N 1.956 121.841 119.950 -0.108 0.000 2.075 59 F HA 0.090 4.608 4.527 -0.015 0.000 0.297 59 F C 0.789 176.545 175.800 -0.073 0.000 1.113 59 F CA 1.551 59.498 58.000 -0.088 0.000 1.218 59 F CB 0.096 39.008 39.000 -0.146 0.000 0.984 59 F HN 0.681 nan 8.300 nan 0.000 0.472 60 C N 0.486 119.738 119.300 -0.080 0.000 3.018 60 C HA 0.377 4.826 4.460 -0.018 0.000 0.413 60 C C 0.375 175.345 174.990 -0.034 0.000 1.015 60 C CA -0.527 58.401 59.018 -0.150 0.000 1.233 60 C CB 0.240 27.819 27.740 -0.269 0.000 1.630 60 C HN 0.349 nan 8.230 nan 0.000 0.532 61 S N 3.347 119.032 115.700 -0.025 0.000 2.597 61 S HA 0.515 4.974 4.470 -0.018 0.000 0.224 61 S C 0.970 175.571 174.600 0.001 0.000 0.955 61 S CA 0.757 58.950 58.200 -0.013 0.000 0.933 61 S CB -0.110 63.095 63.200 0.008 0.000 0.788 61 S HN 2.007 nan 8.310 nan 0.000 0.488 62 G N 1.126 109.954 108.800 0.047 0.000 2.632 62 G HA2 -0.009 3.941 3.960 -0.018 0.000 0.224 62 G HA3 -0.009 3.941 3.960 -0.018 0.000 0.224 62 G C 0.048 174.997 174.900 0.082 0.000 1.341 62 G CA -0.769 44.394 45.100 0.105 0.000 0.880 62 G HN 0.741 nan 8.290 nan 0.000 0.566 63 G N 0.182 109.030 108.800 0.080 0.000 2.365 63 G HA2 0.617 4.566 3.960 -0.018 0.000 0.249 63 G HA3 0.617 4.566 3.960 -0.018 0.000 0.249 63 G C 0.413 175.311 174.900 -0.003 0.000 1.288 63 G CA 1.424 46.547 45.100 0.039 0.000 0.887 63 G HN 1.712 nan 8.290 nan 0.000 0.524 64 D N -0.744 119.654 120.400 -0.002 0.000 2.443 64 D HA 0.615 5.244 4.640 -0.018 0.000 0.239 64 D C 0.626 176.920 176.300 -0.010 0.000 1.136 64 D CA 0.680 54.675 54.000 -0.008 0.000 0.879 64 D CB 0.655 41.459 40.800 0.006 0.000 1.195 64 D HN 1.205 nan 8.370 nan 0.000 0.443 70 T N 0.122 114.644 114.554 -0.053 0.000 2.674 70 T HA -0.065 4.274 4.350 -0.018 0.000 0.265 70 T C 2.091 176.746 174.700 -0.076 0.000 1.039 70 T CA 1.850 63.902 62.100 -0.079 0.000 1.150 70 T CB -0.223 68.579 68.868 -0.111 0.000 0.864 70 T HN 0.523 nan 8.240 nan 0.000 0.427 71 A N 1.313 124.094 122.820 -0.064 0.000 1.933 71 A HA 0.109 4.418 4.320 -0.018 0.000 0.218 71 A C 2.602 180.151 177.584 -0.059 0.000 1.175 71 A CA 1.901 53.903 52.037 -0.059 0.000 0.628 71 A CB -1.325 17.646 19.000 -0.048 0.000 0.814 71 A HN 0.525 nan 8.150 nan 0.000 0.444 72 G N -0.681 108.087 108.800 -0.054 0.000 2.394 72 G HA2 0.074 4.023 3.960 -0.018 0.000 0.214 72 G HA3 0.074 4.023 3.960 -0.018 0.000 0.214 72 G C 1.762 176.618 174.900 -0.073 0.000 1.176 72 G CA 1.308 46.375 45.100 -0.055 0.000 0.786 72 G HN 0.757 nan 8.290 nan 0.000 0.533 73 A N 1.345 124.116 122.820 -0.081 0.000 1.877 73 A HA 0.220 4.529 4.320 -0.018 0.000 0.216 73 A C 2.840 180.338 177.584 -0.144 0.000 1.186 73 A CA 2.420 54.389 52.037 -0.113 0.000 0.620 73 A CB -0.947 17.995 19.000 -0.097 0.000 0.822 73 A HN 0.804 nan 8.150 nan 0.000 0.443 74 A N 0.087 122.839 122.820 -0.113 0.000 1.865 74 A HA -0.240 4.069 4.320 -0.018 0.000 0.217 74 A C 1.812 179.336 177.584 -0.099 0.000 1.191 74 A CA 2.103 54.076 52.037 -0.107 0.000 0.623 74 A CB -0.764 18.185 19.000 -0.086 0.000 0.826 74 A HN 0.470 nan 8.150 nan 0.000 0.444 75 D N -0.098 120.254 120.400 -0.080 0.000 2.104 75 D HA -0.064 4.565 4.640 -0.018 0.000 0.194 75 D C 2.259 178.515 176.300 -0.073 0.000 0.994 75 D CA 1.640 55.603 54.000 -0.063 0.000 0.830 75 D CB -0.511 40.259 40.800 -0.050 0.000 0.959 75 D HN 0.427 nan 8.370 nan 0.000 0.452 76 A N 0.980 123.741 122.820 -0.098 0.000 1.902 76 A HA -0.056 4.253 4.320 -0.018 0.000 0.217 76 A C 2.314 179.799 177.584 -0.164 0.000 1.181 76 A CA 2.353 54.324 52.037 -0.110 0.000 0.623 76 A CB -0.791 18.140 19.000 -0.115 0.000 0.818 76 A HN 0.239 nan 8.150 nan 0.000 0.443 77 A N 0.407 123.048 122.820 -0.299 0.000 1.877 77 A HA -0.218 4.091 4.320 -0.018 0.000 0.216 77 A C 1.927 179.469 177.584 -0.071 0.000 1.186 77 A CA 1.873 53.592 52.037 -0.529 0.000 0.620 77 A CB -0.710 17.811 19.000 -0.799 0.000 0.822 77 A HN 0.545 nan 8.150 nan 0.000 0.443 78 N N -0.147 118.534 118.700 -0.032 0.000 2.104 78 N HA -0.151 4.578 4.740 -0.018 0.000 0.190 78 N C 1.814 177.355 175.510 0.052 0.000 1.024 78 N CA 1.531 54.606 53.050 0.041 0.000 0.853 78 N CB -0.446 38.046 38.487 0.007 0.000 1.008 78 N HN 0.542 nan 8.380 nan 0.000 0.424 79 R N 0.298 120.809 120.500 0.019 0.000 2.092 79 R HA 0.022 4.351 4.340 -0.018 0.000 0.231 79 R C 2.174 178.507 176.300 0.055 0.000 1.119 79 R CA 0.642 56.756 56.100 0.024 0.000 0.970 79 R CB -0.361 29.939 30.300 -0.001 0.000 0.864 79 R HN 0.019 nan 8.270 nan 0.000 0.440 80 V N 0.526 120.490 119.914 0.084 0.000 2.282 80 V HA -0.257 3.852 4.120 -0.018 0.000 0.249 80 V C 2.297 178.488 176.094 0.161 0.000 1.057 80 V CA 1.824 64.211 62.300 0.145 0.000 1.032 80 V CB -0.404 31.572 31.823 0.255 0.000 0.645 80 V HN 0.143 nan 8.190 nan 0.000 0.447 81 V N -0.357 119.678 119.914 0.202 0.000 2.407 81 V HA -0.230 3.879 4.120 -0.018 0.000 0.248 81 V C 2.600 178.748 176.094 0.089 0.000 1.055 81 V CA 1.943 64.334 62.300 0.152 0.000 1.049 81 V CB -0.776 31.154 31.823 0.177 0.000 0.662 81 V HN 0.464 nan 8.190 nan 0.000 0.455 82 R N -0.080 120.464 120.500 0.074 0.000 2.092 82 R HA -0.079 4.250 4.340 -0.018 0.000 0.231 82 R C 2.446 178.767 176.300 0.035 0.000 1.119 82 R CA 1.373 57.499 56.100 0.044 0.000 0.970 82 R CB -0.554 29.764 30.300 0.031 0.000 0.864 82 R HN 0.537 nan 8.270 nan 0.000 0.440 83 A N 1.415 124.260 122.820 0.042 0.000 1.877 83 A HA -0.148 4.161 4.320 -0.018 0.000 0.216 83 A C 2.154 179.759 177.584 0.036 0.000 1.186 83 A CA 1.220 53.277 52.037 0.034 0.000 0.620 83 A CB -0.468 18.555 19.000 0.039 0.000 0.822 83 A HN 0.165 nan 8.150 nan 0.000 0.443 84 I N 0.178 120.779 120.570 0.052 0.000 2.252 84 I HA -0.222 3.938 4.170 -0.018 0.000 0.245 84 I C 2.782 178.919 176.117 0.034 0.000 1.102 84 I CA 1.874 63.203 61.300 0.049 0.000 1.385 84 I CB -0.487 37.552 38.000 0.065 0.000 1.064 84 I HN 0.555 nan 8.210 nan 0.000 0.414 85 T N -3.217 111.356 114.554 0.032 0.000 3.023 85 T HA -0.001 4.338 4.350 -0.018 0.000 0.266 85 T C 1.730 176.436 174.700 0.009 0.000 1.093 85 T CA 1.035 63.148 62.100 0.021 0.000 1.129 85 T CB -0.124 68.758 68.868 0.023 0.000 0.899 85 T HN 0.133 nan 8.240 nan 0.000 0.491 86 S N 0.734 116.437 115.700 0.005 0.000 2.524 86 S HA 0.324 4.783 4.470 -0.018 0.000 0.216 86 S C 0.463 175.052 174.600 -0.019 0.000 0.987 86 S CA -0.528 57.665 58.200 -0.012 0.000 0.909 86 S CB -0.307 62.886 63.200 -0.012 0.000 0.781 86 S HN 0.452 nan 8.310 nan 0.000 0.521 87 L N 4.911 126.132 121.223 -0.003 0.000 2.477 87 L HA 0.203 4.532 4.340 -0.018 0.000 0.272 87 L C -2.239 174.626 176.870 -0.008 0.000 1.157 87 L CA -1.340 53.499 54.840 -0.002 0.000 0.889 87 L CB 0.239 42.308 42.059 0.016 0.000 1.158 87 L HN -0.111 nan 8.230 nan 0.000 0.473 88 P HA 0.097 nan 4.420 nan 0.000 0.235 88 P C -1.057 176.256 177.300 0.022 0.000 1.725 88 P CA 0.208 63.288 63.100 -0.034 0.000 0.894 88 P CB -0.154 31.486 31.700 -0.100 0.000 1.704 89 K N 0.918 121.345 120.400 0.044 0.000 2.527 89 K HA 0.439 4.748 4.320 -0.018 0.000 0.260 89 K C -2.953 173.682 176.600 0.060 0.000 0.937 89 K CA -2.451 53.885 56.287 0.082 0.000 0.826 89 K CB 2.603 35.144 32.500 0.067 0.000 1.359 89 K HN -0.115 nan 8.250 nan 0.000 0.434 90 P HA 0.101 nan 4.420 nan 0.000 0.275 90 P C -0.772 176.521 177.300 -0.013 0.000 1.227 90 P CA -0.369 62.714 63.100 -0.028 0.000 0.781 90 P CB 0.851 32.460 31.700 -0.153 0.000 0.906 91 V N 5.054 124.959 119.914 -0.015 0.000 2.409 91 V HA 0.383 4.492 4.120 -0.018 0.000 0.291 91 V C 0.441 176.533 176.094 -0.004 0.000 1.020 91 V CA -0.521 61.781 62.300 0.004 0.000 0.848 91 V CB 1.345 33.184 31.823 0.025 0.000 0.990 91 V HN 0.388 nan 8.190 nan 0.000 0.430 92 I N 3.846 124.414 120.570 -0.004 0.000 2.378 92 I HA 0.689 4.848 4.170 -0.018 0.000 0.291 92 I C 0.458 176.593 176.117 0.031 0.000 0.992 92 I CA -0.454 60.838 61.300 -0.013 0.000 1.154 92 I CB 1.866 39.834 38.000 -0.053 0.000 1.315 92 I HN 0.678 nan 8.210 nan 0.000 0.448 93 A N 4.740 127.582 122.820 0.037 0.000 2.260 93 A HA 0.674 4.983 4.320 -0.018 0.000 0.308 93 A C 0.367 177.977 177.584 0.044 0.000 1.254 93 A CA -0.445 51.635 52.037 0.072 0.000 0.874 93 A CB 0.372 19.360 19.000 -0.020 0.000 1.153 93 A HN 0.855 nan 8.150 nan 0.000 0.527 94 G N 1.746 110.626 108.800 0.134 0.000 2.457 94 G HA2 0.485 4.434 3.960 -0.018 0.000 0.316 94 G HA3 0.485 4.434 3.960 -0.018 0.000 0.316 94 G C -0.507 174.530 174.900 0.228 0.000 1.030 94 G CA -0.169 45.053 45.100 0.204 0.000 1.073 94 G HN 0.650 nan 8.290 nan 0.000 0.430 95 V N 4.829 124.774 119.914 0.051 0.000 2.348 95 V HA 0.268 4.377 4.120 -0.018 0.000 0.270 95 V C -0.010 175.969 176.094 -0.192 0.000 1.037 95 V CA -0.738 61.423 62.300 -0.231 0.000 0.872 95 V CB 0.787 32.311 31.823 -0.499 0.000 1.002 95 V HN 0.771 nan 8.190 nan 0.000 0.464 96 H N 3.834 122.764 119.070 -0.235 0.000 2.495 96 H HA 0.599 5.145 4.556 -0.018 0.000 0.348 96 H C 0.520 175.697 175.328 -0.251 0.000 1.113 96 H CA 0.664 56.494 56.048 -0.364 0.000 1.195 96 H CB 1.982 31.564 29.762 -0.300 0.000 1.521 96 H HN 0.859 nan 8.280 nan 0.000 0.509 97 G N 2.571 110.985 108.800 -0.642 0.000 2.564 97 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.273 97 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.273 97 G C -0.279 174.282 174.900 -0.565 0.000 1.242 97 G CA 0.084 44.925 45.100 -0.431 0.000 0.951 97 G HN 0.979 nan 8.290 nan 0.000 0.564 98 A N -0.028 122.451 122.820 -0.569 0.000 2.454 98 A HA 0.727 5.036 4.320 -0.018 0.000 0.260 98 A C 0.692 177.936 177.584 -0.567 0.000 1.106 98 A CA 1.303 52.769 52.037 -0.953 0.000 0.780 98 A CB 0.239 18.936 19.000 -0.505 0.000 1.044 98 A HN 2.464 nan 8.150 nan 0.000 0.498 99 A N 3.370 125.770 122.820 -0.700 0.000 2.431 99 A HA 0.594 4.903 4.320 -0.018 0.000 0.318 99 A C -0.689 176.769 177.584 -0.209 0.000 1.330 99 A CA -0.355 51.490 52.037 -0.319 0.000 0.804 99 A CB 0.508 19.211 19.000 -0.495 0.000 1.135 99 A HN 0.935 nan 8.150 nan 0.000 0.483 100 V N 2.218 122.066 119.914 -0.109 0.000 2.656 100 V HA 0.775 4.884 4.120 -0.018 0.000 0.307 100 V C 1.123 177.158 176.094 -0.099 0.000 1.051 100 V CA 0.552 62.806 62.300 -0.076 0.000 0.893 100 V CB 1.039 32.831 31.823 -0.051 0.000 0.999 100 V HN 1.885 nan 8.190 nan 0.000 0.426 101 G N 3.926 112.585 108.800 -0.234 0.000 2.622 101 G HA2 -0.394 3.555 3.960 -0.018 0.000 0.307 101 G HA3 -0.394 3.555 3.960 -0.018 0.000 0.307 101 G C 0.700 175.672 174.900 0.120 0.000 1.226 101 G CA 1.277 46.032 45.100 -0.574 0.000 0.997 101 G HN 1.054 nan 8.290 nan 0.000 0.551 102 F N 3.179 123.245 119.950 0.194 0.000 2.250 102 F HA 0.062 4.579 4.527 -0.016 0.000 0.301 102 F C 2.612 178.514 175.800 0.170 0.000 1.077 102 F CA 2.394 60.540 58.000 0.243 0.000 1.348 102 F CB -0.712 38.396 39.000 0.180 0.000 1.040 102 F HN 0.602 nan 8.300 nan 0.000 0.509 103 G N -0.326 108.483 108.800 0.016 0.000 2.513 103 G HA2 -0.401 3.548 3.960 -0.018 0.000 0.219 103 G HA3 -0.401 3.548 3.960 -0.018 0.000 0.219 103 G C 1.978 176.913 174.900 0.058 0.000 1.160 103 G CA 1.153 46.261 45.100 0.014 0.000 0.767 103 G HN 0.567 nan 8.290 nan 0.000 0.571 104 C N 0.750 120.084 119.300 0.057 0.000 2.436 104 C HA -0.050 4.399 4.460 -0.018 0.000 0.277 104 C C 3.365 178.395 174.990 0.068 0.000 1.241 104 C CA 1.902 61.007 59.018 0.145 0.000 1.721 104 C CB -1.009 26.854 27.740 0.204 0.000 2.043 104 C HN 0.423 nan 8.230 nan 0.000 0.472 105 S N 0.915 116.607 115.700 -0.014 0.000 2.370 105 S HA -0.212 4.247 4.470 -0.018 0.000 0.226 105 S C 1.607 176.078 174.600 -0.215 0.000 1.033 105 S CA 1.658 59.808 58.200 -0.083 0.000 1.011 105 S CB -0.694 62.492 63.200 -0.024 0.000 0.852 105 S HN 0.599 nan 8.310 nan 0.000 0.457 106 L N 2.058 122.978 121.223 -0.506 0.000 1.989 106 L HA -0.109 4.220 4.340 -0.018 0.000 0.211 106 L C 2.495 179.394 176.870 0.050 0.000 1.071 106 L CA 2.030 56.688 54.840 -0.304 0.000 0.749 106 L CB -1.195 40.643 42.059 -0.368 0.000 0.890 106 L HN 0.275 nan 8.230 nan 0.000 0.431 107 A N -0.759 122.137 122.820 0.127 0.000 1.877 107 A HA -0.166 4.143 4.320 -0.018 0.000 0.216 107 A C 2.210 179.806 177.584 0.019 0.000 1.186 107 A CA 1.966 54.012 52.037 0.015 0.000 0.620 107 A CB -0.932 17.989 19.000 -0.131 0.000 0.822 107 A HN 0.502 nan 8.150 nan 0.000 0.443 108 L N -0.809 120.425 121.223 0.019 0.000 2.376 108 L HA -0.086 4.243 4.340 -0.018 0.000 0.219 108 L C 2.860 179.732 176.870 0.004 0.000 1.133 108 L CA 0.588 55.425 54.840 -0.006 0.000 0.816 108 L CB -0.533 41.521 42.059 -0.008 0.000 0.933 108 L HN 0.455 nan 8.230 nan 0.000 0.449 109 A N -0.645 122.183 122.820 0.013 0.000 2.015 109 A HA -0.105 4.204 4.320 -0.018 0.000 0.219 109 A C 1.409 179.010 177.584 0.028 0.000 1.163 109 A CA 0.465 52.518 52.037 0.026 0.000 0.646 109 A CB -0.664 18.360 19.000 0.040 0.000 0.806 109 A HN 0.452 nan 8.150 nan 0.000 0.448 110 C N 0.345 119.664 119.300 0.031 0.000 2.649 110 C HA 0.167 4.616 4.460 -0.018 0.000 0.377 110 C C 1.486 176.483 174.990 0.011 0.000 1.321 110 C CA -0.388 58.648 59.018 0.029 0.000 2.368 110 C CB 0.155 27.920 27.740 0.041 0.000 2.597 110 C HN 0.602 nan 8.230 nan 0.000 0.678 111 D N 0.181 120.582 120.400 0.000 0.000 2.162 111 D HA 0.055 4.684 4.640 -0.018 0.000 0.203 111 D C 0.113 176.409 176.300 -0.007 0.000 0.967 111 D CA 1.346 55.338 54.000 -0.014 0.000 0.840 111 D CB 0.180 40.955 40.800 -0.041 0.000 0.972 111 D HN 0.426 nan 8.370 nan 0.000 0.482 112 L N 0.119 121.341 121.223 -0.001 0.000 2.409 112 L HA 0.456 4.785 4.340 -0.018 0.000 0.262 112 L C -0.897 175.994 176.870 0.035 0.000 0.992 112 L CA -0.852 54.013 54.840 0.041 0.000 0.817 112 L CB 3.292 45.365 42.059 0.024 0.000 1.350 112 L HN -0.375 nan 8.230 nan 0.000 0.411 113 V N 2.426 122.388 119.914 0.080 0.000 2.531 113 V HA 0.435 4.544 4.120 -0.018 0.000 0.301 113 V C -0.549 175.617 176.094 0.120 0.000 1.034 113 V CA -0.628 61.709 62.300 0.061 0.000 0.865 113 V CB 2.351 34.198 31.823 0.039 0.000 0.995 113 V HN 0.412 nan 8.190 nan 0.000 0.424 114 V N 4.515 124.479 119.914 0.082 0.000 2.334 114 V HA 0.725 4.834 4.120 -0.018 0.000 0.281 114 V C 0.446 176.673 176.094 0.223 0.000 1.016 114 V CA -0.416 61.956 62.300 0.119 0.000 0.832 114 V CB 1.475 33.287 31.823 -0.020 0.000 0.999 114 V HN 0.965 nan 8.190 nan 0.000 0.439 115 A N 4.457 127.400 122.820 0.206 0.000 2.305 115 A HA 0.891 5.200 4.320 -0.018 0.000 0.322 115 A C 0.402 178.031 177.584 0.075 0.000 1.187 115 A CA -0.205 51.920 52.037 0.147 0.000 0.825 115 A CB 1.058 20.191 19.000 0.222 0.000 1.164 115 A HN 1.149 nan 8.150 nan 0.000 0.498 116 A N 3.533 126.233 122.820 -0.200 0.000 2.351 116 A HA 0.612 4.921 4.320 -0.018 0.000 0.257 116 A C -1.462 176.009 177.584 -0.189 0.000 1.087 116 A CA -1.362 50.472 52.037 -0.339 0.000 0.798 116 A CB -0.140 18.316 19.000 -0.908 0.000 1.033 116 A HN 0.567 nan 8.150 nan 0.000 0.488 117 P HA -0.132 nan 4.420 nan 0.000 0.218 117 P C 0.948 178.186 177.300 -0.104 0.000 1.148 117 P CA 2.141 65.191 63.100 -0.083 0.000 0.822 117 P CB 0.174 31.842 31.700 -0.054 0.000 0.784 118 A N -0.944 121.773 122.820 -0.171 0.000 2.345 118 A HA 0.226 4.535 4.320 -0.018 0.000 0.225 118 A C 1.001 178.489 177.584 -0.159 0.000 1.243 118 A CA -0.009 51.938 52.037 -0.150 0.000 0.875 118 A CB -0.795 18.105 19.000 -0.167 0.000 0.929 118 A HN 0.277 nan 8.150 nan 0.000 0.502 119 S N -0.062 115.494 115.700 -0.239 0.000 2.600 119 S HA 0.571 5.030 4.470 -0.018 0.000 0.265 119 S C -0.314 174.193 174.600 -0.155 0.000 1.325 119 S CA -0.074 57.931 58.200 -0.324 0.000 1.002 119 S CB 0.317 63.253 63.200 -0.439 0.000 0.921 119 S HN 0.958 nan 8.310 nan 0.000 0.554 120 Y N -2.226 117.810 120.300 -0.440 0.000 2.638 120 Y HA 0.796 5.334 4.550 -0.020 0.000 0.335 120 Y C -1.905 173.652 175.900 -0.572 0.000 1.155 120 Y CA -2.068 55.846 58.100 -0.310 0.000 1.046 120 Y CB 0.857 39.230 38.460 -0.145 0.000 1.303 120 Y HN 0.535 nan 8.280 nan 0.000 0.460 121 F N 1.693 121.698 119.950 0.093 0.000 2.539 121 F HA 0.593 5.112 4.527 -0.013 0.000 0.318 121 F C -0.494 175.385 175.800 0.131 0.000 1.135 121 F CA -0.528 57.490 58.000 0.029 0.000 0.915 121 F CB 2.403 41.403 39.000 -0.000 0.000 1.176 121 F HN 0.661 nan 8.300 nan 0.000 0.440 122 Q N 4.084 124.035 119.800 0.251 0.000 2.295 122 Q HA 0.463 4.793 4.340 -0.018 0.000 0.268 122 Q C -2.008 174.077 176.000 0.140 0.000 1.010 122 Q CA -0.638 55.297 55.803 0.219 0.000 0.856 122 Q CB 2.075 30.967 28.738 0.256 0.000 1.349 122 Q HN 0.821 nan 8.270 nan 0.000 0.412 123 L N 3.661 124.988 121.223 0.173 0.000 2.397 123 L HA 0.431 4.760 4.340 -0.018 0.000 0.263 123 L C 0.843 177.771 176.870 0.097 0.000 1.136 123 L CA -0.180 54.778 54.840 0.197 0.000 1.019 123 L CB 0.582 42.867 42.059 0.376 0.000 1.352 123 L HN 0.830 nan 8.230 nan 0.000 0.420 124 A N 1.290 124.032 122.820 -0.130 0.000 2.235 124 A HA 0.021 4.330 4.320 -0.018 0.000 0.208 124 A C 1.618 179.192 177.584 -0.016 0.000 1.172 124 A CA 0.275 52.287 52.037 -0.041 0.000 0.786 124 A CB -0.427 18.556 19.000 -0.029 0.000 0.804 124 A HN 0.585 nan 8.150 nan 0.000 0.479 125 F N 1.048 121.058 119.950 0.100 0.000 2.091 125 F HA -0.241 4.275 4.527 -0.020 0.000 0.299 125 F C 2.859 178.704 175.800 0.076 0.000 1.103 125 F CA 2.067 60.114 58.000 0.077 0.000 1.228 125 F CB -1.091 37.942 39.000 0.056 0.000 0.984 125 F HN 0.365 nan 8.300 nan 0.000 0.477 126 T N -1.868 112.845 114.554 0.266 0.000 3.072 126 T HA -0.054 4.285 4.350 -0.018 0.000 0.266 126 T C 1.830 176.629 174.700 0.165 0.000 1.127 126 T CA 0.451 62.629 62.100 0.131 0.000 1.107 126 T CB -0.380 68.535 68.868 0.079 0.000 0.910 126 T HN 0.256 nan 8.240 nan 0.000 0.513 127 R N 1.049 121.694 120.500 0.241 0.000 2.152 127 R HA 0.011 4.340 4.340 -0.018 0.000 0.232 127 R C 2.063 178.647 176.300 0.474 0.000 1.117 127 R CA 1.496 57.800 56.100 0.339 0.000 0.981 127 R CB -0.416 30.039 30.300 0.258 0.000 0.870 127 R HN 0.587 nan 8.270 nan 0.000 0.451 128 V N -4.067 116.070 119.914 0.373 0.000 3.427 128 V HA 0.456 4.565 4.120 -0.018 0.000 0.305 128 V C 0.871 177.218 176.094 0.422 0.000 1.412 128 V CA 0.304 62.843 62.300 0.399 0.000 1.086 128 V CB 0.400 32.361 31.823 0.230 0.000 0.964 128 V HN 0.349 nan 8.190 nan 0.000 0.439 129 G N 0.765 109.674 108.800 0.181 0.000 2.137 129 G HA2 -0.205 3.744 3.960 -0.018 0.000 0.237 129 G HA3 -0.205 3.744 3.960 -0.018 0.000 0.237 129 G C -0.193 174.738 174.900 0.052 0.000 1.002 129 G CA 0.553 45.596 45.100 -0.096 0.000 0.702 129 G HN 0.555 nan 8.290 nan 0.000 0.515 130 L N -0.396 120.901 121.223 0.124 0.000 2.335 130 L HA 0.889 5.218 4.340 -0.018 0.000 0.268 130 L C 0.939 177.848 176.870 0.066 0.000 1.016 130 L CA -1.332 53.562 54.840 0.090 0.000 0.805 130 L CB 1.556 43.715 42.059 0.166 0.000 1.311 130 L HN 0.404 nan 8.230 nan 0.000 0.456 131 M N -0.460 119.094 119.600 -0.076 0.000 2.724 131 M HA 0.648 5.117 4.480 -0.018 0.000 0.310 131 M C -2.708 173.191 176.300 -0.669 0.000 1.217 131 M CA -1.989 53.193 55.300 -0.198 0.000 0.894 131 M CB 1.624 34.122 32.600 -0.171 0.000 1.719 131 M HN 0.061 nan 8.290 nan 0.000 0.479 132 P HA 0.099 nan 4.420 nan 0.000 0.267 132 P C -1.614 175.161 177.300 -0.875 0.000 1.200 132 P CA 0.262 62.653 63.100 -1.181 0.000 0.772 132 P CB 0.340 31.840 31.700 -0.333 0.000 0.855 133 D N -0.419 119.531 120.400 -0.751 0.000 2.758 133 D HA 0.449 5.078 4.640 -0.018 0.000 0.279 133 D C 0.845 177.205 176.300 0.100 0.000 1.111 133 D CA -0.504 53.375 54.000 -0.202 0.000 1.109 133 D CB -0.208 40.521 40.800 -0.118 0.000 1.428 133 D HN 0.529 nan 8.370 nan 0.000 0.586 134 G N -1.807 107.102 108.800 0.181 0.000 2.205 134 G HA2 0.043 3.992 3.960 -0.018 0.000 0.269 134 G HA3 0.043 3.992 3.960 -0.018 0.000 0.269 134 G C 1.186 176.192 174.900 0.177 0.000 0.977 134 G CA 1.094 46.386 45.100 0.320 0.000 0.652 134 G HN 1.820 nan 8.290 nan 0.000 0.539 135 G N -1.306 107.543 108.800 0.082 0.000 2.141 135 G HA2 0.138 4.087 3.960 -0.018 0.000 0.231 135 G HA3 0.138 4.087 3.960 -0.018 0.000 0.231 135 G C 1.595 176.519 174.900 0.040 0.000 0.984 135 G CA 1.182 46.310 45.100 0.046 0.000 0.660 135 G HN 2.021 nan 8.290 nan 0.000 0.525 136 A N 0.466 123.317 122.820 0.051 0.000 1.958 136 A HA 0.059 4.368 4.320 -0.018 0.000 0.221 136 A C 2.598 180.200 177.584 0.029 0.000 1.178 136 A CA 2.808 54.879 52.037 0.058 0.000 0.642 136 A CB -0.651 18.408 19.000 0.098 0.000 0.816 136 A HN 1.180 nan 8.150 nan 0.000 0.453 137 S N -0.487 115.213 115.700 -0.001 0.000 2.423 137 S HA 0.103 4.562 4.470 -0.018 0.000 0.231 137 S C 2.067 176.664 174.600 -0.005 0.000 1.014 137 S CA 0.993 59.187 58.200 -0.010 0.000 0.965 137 S CB -0.230 62.950 63.200 -0.033 0.000 0.785 137 S HN 0.813 nan 8.310 nan 0.000 0.495 138 A N 1.105 123.925 122.820 -0.000 0.000 1.943 138 A HA 0.297 4.606 4.320 -0.018 0.000 0.213 138 A C 2.002 179.588 177.584 0.004 0.000 1.181 138 A CA 0.388 52.425 52.037 0.000 0.000 0.653 138 A CB -0.397 18.605 19.000 0.002 0.000 0.833 138 A HN 0.400 nan 8.150 nan 0.000 0.451 139 L N -0.589 120.642 121.223 0.013 0.000 2.044 139 L HA -0.093 4.236 4.340 -0.018 0.000 0.205 139 L C 2.495 179.369 176.870 0.007 0.000 1.075 139 L CA 0.901 55.749 54.840 0.012 0.000 0.747 139 L CB -0.613 41.459 42.059 0.021 0.000 0.903 139 L HN 0.309 nan 8.230 nan 0.000 0.435 140 L N -0.333 120.900 121.223 0.017 0.000 2.042 140 L HA -0.165 4.164 4.340 -0.018 0.000 0.210 140 L C -0.231 176.636 176.870 -0.005 0.000 1.076 140 L CA 1.612 56.462 54.840 0.017 0.000 0.749 140 L CB -1.497 40.588 42.059 0.043 0.000 0.893 140 L HN 0.183 nan 8.230 nan 0.000 0.432 141 P HA -0.166 nan 4.420 nan 0.000 0.218 141 P C 1.501 178.781 177.300 -0.034 0.000 1.149 141 P CA 1.049 64.131 63.100 -0.030 0.000 0.817 141 P CB 0.107 31.791 31.700 -0.027 0.000 0.785 142 L N -1.681 119.528 121.223 -0.024 0.000 2.599 142 L HA 0.073 4.403 4.340 -0.018 0.000 0.230 142 L C 1.784 178.637 176.870 -0.028 0.000 1.141 142 L CA 1.071 55.896 54.840 -0.025 0.000 0.877 142 L CB -1.164 40.885 42.059 -0.016 0.000 1.009 142 L HN 0.091 nan 8.230 nan 0.000 0.447 143 L N -0.679 120.527 121.223 -0.028 0.000 2.265 143 L HA 0.074 4.403 4.340 -0.018 0.000 0.195 143 L C 1.876 178.724 176.870 -0.037 0.000 1.083 143 L CA 0.787 55.609 54.840 -0.030 0.000 0.798 143 L CB 0.039 42.084 42.059 -0.024 0.000 0.989 143 L HN 0.141 nan 8.230 nan 0.000 0.472 144 I N -3.430 117.114 120.570 -0.044 0.000 4.240 144 I HA 0.565 4.724 4.170 -0.018 0.000 0.331 144 I C 0.586 176.602 176.117 -0.169 0.000 1.381 144 I CA -0.123 61.123 61.300 -0.090 0.000 1.136 144 I CB 0.677 38.655 38.000 -0.036 0.000 1.137 144 I HN 0.180 nan 8.210 nan 0.000 0.411 145 G N 2.452 111.182 108.800 -0.116 0.000 2.699 145 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.686 145 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.686 145 G C 0.255 175.090 174.900 -0.108 0.000 1.301 145 G CA 0.050 45.081 45.100 -0.116 0.000 0.816 145 G HN 0.518 nan 8.290 nan 0.000 0.595 146 R N 0.509 120.958 120.500 -0.085 0.000 2.081 146 R HA 0.102 4.431 4.340 -0.018 0.000 0.235 146 R C 2.955 179.207 176.300 -0.080 0.000 1.131 146 R CA 2.506 58.565 56.100 -0.068 0.000 0.960 146 R CB -0.500 29.769 30.300 -0.051 0.000 0.856 146 R HN 1.241 nan 8.270 nan 0.000 0.436 147 A N 1.214 123.971 122.820 -0.106 0.000 1.873 147 A HA -0.133 4.176 4.320 -0.018 0.000 0.215 147 A C 2.192 179.693 177.584 -0.138 0.000 1.186 147 A CA 1.444 53.416 52.037 -0.108 0.000 0.616 147 A CB -0.413 18.518 19.000 -0.114 0.000 0.823 147 A HN 0.383 nan 8.150 nan 0.000 0.442 148 R N -0.824 119.533 120.500 -0.238 0.000 2.148 148 R HA -0.049 4.280 4.340 -0.018 0.000 0.227 148 R C 2.134 178.361 176.300 -0.122 0.000 1.103 148 R CA 1.619 57.530 56.100 -0.316 0.000 0.983 148 R CB -0.549 29.299 30.300 -0.754 0.000 0.874 148 R HN 0.539 nan 8.270 nan 0.000 0.451 149 T N -0.105 114.399 114.554 -0.082 0.000 2.737 149 T HA -0.155 4.184 4.350 -0.018 0.000 0.265 149 T C 1.888 176.598 174.700 0.018 0.000 1.038 149 T CA 1.582 63.680 62.100 -0.003 0.000 1.144 149 T CB -0.266 68.597 68.868 -0.008 0.000 0.866 149 T HN 0.212 nan 8.240 nan 0.000 0.434 150 S N 0.908 116.603 115.700 -0.008 0.000 2.359 150 S HA -0.187 4.272 4.470 -0.018 0.000 0.224 150 S C 2.214 176.831 174.600 0.028 0.000 1.035 150 S CA 1.545 59.748 58.200 0.005 0.000 1.018 150 S CB -0.264 62.929 63.200 -0.012 0.000 0.876 150 S HN 0.443 nan 8.310 nan 0.000 0.448 151 R N -0.020 120.493 120.500 0.022 0.000 2.073 151 R HA -0.038 4.291 4.340 -0.018 0.000 0.234 151 R C 2.559 178.920 176.300 0.102 0.000 1.134 151 R CA 1.871 58.003 56.100 0.054 0.000 0.952 151 R CB -0.381 29.948 30.300 0.049 0.000 0.850 151 R HN 0.466 nan 8.270 nan 0.000 0.433 152 M N 0.021 119.701 119.600 0.133 0.000 2.089 152 M HA -0.226 4.243 4.480 -0.018 0.000 0.257 152 M C 2.446 178.842 176.300 0.160 0.000 1.071 152 M CA 2.186 57.592 55.300 0.177 0.000 1.096 152 M CB -0.332 32.394 32.600 0.210 0.000 1.330 152 M HN 0.377 nan 8.290 nan 0.000 0.403 153 A N -0.383 122.518 122.820 0.134 0.000 1.929 153 A HA -0.093 4.216 4.320 -0.018 0.000 0.216 153 A C 2.043 179.696 177.584 0.116 0.000 1.176 153 A CA 1.381 53.501 52.037 0.139 0.000 0.628 153 A CB -0.457 18.598 19.000 0.092 0.000 0.816 153 A HN 0.493 nan 8.150 nan 0.000 0.444 154 M N -0.547 119.105 119.600 0.087 0.000 2.388 154 M HA -0.043 4.426 4.480 -0.018 0.000 0.265 154 M C 2.061 178.412 176.300 0.085 0.000 1.088 154 M CA 1.643 56.986 55.300 0.070 0.000 1.134 154 M CB -0.130 32.499 32.600 0.047 0.000 1.384 154 M HN 0.623 nan 8.290 nan 0.000 0.447 155 T N -2.884 111.728 114.554 0.097 0.000 3.014 155 T HA 0.450 4.789 4.350 -0.018 0.000 0.250 155 T C 1.049 175.818 174.700 0.114 0.000 1.060 155 T CA 0.397 62.557 62.100 0.100 0.000 1.040 155 T CB 0.144 69.067 68.868 0.093 0.000 0.971 155 T HN 0.379 nan 8.240 nan 0.000 0.497 156 A N 0.886 123.784 122.820 0.131 0.000 2.822 156 A HA -0.182 4.127 4.320 -0.018 0.000 0.287 156 A C 0.071 177.727 177.584 0.119 0.000 1.479 156 A CA 0.992 53.112 52.037 0.138 0.000 0.779 156 A CB -2.565 16.521 19.000 0.142 0.000 1.022 156 A HN 0.771 nan 8.150 nan 0.000 0.532 157 E N -0.060 120.211 120.200 0.119 0.000 2.343 157 E HA 0.361 4.700 4.350 -0.018 0.000 0.269 157 E C 0.234 176.893 176.600 0.099 0.000 1.047 157 E CA -0.513 55.943 56.400 0.093 0.000 0.874 157 E CB 0.574 30.332 29.700 0.096 0.000 1.033 157 E HN 0.488 nan 8.360 nan 0.000 0.409 158 K N 2.389 122.811 120.400 0.036 0.000 2.379 158 K HA 0.168 4.477 4.320 -0.018 0.000 0.284 158 K C -0.395 176.236 176.600 0.052 0.000 1.044 158 K CA -0.228 56.081 56.287 0.036 0.000 0.974 158 K CB 0.510 32.868 32.500 -0.237 0.000 0.962 158 K HN 0.275 nan 8.250 nan 0.000 0.474 159 I N 2.934 123.584 120.570 0.133 0.000 2.321 159 I HA 0.041 4.201 4.170 -0.018 0.000 0.291 159 I C 0.924 177.101 176.117 0.099 0.000 0.998 159 I CA -0.428 60.886 61.300 0.024 0.000 1.227 159 I CB 0.814 38.796 38.000 -0.031 0.000 1.368 159 I HN 0.657 nan 8.210 nan 0.000 0.466 160 S N 4.779 120.473 115.700 -0.009 0.000 2.576 160 S HA 0.285 4.744 4.470 -0.018 0.000 0.272 160 S C 1.434 176.086 174.600 0.087 0.000 1.352 160 S CA 0.089 58.311 58.200 0.036 0.000 1.021 160 S CB 1.238 64.416 63.200 -0.037 0.000 0.887 160 S HN 0.736 nan 8.310 nan 0.000 0.542 161 A N 2.833 125.732 122.820 0.133 0.000 1.892 161 A HA 0.014 4.323 4.320 -0.018 0.000 0.218 161 A C 2.482 180.112 177.584 0.078 0.000 1.188 161 A CA 2.260 54.403 52.037 0.176 0.000 0.631 161 A CB -1.793 17.265 19.000 0.097 0.000 0.822 161 A HN 1.478 nan 8.150 nan 0.000 0.447 162 A N -1.322 121.508 122.820 0.017 0.000 1.902 162 A HA -0.096 4.213 4.320 -0.018 0.000 0.217 162 A C 2.333 179.907 177.584 -0.017 0.000 1.181 162 A CA 2.386 54.434 52.037 0.018 0.000 0.623 162 A CB -1.275 17.721 19.000 -0.007 0.000 0.818 162 A HN 0.454 nan 8.150 nan 0.000 0.443 163 T N 0.186 114.640 114.554 -0.167 0.000 2.737 163 T HA 0.028 4.367 4.350 -0.018 0.000 0.265 163 T C 2.269 176.595 174.700 -0.624 0.000 1.038 163 T CA 1.534 63.362 62.100 -0.453 0.000 1.144 163 T CB -0.501 68.000 68.868 -0.613 0.000 0.866 163 T HN 0.599 nan 8.240 nan 0.000 0.434 164 A N 1.217 123.783 122.820 -0.424 0.000 1.908 164 A HA -0.102 4.207 4.320 -0.018 0.000 0.218 164 A C 2.018 179.533 177.584 -0.115 0.000 1.181 164 A CA 1.604 53.452 52.037 -0.315 0.000 0.627 164 A CB -1.071 17.723 19.000 -0.344 0.000 0.818 164 A HN 0.473 nan 8.150 nan 0.000 0.445 165 F N 1.131 120.984 119.950 -0.162 0.000 2.095 165 F HA -0.126 4.403 4.527 0.003 0.000 0.298 165 F C 2.714 178.491 175.800 -0.037 0.000 1.104 165 F CA 2.521 60.469 58.000 -0.086 0.000 1.232 165 F CB -0.755 38.211 39.000 -0.056 0.000 0.987 165 F HN 0.367 nan 8.300 nan 0.000 0.475 166 E N -0.747 119.437 120.200 -0.027 0.000 2.153 166 E HA -0.251 4.088 4.350 -0.018 0.000 0.194 166 E C 1.766 178.410 176.600 0.073 0.000 0.988 166 E CA 1.574 57.949 56.400 -0.041 0.000 0.811 166 E CB -1.721 28.014 29.700 0.058 0.000 0.746 166 E HN 0.629 nan 8.360 nan 0.000 0.466 167 W N -0.467 120.757 121.300 -0.127 0.000 2.905 167 W HA 0.395 5.034 4.660 -0.034 0.000 0.251 167 W C 1.810 178.234 176.519 -0.158 0.000 1.305 167 W CA 0.746 58.020 57.345 -0.117 0.000 1.465 167 W CB -0.106 29.305 29.460 -0.083 0.000 1.122 167 W HN 0.614 nan 8.180 nan 0.000 0.659 168 G N -0.003 108.792 108.800 -0.009 0.000 2.141 168 G HA2 -0.346 3.603 3.960 -0.018 0.000 0.231 168 G HA3 -0.346 3.603 3.960 -0.018 0.000 0.231 168 G C 1.054 175.915 174.900 -0.064 0.000 0.984 168 G CA 0.334 45.375 45.100 -0.098 0.000 0.660 168 G HN 0.285 nan 8.290 nan 0.000 0.525 169 M N 0.114 119.692 119.600 -0.037 0.000 2.254 169 M HA 0.310 4.779 4.480 -0.018 0.000 0.265 169 M C 1.162 177.364 176.300 -0.163 0.000 1.066 169 M CA 1.649 56.894 55.300 -0.092 0.000 1.123 169 M CB -0.025 32.489 32.600 -0.143 0.000 1.388 169 M HN 0.602 nan 8.290 nan 0.000 0.425 170 I N -3.828 116.661 120.570 -0.135 0.000 2.802 170 I HA 0.355 4.514 4.170 -0.018 0.000 0.298 170 I C 0.844 176.997 176.117 0.061 0.000 1.176 170 I CA -0.729 60.529 61.300 -0.071 0.000 1.025 170 I CB 1.822 39.747 38.000 -0.126 0.000 1.243 170 I HN -0.063 nan 8.210 nan 0.000 0.424 171 S N 1.710 117.477 115.700 0.111 0.000 2.406 171 S HA 0.071 4.530 4.470 -0.018 0.000 0.228 171 S C 0.328 174.996 174.600 0.114 0.000 1.020 171 S CA 0.763 59.027 58.200 0.107 0.000 0.965 171 S CB -0.558 62.753 63.200 0.184 0.000 0.798 171 S HN 0.829 nan 8.310 nan 0.000 0.488 172 H N -0.648 118.560 119.070 0.229 0.000 2.806 172 H HA 0.716 5.266 4.556 -0.009 0.000 0.367 172 H C -1.208 174.110 175.328 -0.017 0.000 1.136 172 H CA -0.671 55.452 56.048 0.125 0.000 1.178 172 H CB 1.763 31.553 29.762 0.046 0.000 1.718 172 H HN 0.224 nan 8.280 nan 0.000 0.540 173 I N 1.734 122.159 120.570 -0.243 0.000 2.689 173 I HA 0.537 4.696 4.170 -0.018 0.000 0.299 173 I C -0.613 175.402 176.117 -0.170 0.000 1.059 173 I CA -0.567 60.560 61.300 -0.288 0.000 1.055 173 I CB 1.768 39.365 38.000 -0.671 0.000 1.243 173 I HN 0.808 nan 8.210 nan 0.000 0.425 174 T N 1.989 116.513 114.554 -0.050 0.000 2.924 174 T HA 0.783 5.122 4.350 -0.018 0.000 0.291 174 T C -0.492 174.198 174.700 -0.016 0.000 1.045 174 T CA -0.598 61.505 62.100 0.005 0.000 1.015 174 T CB 1.734 70.684 68.868 0.137 0.000 1.103 174 T HN 0.633 nan 8.240 nan 0.000 0.496 175 S N 0.601 116.296 115.700 -0.009 0.000 2.704 175 S HA 0.918 5.377 4.470 -0.018 0.000 0.296 175 S C 0.692 175.299 174.600 0.010 0.000 1.138 175 S CA -0.414 57.779 58.200 -0.012 0.000 0.875 175 S CB 0.947 64.127 63.200 -0.034 0.000 1.151 175 S HN 2.306 nan 8.310 nan 0.000 0.500 176 A N 1.649 124.472 122.820 0.005 0.000 5.584 176 A HA -0.230 4.079 4.320 -0.018 0.000 0.303 176 A C 0.659 178.261 177.584 0.031 0.000 1.923 176 A CA 1.420 53.465 52.037 0.013 0.000 0.717 176 A CB -2.231 16.776 19.000 0.010 0.000 1.281 176 A HN 1.552 nan 8.150 nan 0.000 0.379 177 D N 0.158 120.580 120.400 0.036 0.000 2.491 177 D HA 0.234 4.863 4.640 -0.018 0.000 0.228 177 D C 0.712 177.052 176.300 0.066 0.000 1.183 177 D CA 0.732 54.764 54.000 0.054 0.000 0.827 177 D CB -0.189 40.634 40.800 0.039 0.000 0.989 177 D HN 0.719 nan 8.370 nan 0.000 0.494 178 E N -0.730 119.510 120.200 0.068 0.000 2.472 178 E HA -0.059 4.281 4.350 -0.018 0.000 0.196 178 E C 0.963 177.604 176.600 0.069 0.000 1.033 178 E CA -0.319 56.111 56.400 0.050 0.000 0.886 178 E CB -0.007 29.709 29.700 0.027 0.000 0.944 178 E HN 0.244 nan 8.360 nan 0.000 0.492 179 Y N 3.107 123.409 120.300 0.003 0.000 2.030 179 Y HA -0.340 4.198 4.550 -0.020 0.000 0.272 179 Y C 2.030 177.931 175.900 0.002 0.000 1.185 179 Y CA 2.015 60.120 58.100 0.010 0.000 1.120 179 Y CB -0.051 38.436 38.460 0.044 0.000 0.955 179 Y HN -0.065 nan 8.280 nan 0.000 0.495 180 E N -0.093 119.973 120.200 -0.223 0.000 2.085 180 E HA -0.178 4.161 4.350 -0.018 0.000 0.194 180 E C 2.353 178.818 176.600 -0.225 0.000 0.994 180 E CA 1.598 57.812 56.400 -0.310 0.000 0.801 180 E CB -0.534 29.108 29.700 -0.097 0.000 0.743 180 E HN 0.536 nan 8.360 nan 0.000 0.453 181 S N 0.720 116.346 115.700 -0.124 0.000 2.368 181 S HA -0.078 4.381 4.470 -0.018 0.000 0.224 181 S C 2.348 176.887 174.600 -0.102 0.000 1.029 181 S CA 0.923 59.069 58.200 -0.089 0.000 0.988 181 S CB -0.182 62.991 63.200 -0.045 0.000 0.838 181 S HN 0.044 nan 8.310 nan 0.000 0.462 182 V N 2.037 121.885 119.914 -0.111 0.000 2.307 182 V HA -0.107 4.002 4.120 -0.018 0.000 0.245 182 V C 2.267 178.261 176.094 -0.167 0.000 1.045 182 V CA 1.395 63.633 62.300 -0.102 0.000 1.024 182 V CB -0.742 31.044 31.823 -0.061 0.000 0.651 182 V HN 0.351 nan 8.190 nan 0.000 0.449 183 L N 0.275 121.338 121.223 -0.266 0.000 2.013 183 L HA -0.201 4.128 4.340 -0.018 0.000 0.212 183 L C 2.455 179.205 176.870 -0.199 0.000 1.073 183 L CA 2.622 57.286 54.840 -0.293 0.000 0.753 183 L CB -1.080 40.685 42.059 -0.490 0.000 0.890 183 L HN 0.357 nan 8.230 nan 0.000 0.432 184 T N -0.484 113.965 114.554 -0.175 0.000 2.720 184 T HA -0.172 4.167 4.350 -0.018 0.000 0.268 184 T C 1.492 176.141 174.700 -0.084 0.000 1.037 184 T CA 1.567 63.600 62.100 -0.112 0.000 1.144 184 T CB -0.392 68.421 68.868 -0.092 0.000 0.864 184 T HN 0.420 nan 8.240 nan 0.000 0.444 185 D N 0.704 121.055 120.400 -0.082 0.000 2.117 185 D HA -0.053 4.576 4.640 -0.018 0.000 0.197 185 D C 2.273 178.537 176.300 -0.060 0.000 0.987 185 D CA 0.663 54.630 54.000 -0.054 0.000 0.829 185 D CB -0.584 40.192 40.800 -0.041 0.000 0.961 185 D HN 0.201 nan 8.370 nan 0.000 0.460 186 V N 0.966 120.817 119.914 -0.105 0.000 2.343 186 V HA -0.197 3.913 4.120 -0.018 0.000 0.247 186 V C 2.441 178.478 176.094 -0.095 0.000 1.051 186 V CA 0.970 63.190 62.300 -0.133 0.000 1.036 186 V CB -0.388 31.264 31.823 -0.285 0.000 0.654 186 V HN 0.124 nan 8.190 nan 0.000 0.451 187 L N 0.936 122.105 121.223 -0.091 0.000 2.017 187 L HA -0.141 4.188 4.340 -0.018 0.000 0.208 187 L C 2.831 179.688 176.870 -0.021 0.000 1.073 187 L CA 2.736 57.541 54.840 -0.058 0.000 0.745 187 L CB -0.885 41.136 42.059 -0.062 0.000 0.894 187 L HN 0.311 nan 8.230 nan 0.000 0.432 188 R N -0.824 119.665 120.500 -0.019 0.000 2.073 188 R HA -0.145 4.184 4.340 -0.018 0.000 0.234 188 R C 2.481 178.796 176.300 0.025 0.000 1.134 188 R CA 1.871 57.972 56.100 0.003 0.000 0.952 188 R CB -1.931 28.366 30.300 -0.004 0.000 0.850 188 R HN 0.594 nan 8.270 nan 0.000 0.433 189 S N -0.127 115.586 115.700 0.023 0.000 2.348 189 S HA -0.119 4.340 4.470 -0.018 0.000 0.221 189 S C 2.138 176.800 174.600 0.104 0.000 1.033 189 S CA 1.670 59.903 58.200 0.055 0.000 1.010 189 S CB -0.352 62.874 63.200 0.044 0.000 0.891 189 S HN 0.386 nan 8.310 nan 0.000 0.442 190 V N 2.282 122.240 119.914 0.073 0.000 2.427 190 V HA -0.088 4.021 4.120 -0.018 0.000 0.248 190 V C 2.717 178.937 176.094 0.210 0.000 1.051 190 V CA 1.901 64.273 62.300 0.120 0.000 1.048 190 V CB -0.982 30.794 31.823 -0.078 0.000 0.666 190 V HN 0.773 nan 8.190 nan 0.000 0.456 191 S N 0.731 116.498 115.700 0.111 0.000 2.481 191 S HA -0.008 4.451 4.470 -0.018 0.000 0.231 191 S C 1.735 176.396 174.600 0.103 0.000 0.996 191 S CA 1.055 59.318 58.200 0.106 0.000 0.942 191 S CB -0.221 63.015 63.200 0.059 0.000 0.768 191 S HN 0.562 nan 8.310 nan 0.000 0.520 192 G N 0.523 109.383 108.800 0.099 0.000 3.233 192 G HA2 0.529 4.478 3.960 -0.018 0.000 0.234 192 G HA3 0.529 4.478 3.960 -0.018 0.000 0.234 192 G C 0.507 175.452 174.900 0.074 0.000 1.137 192 G CA -0.008 45.136 45.100 0.072 0.000 0.763 192 G HN 0.659 nan 8.290 nan 0.000 0.549 193 G N 0.443 109.328 108.800 0.141 0.000 2.563 193 G HA2 0.498 4.447 3.960 -0.018 0.000 0.283 193 G HA3 0.498 4.447 3.960 -0.018 0.000 0.283 193 G C -2.183 172.617 174.900 -0.166 0.000 1.309 193 G CA -1.108 44.040 45.100 0.080 0.000 1.022 193 G HN 0.001 nan 8.290 nan 0.000 0.501 194 P HA 0.141 nan 4.420 nan 0.000 0.238 194 P C 0.888 177.826 177.300 -0.603 0.000 1.794 194 P CA -0.074 62.738 63.100 -0.481 0.000 1.088 194 P CB 0.153 31.579 31.700 -0.457 0.000 1.923 195 T N 1.704 116.106 114.554 -0.254 0.000 2.680 195 T HA -0.198 4.141 4.350 -0.018 0.000 0.268 195 T C 1.782 176.493 174.700 0.019 0.000 1.033 195 T CA 1.493 63.582 62.100 -0.019 0.000 1.152 195 T CB -0.496 68.412 68.868 0.068 0.000 0.859 195 T HN 0.254 nan 8.240 nan 0.000 0.452 196 L N 0.607 121.831 121.223 0.002 0.000 2.093 196 L HA 0.005 4.334 4.340 -0.018 0.000 0.208 196 L C 3.079 180.057 176.870 0.179 0.000 1.085 196 L CA 1.094 55.998 54.840 0.106 0.000 0.755 196 L CB -0.731 41.406 42.059 0.129 0.000 0.904 196 L HN 0.242 nan 8.230 nan 0.000 0.435 197 A N -0.061 122.773 122.820 0.023 0.000 1.969 197 A HA -0.159 4.151 4.320 -0.018 0.000 0.218 197 A C 2.008 179.705 177.584 0.188 0.000 1.169 197 A CA 1.229 53.305 52.037 0.064 0.000 0.635 197 A CB -0.569 18.374 19.000 -0.094 0.000 0.810 197 A HN 0.270 nan 8.150 nan 0.000 0.445 198 F N 0.408 120.429 119.950 0.117 0.000 2.146 198 F HA 0.005 4.521 4.527 -0.018 0.000 0.298 198 F C 2.637 178.485 175.800 0.080 0.000 1.096 198 F CA 0.462 58.515 58.000 0.088 0.000 1.275 198 F CB -1.397 37.639 39.000 0.060 0.000 1.008 198 F HN 0.259 nan 8.300 nan 0.000 0.480 199 G N -1.188 107.757 108.800 0.242 0.000 2.418 199 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.217 199 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.217 199 G C 1.588 176.489 174.900 0.002 0.000 1.158 199 G CA 0.604 45.746 45.100 0.070 0.000 0.771 199 G HN 0.367 nan 8.290 nan 0.000 0.545 200 W N 1.038 122.382 121.300 0.074 0.000 2.355 200 W HA -0.016 4.632 4.660 -0.020 0.000 0.309 200 W C 3.138 179.696 176.519 0.064 0.000 1.206 200 W CA 1.694 59.072 57.345 0.055 0.000 1.284 200 W CB -0.665 28.817 29.460 0.038 0.000 1.145 200 W HN 0.067 nan 8.180 nan 0.000 0.502 201 T N 0.492 115.246 114.554 0.335 0.000 2.653 201 T HA -0.298 4.041 4.350 -0.018 0.000 0.268 201 T C 1.634 176.427 174.700 0.155 0.000 1.035 201 T CA 1.991 64.228 62.100 0.229 0.000 1.154 201 T CB -0.382 68.630 68.868 0.240 0.000 0.862 201 T HN 0.136 nan 8.240 nan 0.000 0.441 202 K N 0.338 120.814 120.400 0.126 0.000 2.057 202 K HA -0.079 4.230 4.320 -0.018 0.000 0.207 202 K C 2.588 179.214 176.600 0.042 0.000 1.049 202 K CA 1.036 57.362 56.287 0.064 0.000 0.931 202 K CB -0.168 32.355 32.500 0.039 0.000 0.714 202 K HN 0.215 nan 8.250 nan 0.000 0.440 203 R N 0.702 121.219 120.500 0.028 0.000 2.081 203 R HA -0.133 4.196 4.340 -0.018 0.000 0.235 203 R C 2.196 178.533 176.300 0.061 0.000 1.131 203 R CA 1.441 57.540 56.100 -0.001 0.000 0.960 203 R CB -0.195 30.039 30.300 -0.109 0.000 0.856 203 R HN 0.175 nan 8.270 nan 0.000 0.436 204 A N 1.013 123.906 122.820 0.122 0.000 1.898 204 A HA -0.149 4.160 4.320 -0.018 0.000 0.216 204 A C 2.005 179.634 177.584 0.074 0.000 1.181 204 A CA 1.064 53.172 52.037 0.118 0.000 0.620 204 A CB -0.555 18.530 19.000 0.143 0.000 0.819 204 A HN 0.363 nan 8.150 nan 0.000 0.442 205 L N -0.336 120.927 121.223 0.067 0.000 2.093 205 L HA 0.008 4.337 4.340 -0.018 0.000 0.208 205 L C 2.662 179.550 176.870 0.031 0.000 1.085 205 L CA 1.876 56.743 54.840 0.045 0.000 0.755 205 L CB -0.871 41.214 42.059 0.043 0.000 0.904 205 L HN 0.357 nan 8.230 nan 0.000 0.435 206 A N -0.603 122.235 122.820 0.029 0.000 1.902 206 A HA -0.096 4.213 4.320 -0.018 0.000 0.217 206 A C 2.437 180.032 177.584 0.018 0.000 1.181 206 A CA 1.676 53.724 52.037 0.018 0.000 0.623 206 A CB -1.062 17.944 19.000 0.009 0.000 0.818 206 A HN 0.501 nan 8.150 nan 0.000 0.443 207 A N -0.354 122.481 122.820 0.025 0.000 1.972 207 A HA 0.206 4.515 4.320 -0.018 0.000 0.219 207 A C 2.382 179.980 177.584 0.022 0.000 1.169 207 A CA 1.882 53.934 52.037 0.025 0.000 0.635 207 A CB -0.753 18.269 19.000 0.036 0.000 0.810 207 A HN 1.018 nan 8.150 nan 0.000 0.446 208 A N -0.889 121.945 122.820 0.025 0.000 2.016 208 A HA 0.073 4.383 4.320 -0.018 0.000 0.217 208 A C 2.171 179.762 177.584 0.011 0.000 1.162 208 A CA 2.172 54.220 52.037 0.019 0.000 0.662 208 A CB -0.507 18.506 19.000 0.022 0.000 0.812 208 A HN 0.778 nan 8.150 nan 0.000 0.450 209 T N -4.559 110.002 114.554 0.011 0.000 2.966 209 T HA 0.349 4.688 4.350 -0.018 0.000 0.254 209 T C 0.941 175.644 174.700 0.005 0.000 0.961 209 T CA 0.185 62.288 62.100 0.005 0.000 0.915 209 T CB -0.176 68.695 68.868 0.004 0.000 1.186 209 T HN 0.158 nan 8.240 nan 0.000 0.505 210 L N 1.107 122.334 121.223 0.008 0.000 2.910 210 L HA 0.601 4.930 4.340 -0.018 0.000 0.252 210 L C 2.509 179.383 176.870 0.006 0.000 1.195 210 L CA 0.027 54.872 54.840 0.008 0.000 1.003 210 L CB -0.044 42.021 42.059 0.010 0.000 1.328 210 L HN 0.293 nan 8.230 nan 0.000 0.540 211 A N 0.340 123.163 122.820 0.005 0.000 1.978 211 A HA -0.155 4.154 4.320 -0.018 0.000 0.220 211 A C 1.951 179.536 177.584 0.001 0.000 1.170 211 A CA 1.501 53.541 52.037 0.004 0.000 0.636 211 A CB -0.084 18.918 19.000 0.004 0.000 0.810 211 A HN 0.339 nan 8.150 nan 0.000 0.448 212 E N -0.812 119.388 120.200 0.000 0.000 2.474 212 E HA 0.075 4.414 4.350 -0.018 0.000 0.195 212 E C 1.520 178.120 176.600 -0.001 0.000 1.039 212 E CA -0.117 56.281 56.400 -0.002 0.000 0.881 212 E CB -0.062 29.635 29.700 -0.005 0.000 0.970 212 E HN 0.519 nan 8.360 nan 0.000 0.486 213 L N 1.595 122.820 121.223 0.003 0.000 1.989 213 L HA -0.171 4.158 4.340 -0.018 0.000 0.211 213 L C 2.145 179.018 176.870 0.006 0.000 1.071 213 L CA 2.039 56.884 54.840 0.008 0.000 0.749 213 L CB -0.335 41.732 42.059 0.014 0.000 0.890 213 L HN 0.035 nan 8.230 nan 0.000 0.431 214 E N -0.748 119.455 120.200 0.004 0.000 2.031 214 E HA -0.184 4.156 4.350 -0.018 0.000 0.193 214 E C -0.392 176.206 176.600 -0.005 0.000 0.994 214 E CA 1.577 57.978 56.400 0.001 0.000 0.800 214 E CB -0.793 28.907 29.700 0.000 0.000 0.752 214 E HN 0.424 nan 8.360 nan 0.000 0.447 215 P HA -0.150 nan 4.420 nan 0.000 0.215 215 P C 1.470 178.761 177.300 -0.014 0.000 1.153 215 P CA 0.991 64.084 63.100 -0.010 0.000 0.853 215 P CB 0.023 31.718 31.700 -0.009 0.000 0.788 216 V N -0.256 119.650 119.914 -0.013 0.000 2.358 216 V HA -0.255 3.854 4.120 -0.018 0.000 0.246 216 V C 2.581 178.662 176.094 -0.022 0.000 1.047 216 V CA 1.784 64.073 62.300 -0.018 0.000 1.035 216 V CB -1.212 30.602 31.823 -0.014 0.000 0.658 216 V HN 0.165 nan 8.190 nan 0.000 0.452 217 Q N -0.454 119.338 119.800 -0.013 0.000 2.124 217 Q HA -0.172 4.157 4.340 -0.018 0.000 0.202 217 Q C 2.427 178.412 176.000 -0.026 0.000 0.977 217 Q CA 1.686 57.481 55.803 -0.014 0.000 0.850 217 Q CB -0.368 28.372 28.738 0.002 0.000 0.901 217 Q HN 0.689 nan 8.270 nan 0.000 0.429 218 A N 1.031 123.837 122.820 -0.023 0.000 1.877 218 A HA -0.196 4.113 4.320 -0.018 0.000 0.216 218 A C 2.029 179.592 177.584 -0.035 0.000 1.186 218 A CA 1.259 53.279 52.037 -0.028 0.000 0.620 218 A CB -0.707 18.280 19.000 -0.022 0.000 0.822 218 A HN 0.316 nan 8.150 nan 0.000 0.443 219 I N -0.253 120.296 120.570 -0.035 0.000 2.208 219 I HA -0.311 3.848 4.170 -0.018 0.000 0.245 219 I C 2.500 178.583 176.117 -0.056 0.000 1.097 219 I CA 1.873 63.148 61.300 -0.041 0.000 1.363 219 I CB -0.538 37.439 38.000 -0.038 0.000 1.051 219 I HN 0.448 nan 8.210 nan 0.000 0.413 220 E N 0.935 121.096 120.200 -0.064 0.000 2.077 220 E HA -0.201 4.139 4.350 -0.018 0.000 0.193 220 E C 2.369 178.913 176.600 -0.093 0.000 0.989 220 E CA 1.281 57.626 56.400 -0.091 0.000 0.800 220 E CB -0.227 29.412 29.700 -0.102 0.000 0.746 220 E HN 0.540 nan 8.360 nan 0.000 0.452 221 A N 1.538 124.314 122.820 -0.073 0.000 1.898 221 A HA -0.252 4.057 4.320 -0.018 0.000 0.216 221 A C 2.106 179.646 177.584 -0.072 0.000 1.181 221 A CA 1.560 53.553 52.037 -0.073 0.000 0.620 221 A CB -0.445 18.520 19.000 -0.058 0.000 0.819 221 A HN 0.255 nan 8.150 nan 0.000 0.442 222 E N -0.456 119.707 120.200 -0.061 0.000 2.051 222 E HA -0.146 4.193 4.350 -0.018 0.000 0.192 222 E C 2.078 178.639 176.600 -0.065 0.000 0.991 222 E CA 1.171 57.537 56.400 -0.056 0.000 0.799 222 E CB -0.419 29.254 29.700 -0.044 0.000 0.748 222 E HN 0.509 nan 8.360 nan 0.000 0.449 223 G N 0.388 109.145 108.800 -0.072 0.000 2.418 223 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.217 223 G HA3 -0.314 3.635 3.960 -0.018 0.000 0.217 223 G C 1.535 176.374 174.900 -0.102 0.000 1.158 223 G CA 0.824 45.876 45.100 -0.080 0.000 0.771 223 G HN 0.228 nan 8.290 nan 0.000 0.545 224 Q N -0.043 119.684 119.800 -0.121 0.000 2.135 224 Q HA 0.040 4.369 4.340 -0.018 0.000 0.204 224 Q C 2.553 178.456 176.000 -0.162 0.000 0.981 224 Q CA 1.024 56.736 55.803 -0.153 0.000 0.856 224 Q CB -0.361 28.287 28.738 -0.150 0.000 0.902 224 Q HN 0.536 nan 8.270 nan 0.000 0.425 225 L N -0.826 120.324 121.223 -0.121 0.000 2.056 225 L HA -0.170 4.159 4.340 -0.018 0.000 0.207 225 L C 2.308 179.121 176.870 -0.095 0.000 1.078 225 L CA 1.047 55.823 54.840 -0.107 0.000 0.749 225 L CB -0.678 41.335 42.059 -0.077 0.000 0.901 225 L HN 0.266 nan 8.230 nan 0.000 0.433 226 A N 0.139 122.912 122.820 -0.079 0.000 1.883 226 A HA -0.186 4.123 4.320 -0.018 0.000 0.217 226 A C 2.213 179.756 177.584 -0.068 0.000 1.186 226 A CA 1.605 53.606 52.037 -0.059 0.000 0.624 226 A CB -0.758 18.214 19.000 -0.046 0.000 0.822 226 A HN 0.377 nan 8.150 nan 0.000 0.444 227 L N 0.221 121.384 121.223 -0.099 0.000 2.217 227 L HA -0.099 4.230 4.340 -0.018 0.000 0.211 227 L C 2.409 179.188 176.870 -0.151 0.000 1.107 227 L CA 1.061 55.844 54.840 -0.095 0.000 0.783 227 L CB -0.455 41.542 42.059 -0.104 0.000 0.919 227 L HN 0.438 nan 8.230 nan 0.000 0.442 228 V N -3.832 115.891 119.914 -0.319 0.000 3.078 228 V HA -0.086 4.023 4.120 -0.018 0.000 0.265 228 V C 1.831 177.919 176.094 -0.011 0.000 1.122 228 V CA 1.154 63.136 62.300 -0.529 0.000 1.141 228 V CB -0.538 30.930 31.823 -0.592 0.000 0.735 228 V HN 0.348 nan 8.190 nan 0.000 0.498 229 E N 1.596 121.798 120.200 0.003 0.000 2.474 229 E HA 0.108 4.447 4.350 -0.018 0.000 0.194 229 E C 1.211 177.854 176.600 0.071 0.000 1.041 229 E CA 0.792 57.222 56.400 0.049 0.000 0.874 229 E CB 0.212 29.917 29.700 0.008 0.000 0.914 229 E HN 0.896 nan 8.360 nan 0.000 0.498 230 T N -2.732 111.883 114.554 0.102 0.000 2.918 230 T HA 0.525 4.864 4.350 -0.018 0.000 0.283 230 T C 1.267 176.016 174.700 0.082 0.000 1.001 230 T CA -0.099 62.043 62.100 0.070 0.000 1.041 230 T CB 1.985 70.900 68.868 0.079 0.000 1.028 230 T HN -0.081 nan 8.240 nan 0.000 0.511 231 A N 0.847 123.636 122.820 -0.052 0.000 2.014 231 A HA 0.019 4.328 4.320 -0.018 0.000 0.218 231 A C 1.944 179.581 177.584 0.088 0.000 1.163 231 A CA 1.112 53.096 52.037 -0.089 0.000 0.652 231 A CB -0.848 17.881 19.000 -0.450 0.000 0.808 231 A HN 0.874 nan 8.150 nan 0.000 0.449 232 D N -0.923 119.591 120.400 0.191 0.000 2.117 232 D HA -0.129 4.500 4.640 -0.018 0.000 0.197 232 D C 1.535 178.067 176.300 0.385 0.000 0.987 232 D CA 1.169 55.388 54.000 0.366 0.000 0.829 232 D CB -0.364 40.591 40.800 0.259 0.000 0.961 232 D HN 0.465 nan 8.370 nan 0.000 0.460 233 F N 1.950 121.984 119.950 0.141 0.000 2.134 233 F HA -0.102 4.414 4.527 -0.018 0.000 0.299 233 F C 2.175 178.054 175.800 0.133 0.000 1.097 233 F CA 1.345 59.422 58.000 0.128 0.000 1.264 233 F CB -0.138 38.897 39.000 0.058 0.000 1.001 233 F HN -0.202 nan 8.300 nan 0.000 0.479 234 R N 0.096 120.518 120.500 -0.130 0.000 2.080 234 R HA -0.242 4.087 4.340 -0.018 0.000 0.236 234 R C 2.209 178.419 176.300 -0.150 0.000 1.137 234 R CA 1.917 57.880 56.100 -0.228 0.000 0.943 234 R CB -0.791 29.468 30.300 -0.067 0.000 0.846 234 R HN 0.339 nan 8.270 nan 0.000 0.431 235 E N 0.317 120.508 120.200 -0.015 0.000 2.058 235 E HA -0.145 4.194 4.350 -0.018 0.000 0.194 235 E C 1.953 178.539 176.600 -0.023 0.000 0.997 235 E CA 1.861 58.254 56.400 -0.012 0.000 0.801 235 E CB -0.614 29.103 29.700 0.030 0.000 0.746 235 E HN 0.343 nan 8.360 nan 0.000 0.450 236 G N 0.393 109.270 108.800 0.129 0.000 2.459 236 G HA2 -0.287 3.662 3.960 -0.018 0.000 0.217 236 G HA3 -0.287 3.662 3.960 -0.018 0.000 0.217 236 G C 1.765 176.707 174.900 0.070 0.000 1.183 236 G CA 1.624 46.853 45.100 0.214 0.000 0.776 236 G HN 0.499 nan 8.290 nan 0.000 0.552 237 A N 0.478 123.210 122.820 -0.147 0.000 1.877 237 A HA -0.045 4.264 4.320 -0.018 0.000 0.216 237 A C 2.351 179.917 177.584 -0.030 0.000 1.186 237 A CA 1.983 53.917 52.037 -0.171 0.000 0.620 237 A CB -0.515 18.174 19.000 -0.518 0.000 0.822 237 A HN 0.374 nan 8.150 nan 0.000 0.443 238 R N -0.505 119.946 120.500 -0.081 0.000 2.083 238 R HA -0.123 4.206 4.340 -0.018 0.000 0.237 238 R C 2.330 178.630 176.300 0.000 0.000 1.137 238 R CA 1.520 57.599 56.100 -0.036 0.000 0.951 238 R CB -0.428 29.838 30.300 -0.056 0.000 0.851 238 R HN 0.450 nan 8.270 nan 0.000 0.434 239 A N 0.100 122.915 122.820 -0.009 0.000 1.972 239 A HA -0.192 4.117 4.320 -0.018 0.000 0.219 239 A C 1.963 179.564 177.584 0.028 0.000 1.169 239 A CA 1.242 53.266 52.037 -0.020 0.000 0.635 239 A CB -0.717 18.234 19.000 -0.081 0.000 0.810 239 A HN 0.531 nan 8.150 nan 0.000 0.446 240 F N 0.432 120.358 119.950 -0.039 0.000 2.084 240 F HA -0.139 4.377 4.527 -0.019 0.000 0.296 240 F C 2.465 178.255 175.800 -0.017 0.000 1.111 240 F CA 1.945 59.937 58.000 -0.012 0.000 1.224 240 F CB -0.178 38.829 39.000 0.012 0.000 0.991 240 F HN 0.087 nan 8.300 nan 0.000 0.471 241 R N 0.187 120.796 120.500 0.181 0.000 2.115 241 R HA -0.118 4.211 4.340 -0.018 0.000 0.230 241 R C 1.673 177.956 176.300 -0.029 0.000 1.111 241 R CA 1.585 57.731 56.100 0.077 0.000 0.976 241 R CB -0.432 29.930 30.300 0.104 0.000 0.870 241 R HN 0.433 nan 8.270 nan 0.000 0.445 242 E N 0.355 120.535 120.200 -0.033 0.000 2.494 242 E HA 0.030 4.369 4.350 -0.018 0.000 0.193 242 E C -0.013 176.539 176.600 -0.079 0.000 1.074 242 E CA 0.163 56.533 56.400 -0.049 0.000 0.867 242 E CB 0.173 29.851 29.700 -0.037 0.000 0.924 242 E HN 0.286 nan 8.360 nan 0.000 0.502 243 R N 1.290 121.712 120.500 -0.129 0.000 3.127 243 R HA -0.246 4.083 4.340 -0.018 0.000 0.247 243 R C -0.120 176.115 176.300 -0.109 0.000 0.896 243 R CA 1.752 57.757 56.100 -0.158 0.000 0.624 243 R CB -2.818 27.397 30.300 -0.142 0.000 1.154 243 R HN 0.572 nan 8.270 nan 0.000 0.474 244 R N -1.739 118.703 120.500 -0.097 0.000 2.844 244 R HA 0.760 5.089 4.340 -0.018 0.000 0.264 244 R C -0.762 175.493 176.300 -0.074 0.000 1.077 244 R CA -0.289 55.766 56.100 -0.076 0.000 0.953 244 R CB 0.606 30.866 30.300 -0.066 0.000 1.272 244 R HN 0.135 nan 8.270 nan 0.000 0.447 245 T N 3.009 117.517 114.554 -0.076 0.000 2.771 245 T HA 0.342 4.681 4.350 -0.018 0.000 0.291 245 T C -2.150 172.455 174.700 -0.159 0.000 0.954 245 T CA -1.099 60.947 62.100 -0.090 0.000 1.045 245 T CB 1.010 69.838 68.868 -0.068 0.000 0.917 245 T HN 0.412 nan 8.240 nan 0.000 0.484 246 P HA 0.226 nan 4.420 nan 0.000 0.269 246 P C -0.392 176.604 177.300 -0.507 0.000 1.215 246 P CA -0.333 62.457 63.100 -0.516 0.000 0.780 246 P CB 0.319 31.383 31.700 -1.060 0.000 0.898 247 N N 2.256 120.707 118.700 -0.416 0.000 2.936 247 N HA 0.351 5.080 4.740 -0.018 0.000 0.243 247 N C -0.587 174.845 175.510 -0.131 0.000 1.149 247 N CA -0.687 52.231 53.050 -0.219 0.000 0.914 247 N CB -0.358 38.074 38.487 -0.093 0.000 1.179 247 N HN 0.161 nan 8.380 nan 0.000 0.502 248 F N 0.188 120.173 119.950 0.059 0.000 2.410 248 F HA 0.589 5.105 4.527 -0.018 0.000 0.334 248 F C 1.802 177.636 175.800 0.056 0.000 1.134 248 F CA -0.036 58.010 58.000 0.078 0.000 1.227 248 F CB 1.492 40.539 39.000 0.079 0.000 1.194 248 F HN 0.560 nan 8.300 nan 0.000 0.571 249 R N 0.606 121.281 120.500 0.292 0.000 2.531 249 R HA 0.462 4.791 4.340 -0.018 0.000 0.316 249 R C 1.072 177.386 176.300 0.022 0.000 0.955 249 R CA 0.345 56.482 56.100 0.062 0.000 1.120 249 R CB -0.570 29.640 30.300 -0.151 0.000 1.361 249 R HN 1.367 nan 8.270 nan 0.000 0.534 250 G N 1.991 110.878 108.800 0.144 0.000 2.225 250 G HA2 -0.202 3.747 3.960 -0.018 0.000 0.264 250 G HA3 -0.202 3.747 3.960 -0.018 0.000 0.264 250 G C -0.047 174.953 174.900 0.168 0.000 1.060 250 G CA 0.861 46.021 45.100 0.100 0.000 0.833 250 G HN 1.655 nan 8.290 nan 0.000 0.498 251 H N 0.000 119.109 119.070 0.064 0.000 2.539 251 H HA 0.000 4.545 4.556 -0.018 0.000 0.296 251 H CA 0.000 56.082 56.048 0.056 0.000 1.023 251 H CB 0.000 29.793 29.762 0.051 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496