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 3ek6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSELSYRRIL LKLSGEALMG DGDYGIDPKV INRLAHEVIE AQQAGAQVAL DATA SEQUENCE VIGGGNIFRG AGLAASGMDR VTGDHMGMLA TVINALAMQD ALEKLGAKVR DATA SEQUENCE VMSAIKINDV CEDFIRRRAI RHLEKGRIAI FAAGTGNPFF TTDSGAALRA DATA SEQUENCE IEIGADLLLK ATKVDGVYDK DPKKHSDAVR YDSLTYDEVI MQGLEVMDTA DATA SEQUENCE AFALARDSDL PLRIFGMSEP GVLLRILHGA QIGTLVQGRS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.095 176.300 -0.342 0.000 1.140 1 M CA 0.000 55.050 55.300 -0.416 0.000 0.988 1 M CB 0.000 32.187 32.600 -0.689 0.000 1.302 2 S N 1.221 116.821 115.700 -0.167 0.000 2.691 2 S HA 0.260 4.730 4.470 -0.000 0.000 0.241 2 S C 0.362 174.982 174.600 0.033 0.000 1.077 2 S CA 0.533 58.710 58.200 -0.038 0.000 0.900 2 S CB 0.539 63.725 63.200 -0.022 0.000 0.805 2 S HN 0.657 nan 8.310 nan 0.000 0.529 3 E N 1.402 121.605 120.200 0.005 0.000 2.354 3 E HA 0.322 4.672 4.350 -0.000 0.000 0.269 3 E C -1.009 175.661 176.600 0.118 0.000 1.036 3 E CA -0.096 56.330 56.400 0.044 0.000 0.876 3 E CB 0.966 30.670 29.700 0.006 0.000 1.009 3 E HN 0.394 nan 8.360 nan 0.000 0.416 4 L N 2.138 123.420 121.223 0.099 0.000 2.326 4 L HA 0.126 4.466 4.340 -0.000 0.000 0.278 4 L C 1.129 178.001 176.870 0.005 0.000 1.092 4 L CA -0.172 54.729 54.840 0.101 0.000 0.810 4 L CB 1.318 43.416 42.059 0.064 0.000 1.153 4 L HN 0.598 nan 8.230 nan 0.000 0.439 5 S N 1.202 116.884 115.700 -0.030 0.000 2.461 5 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 5 S C -0.437 173.786 174.600 -0.629 0.000 1.005 5 S CA 0.878 58.897 58.200 -0.300 0.000 0.942 5 S CB -0.051 62.967 63.200 -0.303 0.000 0.776 5 S HN 0.384 nan 8.310 nan 0.000 0.514 6 Y N -0.138 120.162 120.300 0.000 0.000 2.354 6 Y HA 0.445 4.995 4.550 -0.000 0.000 0.330 6 Y C 0.675 176.572 175.900 -0.005 0.000 1.011 6 Y CA -1.066 57.030 58.100 -0.006 0.000 1.099 6 Y CB 1.232 39.678 38.460 -0.022 0.000 1.179 6 Y HN -0.190 nan 8.280 nan 0.000 0.442 7 R N 1.926 122.502 120.500 0.126 0.000 2.087 7 R HA 0.237 4.577 4.340 -0.000 0.000 0.216 7 R C 0.187 176.537 176.300 0.083 0.000 1.114 7 R CA 0.474 56.622 56.100 0.080 0.000 1.002 7 R CB 0.412 30.742 30.300 0.050 0.000 0.903 7 R HN 0.648 nan 8.270 nan 0.000 0.445 8 R N 1.826 122.384 120.500 0.096 0.000 2.360 8 R HA 0.339 4.679 4.340 -0.000 0.000 0.318 8 R C -0.853 175.500 176.300 0.089 0.000 0.950 8 R CA -0.506 55.646 56.100 0.086 0.000 0.837 8 R CB 0.972 31.323 30.300 0.084 0.000 1.165 8 R HN 0.307 nan 8.270 nan 0.000 0.458 9 I N 1.488 122.100 120.570 0.069 0.000 2.740 9 I HA 0.543 4.712 4.170 -0.000 0.000 0.303 9 I C -1.533 174.623 176.117 0.064 0.000 1.044 9 I CA -1.328 59.999 61.300 0.045 0.000 1.064 9 I CB 2.177 40.177 38.000 0.000 0.000 1.249 9 I HN 0.550 nan 8.210 nan 0.000 0.433 10 L N 5.576 126.839 121.223 0.067 0.000 2.319 10 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 10 L C -1.328 175.591 176.870 0.082 0.000 1.005 10 L CA -0.780 54.119 54.840 0.098 0.000 0.828 10 L CB 1.555 43.695 42.059 0.135 0.000 1.227 10 L HN 0.700 nan 8.230 nan 0.000 0.415 11 L N 5.928 127.200 121.223 0.081 0.000 2.282 11 L HA 0.502 4.842 4.340 -0.000 0.000 0.288 11 L C -0.691 176.238 176.870 0.099 0.000 1.033 11 L CA 0.080 54.980 54.840 0.100 0.000 0.807 11 L CB 0.876 42.995 42.059 0.099 0.000 1.209 11 L HN 0.495 nan 8.230 nan 0.000 0.423 12 K N 6.527 126.992 120.400 0.107 0.000 2.274 12 K HA 0.544 4.864 4.320 -0.000 0.000 0.262 12 K C -1.736 174.898 176.600 0.058 0.000 0.961 12 K CA -0.463 55.874 56.287 0.084 0.000 0.833 12 K CB 0.905 33.457 32.500 0.087 0.000 1.102 12 K HN 0.749 nan 8.250 nan 0.000 0.436 13 L N 1.778 123.025 121.223 0.041 0.000 2.354 13 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 13 L C 0.327 177.208 176.870 0.018 0.000 1.005 13 L CA -1.091 53.757 54.840 0.013 0.000 0.819 13 L CB 1.953 44.016 42.059 0.006 0.000 1.311 13 L HN 0.508 nan 8.230 nan 0.000 0.423 14 S N 0.525 116.228 115.700 0.005 0.000 2.579 14 S HA 0.092 4.562 4.470 -0.000 0.000 0.275 14 S C 1.211 175.822 174.600 0.019 0.000 1.345 14 S CA 0.070 58.278 58.200 0.015 0.000 1.031 14 S CB 1.401 64.602 63.200 0.002 0.000 0.892 14 S HN 0.907 nan 8.310 nan 0.000 0.529 15 G N 1.815 110.635 108.800 0.034 0.000 2.418 15 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 15 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 15 G C 1.276 176.190 174.900 0.024 0.000 1.158 15 G CA 0.562 45.684 45.100 0.037 0.000 0.771 15 G HN 0.820 nan 8.290 nan 0.000 0.545 16 E N 1.422 121.633 120.200 0.019 0.000 2.265 16 E HA -0.059 4.290 4.350 -0.000 0.000 0.196 16 E C 2.488 179.082 176.600 -0.010 0.000 0.996 16 E CA 0.957 57.360 56.400 0.005 0.000 0.832 16 E CB -0.740 28.961 29.700 0.002 0.000 0.756 16 E HN 0.382 nan 8.360 nan 0.000 0.491 17 A N 1.159 123.972 122.820 -0.013 0.000 2.076 17 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 17 A C 2.095 179.669 177.584 -0.017 0.000 1.160 17 A CA 1.024 53.048 52.037 -0.022 0.000 0.653 17 A CB -0.358 18.625 19.000 -0.028 0.000 0.801 17 A HN 0.187 nan 8.150 nan 0.000 0.455 18 L N -1.738 119.479 121.223 -0.009 0.000 2.509 18 L HA 0.210 4.550 4.340 -0.000 0.000 0.222 18 L C 2.286 179.143 176.870 -0.022 0.000 1.123 18 L CA 0.979 55.814 54.840 -0.009 0.000 0.856 18 L CB -0.428 41.633 42.059 0.003 0.000 0.985 18 L HN 0.444 nan 8.230 nan 0.000 0.456 19 M N -1.681 117.902 119.600 -0.027 0.000 2.288 19 M HA 0.145 4.625 4.480 -0.000 0.000 0.266 19 M C 1.472 177.733 176.300 -0.065 0.000 1.072 19 M CA 1.012 56.282 55.300 -0.050 0.000 1.132 19 M CB -0.049 32.529 32.600 -0.037 0.000 1.386 19 M HN 0.368 nan 8.290 nan 0.000 0.432 20 G N 0.554 109.325 108.800 -0.048 0.000 2.556 20 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.283 20 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.283 20 G C 0.118 174.987 174.900 -0.052 0.000 1.177 20 G CA 0.277 45.348 45.100 -0.048 0.000 0.978 20 G HN 0.432 nan 8.290 nan 0.000 0.554 21 D N 1.997 122.363 120.400 -0.056 0.000 2.347 21 D HA 0.191 4.831 4.640 -0.000 0.000 0.215 21 D C 1.701 177.961 176.300 -0.068 0.000 0.976 21 D CA 1.182 55.150 54.000 -0.053 0.000 0.884 21 D CB -0.429 40.343 40.800 -0.046 0.000 0.915 21 D HN 0.672 nan 8.370 nan 0.000 0.526 22 G N 0.972 109.711 108.800 -0.102 0.000 2.621 22 G HA2 0.165 4.125 3.960 -0.000 0.000 0.271 22 G HA3 0.165 4.125 3.960 -0.000 0.000 0.271 22 G C 0.246 175.073 174.900 -0.122 0.000 1.236 22 G CA -0.338 44.669 45.100 -0.155 0.000 0.958 22 G HN 0.010 nan 8.290 nan 0.000 0.512 23 D N -2.623 117.704 120.400 -0.122 0.000 2.398 23 D HA 0.210 4.850 4.640 -0.000 0.000 0.210 23 D C 0.018 176.388 176.300 0.116 0.000 1.094 23 D CA 0.038 54.045 54.000 0.012 0.000 0.839 23 D CB 0.064 40.908 40.800 0.074 0.000 0.963 23 D HN 0.538 nan 8.370 nan 0.000 0.506 24 Y N -2.838 117.457 120.300 -0.009 0.000 2.725 24 Y HA 0.599 5.149 4.550 -0.001 0.000 0.333 24 Y C 0.698 176.599 175.900 0.002 0.000 1.242 24 Y CA -1.072 57.026 58.100 -0.005 0.000 1.059 24 Y CB 0.674 39.131 38.460 -0.005 0.000 1.306 24 Y HN 0.091 nan 8.280 nan 0.000 0.454 25 G N 1.000 109.911 108.800 0.184 0.000 2.539 25 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.256 25 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.256 25 G C -1.296 173.603 174.900 -0.002 0.000 1.233 25 G CA -0.053 45.119 45.100 0.119 0.000 0.936 25 G HN 1.023 nan 8.290 nan 0.000 0.571 26 I N 0.877 121.434 120.570 -0.023 0.000 2.498 26 I HA 0.313 4.482 4.170 -0.000 0.000 0.290 26 I C -0.948 175.137 176.117 -0.053 0.000 1.032 26 I CA -0.626 60.658 61.300 -0.027 0.000 1.073 26 I CB 2.068 40.069 38.000 0.001 0.000 1.251 26 I HN 0.556 nan 8.210 nan 0.000 0.426 27 D N 8.849 129.216 120.400 -0.056 0.000 2.347 27 D HA 0.209 4.849 4.640 -0.000 0.000 0.235 27 D C -1.696 174.585 176.300 -0.032 0.000 1.149 27 D CA -2.050 51.916 54.000 -0.056 0.000 0.850 27 D CB 1.855 42.618 40.800 -0.061 0.000 1.061 27 D HN 0.183 nan 8.370 nan 0.000 0.487 28 P HA -0.169 nan 4.420 nan 0.000 0.217 28 P C 0.919 178.213 177.300 -0.010 0.000 1.148 28 P CA 1.235 64.328 63.100 -0.013 0.000 0.828 28 P CB 0.427 32.121 31.700 -0.010 0.000 0.783 29 K N -0.641 119.749 120.400 -0.016 0.000 2.103 29 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 29 K C 2.073 178.666 176.600 -0.013 0.000 1.052 29 K CA 0.913 57.191 56.287 -0.015 0.000 0.945 29 K CB -0.583 31.904 32.500 -0.021 0.000 0.722 29 K HN 0.004 nan 8.250 nan 0.000 0.443 30 V N 1.763 121.667 119.914 -0.016 0.000 2.307 30 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 30 V C 2.153 178.246 176.094 -0.001 0.000 1.045 30 V CA 1.492 63.785 62.300 -0.012 0.000 1.024 30 V CB -0.268 31.543 31.823 -0.020 0.000 0.651 30 V HN 0.305 nan 8.190 nan 0.000 0.449 31 I N 0.373 120.943 120.570 -0.001 0.000 2.493 31 I HA -0.234 3.935 4.170 -0.000 0.000 0.254 31 I C 2.282 178.410 176.117 0.017 0.000 1.160 31 I CA 1.506 62.810 61.300 0.007 0.000 1.445 31 I CB -0.103 37.900 38.000 0.005 0.000 1.086 31 I HN 0.421 nan 8.210 nan 0.000 0.433 32 N N 1.027 119.737 118.700 0.017 0.000 2.084 32 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 32 N C 1.997 177.539 175.510 0.053 0.000 1.030 32 N CA 1.545 54.613 53.050 0.030 0.000 0.849 32 N CB -0.039 38.459 38.487 0.018 0.000 1.012 32 N HN 0.173 nan 8.380 nan 0.000 0.423 33 R N -0.219 120.301 120.500 0.033 0.000 2.091 33 R HA -0.090 4.249 4.340 -0.000 0.000 0.238 33 R C 1.891 178.239 176.300 0.080 0.000 1.136 33 R CA 0.781 56.907 56.100 0.043 0.000 0.959 33 R CB -0.522 29.783 30.300 0.008 0.000 0.856 33 R HN 0.279 nan 8.270 nan 0.000 0.437 34 L N 0.756 122.011 121.223 0.053 0.000 2.012 34 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 34 L C 2.384 179.289 176.870 0.058 0.000 1.073 34 L CA 2.062 56.932 54.840 0.051 0.000 0.748 34 L CB -1.316 40.761 42.059 0.029 0.000 0.891 34 L HN 0.181 nan 8.230 nan 0.000 0.431 35 A N -1.249 121.602 122.820 0.052 0.000 1.908 35 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 35 A C 2.193 179.805 177.584 0.047 0.000 1.181 35 A CA 2.023 54.083 52.037 0.038 0.000 0.627 35 A CB -0.947 18.072 19.000 0.032 0.000 0.818 35 A HN 0.672 nan 8.150 nan 0.000 0.445 36 H N -0.390 118.683 119.070 0.004 0.000 2.321 36 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 36 H C 2.032 177.366 175.328 0.010 0.000 1.087 36 H CA 1.858 57.910 56.048 0.007 0.000 1.319 36 H CB 0.081 29.848 29.762 0.008 0.000 1.379 36 H HN 0.399 nan 8.280 nan 0.000 0.501 37 E N 0.064 120.359 120.200 0.159 0.000 2.085 37 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 37 E C 2.551 179.161 176.600 0.018 0.000 0.994 37 E CA 1.099 57.558 56.400 0.098 0.000 0.801 37 E CB -0.413 29.353 29.700 0.109 0.000 0.743 37 E HN 0.387 nan 8.360 nan 0.000 0.453 38 V N 1.517 121.436 119.914 0.008 0.000 2.307 38 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 38 V C 2.445 178.512 176.094 -0.044 0.000 1.045 38 V CA 1.348 63.642 62.300 -0.011 0.000 1.024 38 V CB -0.444 31.375 31.823 -0.007 0.000 0.651 38 V HN 0.178 nan 8.190 nan 0.000 0.449 39 I N -0.016 120.508 120.570 -0.077 0.000 2.208 39 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 39 I C 2.593 178.639 176.117 -0.118 0.000 1.097 39 I CA 1.925 63.163 61.300 -0.105 0.000 1.363 39 I CB -0.400 37.516 38.000 -0.141 0.000 1.051 39 I HN 0.420 nan 8.210 nan 0.000 0.413 40 E N 1.228 121.333 120.200 -0.158 0.000 2.070 40 E HA -0.301 4.049 4.350 -0.000 0.000 0.197 40 E C 2.291 178.856 176.600 -0.058 0.000 1.004 40 E CA 1.615 57.948 56.400 -0.112 0.000 0.805 40 E CB -0.073 29.579 29.700 -0.079 0.000 0.744 40 E HN 0.501 nan 8.360 nan 0.000 0.451 41 A N 0.988 123.778 122.820 -0.049 0.000 1.865 41 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 41 A C 2.147 179.710 177.584 -0.035 0.000 1.191 41 A CA 2.218 54.227 52.037 -0.047 0.000 0.623 41 A CB -0.919 18.058 19.000 -0.037 0.000 0.826 41 A HN 0.445 nan 8.150 nan 0.000 0.444 42 Q N -0.230 119.550 119.800 -0.033 0.000 2.124 42 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 42 Q C 1.960 177.949 176.000 -0.018 0.000 0.977 42 Q CA 2.319 58.108 55.803 -0.023 0.000 0.850 42 Q CB -0.475 28.246 28.738 -0.028 0.000 0.901 42 Q HN 0.745 nan 8.270 nan 0.000 0.429 43 Q N -0.526 119.258 119.800 -0.027 0.000 2.230 43 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 43 Q C 1.832 177.833 176.000 0.002 0.000 0.963 43 Q CA 0.960 56.753 55.803 -0.017 0.000 0.866 43 Q CB -0.106 28.614 28.738 -0.029 0.000 0.931 43 Q HN 0.578 nan 8.270 nan 0.000 0.452 44 A N 0.012 122.834 122.820 0.004 0.000 2.239 44 A HA 0.171 4.490 4.320 -0.000 0.000 0.209 44 A C 1.488 179.092 177.584 0.034 0.000 1.171 44 A CA 1.036 53.092 52.037 0.032 0.000 0.768 44 A CB -0.352 18.662 19.000 0.023 0.000 0.790 44 A HN 0.483 nan 8.150 nan 0.000 0.478 45 G N -2.613 106.198 108.800 0.017 0.000 2.184 45 G HA2 0.151 4.111 3.960 -0.000 0.000 0.206 45 G HA3 0.151 4.111 3.960 -0.000 0.000 0.206 45 G C 0.402 175.314 174.900 0.020 0.000 0.995 45 G CA 0.108 45.220 45.100 0.021 0.000 0.651 45 G HN 1.526 nan 8.290 nan 0.000 0.511 46 A N 0.111 122.938 122.820 0.011 0.000 2.407 46 A HA 0.640 4.960 4.320 -0.000 0.000 0.248 46 A C 0.489 178.084 177.584 0.018 0.000 1.082 46 A CA 0.324 52.371 52.037 0.017 0.000 0.785 46 A CB 0.279 19.281 19.000 0.003 0.000 1.020 46 A HN 0.478 nan 8.150 nan 0.000 0.489 47 Q N 0.663 120.482 119.800 0.032 0.000 2.360 47 Q HA 0.445 4.785 4.340 -0.000 0.000 0.254 47 Q C -0.513 175.509 176.000 0.037 0.000 0.975 47 Q CA -0.464 55.361 55.803 0.036 0.000 0.912 47 Q CB 1.578 30.347 28.738 0.051 0.000 1.212 47 Q HN 0.685 nan 8.270 nan 0.000 0.452 48 V N 0.013 119.938 119.914 0.019 0.000 2.495 48 V HA 0.932 5.052 4.120 -0.000 0.000 0.298 48 V C -0.880 175.207 176.094 -0.011 0.000 1.031 48 V CA -0.572 61.734 62.300 0.011 0.000 0.871 48 V CB 1.384 33.205 31.823 -0.003 0.000 0.988 48 V HN 0.731 nan 8.190 nan 0.000 0.432 49 A N 6.467 129.291 122.820 0.007 0.000 2.337 49 A HA 0.921 5.240 4.320 -0.000 0.000 0.329 49 A C -0.794 176.772 177.584 -0.030 0.000 1.146 49 A CA -0.834 51.172 52.037 -0.052 0.000 0.800 49 A CB 1.299 20.375 19.000 0.126 0.000 1.220 49 A HN 1.051 nan 8.150 nan 0.000 0.472 50 L N 1.857 123.010 121.223 -0.116 0.000 2.362 50 L HA 0.705 5.045 4.340 -0.000 0.000 0.271 50 L C -1.055 175.824 176.870 0.016 0.000 1.002 50 L CA -0.991 53.830 54.840 -0.033 0.000 0.818 50 L CB 2.132 44.161 42.059 -0.050 0.000 1.298 50 L HN 0.417 nan 8.230 nan 0.000 0.420 51 V N 4.007 123.967 119.914 0.077 0.000 2.569 51 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 51 V C -0.398 175.738 176.094 0.070 0.000 1.044 51 V CA -0.255 62.109 62.300 0.106 0.000 0.874 51 V CB 2.292 34.200 31.823 0.143 0.000 1.002 51 V HN 0.505 nan 8.190 nan 0.000 0.424 52 I N 3.553 124.158 120.570 0.059 0.000 2.465 52 I HA 0.623 4.793 4.170 -0.000 0.000 0.291 52 I C 1.011 177.158 176.117 0.051 0.000 1.014 52 I CA -0.480 60.848 61.300 0.046 0.000 1.093 52 I CB 2.044 40.064 38.000 0.033 0.000 1.267 52 I HN 0.684 nan 8.210 nan 0.000 0.431 53 G N 2.821 111.651 108.800 0.049 0.000 2.611 53 G HA2 0.366 4.325 3.960 -0.000 0.000 0.273 53 G HA3 0.366 4.325 3.960 -0.000 0.000 0.273 53 G C 0.750 175.687 174.900 0.062 0.000 1.305 53 G CA 0.060 45.194 45.100 0.056 0.000 1.010 53 G HN 0.852 nan 8.290 nan 0.000 0.509 54 G N -1.682 107.167 108.800 0.080 0.000 3.377 54 G HA2 0.351 4.311 3.960 -0.000 0.000 0.257 54 G HA3 0.351 4.311 3.960 -0.000 0.000 0.257 54 G C 1.235 176.225 174.900 0.151 0.000 1.038 54 G CA 0.985 46.147 45.100 0.104 0.000 0.809 54 G HN 0.936 nan 8.290 nan 0.000 0.526 55 G N 1.554 110.431 108.800 0.128 0.000 2.498 55 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 55 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 55 G C 1.405 176.351 174.900 0.077 0.000 1.119 55 G CA 1.059 46.228 45.100 0.115 0.000 0.766 55 G HN 0.665 nan 8.290 nan 0.000 0.552 56 N N -0.578 118.169 118.700 0.077 0.000 2.457 56 N HA 0.050 4.790 4.740 -0.000 0.000 0.180 56 N C 1.642 177.217 175.510 0.109 0.000 1.050 56 N CA 0.483 53.577 53.050 0.073 0.000 0.906 56 N CB 0.049 38.568 38.487 0.053 0.000 0.968 56 N HN 0.258 nan 8.380 nan 0.000 0.445 57 I N -0.738 119.906 120.570 0.123 0.000 3.443 57 I HA 0.120 4.289 4.170 -0.000 0.000 0.277 57 I C 0.122 176.335 176.117 0.159 0.000 1.169 57 I CA 0.044 61.426 61.300 0.137 0.000 1.419 57 I CB -0.577 37.501 38.000 0.131 0.000 1.331 57 I HN 0.099 nan 8.210 nan 0.000 0.458 58 F N 6.068 126.035 119.950 0.027 0.000 2.652 58 F HA 0.315 4.842 4.527 -0.000 0.000 0.352 58 F C 0.641 176.449 175.800 0.014 0.000 1.259 58 F CA -0.481 57.528 58.000 0.015 0.000 1.249 58 F CB -0.376 38.631 39.000 0.011 0.000 1.628 58 F HN 0.072 nan 8.300 nan 0.000 0.654 59 R N 3.033 123.393 120.500 -0.233 0.000 2.752 59 R HA 0.864 5.203 4.340 -0.000 0.000 0.271 59 R C -0.320 175.860 176.300 -0.200 0.000 1.026 59 R CA -0.685 55.262 56.100 -0.254 0.000 0.901 59 R CB 1.062 31.309 30.300 -0.089 0.000 1.243 59 R HN 0.685 nan 8.270 nan 0.000 0.463 60 G N -0.709 107.991 108.800 -0.166 0.000 2.730 60 G HA2 0.113 4.073 3.960 -0.000 0.000 0.686 60 G HA3 0.113 4.073 3.960 -0.000 0.000 0.686 60 G C 0.513 175.331 174.900 -0.137 0.000 1.343 60 G CA -0.064 44.965 45.100 -0.119 0.000 0.826 60 G HN 1.104 nan 8.290 nan 0.000 0.582 61 A N -0.217 122.549 122.820 -0.091 0.000 1.972 61 A HA 0.300 4.619 4.320 -0.000 0.000 0.219 61 A C 2.677 180.219 177.584 -0.070 0.000 1.169 61 A CA 2.584 54.575 52.037 -0.076 0.000 0.635 61 A CB -0.591 18.378 19.000 -0.051 0.000 0.810 61 A HN 2.314 nan 8.150 nan 0.000 0.446 62 G N -1.199 107.562 108.800 -0.065 0.000 2.539 62 G HA2 0.187 4.146 3.960 -0.000 0.000 0.215 62 G HA3 0.187 4.146 3.960 -0.000 0.000 0.215 62 G C 1.446 176.327 174.900 -0.032 0.000 1.141 62 G CA 0.621 45.696 45.100 -0.041 0.000 0.806 62 G HN 0.395 nan 8.290 nan 0.000 0.533 63 L N 0.110 121.290 121.223 -0.072 0.000 2.265 63 L HA 0.323 4.663 4.340 -0.000 0.000 0.195 63 L C 2.214 178.987 176.870 -0.162 0.000 1.083 63 L CA 0.622 55.439 54.840 -0.037 0.000 0.798 63 L CB 0.008 42.044 42.059 -0.038 0.000 0.989 63 L HN 0.146 nan 8.230 nan 0.000 0.472 64 A N 0.980 123.479 122.820 -0.535 0.000 3.135 64 A HA 0.531 4.851 4.320 -0.000 0.000 0.253 64 A C 0.560 178.004 177.584 -0.232 0.000 1.638 64 A CA -0.269 51.355 52.037 -0.690 0.000 1.295 64 A CB -1.015 17.417 19.000 -0.947 0.000 1.106 64 A HN 0.243 nan 8.150 nan 0.000 0.648 65 A N 0.349 123.114 122.820 -0.091 0.000 2.548 65 A HA 0.333 4.652 4.320 -0.000 0.000 0.247 65 A C 1.407 178.978 177.584 -0.022 0.000 1.067 65 A CA 0.451 52.464 52.037 -0.040 0.000 0.757 65 A CB -0.004 18.995 19.000 -0.001 0.000 0.996 65 A HN 0.811 nan 8.150 nan 0.000 0.504 66 S N 2.083 117.767 115.700 -0.027 0.000 2.493 66 S HA -0.007 4.463 4.470 -0.000 0.000 0.243 66 S C 1.283 175.885 174.600 0.003 0.000 0.991 66 S CA 1.189 59.380 58.200 -0.015 0.000 0.957 66 S CB 0.109 63.298 63.200 -0.018 0.000 0.756 66 S HN 1.231 nan 8.310 nan 0.000 0.521 67 G N -0.009 108.796 108.800 0.009 0.000 4.165 67 G HA2 0.379 4.339 3.960 -0.000 0.000 0.287 67 G HA3 0.379 4.339 3.960 -0.000 0.000 0.287 67 G C -0.088 174.825 174.900 0.023 0.000 1.019 67 G CA -0.483 44.626 45.100 0.016 0.000 0.806 67 G HN 0.320 nan 8.290 nan 0.000 0.447 68 M N 0.862 120.481 119.600 0.031 0.000 2.157 68 M HA 0.220 4.700 4.480 -0.000 0.000 0.304 68 M C -0.053 176.265 176.300 0.030 0.000 1.171 68 M CA -0.302 55.020 55.300 0.037 0.000 1.157 68 M CB 0.706 33.342 32.600 0.061 0.000 1.403 68 M HN 0.087 nan 8.290 nan 0.000 0.473 69 D N 1.670 122.082 120.400 0.020 0.000 2.450 69 D HA -0.056 4.584 4.640 -0.000 0.000 0.247 69 D C 0.677 176.951 176.300 -0.043 0.000 1.162 69 D CA 0.078 54.080 54.000 0.004 0.000 0.879 69 D CB 0.881 41.683 40.800 0.003 0.000 1.163 69 D HN 0.596 nan 8.370 nan 0.000 0.472 70 R N 3.277 123.740 120.500 -0.063 0.000 2.081 70 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 70 R C 1.869 177.925 176.300 -0.408 0.000 1.131 70 R CA 1.551 57.535 56.100 -0.194 0.000 0.960 70 R CB -0.725 29.474 30.300 -0.168 0.000 0.856 70 R HN 0.439 nan 8.270 nan 0.000 0.436 71 V N 0.291 119.952 119.914 -0.422 0.000 2.332 71 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 71 V C 2.090 177.850 176.094 -0.557 0.000 1.055 71 V CA 2.446 64.413 62.300 -0.554 0.000 1.038 71 V CB -0.807 30.830 31.823 -0.311 0.000 0.651 71 V HN 0.501 nan 8.190 nan 0.000 0.450 72 T N 0.268 114.665 114.554 -0.262 0.000 2.746 72 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 72 T C 1.929 176.533 174.700 -0.160 0.000 1.039 72 T CA 1.544 63.569 62.100 -0.126 0.000 1.142 72 T CB -0.697 68.157 68.868 -0.023 0.000 0.866 72 T HN 0.628 nan 8.240 nan 0.000 0.444 73 G N 1.667 110.365 108.800 -0.169 0.000 2.446 73 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 73 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 73 G C 1.321 175.870 174.900 -0.585 0.000 1.168 73 G CA 0.990 45.947 45.100 -0.239 0.000 0.771 73 G HN 0.377 nan 8.290 nan 0.000 0.551 74 D N -0.040 120.092 120.400 -0.447 0.000 2.144 74 D HA -0.066 4.573 4.640 -0.000 0.000 0.199 74 D C 2.219 178.344 176.300 -0.292 0.000 0.984 74 D CA 0.768 54.524 54.000 -0.407 0.000 0.834 74 D CB -0.314 40.235 40.800 -0.419 0.000 0.955 74 D HN 0.277 nan 8.370 nan 0.000 0.465 75 H N 0.081 119.003 119.070 -0.248 0.000 2.353 75 H HA 0.025 4.580 4.556 -0.000 0.000 0.300 75 H C 2.272 177.474 175.328 -0.209 0.000 1.090 75 H CA 0.761 56.703 56.048 -0.176 0.000 1.327 75 H CB -0.383 29.308 29.762 -0.119 0.000 1.383 75 H HN 0.210 nan 8.280 nan 0.000 0.508 76 M N -0.486 119.009 119.600 -0.176 0.000 2.080 76 M HA -0.103 4.377 4.480 -0.000 0.000 0.260 76 M C 2.622 178.716 176.300 -0.343 0.000 1.068 76 M CA 1.714 56.866 55.300 -0.246 0.000 1.109 76 M CB -0.541 31.893 32.600 -0.275 0.000 1.342 76 M HN 0.305 nan 8.290 nan 0.000 0.405 77 G N 0.118 108.538 108.800 -0.632 0.000 2.418 77 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 77 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 77 G C 1.533 176.351 174.900 -0.136 0.000 1.158 77 G CA 0.727 45.593 45.100 -0.391 0.000 0.771 77 G HN 0.342 nan 8.290 nan 0.000 0.545 78 M N -0.130 119.405 119.600 -0.110 0.000 2.080 78 M HA -0.035 4.445 4.480 -0.000 0.000 0.260 78 M C 2.394 178.685 176.300 -0.016 0.000 1.068 78 M CA 0.984 56.266 55.300 -0.030 0.000 1.109 78 M CB -0.349 32.254 32.600 0.006 0.000 1.342 78 M HN 0.099 nan 8.290 nan 0.000 0.405 79 L N -0.003 121.204 121.223 -0.026 0.000 2.083 79 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 79 L C 2.811 179.688 176.870 0.012 0.000 1.083 79 L CA 1.932 56.768 54.840 -0.007 0.000 0.752 79 L CB -1.969 40.084 42.059 -0.009 0.000 0.899 79 L HN 0.270 nan 8.230 nan 0.000 0.433 80 A N -1.156 121.674 122.820 0.016 0.000 1.908 80 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 80 A C 2.440 180.051 177.584 0.046 0.000 1.181 80 A CA 2.290 54.358 52.037 0.051 0.000 0.627 80 A CB -0.878 18.177 19.000 0.091 0.000 0.818 80 A HN 0.385 nan 8.150 nan 0.000 0.445 81 T N -0.482 114.093 114.554 0.035 0.000 2.746 81 T HA -0.111 4.238 4.350 -0.000 0.000 0.267 81 T C 1.864 176.587 174.700 0.038 0.000 1.039 81 T CA 1.628 63.752 62.100 0.039 0.000 1.142 81 T CB -0.341 68.548 68.868 0.034 0.000 0.866 81 T HN 0.177 nan 8.240 nan 0.000 0.444 82 V N 1.229 121.163 119.914 0.033 0.000 2.358 82 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 82 V C 2.339 178.450 176.094 0.029 0.000 1.047 82 V CA 1.364 63.683 62.300 0.032 0.000 1.035 82 V CB -0.554 31.284 31.823 0.026 0.000 0.658 82 V HN 0.501 nan 8.190 nan 0.000 0.452 83 I N 0.554 121.143 120.570 0.030 0.000 2.208 83 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 83 I C 2.257 178.392 176.117 0.031 0.000 1.097 83 I CA 2.085 63.404 61.300 0.031 0.000 1.363 83 I CB -0.581 37.443 38.000 0.039 0.000 1.051 83 I HN 0.423 nan 8.210 nan 0.000 0.413 84 N N 0.565 119.286 118.700 0.035 0.000 2.166 84 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 84 N C 1.971 177.494 175.510 0.021 0.000 1.019 84 N CA 1.085 54.154 53.050 0.031 0.000 0.856 84 N CB -0.156 38.352 38.487 0.036 0.000 0.993 84 N HN 0.331 nan 8.380 nan 0.000 0.426 85 A N 1.203 124.036 122.820 0.022 0.000 1.902 85 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 85 A C 2.126 179.712 177.584 0.003 0.000 1.181 85 A CA 1.006 53.050 52.037 0.011 0.000 0.623 85 A CB -0.676 18.335 19.000 0.019 0.000 0.818 85 A HN 0.185 nan 8.150 nan 0.000 0.443 86 L N -0.955 120.274 121.223 0.009 0.000 2.083 86 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 86 L C 3.042 179.914 176.870 0.004 0.000 1.083 86 L CA 1.078 55.922 54.840 0.006 0.000 0.752 86 L CB -0.431 41.634 42.059 0.011 0.000 0.899 86 L HN 0.452 nan 8.230 nan 0.000 0.433 87 A N -0.927 121.898 122.820 0.009 0.000 1.968 87 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 87 A C 2.173 179.759 177.584 0.004 0.000 1.169 87 A CA 1.321 53.364 52.037 0.009 0.000 0.638 87 A CB -0.343 18.666 19.000 0.015 0.000 0.812 87 A HN 0.317 nan 8.150 nan 0.000 0.446 88 M N -0.128 119.473 119.600 0.001 0.000 2.175 88 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 88 M C 2.146 178.438 176.300 -0.014 0.000 1.063 88 M CA 2.054 57.351 55.300 -0.005 0.000 1.119 88 M CB -0.672 31.923 32.600 -0.008 0.000 1.377 88 M HN 0.600 nan 8.290 nan 0.000 0.415 89 Q N -0.572 119.217 119.800 -0.018 0.000 2.050 89 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 89 Q C 1.654 177.642 176.000 -0.020 0.000 0.980 89 Q CA 2.373 58.159 55.803 -0.027 0.000 0.840 89 Q CB -0.283 28.437 28.738 -0.029 0.000 0.898 89 Q HN 0.633 nan 8.270 nan 0.000 0.424 90 D N -0.503 119.891 120.400 -0.011 0.000 2.092 90 D HA -0.169 4.470 4.640 -0.000 0.000 0.193 90 D C 1.805 178.102 176.300 -0.004 0.000 0.994 90 D CA 1.826 55.822 54.000 -0.006 0.000 0.828 90 D CB -0.141 40.658 40.800 -0.001 0.000 0.963 90 D HN 0.429 nan 8.370 nan 0.000 0.450 91 A N -0.049 122.770 122.820 -0.001 0.000 1.908 91 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 91 A C 2.301 179.885 177.584 0.001 0.000 1.181 91 A CA 1.138 53.178 52.037 0.003 0.000 0.627 91 A CB -0.879 18.125 19.000 0.008 0.000 0.818 91 A HN 0.331 nan 8.150 nan 0.000 0.445 92 L N -0.910 120.308 121.223 -0.008 0.000 2.017 92 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 92 L C 2.638 179.498 176.870 -0.018 0.000 1.073 92 L CA 1.706 56.537 54.840 -0.016 0.000 0.745 92 L CB -0.555 41.487 42.059 -0.027 0.000 0.894 92 L HN 0.463 nan 8.230 nan 0.000 0.432 93 E N 0.062 120.251 120.200 -0.019 0.000 2.110 93 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 93 E C 2.080 178.673 176.600 -0.011 0.000 0.988 93 E CA 0.966 57.355 56.400 -0.018 0.000 0.804 93 E CB 0.020 29.709 29.700 -0.020 0.000 0.745 93 E HN 0.390 nan 8.360 nan 0.000 0.458 94 K N 0.103 120.500 120.400 -0.005 0.000 2.360 94 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 94 K C 1.067 177.669 176.600 0.004 0.000 1.046 94 K CA 0.475 56.763 56.287 0.001 0.000 0.945 94 K CB 0.187 32.690 32.500 0.005 0.000 0.750 94 K HN 0.020 nan 8.250 nan 0.000 0.464 95 L N -0.626 120.598 121.223 0.001 0.000 2.667 95 L HA 0.188 4.528 4.340 -0.000 0.000 0.232 95 L C 1.143 178.008 176.870 -0.009 0.000 1.138 95 L CA 0.823 55.664 54.840 0.002 0.000 0.921 95 L CB 0.090 42.151 42.059 0.003 0.000 1.180 95 L HN 0.386 nan 8.230 nan 0.000 0.487 96 G N -0.986 107.807 108.800 -0.011 0.000 2.175 96 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.244 96 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.244 96 G C 0.644 175.531 174.900 -0.021 0.000 0.982 96 G CA 0.148 45.239 45.100 -0.014 0.000 0.641 96 G HN 0.652 nan 8.290 nan 0.000 0.527 97 A N 0.219 123.023 122.820 -0.026 0.000 2.407 97 A HA 0.628 4.948 4.320 -0.000 0.000 0.248 97 A C 0.526 178.088 177.584 -0.036 0.000 1.082 97 A CA 0.349 52.366 52.037 -0.033 0.000 0.785 97 A CB 0.356 19.333 19.000 -0.038 0.000 1.020 97 A HN 0.414 nan 8.150 nan 0.000 0.489 98 K N 0.582 120.959 120.400 -0.040 0.000 2.201 98 K HA 0.506 4.826 4.320 -0.000 0.000 0.278 98 K C -0.736 175.821 176.600 -0.073 0.000 1.027 98 K CA -0.327 55.929 56.287 -0.051 0.000 0.909 98 K CB 1.628 34.102 32.500 -0.044 0.000 1.062 98 K HN 0.558 nan 8.250 nan 0.000 0.465 99 V N 2.724 122.583 119.914 -0.093 0.000 2.971 99 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 99 V C -1.794 174.203 176.094 -0.162 0.000 1.130 99 V CA -0.843 61.386 62.300 -0.118 0.000 0.964 99 V CB 2.148 33.918 31.823 -0.090 0.000 1.029 99 V HN 0.679 nan 8.190 nan 0.000 0.427 100 R N 3.965 124.340 120.500 -0.208 0.000 2.532 100 R HA 0.610 4.950 4.340 -0.000 0.000 0.297 100 R C -1.412 174.803 176.300 -0.142 0.000 0.984 100 R CA -0.575 55.382 56.100 -0.238 0.000 0.884 100 R CB 1.884 31.858 30.300 -0.544 0.000 1.182 100 R HN 0.661 nan 8.270 nan 0.000 0.442 101 V N 5.261 125.132 119.914 -0.071 0.000 2.383 101 V HA 0.445 4.565 4.120 -0.000 0.000 0.275 101 V C 0.427 176.564 176.094 0.071 0.000 1.036 101 V CA -0.257 62.032 62.300 -0.019 0.000 0.889 101 V CB 1.142 32.962 31.823 -0.005 0.000 0.985 101 V HN 0.597 nan 8.190 nan 0.000 0.459 102 M N 3.735 123.437 119.600 0.170 0.000 2.456 102 M HA 0.550 5.030 4.480 -0.000 0.000 0.324 102 M C -0.292 176.206 176.300 0.330 0.000 1.124 102 M CA -0.188 55.297 55.300 0.309 0.000 0.959 102 M CB 2.270 35.184 32.600 0.524 0.000 1.692 102 M HN 0.576 nan 8.290 nan 0.000 0.444 103 S N 0.334 116.177 115.700 0.240 0.000 2.542 103 S HA 0.707 5.177 4.470 -0.000 0.000 0.293 103 S C 0.557 175.238 174.600 0.136 0.000 1.089 103 S CA -0.320 57.979 58.200 0.165 0.000 0.961 103 S CB 1.822 65.083 63.200 0.102 0.000 1.062 103 S HN 0.775 nan 8.310 nan 0.000 0.483 104 A N 3.236 126.097 122.820 0.069 0.000 2.067 104 A HA 0.211 4.531 4.320 -0.000 0.000 0.219 104 A C 0.880 178.484 177.584 0.032 0.000 1.158 104 A CA 0.914 52.965 52.037 0.023 0.000 0.661 104 A CB -0.751 18.226 19.000 -0.038 0.000 0.801 104 A HN 0.926 nan 8.150 nan 0.000 0.452 105 I N -3.294 117.297 120.570 0.034 0.000 2.418 105 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 105 I C -0.474 175.660 176.117 0.028 0.000 1.008 105 I CA -0.874 60.437 61.300 0.019 0.000 1.104 105 I CB 1.558 39.553 38.000 -0.009 0.000 1.264 105 I HN -0.121 nan 8.210 nan 0.000 0.438 106 K N 6.795 127.213 120.400 0.028 0.000 2.270 106 K HA 0.571 4.891 4.320 -0.000 0.000 0.276 106 K C -1.087 175.523 176.600 0.016 0.000 1.023 106 K CA -0.332 55.975 56.287 0.032 0.000 0.955 106 K CB 0.952 33.471 32.500 0.032 0.000 0.975 106 K HN 0.766 nan 8.250 nan 0.000 0.471 107 I N 3.858 124.440 120.570 0.020 0.000 2.529 107 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 107 I C -0.417 175.708 176.117 0.014 0.000 1.088 107 I CA -0.795 60.512 61.300 0.011 0.000 1.062 107 I CB 1.726 39.732 38.000 0.009 0.000 1.218 107 I HN 0.605 nan 8.210 nan 0.000 0.442 108 N N 4.873 123.579 118.700 0.010 0.000 2.411 108 N HA -0.077 4.663 4.740 -0.000 0.000 0.261 108 N C 0.566 176.082 175.510 0.010 0.000 1.248 108 N CA 1.018 54.075 53.050 0.011 0.000 0.885 108 N CB 0.586 39.078 38.487 0.007 0.000 1.062 108 N HN 0.742 nan 8.380 nan 0.000 0.471 109 D N 0.570 120.977 120.400 0.012 0.000 2.978 109 D HA -0.191 4.449 4.640 -0.000 0.000 0.205 109 D C 0.802 177.107 176.300 0.010 0.000 1.093 109 D CA 1.381 55.387 54.000 0.010 0.000 1.006 109 D CB -0.861 39.943 40.800 0.007 0.000 1.116 109 D HN 0.368 nan 8.370 nan 0.000 0.419 110 V N -1.478 118.444 119.914 0.013 0.000 3.212 110 V HA 0.339 4.459 4.120 -0.000 0.000 0.244 110 V C 0.729 176.834 176.094 0.018 0.000 1.151 110 V CA 1.478 63.786 62.300 0.013 0.000 1.119 110 V CB 0.641 32.471 31.823 0.013 0.000 0.838 110 V HN 0.885 nan 8.190 nan 0.000 0.470 111 C N 0.907 120.223 119.300 0.027 0.000 3.199 111 C HA 0.658 5.118 4.460 -0.000 0.000 0.392 111 C C -0.380 174.642 174.990 0.053 0.000 1.050 111 C CA -0.757 58.286 59.018 0.041 0.000 1.222 111 C CB 0.584 28.355 27.740 0.051 0.000 1.595 111 C HN 0.796 nan 8.230 nan 0.000 0.560 112 E N 1.577 121.818 120.200 0.068 0.000 2.371 112 E HA 0.374 4.724 4.350 -0.000 0.000 0.257 112 E C -0.548 176.114 176.600 0.104 0.000 1.134 112 E CA -0.337 56.109 56.400 0.077 0.000 0.919 112 E CB 0.705 30.457 29.700 0.086 0.000 1.025 112 E HN 0.696 nan 8.360 nan 0.000 0.438 113 D N 0.201 120.654 120.400 0.088 0.000 2.339 113 D HA 0.085 4.725 4.640 -0.000 0.000 0.245 113 D C -1.027 175.364 176.300 0.151 0.000 1.115 113 D CA -0.485 53.582 54.000 0.111 0.000 0.917 113 D CB 0.506 41.347 40.800 0.070 0.000 1.192 113 D HN 0.326 nan 8.370 nan 0.000 0.428 114 F N 2.712 122.693 119.950 0.051 0.000 2.495 114 F HA 0.303 4.830 4.527 -0.000 0.000 0.365 114 F C -0.269 175.539 175.800 0.013 0.000 1.090 114 F CA 0.031 58.058 58.000 0.045 0.000 1.235 114 F CB 0.146 39.124 39.000 -0.038 0.000 1.119 114 F HN 0.164 nan 8.300 nan 0.000 0.562 115 I N 8.120 128.185 120.570 -0.842 0.000 2.497 115 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 115 I C 0.760 176.269 176.117 -1.013 0.000 1.060 115 I CA -0.744 60.134 61.300 -0.704 0.000 1.071 115 I CB 1.891 39.708 38.000 -0.305 0.000 1.216 115 I HN 0.712 nan 8.210 nan 0.000 0.442 116 R N 5.378 125.309 120.500 -0.947 0.000 2.094 116 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 116 R C 1.824 177.951 176.300 -0.287 0.000 1.137 116 R CA 2.147 57.924 56.100 -0.538 0.000 0.943 116 R CB 0.045 30.308 30.300 -0.061 0.000 0.850 116 R HN 0.555 nan 8.270 nan 0.000 0.433 117 R N -0.374 119.991 120.500 -0.225 0.000 2.091 117 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 117 R C 2.505 178.688 176.300 -0.195 0.000 1.136 117 R CA 1.639 57.645 56.100 -0.156 0.000 0.959 117 R CB -0.228 30.000 30.300 -0.121 0.000 0.856 117 R HN 0.225 nan 8.270 nan 0.000 0.437 118 R N 0.401 120.737 120.500 -0.273 0.000 2.073 118 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 118 R C 2.286 178.312 176.300 -0.456 0.000 1.120 118 R CA 1.266 57.141 56.100 -0.374 0.000 0.967 118 R CB -0.777 29.314 30.300 -0.349 0.000 0.862 118 R HN 0.234 nan 8.270 nan 0.000 0.436 119 A N 1.805 124.474 122.820 -0.252 0.000 1.892 119 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 119 A C 2.324 179.949 177.584 0.068 0.000 1.188 119 A CA 1.594 53.660 52.037 0.047 0.000 0.631 119 A CB -0.661 18.453 19.000 0.191 0.000 0.822 119 A HN 0.212 nan 8.150 nan 0.000 0.447 120 I N -0.153 120.419 120.570 0.004 0.000 2.315 120 I HA -0.281 3.888 4.170 -0.000 0.000 0.248 120 I C 2.721 178.844 176.117 0.009 0.000 1.117 120 I CA 1.729 63.050 61.300 0.036 0.000 1.404 120 I CB -0.359 37.652 38.000 0.018 0.000 1.071 120 I HN 0.498 nan 8.210 nan 0.000 0.419 121 R N 0.185 120.646 120.500 -0.065 0.000 2.148 121 R HA -0.097 4.243 4.340 -0.000 0.000 0.223 121 R C 1.935 178.238 176.300 0.005 0.000 1.088 121 R CA 1.164 57.232 56.100 -0.054 0.000 0.985 121 R CB -0.939 29.305 30.300 -0.093 0.000 0.880 121 R HN 0.422 nan 8.270 nan 0.000 0.451 122 H N 0.655 119.732 119.070 0.011 0.000 2.319 122 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 122 H C 1.737 177.072 175.328 0.012 0.000 1.092 122 H CA 1.210 57.264 56.048 0.009 0.000 1.302 122 H CB 0.177 29.946 29.762 0.012 0.000 1.373 122 H HN 0.027 nan 8.280 nan 0.000 0.497 123 L N 0.994 122.310 121.223 0.155 0.000 2.083 123 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 123 L C 1.962 178.871 176.870 0.065 0.000 1.083 123 L CA 1.597 56.494 54.840 0.095 0.000 0.752 123 L CB -0.885 41.232 42.059 0.098 0.000 0.899 123 L HN 0.388 nan 8.230 nan 0.000 0.433 124 E N -0.476 119.758 120.200 0.057 0.000 2.274 124 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 124 E C 1.531 178.153 176.600 0.036 0.000 0.996 124 E CA 0.514 56.937 56.400 0.038 0.000 0.840 124 E CB 0.018 29.733 29.700 0.026 0.000 0.772 124 E HN 0.433 nan 8.360 nan 0.000 0.491 125 K N -0.352 120.077 120.400 0.049 0.000 2.458 125 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 125 K C 0.808 177.428 176.600 0.033 0.000 1.024 125 K CA 0.408 56.721 56.287 0.043 0.000 1.108 125 K CB 0.744 33.282 32.500 0.063 0.000 0.846 125 K HN 0.187 nan 8.250 nan 0.000 0.518 126 G N 2.100 110.919 108.800 0.032 0.000 2.136 126 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.242 126 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.242 126 G C -0.312 174.591 174.900 0.006 0.000 0.989 126 G CA -0.124 44.986 45.100 0.017 0.000 0.682 126 G HN 0.281 nan 8.290 nan 0.000 0.522 127 R N -0.505 120.003 120.500 0.013 0.000 2.410 127 R HA 0.630 4.970 4.340 -0.000 0.000 0.288 127 R C 0.645 176.927 176.300 -0.030 0.000 1.051 127 R CA -0.671 55.415 56.100 -0.023 0.000 1.021 127 R CB 1.109 31.376 30.300 -0.055 0.000 1.032 127 R HN 0.279 nan 8.270 nan 0.000 0.481 128 I N 2.131 122.664 120.570 -0.062 0.000 2.416 128 I HA 0.174 4.344 4.170 -0.000 0.000 0.288 128 I C 0.302 176.339 176.117 -0.133 0.000 1.051 128 I CA -0.178 61.075 61.300 -0.079 0.000 1.375 128 I CB 1.337 39.293 38.000 -0.073 0.000 1.407 128 I HN 0.634 nan 8.210 nan 0.000 0.516 129 A N 8.286 130.997 122.820 -0.181 0.000 2.274 129 A HA 0.736 5.055 4.320 -0.000 0.000 0.309 129 A C -0.438 176.816 177.584 -0.549 0.000 1.226 129 A CA -0.428 51.398 52.037 -0.353 0.000 0.853 129 A CB 0.350 19.125 19.000 -0.375 0.000 1.146 129 A HN 0.683 nan 8.150 nan 0.000 0.518 130 I N 2.594 122.872 120.570 -0.487 0.000 2.389 130 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 130 I C -1.255 174.646 176.117 -0.360 0.000 0.999 130 I CA -0.318 60.755 61.300 -0.380 0.000 1.129 130 I CB 1.444 39.350 38.000 -0.156 0.000 1.288 130 I HN 0.486 nan 8.210 nan 0.000 0.444 131 F N 4.833 124.816 119.950 0.054 0.000 2.415 131 F HA 0.699 5.225 4.527 -0.000 0.000 0.348 131 F C 0.573 176.389 175.800 0.025 0.000 1.119 131 F CA -0.767 57.261 58.000 0.047 0.000 1.069 131 F CB 1.470 40.479 39.000 0.015 0.000 1.124 131 F HN 0.389 nan 8.300 nan 0.000 0.472 132 A N 2.077 125.029 122.820 0.219 0.000 2.356 132 A HA 0.805 5.125 4.320 -0.000 0.000 0.323 132 A C 0.413 178.049 177.584 0.087 0.000 1.119 132 A CA -0.212 51.897 52.037 0.119 0.000 0.790 132 A CB 1.087 20.138 19.000 0.085 0.000 1.273 132 A HN 1.822 nan 8.150 nan 0.000 0.452 133 A N 0.118 122.970 122.820 0.054 0.000 3.141 133 A HA 0.300 4.620 4.320 -0.000 0.000 0.242 133 A C 2.081 179.672 177.584 0.011 0.000 1.313 133 A CA 1.520 53.574 52.037 0.029 0.000 1.060 133 A CB -2.059 16.957 19.000 0.028 0.000 1.153 133 A HN 3.245 nan 8.150 nan 0.000 0.847 134 G N -1.380 107.425 108.800 0.008 0.000 2.583 134 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.292 134 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.292 134 G C 1.522 176.370 174.900 -0.088 0.000 1.203 134 G CA 2.117 47.207 45.100 -0.018 0.000 0.987 134 G HN 2.244 nan 8.290 nan 0.000 0.554 135 T N -1.316 113.178 114.554 -0.100 0.000 3.100 135 T HA 0.425 4.775 4.350 -0.000 0.000 0.253 135 T C 2.519 177.135 174.700 -0.141 0.000 1.118 135 T CA 1.643 63.624 62.100 -0.199 0.000 1.058 135 T CB 0.109 68.754 68.868 -0.372 0.000 0.953 135 T HN 2.789 nan 8.240 nan 0.000 0.515 136 G N 1.402 110.167 108.800 -0.057 0.000 2.179 136 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 136 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 136 G C -0.145 174.778 174.900 0.038 0.000 0.977 136 G CA -0.050 45.045 45.100 -0.009 0.000 0.641 136 G HN 0.629 nan 8.290 nan 0.000 0.533 137 N N 1.105 119.834 118.700 0.047 0.000 2.314 137 N HA 0.545 5.285 4.740 -0.000 0.000 0.304 137 N C -2.640 172.996 175.510 0.210 0.000 1.073 137 N CA -1.195 51.946 53.050 0.151 0.000 0.822 137 N CB 2.736 41.320 38.487 0.162 0.000 1.280 137 N HN 0.117 nan 8.380 nan 0.000 0.489 138 P HA 0.256 nan 4.420 nan 0.000 0.274 138 P C -0.261 177.081 177.300 0.070 0.000 1.256 138 P CA -0.048 62.971 63.100 -0.135 0.000 0.795 138 P CB 0.602 32.019 31.700 -0.473 0.000 1.038 139 F N -4.419 115.515 119.950 -0.027 0.000 2.794 139 F HA -0.207 4.320 4.527 -0.000 0.000 0.335 139 F C 0.073 175.661 175.800 -0.354 0.000 0.653 139 F CA 0.717 58.621 58.000 -0.159 0.000 1.266 139 F CB -2.665 36.220 39.000 -0.192 0.000 1.666 139 F HN 0.096 nan 8.300 nan 0.000 0.314 140 F N -0.302 119.696 119.950 0.080 0.000 2.508 140 F HA 0.585 5.112 4.527 -0.000 0.000 0.325 140 F C 0.807 176.617 175.800 0.015 0.000 1.090 140 F CA -0.920 57.111 58.000 0.051 0.000 0.945 140 F CB 1.737 40.760 39.000 0.039 0.000 1.156 140 F HN -0.297 nan 8.300 nan 0.000 0.463 141 T N 0.842 115.510 114.554 0.190 0.000 2.902 141 T HA 0.152 4.502 4.350 -0.000 0.000 0.280 141 T C 1.237 176.006 174.700 0.115 0.000 0.992 141 T CA -0.226 61.942 62.100 0.113 0.000 1.015 141 T CB 1.349 70.272 68.868 0.092 0.000 1.044 141 T HN 0.736 nan 8.240 nan 0.000 0.520 142 T N 2.460 117.063 114.554 0.081 0.000 2.759 142 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 142 T C 1.403 176.149 174.700 0.076 0.000 1.042 142 T CA 1.347 63.490 62.100 0.070 0.000 1.140 142 T CB -0.300 68.605 68.868 0.062 0.000 0.864 142 T HN 0.577 nan 8.240 nan 0.000 0.455 143 D N 1.007 121.457 120.400 0.084 0.000 2.116 143 D HA -0.070 4.569 4.640 -0.000 0.000 0.193 143 D C 2.453 178.814 176.300 0.102 0.000 0.998 143 D CA 1.097 55.154 54.000 0.095 0.000 0.836 143 D CB -0.506 40.356 40.800 0.102 0.000 0.951 143 D HN 0.242 nan 8.370 nan 0.000 0.449 144 S N -0.172 115.603 115.700 0.126 0.000 2.359 144 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 144 S C 2.103 176.729 174.600 0.043 0.000 1.035 144 S CA 1.352 59.632 58.200 0.133 0.000 1.018 144 S CB -0.685 62.682 63.200 0.278 0.000 0.876 144 S HN 0.438 nan 8.310 nan 0.000 0.448 145 G N 1.163 109.978 108.800 0.025 0.000 2.422 145 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.218 145 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.218 145 G C 1.551 176.416 174.900 -0.058 0.000 1.146 145 G CA 0.992 46.060 45.100 -0.053 0.000 0.769 145 G HN 0.581 nan 8.290 nan 0.000 0.547 146 A N 1.229 124.056 122.820 0.013 0.000 1.877 146 A HA 0.260 4.579 4.320 -0.000 0.000 0.216 146 A C 2.842 180.438 177.584 0.020 0.000 1.186 146 A CA 2.338 54.398 52.037 0.039 0.000 0.620 146 A CB -0.878 18.168 19.000 0.076 0.000 0.822 146 A HN 0.802 nan 8.150 nan 0.000 0.443 147 A N -0.369 122.468 122.820 0.028 0.000 1.902 147 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 147 A C 2.205 179.769 177.584 -0.032 0.000 1.181 147 A CA 1.506 53.557 52.037 0.023 0.000 0.623 147 A CB -0.616 18.416 19.000 0.052 0.000 0.818 147 A HN 0.540 nan 8.150 nan 0.000 0.443 148 L N -1.030 120.146 121.223 -0.078 0.000 2.017 148 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 148 L C 2.668 179.408 176.870 -0.216 0.000 1.073 148 L CA 1.730 56.481 54.840 -0.148 0.000 0.745 148 L CB -0.480 41.458 42.059 -0.202 0.000 0.894 148 L HN 0.324 nan 8.230 nan 0.000 0.432 149 R N 0.079 120.406 120.500 -0.289 0.000 2.081 149 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 149 R C 2.219 178.428 176.300 -0.152 0.000 1.131 149 R CA 1.354 57.199 56.100 -0.424 0.000 0.960 149 R CB -1.064 28.888 30.300 -0.579 0.000 0.856 149 R HN 0.485 nan 8.270 nan 0.000 0.436 150 A N 1.422 124.220 122.820 -0.036 0.000 1.892 150 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 150 A C 2.330 179.926 177.584 0.020 0.000 1.188 150 A CA 1.583 53.641 52.037 0.035 0.000 0.631 150 A CB -0.604 18.424 19.000 0.046 0.000 0.822 150 A HN 0.236 nan 8.150 nan 0.000 0.447 151 I N -0.774 119.788 120.570 -0.014 0.000 2.252 151 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 151 I C 2.476 178.593 176.117 -0.000 0.000 1.102 151 I CA 1.640 62.934 61.300 -0.011 0.000 1.385 151 I CB -0.588 37.393 38.000 -0.032 0.000 1.064 151 I HN 0.403 nan 8.210 nan 0.000 0.414 152 E N 1.175 121.362 120.200 -0.021 0.000 2.110 152 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 152 E C 2.146 178.806 176.600 0.100 0.000 0.988 152 E CA 1.519 57.940 56.400 0.035 0.000 0.804 152 E CB -0.154 29.561 29.700 0.026 0.000 0.745 152 E HN 0.662 nan 8.360 nan 0.000 0.458 153 I N -2.949 117.685 120.570 0.106 0.000 3.564 153 I HA 0.243 4.413 4.170 -0.000 0.000 0.294 153 I C 1.063 177.239 176.117 0.098 0.000 1.289 153 I CA 0.596 61.981 61.300 0.141 0.000 1.325 153 I CB -0.143 37.990 38.000 0.222 0.000 1.039 153 I HN 0.099 nan 8.210 nan 0.000 0.474 154 G N 2.087 110.929 108.800 0.070 0.000 2.246 154 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.273 154 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.273 154 G C 0.386 175.328 174.900 0.070 0.000 1.055 154 G CA 0.131 45.266 45.100 0.058 0.000 0.851 154 G HN 0.985 nan 8.290 nan 0.000 0.500 155 A N -0.352 122.515 122.820 0.078 0.000 2.498 155 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 155 A C 1.274 178.910 177.584 0.086 0.000 1.068 155 A CA 0.749 52.837 52.037 0.085 0.000 0.766 155 A CB 0.353 19.404 19.000 0.085 0.000 1.003 155 A HN 0.334 nan 8.150 nan 0.000 0.497 156 D N 0.250 120.717 120.400 0.112 0.000 2.323 156 D HA 0.113 4.753 4.640 -0.000 0.000 0.209 156 D C 0.082 176.488 176.300 0.176 0.000 0.973 156 D CA 0.899 54.998 54.000 0.164 0.000 0.874 156 D CB 0.260 41.201 40.800 0.235 0.000 0.930 156 D HN 0.367 nan 8.370 nan 0.000 0.521 157 L N 0.988 122.251 121.223 0.067 0.000 2.549 157 L HA 0.318 4.658 4.340 -0.000 0.000 0.259 157 L C -1.814 175.031 176.870 -0.041 0.000 0.934 157 L CA -0.486 54.309 54.840 -0.075 0.000 0.865 157 L CB 2.894 44.711 42.059 -0.404 0.000 1.352 157 L HN -0.168 nan 8.230 nan 0.000 0.410 158 L N 4.872 126.082 121.223 -0.020 0.000 2.296 158 L HA 0.561 4.901 4.340 -0.000 0.000 0.286 158 L C -1.473 175.407 176.870 0.016 0.000 1.023 158 L CA -0.660 54.195 54.840 0.025 0.000 0.812 158 L CB 1.552 43.650 42.059 0.065 0.000 1.223 158 L HN 0.544 nan 8.230 nan 0.000 0.421 159 L N 5.689 126.942 121.223 0.050 0.000 2.341 159 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 159 L C -0.308 176.691 176.870 0.215 0.000 1.005 159 L CA -0.197 54.719 54.840 0.126 0.000 0.818 159 L CB 1.633 43.758 42.059 0.111 0.000 1.259 159 L HN 0.441 nan 8.230 nan 0.000 0.418 160 K N 2.765 123.314 120.400 0.249 0.000 2.425 160 K HA 0.772 5.092 4.320 -0.000 0.000 0.259 160 K C -0.955 175.670 176.600 0.042 0.000 0.978 160 K CA -0.536 55.838 56.287 0.146 0.000 0.883 160 K CB 1.433 33.993 32.500 0.101 0.000 1.110 160 K HN 0.722 nan 8.250 nan 0.000 0.436 161 A N 3.265 126.017 122.820 -0.114 0.000 2.276 161 A HA 0.391 4.711 4.320 -0.000 0.000 0.300 161 A C -0.057 177.365 177.584 -0.270 0.000 1.235 161 A CA -0.342 51.406 52.037 -0.482 0.000 0.867 161 A CB 0.378 19.115 19.000 -0.438 0.000 1.137 161 A HN 0.804 nan 8.150 nan 0.000 0.527 162 T N -0.233 114.151 114.554 -0.283 0.000 2.916 162 T HA 0.472 4.822 4.350 -0.000 0.000 0.292 162 T C 0.809 175.428 174.700 -0.135 0.000 1.064 162 T CA -0.735 61.280 62.100 -0.142 0.000 1.011 162 T CB 1.422 70.249 68.868 -0.068 0.000 1.152 162 T HN 0.487 nan 8.240 nan 0.000 0.510 163 K N -0.020 120.331 120.400 -0.081 0.000 2.032 163 K HA 0.043 4.363 4.320 -0.000 0.000 0.209 163 K C 0.665 177.236 176.600 -0.048 0.000 1.048 163 K CA 1.031 57.279 56.287 -0.065 0.000 0.927 163 K CB -0.306 32.165 32.500 -0.048 0.000 0.712 163 K HN 0.432 nan 8.250 nan 0.000 0.441 164 V N 2.460 122.358 119.914 -0.026 0.000 2.614 164 V HA -0.043 4.077 4.120 -0.000 0.000 0.291 164 V C 0.012 176.152 176.094 0.077 0.000 1.049 164 V CA -0.190 62.119 62.300 0.016 0.000 1.038 164 V CB 1.233 33.070 31.823 0.022 0.000 0.980 164 V HN 0.192 nan 8.190 nan 0.000 0.481 165 D N 3.894 124.382 120.400 0.147 0.000 2.608 165 D HA 0.465 5.105 4.640 -0.000 0.000 0.224 165 D C 0.483 176.917 176.300 0.223 0.000 1.123 165 D CA 1.502 55.602 54.000 0.166 0.000 1.030 165 D CB -0.393 40.502 40.800 0.159 0.000 1.093 165 D HN 0.942 nan 8.370 nan 0.000 0.497 166 G N 0.080 108.987 108.800 0.179 0.000 2.434 166 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.671 166 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.671 166 G C -1.105 173.873 174.900 0.130 0.000 1.280 166 G CA -0.500 44.666 45.100 0.111 0.000 0.975 166 G HN 0.251 nan 8.290 nan 0.000 0.510 167 V N 0.933 120.874 119.914 0.045 0.000 2.383 167 V HA 0.591 4.711 4.120 -0.000 0.000 0.275 167 V C -0.431 175.713 176.094 0.082 0.000 1.036 167 V CA -0.414 61.947 62.300 0.102 0.000 0.889 167 V CB 0.761 32.622 31.823 0.064 0.000 0.985 167 V HN 0.598 nan 8.190 nan 0.000 0.459 168 Y N 1.593 121.962 120.300 0.116 0.000 2.420 168 Y HA 0.383 4.933 4.550 -0.000 0.000 0.334 168 Y C 0.611 176.586 175.900 0.125 0.000 1.094 168 Y CA -0.864 57.285 58.100 0.082 0.000 1.126 168 Y CB 1.499 39.966 38.460 0.012 0.000 1.217 168 Y HN 0.563 nan 8.280 nan 0.000 0.462 169 D N 2.617 123.150 120.400 0.222 0.000 3.057 169 D HA 0.231 4.871 4.640 -0.000 0.000 0.246 169 D C 0.239 176.583 176.300 0.074 0.000 1.238 169 D CA 0.531 54.658 54.000 0.211 0.000 0.949 169 D CB -0.130 40.761 40.800 0.152 0.000 1.086 169 D HN 0.651 nan 8.370 nan 0.000 0.487 170 K N 0.088 120.514 120.400 0.044 0.000 2.655 170 K HA -0.033 4.287 4.320 -0.000 0.000 0.239 170 K C -1.502 175.012 176.600 -0.144 0.000 2.785 170 K CA 0.372 56.584 56.287 -0.126 0.000 1.462 170 K CB 0.264 32.651 32.500 -0.188 0.000 3.026 170 K HN 0.259 nan 8.250 nan 0.000 0.359 171 D N -0.275 120.079 120.400 -0.076 0.000 3.357 171 D HA -0.043 4.597 4.640 -0.000 0.000 0.161 171 D C -2.565 173.648 176.300 -0.144 0.000 1.001 171 D CA -0.272 53.664 54.000 -0.108 0.000 1.619 171 D CB -0.659 40.097 40.800 -0.073 0.000 1.459 171 D HN 0.098 nan 8.370 nan 0.000 0.714 172 P HA -0.132 nan 4.420 nan 0.000 0.230 172 P C 1.247 178.440 177.300 -0.177 0.000 1.158 172 P CA 0.828 63.718 63.100 -0.351 0.000 0.769 172 P CB 0.254 31.475 31.700 -0.798 0.000 0.807 173 K N 0.856 121.177 120.400 -0.132 0.000 2.166 173 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 173 K C 1.229 177.810 176.600 -0.032 0.000 1.052 173 K CA 0.793 57.033 56.287 -0.078 0.000 0.969 173 K CB 0.050 32.507 32.500 -0.071 0.000 0.761 173 K HN -0.040 nan 8.250 nan 0.000 0.459 174 K N 0.570 120.977 120.400 0.011 0.000 3.205 174 K HA 0.158 4.478 4.320 -0.000 0.000 0.202 174 K C -1.620 175.057 176.600 0.127 0.000 1.160 174 K CA -0.218 56.093 56.287 0.041 0.000 0.995 174 K CB 0.219 32.752 32.500 0.054 0.000 1.041 174 K HN 0.214 nan 8.250 nan 0.000 0.507 175 H N -2.352 116.689 119.070 -0.049 0.000 3.016 175 H HA 0.040 4.596 4.556 -0.000 0.000 0.289 175 H C 0.061 175.367 175.328 -0.037 0.000 1.224 175 H CA -0.371 55.656 56.048 -0.035 0.000 1.485 175 H CB 1.420 31.164 29.762 -0.029 0.000 1.999 175 H HN 0.089 nan 8.280 nan 0.000 0.511 176 S N 0.887 116.618 115.700 0.051 0.000 2.341 176 S HA -0.083 4.387 4.470 -0.000 0.000 0.216 176 S C 0.985 175.620 174.600 0.058 0.000 1.034 176 S CA 0.735 58.952 58.200 0.028 0.000 0.964 176 S CB 0.171 63.370 63.200 -0.002 0.000 0.882 176 S HN 0.681 nan 8.310 nan 0.000 0.469 177 D N 2.232 122.684 120.400 0.086 0.000 3.072 177 D HA 0.452 5.092 4.640 -0.000 0.000 0.250 177 D C -0.332 176.019 176.300 0.084 0.000 1.304 177 D CA -0.167 53.877 54.000 0.073 0.000 0.861 177 D CB -0.083 40.751 40.800 0.058 0.000 1.062 177 D HN 0.298 nan 8.370 nan 0.000 0.481 178 A N 0.512 123.391 122.820 0.098 0.000 2.450 178 A HA 0.365 4.685 4.320 -0.000 0.000 0.255 178 A C 0.146 177.835 177.584 0.175 0.000 1.096 178 A CA -0.233 51.877 52.037 0.120 0.000 0.778 178 A CB 0.731 19.778 19.000 0.079 0.000 1.031 178 A HN 0.161 nan 8.150 nan 0.000 0.494 179 V N 3.714 123.684 119.914 0.092 0.000 2.459 179 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 179 V C 0.572 176.485 176.094 -0.302 0.000 1.029 179 V CA -0.855 61.398 62.300 -0.078 0.000 0.874 179 V CB 1.306 33.005 31.823 -0.208 0.000 0.985 179 V HN 0.986 nan 8.190 nan 0.000 0.438 180 R N 2.946 123.129 120.500 -0.529 0.000 2.357 180 R HA 0.358 4.698 4.340 -0.000 0.000 0.296 180 R C -1.398 174.568 176.300 -0.556 0.000 1.052 180 R CA -0.387 55.174 56.100 -0.898 0.000 0.988 180 R CB 0.657 30.360 30.300 -0.995 0.000 1.025 180 R HN 0.679 nan 8.270 nan 0.000 0.469 181 Y N 2.115 122.250 120.300 -0.275 0.000 2.299 181 Y HA 0.016 4.566 4.550 -0.000 0.000 0.326 181 Y C 1.102 176.929 175.900 -0.123 0.000 1.164 181 Y CA -0.052 57.960 58.100 -0.146 0.000 1.234 181 Y CB 1.435 39.834 38.460 -0.101 0.000 1.219 181 Y HN 0.741 nan 8.280 nan 0.000 0.497 182 D N 0.581 121.026 120.400 0.075 0.000 2.106 182 D HA -0.029 4.611 4.640 -0.000 0.000 0.203 182 D C -0.260 176.072 176.300 0.052 0.000 0.977 182 D CA 1.213 55.234 54.000 0.036 0.000 0.844 182 D CB 0.302 41.118 40.800 0.027 0.000 1.002 182 D HN 0.461 nan 8.370 nan 0.000 0.461 183 S N -0.654 115.088 115.700 0.070 0.000 2.546 183 S HA 0.629 5.099 4.470 -0.000 0.000 0.272 183 S C -1.102 173.511 174.600 0.021 0.000 1.140 183 S CA -1.019 57.204 58.200 0.038 0.000 0.920 183 S CB 1.491 64.710 63.200 0.033 0.000 1.083 183 S HN 0.106 nan 8.310 nan 0.000 0.476 184 L N 1.698 122.903 121.223 -0.029 0.000 2.388 184 L HA 0.603 4.942 4.340 -0.000 0.000 0.264 184 L C 0.248 177.082 176.870 -0.059 0.000 0.998 184 L CA -0.722 54.071 54.840 -0.079 0.000 0.817 184 L CB 2.551 44.506 42.059 -0.173 0.000 1.338 184 L HN 0.707 nan 8.230 nan 0.000 0.414 185 T N -0.186 114.351 114.554 -0.028 0.000 2.899 185 T HA 0.125 4.475 4.350 -0.000 0.000 0.295 185 T C 0.891 175.617 174.700 0.044 0.000 1.033 185 T CA 0.212 62.329 62.100 0.028 0.000 1.084 185 T CB 0.509 69.402 68.868 0.042 0.000 0.979 185 T HN 0.320 nan 8.240 nan 0.000 0.532 186 Y N 1.074 121.378 120.300 0.007 0.000 2.151 186 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 186 Y C 2.524 178.512 175.900 0.148 0.000 1.166 186 Y CA 1.595 59.705 58.100 0.018 0.000 1.163 186 Y CB -0.073 38.222 38.460 -0.275 0.000 0.974 186 Y HN 0.658 nan 8.280 nan 0.000 0.511 187 D N -0.201 120.325 120.400 0.210 0.000 2.144 187 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 187 D C 1.854 178.206 176.300 0.086 0.000 0.978 187 D CA 1.285 55.369 54.000 0.140 0.000 0.833 187 D CB -0.230 40.621 40.800 0.085 0.000 0.961 187 D HN 0.514 nan 8.370 nan 0.000 0.470 188 E N 0.414 120.640 120.200 0.043 0.000 2.118 188 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 188 E C 2.325 178.885 176.600 -0.067 0.000 0.992 188 E CA 0.509 56.891 56.400 -0.030 0.000 0.804 188 E CB 0.111 29.764 29.700 -0.078 0.000 0.741 188 E HN 0.048 nan 8.360 nan 0.000 0.458 189 V N 1.325 121.224 119.914 -0.025 0.000 2.252 189 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 189 V C 2.227 178.283 176.094 -0.065 0.000 1.056 189 V CA 1.827 64.084 62.300 -0.073 0.000 1.022 189 V CB -0.414 31.408 31.823 -0.001 0.000 0.641 189 V HN 0.267 nan 8.190 nan 0.000 0.445 190 I N -0.933 119.661 120.570 0.041 0.000 2.179 190 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 190 I C 2.577 178.697 176.117 0.005 0.000 1.088 190 I CA 1.700 63.018 61.300 0.030 0.000 1.357 190 I CB -0.353 37.719 38.000 0.121 0.000 1.051 190 I HN 0.254 nan 8.210 nan 0.000 0.409 191 M N -0.289 119.318 119.600 0.013 0.000 2.149 191 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 191 M C 1.728 178.020 176.300 -0.014 0.000 1.064 191 M CA 1.782 57.083 55.300 0.003 0.000 1.102 191 M CB -0.604 31.999 32.600 0.006 0.000 1.369 191 M HN 0.334 nan 8.290 nan 0.000 0.408 192 Q N -0.374 119.402 119.800 -0.039 0.000 2.280 192 Q HA 0.168 4.508 4.340 -0.000 0.000 0.202 192 Q C 0.925 176.901 176.000 -0.040 0.000 0.903 192 Q CA 0.176 55.953 55.803 -0.043 0.000 0.948 192 Q CB 0.206 28.893 28.738 -0.086 0.000 1.058 192 Q HN 0.713 nan 8.270 nan 0.000 0.493 193 G N 1.322 110.097 108.800 -0.041 0.000 2.258 193 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.274 193 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.274 193 G C -0.004 174.857 174.900 -0.065 0.000 1.021 193 G CA 0.093 45.167 45.100 -0.044 0.000 0.798 193 G HN 0.307 nan 8.290 nan 0.000 0.507 194 L N 0.063 121.228 121.223 -0.096 0.000 2.380 194 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 194 L C 0.553 177.329 176.870 -0.157 0.000 1.138 194 L CA -0.347 54.427 54.840 -0.110 0.000 0.832 194 L CB 0.763 42.740 42.059 -0.136 0.000 1.124 194 L HN 0.035 nan 8.230 nan 0.000 0.454 195 E N 3.197 123.325 120.200 -0.120 0.000 2.079 195 E HA 0.142 4.492 4.350 -0.000 0.000 0.252 195 E C 0.257 176.772 176.600 -0.142 0.000 0.992 195 E CA -0.057 56.264 56.400 -0.132 0.000 0.829 195 E CB 1.473 31.128 29.700 -0.075 0.000 1.158 195 E HN 0.431 nan 8.360 nan 0.000 0.435 196 V N 2.448 122.216 119.914 -0.242 0.000 3.212 196 V HA 0.277 4.397 4.120 -0.000 0.000 0.244 196 V C 0.625 176.638 176.094 -0.136 0.000 1.151 196 V CA 0.595 62.776 62.300 -0.198 0.000 1.119 196 V CB 0.390 32.040 31.823 -0.287 0.000 0.838 196 V HN 0.526 nan 8.190 nan 0.000 0.470 197 M N 0.623 120.111 119.600 -0.186 0.000 2.569 197 M HA 0.257 4.737 4.480 -0.000 0.000 0.287 197 M C -2.009 174.260 176.300 -0.051 0.000 1.130 197 M CA -0.675 54.600 55.300 -0.043 0.000 0.885 197 M CB 1.859 34.521 32.600 0.103 0.000 1.759 197 M HN 0.330 nan 8.290 nan 0.000 0.515 198 D N 2.457 122.872 120.400 0.025 0.000 2.423 198 D HA 0.039 4.678 4.640 -0.000 0.000 0.238 198 D C 0.285 176.639 176.300 0.089 0.000 1.142 198 D CA 0.275 54.293 54.000 0.030 0.000 0.884 198 D CB 1.078 41.900 40.800 0.035 0.000 1.199 198 D HN 0.748 nan 8.370 nan 0.000 0.438 199 T N 2.250 116.845 114.554 0.069 0.000 2.624 199 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 199 T C 1.910 176.706 174.700 0.161 0.000 1.041 199 T CA 2.474 64.647 62.100 0.122 0.000 1.159 199 T CB -0.458 68.450 68.868 0.067 0.000 0.863 199 T HN 0.697 nan 8.240 nan 0.000 0.434 200 A N 1.370 124.256 122.820 0.111 0.000 1.877 200 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 200 A C 2.695 180.380 177.584 0.168 0.000 1.186 200 A CA 1.933 54.045 52.037 0.125 0.000 0.620 200 A CB -1.199 17.860 19.000 0.100 0.000 0.822 200 A HN 0.539 nan 8.150 nan 0.000 0.443 201 A N -1.323 121.609 122.820 0.186 0.000 1.902 201 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 201 A C 2.035 179.763 177.584 0.239 0.000 1.181 201 A CA 1.678 53.831 52.037 0.195 0.000 0.623 201 A CB -0.741 18.369 19.000 0.183 0.000 0.818 201 A HN 0.564 nan 8.150 nan 0.000 0.443 202 F N 0.871 120.885 119.950 0.108 0.000 2.134 202 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 202 F C 2.582 178.461 175.800 0.132 0.000 1.097 202 F CA 0.886 58.986 58.000 0.167 0.000 1.264 202 F CB -0.567 38.522 39.000 0.148 0.000 1.001 202 F HN 0.253 nan 8.300 nan 0.000 0.479 203 A N 0.085 122.982 122.820 0.128 0.000 1.898 203 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 203 A C 2.379 179.909 177.584 -0.090 0.000 1.181 203 A CA 1.497 53.519 52.037 -0.025 0.000 0.620 203 A CB -1.122 17.904 19.000 0.045 0.000 0.819 203 A HN 0.481 nan 8.150 nan 0.000 0.442 204 L N -0.651 120.564 121.223 -0.013 0.000 1.976 204 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 204 L C 3.035 179.851 176.870 -0.091 0.000 1.071 204 L CA 1.488 56.309 54.840 -0.031 0.000 0.746 204 L CB -0.512 41.559 42.059 0.021 0.000 0.890 204 L HN 0.440 nan 8.230 nan 0.000 0.432 205 A N -0.132 122.648 122.820 -0.065 0.000 1.917 205 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 205 A C 2.369 179.721 177.584 -0.387 0.000 1.182 205 A CA 2.157 54.142 52.037 -0.086 0.000 0.633 205 A CB -0.713 18.359 19.000 0.119 0.000 0.819 205 A HN 0.505 nan 8.150 nan 0.000 0.448 206 R N -0.459 119.588 120.500 -0.755 0.000 2.070 206 R HA -0.167 4.172 4.340 -0.000 0.000 0.233 206 R C 1.358 177.318 176.300 -0.567 0.000 1.137 206 R CA 1.902 57.285 56.100 -1.196 0.000 0.945 206 R CB -0.423 29.207 30.300 -1.116 0.000 0.845 206 R HN 0.422 nan 8.270 nan 0.000 0.430 207 D N -0.118 120.077 120.400 -0.342 0.000 2.263 207 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 207 D C 1.284 177.489 176.300 -0.157 0.000 0.971 207 D CA 1.061 54.940 54.000 -0.203 0.000 0.867 207 D CB 0.032 40.753 40.800 -0.132 0.000 0.929 207 D HN 0.137 nan 8.370 nan 0.000 0.492 208 S N 0.021 115.626 115.700 -0.159 0.000 2.605 208 S HA -0.026 4.444 4.470 -0.000 0.000 0.217 208 S C -0.021 174.524 174.600 -0.091 0.000 0.958 208 S CA -0.155 57.985 58.200 -0.101 0.000 0.919 208 S CB 0.250 63.406 63.200 -0.073 0.000 0.780 208 S HN 0.111 nan 8.310 nan 0.000 0.507 209 D N 1.027 121.343 120.400 -0.140 0.000 2.746 209 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 209 D C -0.596 175.690 176.300 -0.024 0.000 1.129 209 D CA 0.318 54.264 54.000 -0.091 0.000 0.691 209 D CB -1.453 39.317 40.800 -0.050 0.000 1.077 209 D HN 0.373 nan 8.370 nan 0.000 0.432 210 L N 0.590 121.802 121.223 -0.018 0.000 2.265 210 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 210 L C -1.968 174.992 176.870 0.151 0.000 1.033 210 L CA -1.772 53.104 54.840 0.060 0.000 0.814 210 L CB 1.258 43.346 42.059 0.049 0.000 1.203 210 L HN -0.122 nan 8.230 nan 0.000 0.423 211 P HA 0.123 nan 4.420 nan 0.000 0.268 211 P C -1.167 176.171 177.300 0.064 0.000 1.205 211 P CA -0.246 62.922 63.100 0.114 0.000 0.771 211 P CB 0.825 32.590 31.700 0.108 0.000 0.858 212 L N 3.460 124.703 121.223 0.034 0.000 2.372 212 L HA 0.547 4.887 4.340 -0.000 0.000 0.274 212 L C -0.499 176.364 176.870 -0.012 0.000 0.988 212 L CA -0.739 54.113 54.840 0.019 0.000 0.833 212 L CB 1.554 43.633 42.059 0.035 0.000 1.236 212 L HN 0.166 nan 8.230 nan 0.000 0.410 213 R N 4.769 125.261 120.500 -0.013 0.000 2.246 213 R HA 0.692 5.032 4.340 -0.000 0.000 0.332 213 R C -1.346 175.047 176.300 0.155 0.000 0.974 213 R CA -0.382 55.717 56.100 -0.002 0.000 0.837 213 R CB 0.661 30.870 30.300 -0.152 0.000 1.145 213 R HN 0.695 nan 8.270 nan 0.000 0.467 214 I N 6.979 127.650 120.570 0.167 0.000 2.331 214 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 214 I C -0.442 175.864 176.117 0.315 0.000 0.998 214 I CA -0.122 61.309 61.300 0.218 0.000 1.267 214 I CB 0.918 38.981 38.000 0.105 0.000 1.386 214 I HN 0.605 nan 8.210 nan 0.000 0.476 215 F N 3.168 123.129 119.950 0.018 0.000 2.773 215 F HA 0.854 5.381 4.527 -0.000 0.000 0.314 215 F C -0.363 175.457 175.800 0.033 0.000 1.160 215 F CA -1.133 56.883 58.000 0.026 0.000 0.920 215 F CB 0.976 39.982 39.000 0.010 0.000 1.323 215 F HN 0.473 nan 8.300 nan 0.000 0.457 216 G N 1.286 109.987 108.800 -0.166 0.000 2.371 216 G HA2 0.531 4.491 3.960 -0.000 0.000 0.326 216 G HA3 0.531 4.491 3.960 -0.000 0.000 0.326 216 G C -1.053 173.721 174.900 -0.210 0.000 1.127 216 G CA -1.079 43.858 45.100 -0.272 0.000 0.885 216 G HN 0.752 nan 8.290 nan 0.000 0.477 217 M N 3.155 122.596 119.600 -0.265 0.000 3.237 217 M HA 0.082 4.562 4.480 -0.000 0.000 0.266 217 M C 1.563 177.870 176.300 0.011 0.000 1.456 217 M CA -0.353 54.929 55.300 -0.030 0.000 1.593 217 M CB 0.546 33.123 32.600 -0.038 0.000 1.129 217 M HN 0.671 nan 8.290 nan 0.000 0.547 218 S N 0.567 116.297 115.700 0.050 0.000 2.501 218 S HA 0.063 4.533 4.470 -0.000 0.000 0.220 218 S C 0.369 174.992 174.600 0.038 0.000 0.997 218 S CA 0.026 58.247 58.200 0.035 0.000 0.919 218 S CB -0.007 63.222 63.200 0.049 0.000 0.778 218 S HN 0.735 nan 8.310 nan 0.000 0.523 219 E N -0.330 119.902 120.200 0.054 0.000 2.416 219 E HA 0.526 4.876 4.350 -0.000 0.000 0.280 219 E C -3.496 173.138 176.600 0.056 0.000 1.055 219 E CA -2.388 54.039 56.400 0.044 0.000 0.825 219 E CB 0.016 29.741 29.700 0.042 0.000 1.312 219 E HN -0.050 nan 8.360 nan 0.000 0.452 220 P HA 0.191 nan 4.420 nan 0.000 0.268 220 P C 0.567 177.909 177.300 0.070 0.000 1.205 220 P CA 1.318 64.451 63.100 0.056 0.000 0.771 220 P CB 0.625 32.342 31.700 0.028 0.000 0.858 221 G N 0.850 109.702 108.800 0.086 0.000 2.179 221 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.260 221 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.260 221 G C 0.930 175.867 174.900 0.060 0.000 0.977 221 G CA 0.224 45.368 45.100 0.074 0.000 0.641 221 G HN 0.400 nan 8.290 nan 0.000 0.533 222 V N 0.261 120.222 119.914 0.078 0.000 2.343 222 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 222 V C 2.708 178.807 176.094 0.008 0.000 1.051 222 V CA 2.302 64.648 62.300 0.077 0.000 1.036 222 V CB -0.477 31.448 31.823 0.169 0.000 0.654 222 V HN 0.457 nan 8.190 nan 0.000 0.451 223 L N -0.534 120.704 121.223 0.025 0.000 2.042 223 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 223 L C 2.181 178.989 176.870 -0.103 0.000 1.076 223 L CA 1.818 56.626 54.840 -0.055 0.000 0.749 223 L CB -0.641 41.426 42.059 0.014 0.000 0.893 223 L HN 0.206 nan 8.230 nan 0.000 0.432 224 L N -1.032 120.146 121.223 -0.075 0.000 2.046 224 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 224 L C 2.787 179.533 176.870 -0.207 0.000 1.077 224 L CA 1.341 56.087 54.840 -0.156 0.000 0.747 224 L CB -0.246 41.770 42.059 -0.072 0.000 0.896 224 L HN 0.309 nan 8.230 nan 0.000 0.432 225 R N -0.193 120.275 120.500 -0.053 0.000 2.083 225 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 225 R C 2.176 178.466 176.300 -0.017 0.000 1.137 225 R CA 1.621 57.732 56.100 0.018 0.000 0.951 225 R CB -0.394 29.933 30.300 0.044 0.000 0.851 225 R HN 0.351 nan 8.270 nan 0.000 0.434 226 I N 0.952 121.468 120.570 -0.089 0.000 2.208 226 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 226 I C 2.122 178.223 176.117 -0.026 0.000 1.097 226 I CA 1.328 62.559 61.300 -0.114 0.000 1.363 226 I CB -0.251 37.567 38.000 -0.303 0.000 1.051 226 I HN 0.184 nan 8.210 nan 0.000 0.413 227 L N -0.262 120.903 121.223 -0.097 0.000 2.187 227 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 227 L C 1.730 178.595 176.870 -0.010 0.000 1.100 227 L CA 1.004 55.818 54.840 -0.043 0.000 0.765 227 L CB -0.840 41.108 42.059 -0.185 0.000 0.904 227 L HN 0.411 nan 8.230 nan 0.000 0.437 228 H N -0.144 118.966 119.070 0.066 0.000 2.538 228 H HA 0.222 4.778 4.556 -0.000 0.000 0.286 228 H C 1.547 176.899 175.328 0.040 0.000 1.035 228 H CA 0.524 56.596 56.048 0.038 0.000 1.169 228 H CB 0.219 29.995 29.762 0.022 0.000 1.417 228 H HN 0.385 nan 8.280 nan 0.000 0.567 229 G N 0.300 109.205 108.800 0.175 0.000 2.157 229 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 229 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 229 G C 0.644 175.610 174.900 0.110 0.000 0.979 229 G CA 0.121 45.308 45.100 0.146 0.000 0.650 229 G HN 0.710 nan 8.290 nan 0.000 0.529 230 A N -0.093 122.780 122.820 0.089 0.000 2.483 230 A HA 0.559 4.879 4.320 -0.000 0.000 0.238 230 A C 0.698 178.301 177.584 0.032 0.000 1.070 230 A CA 0.448 52.517 52.037 0.053 0.000 0.770 230 A CB 0.289 19.315 19.000 0.044 0.000 1.008 230 A HN 0.325 nan 8.150 nan 0.000 0.497 231 Q N 1.629 121.446 119.800 0.029 0.000 2.810 231 Q HA 0.377 4.717 4.340 -0.000 0.000 0.236 231 Q C -0.894 175.116 176.000 0.017 0.000 1.278 231 Q CA 0.452 56.267 55.803 0.021 0.000 1.065 231 Q CB 0.136 28.889 28.738 0.026 0.000 1.364 231 Q HN 0.615 nan 8.270 nan 0.000 0.570 232 I N 0.038 120.611 120.570 0.004 0.000 2.377 232 I HA 0.519 4.689 4.170 -0.000 0.000 0.293 232 I C 1.120 177.280 176.117 0.072 0.000 0.987 232 I CA -0.249 61.074 61.300 0.038 0.000 1.185 232 I CB 1.556 39.581 38.000 0.043 0.000 1.341 232 I HN 0.631 nan 8.210 nan 0.000 0.455 233 G N 5.104 113.966 108.800 0.103 0.000 2.531 233 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.274 233 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.274 233 G C -0.161 174.769 174.900 0.051 0.000 1.159 233 G CA -0.093 45.077 45.100 0.116 0.000 0.969 233 G HN 0.599 nan 8.290 nan 0.000 0.554 234 T N 1.285 115.876 114.554 0.063 0.000 2.886 234 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 234 T C -0.586 174.128 174.700 0.023 0.000 1.012 234 T CA -0.518 61.603 62.100 0.035 0.000 0.982 234 T CB 1.901 70.789 68.868 0.034 0.000 1.018 234 T HN 0.770 nan 8.240 nan 0.000 0.451 235 L N 4.517 125.746 121.223 0.009 0.000 2.275 235 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 235 L C -0.865 175.985 176.870 -0.034 0.000 1.046 235 L CA -0.531 54.305 54.840 -0.007 0.000 0.805 235 L CB 1.064 43.129 42.059 0.010 0.000 1.193 235 L HN 0.437 nan 8.230 nan 0.000 0.426 236 V N 6.177 126.044 119.914 -0.080 0.000 2.350 236 V HA 0.512 4.632 4.120 -0.000 0.000 0.276 236 V C -0.092 175.902 176.094 -0.166 0.000 1.028 236 V CA -0.467 61.716 62.300 -0.196 0.000 0.860 236 V CB 1.363 32.969 31.823 -0.362 0.000 0.990 236 V HN 0.878 nan 8.190 nan 0.000 0.453 237 Q N 3.478 123.244 119.800 -0.056 0.000 2.426 237 Q HA 0.583 4.923 4.340 -0.000 0.000 0.278 237 Q C -0.105 175.984 176.000 0.148 0.000 1.007 237 Q CA 0.260 56.128 55.803 0.108 0.000 0.850 237 Q CB 2.303 31.091 28.738 0.085 0.000 1.427 237 Q HN 1.246 nan 8.270 nan 0.000 0.391 238 G N 2.088 111.004 108.800 0.194 0.000 2.796 238 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 238 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 238 G C -0.949 174.037 174.900 0.143 0.000 1.381 238 G CA 0.061 45.233 45.100 0.120 0.000 0.867 238 G HN 0.922 nan 8.290 nan 0.000 0.552 239 R N -1.599 118.946 120.500 0.074 0.000 2.905 239 R HA 0.892 5.232 4.340 -0.000 0.000 0.260 239 R C 0.441 176.768 176.300 0.045 0.000 1.086 239 R CA -0.062 56.075 56.100 0.062 0.000 0.978 239 R CB 0.869 31.179 30.300 0.016 0.000 1.215 239 R HN 2.078 nan 8.270 nan 0.000 0.480 240 S N 0.000 115.725 115.700 0.042 0.000 2.498 240 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 240 S CA 0.000 58.219 58.200 0.032 0.000 1.107 240 S CB 0.000 63.213 63.200 0.022 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517