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 3ioc_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QXXXXXXXXX XXXXPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 I N 2.458 123.009 120.570 -0.032 0.000 3.087 3 I HA -0.010 4.150 4.170 -0.017 0.000 0.318 3 I C -1.293 174.809 176.117 -0.025 0.000 1.209 3 I CA 0.050 61.321 61.300 -0.048 0.000 1.460 3 I CB -0.958 37.013 38.000 -0.047 0.000 1.306 3 I HN 0.542 nan 8.210 nan 0.000 0.560 4 P HA 0.170 nan 4.420 nan 0.000 0.277 4 P C -0.712 176.636 177.300 0.081 0.000 1.276 4 P CA -0.618 62.497 63.100 0.026 0.000 0.788 4 P CB 0.417 32.137 31.700 0.034 0.000 1.114 5 A N 0.492 123.375 122.820 0.104 0.000 2.476 5 A HA 0.238 4.548 4.320 -0.017 0.000 0.275 5 A C -0.565 177.013 177.584 -0.010 0.000 1.133 5 A CA 0.098 52.139 52.037 0.008 0.000 0.797 5 A CB -1.504 17.475 19.000 -0.035 0.000 1.081 5 A HN 0.461 nan 8.150 nan 0.000 0.510 6 F N 4.878 124.713 119.950 -0.191 0.000 2.449 6 F HA 0.442 4.959 4.527 -0.016 0.000 0.342 6 F C -0.336 175.326 175.800 -0.231 0.000 1.127 6 F CA -0.637 57.261 58.000 -0.170 0.000 0.975 6 F CB 1.185 40.180 39.000 -0.008 0.000 1.146 6 F HN 0.609 nan 8.300 nan 0.000 0.444 7 H N 6.897 125.547 119.070 -0.701 0.000 2.690 7 H HA 0.301 4.848 4.556 -0.015 0.000 0.280 7 H C -2.383 172.480 175.328 -0.775 0.000 1.138 7 H CA -2.295 53.428 56.048 -0.542 0.000 1.241 7 H CB 0.407 29.983 29.762 -0.311 0.000 1.394 7 H HN 0.392 nan 8.280 nan 0.000 0.489 8 P HA -0.074 nan 4.420 nan 0.000 0.270 8 P C 1.270 178.501 177.300 -0.115 0.000 1.216 8 P CA 0.905 63.883 63.100 -0.203 0.000 0.788 8 P CB 0.610 32.355 31.700 0.076 0.000 0.883 9 G N 0.021 108.804 108.800 -0.028 0.000 2.205 9 G HA2 -0.283 3.667 3.960 -0.017 0.000 0.269 9 G HA3 -0.283 3.667 3.960 -0.017 0.000 0.269 9 G C -0.086 174.790 174.900 -0.040 0.000 0.977 9 G CA 0.817 45.907 45.100 -0.017 0.000 0.652 9 G HN 0.659 nan 8.290 nan 0.000 0.539 10 E N -1.226 118.924 120.200 -0.083 0.000 2.339 10 E HA 0.682 5.022 4.350 -0.017 0.000 0.262 10 E C -0.537 176.028 176.600 -0.059 0.000 0.934 10 E CA -1.362 54.997 56.400 -0.067 0.000 0.802 10 E CB 1.535 31.191 29.700 -0.074 0.000 1.275 10 E HN 0.163 nan 8.360 nan 0.000 0.427 11 L N 2.394 123.595 121.223 -0.037 0.000 2.407 11 L HA 0.175 4.505 4.340 -0.017 0.000 0.282 11 L C -0.943 175.895 176.870 -0.054 0.000 1.110 11 L CA 0.281 55.108 54.840 -0.022 0.000 0.863 11 L CB -0.425 41.624 42.059 -0.016 0.000 1.207 11 L HN 0.370 nan 8.230 nan 0.000 0.454 12 N N 4.703 123.366 118.700 -0.061 0.000 2.419 12 N HA 0.374 5.104 4.740 -0.017 0.000 0.277 12 N C -1.109 174.237 175.510 -0.273 0.000 1.006 12 N CA -0.598 52.339 53.050 -0.189 0.000 0.923 12 N CB 2.147 40.534 38.487 -0.166 0.000 1.140 12 N HN 0.316 nan 8.380 nan 0.000 0.488 13 V N 2.876 122.564 119.914 -0.378 0.000 2.547 13 V HA 0.510 4.620 4.120 -0.017 0.000 0.299 13 V C -0.931 174.838 176.094 -0.542 0.000 1.040 13 V CA -0.517 61.612 62.300 -0.285 0.000 0.913 13 V CB 0.519 32.283 31.823 -0.099 0.000 0.992 13 V HN 0.546 nan 8.190 nan 0.000 0.449 14 Y N 0.901 121.292 120.300 0.152 0.000 2.562 14 Y HA 0.535 5.077 4.550 -0.013 0.000 0.345 14 Y C 0.643 176.723 175.900 0.299 0.000 1.045 14 Y CA -0.889 57.307 58.100 0.160 0.000 1.028 14 Y CB 2.413 40.927 38.460 0.090 0.000 1.297 14 Y HN 0.486 nan 8.280 nan 0.000 0.463 15 S N -0.685 115.268 115.700 0.421 0.000 2.728 15 S HA 0.385 4.845 4.470 -0.017 0.000 0.257 15 S C 0.324 175.161 174.600 0.395 0.000 1.060 15 S CA -0.073 58.359 58.200 0.387 0.000 1.126 15 S CB 0.742 64.054 63.200 0.187 0.000 1.099 15 S HN 0.684 nan 8.310 nan 0.000 0.617 16 A N 3.397 126.396 122.820 0.298 0.000 2.350 16 A HA 0.565 4.875 4.320 -0.017 0.000 0.293 16 A C -1.441 176.199 177.584 0.093 0.000 1.231 16 A CA -1.427 50.709 52.037 0.165 0.000 0.883 16 A CB 0.028 19.079 19.000 0.085 0.000 1.133 16 A HN 0.035 nan 8.150 nan 0.000 0.533 17 P HA -0.262 nan 4.420 nan 0.000 0.219 17 P C 1.802 178.977 177.300 -0.208 0.000 1.161 17 P CA 2.417 65.479 63.100 -0.064 0.000 0.909 17 P CB 0.150 31.864 31.700 0.023 0.000 0.793 18 G N -0.877 107.851 108.800 -0.120 0.000 2.442 18 G HA2 -0.257 3.693 3.960 -0.017 0.000 0.219 18 G HA3 -0.257 3.693 3.960 -0.017 0.000 0.219 18 G C 1.217 175.997 174.900 -0.201 0.000 1.141 18 G CA 1.065 46.082 45.100 -0.138 0.000 0.763 18 G HN 0.205 nan 8.290 nan 0.000 0.554 19 D N -0.189 120.083 120.400 -0.214 0.000 2.097 19 D HA -0.096 4.534 4.640 -0.017 0.000 0.197 19 D C 2.610 178.556 176.300 -0.591 0.000 0.984 19 D CA 1.018 54.824 54.000 -0.324 0.000 0.826 19 D CB -0.675 39.995 40.800 -0.217 0.000 0.973 19 D HN 0.145 nan 8.370 nan 0.000 0.460 20 V N 0.644 120.176 119.914 -0.636 0.000 2.626 20 V HA -0.121 3.989 4.120 -0.017 0.000 0.252 20 V C 2.013 177.817 176.094 -0.482 0.000 1.067 20 V CA 1.997 63.885 62.300 -0.687 0.000 1.081 20 V CB -0.375 31.008 31.823 -0.733 0.000 0.686 20 V HN 0.164 nan 8.190 nan 0.000 0.468 21 A N -0.487 122.093 122.820 -0.400 0.000 1.930 21 A HA -0.171 4.139 4.320 -0.017 0.000 0.217 21 A C 1.929 179.371 177.584 -0.237 0.000 1.175 21 A CA 1.771 53.641 52.037 -0.278 0.000 0.627 21 A CB -0.608 18.260 19.000 -0.221 0.000 0.815 21 A HN 0.605 nan 8.150 nan 0.000 0.443 22 D N -0.365 119.885 120.400 -0.250 0.000 2.144 22 D HA -0.070 4.560 4.640 -0.017 0.000 0.200 22 D C 2.066 178.234 176.300 -0.221 0.000 0.978 22 D CA 1.319 55.197 54.000 -0.202 0.000 0.833 22 D CB -0.212 40.480 40.800 -0.179 0.000 0.961 22 D HN 0.235 nan 8.370 nan 0.000 0.470 23 V N 0.441 120.172 119.914 -0.304 0.000 2.346 23 V HA -0.167 3.943 4.120 -0.017 0.000 0.244 23 V C 2.556 178.463 176.094 -0.313 0.000 1.037 23 V CA 1.563 63.668 62.300 -0.326 0.000 1.029 23 V CB -0.500 31.062 31.823 -0.435 0.000 0.663 23 V HN 0.173 nan 8.190 nan 0.000 0.454 24 S N -0.057 115.472 115.700 -0.286 0.000 2.359 24 S HA -0.306 4.154 4.470 -0.017 0.000 0.222 24 S C 2.241 176.732 174.600 -0.182 0.000 1.038 24 S CA 2.085 60.152 58.200 -0.222 0.000 1.051 24 S CB -0.395 62.691 63.200 -0.190 0.000 0.944 24 S HN 0.470 nan 8.310 nan 0.000 0.433 25 R N 0.288 120.690 120.500 -0.163 0.000 2.134 25 R HA -0.191 4.139 4.340 -0.017 0.000 0.248 25 R C 2.473 178.698 176.300 -0.124 0.000 1.143 25 R CA 1.745 57.769 56.100 -0.127 0.000 0.957 25 R CB -0.754 29.476 30.300 -0.117 0.000 0.867 25 R HN 0.558 nan 8.270 nan 0.000 0.441 26 A N 0.490 123.221 122.820 -0.148 0.000 1.897 26 A HA -0.068 4.242 4.320 -0.017 0.000 0.215 26 A C 2.203 179.703 177.584 -0.141 0.000 1.181 26 A CA 0.795 52.754 52.037 -0.130 0.000 0.620 26 A CB -0.398 18.523 19.000 -0.132 0.000 0.821 26 A HN 0.248 nan 8.150 nan 0.000 0.443 27 L N -0.882 120.219 121.223 -0.205 0.000 2.012 27 L HA -0.239 4.091 4.340 -0.017 0.000 0.210 27 L C 2.745 179.541 176.870 -0.123 0.000 1.073 27 L CA 1.985 56.703 54.840 -0.202 0.000 0.748 27 L CB -0.529 41.344 42.059 -0.309 0.000 0.891 27 L HN 0.468 nan 8.230 nan 0.000 0.431 28 R N 0.694 121.126 120.500 -0.113 0.000 2.112 28 R HA -0.214 4.116 4.340 -0.017 0.000 0.242 28 R C 2.254 178.518 176.300 -0.059 0.000 1.137 28 R CA 1.727 57.782 56.100 -0.075 0.000 0.944 28 R CB -0.520 29.737 30.300 -0.071 0.000 0.857 28 R HN 0.267 nan 8.270 nan 0.000 0.435 29 L N 0.292 121.477 121.223 -0.063 0.000 2.261 29 L HA -0.128 4.202 4.340 -0.017 0.000 0.216 29 L C 1.998 178.845 176.870 -0.039 0.000 1.114 29 L CA 1.738 56.549 54.840 -0.048 0.000 0.777 29 L CB -0.492 41.537 42.059 -0.049 0.000 0.910 29 L HN 0.544 nan 8.230 nan 0.000 0.440 30 T N -4.250 110.278 114.554 -0.043 0.000 3.086 30 T HA 0.260 4.600 4.350 -0.017 0.000 0.250 30 T C 1.300 175.987 174.700 -0.021 0.000 1.074 30 T CA 0.442 62.524 62.100 -0.029 0.000 0.988 30 T CB 0.639 69.490 68.868 -0.028 0.000 0.988 30 T HN 0.449 nan 8.240 nan 0.000 0.530 31 G N 1.646 110.432 108.800 -0.024 0.000 2.176 31 G HA2 -0.193 3.757 3.960 -0.017 0.000 0.232 31 G HA3 -0.193 3.757 3.960 -0.017 0.000 0.232 31 G C 0.080 174.973 174.900 -0.012 0.000 0.986 31 G CA -0.521 44.570 45.100 -0.015 0.000 0.643 31 G HN 0.584 nan 8.290 nan 0.000 0.522 32 R N 0.566 121.053 120.500 -0.022 0.000 2.438 32 R HA 0.411 4.741 4.340 -0.017 0.000 0.287 32 R C 0.395 176.684 176.300 -0.018 0.000 1.077 32 R CA -0.323 55.766 56.100 -0.018 0.000 1.034 32 R CB 0.423 30.701 30.300 -0.037 0.000 0.993 32 R HN 0.241 nan 8.270 nan 0.000 0.459 33 R N 1.950 122.450 120.500 -0.001 0.000 2.207 33 R HA 0.249 4.579 4.340 -0.017 0.000 0.334 33 R C -0.359 175.949 176.300 0.014 0.000 1.013 33 R CA -0.734 55.370 56.100 0.007 0.000 0.858 33 R CB 1.011 31.325 30.300 0.022 0.000 1.094 33 R HN 0.249 nan 8.270 nan 0.000 0.457 34 V N 5.259 125.174 119.914 0.003 0.000 2.508 34 V HA 0.196 4.306 4.120 -0.017 0.000 0.281 34 V C 0.644 176.774 176.094 0.059 0.000 1.041 34 V CA 0.033 62.339 62.300 0.010 0.000 1.016 34 V CB 0.910 32.719 31.823 -0.022 0.000 0.984 34 V HN 0.539 nan 8.190 nan 0.000 0.478 35 M N 6.200 125.857 119.600 0.094 0.000 2.311 35 M HA 0.526 4.996 4.480 -0.017 0.000 0.325 35 M C -0.854 175.543 176.300 0.162 0.000 1.061 35 M CA -0.670 54.753 55.300 0.205 0.000 0.957 35 M CB 1.530 34.269 32.600 0.231 0.000 1.646 35 M HN 0.573 nan 8.290 nan 0.000 0.434 36 L N 3.940 125.273 121.223 0.184 0.000 2.329 36 L HA 0.727 5.057 4.340 -0.017 0.000 0.279 36 L C -1.222 175.716 176.870 0.113 0.000 1.014 36 L CA -0.438 54.471 54.840 0.116 0.000 0.814 36 L CB 1.722 43.826 42.059 0.075 0.000 1.257 36 L HN 0.466 nan 8.230 nan 0.000 0.424 37 V N 5.999 125.941 119.914 0.047 0.000 2.284 37 V HA 0.415 4.525 4.120 -0.017 0.000 0.274 37 V C -2.256 173.832 176.094 -0.010 0.000 1.023 37 V CA -1.392 60.895 62.300 -0.023 0.000 0.808 37 V CB 1.063 32.868 31.823 -0.029 0.000 1.035 37 V HN 0.727 nan 8.190 nan 0.000 0.445 38 P HA 0.297 nan 4.420 nan 0.000 0.276 38 P C -0.062 177.313 177.300 0.125 0.000 1.253 38 P CA 0.360 63.504 63.100 0.073 0.000 0.766 38 P CB 0.681 32.474 31.700 0.155 0.000 0.845 39 T N -0.053 114.586 114.554 0.143 0.000 2.865 39 T HA 0.543 4.883 4.350 -0.017 0.000 0.294 39 T C 0.293 175.069 174.700 0.127 0.000 1.119 39 T CA -0.825 61.369 62.100 0.156 0.000 1.007 39 T CB 1.175 70.105 68.868 0.103 0.000 1.225 39 T HN 0.136 nan 8.240 nan 0.000 0.515 40 M N 1.272 120.934 119.600 0.104 0.000 2.484 40 M HA 0.384 4.854 4.480 -0.017 0.000 0.307 40 M C 0.996 177.287 176.300 -0.014 0.000 1.149 40 M CA 0.106 55.436 55.300 0.051 0.000 0.972 40 M CB 0.059 32.698 32.600 0.064 0.000 1.400 40 M HN 1.253 nan 8.290 nan 0.000 0.508 41 G N 1.126 109.889 108.800 -0.061 0.000 2.757 41 G HA2 0.047 3.997 3.960 -0.017 0.000 0.638 41 G HA3 0.047 3.997 3.960 -0.017 0.000 0.638 41 G C -0.010 174.779 174.900 -0.186 0.000 1.344 41 G CA -0.331 44.703 45.100 -0.110 0.000 0.855 41 G HN 1.057 nan 8.290 nan 0.000 0.537 42 A N -1.685 121.039 122.820 -0.160 0.000 2.360 42 A HA 0.072 4.382 4.320 -0.017 0.000 0.289 42 A C 0.613 178.002 177.584 -0.325 0.000 1.437 42 A CA 1.815 53.767 52.037 -0.142 0.000 0.734 42 A CB -1.941 17.028 19.000 -0.052 0.000 1.145 42 A HN 1.956 nan 8.150 nan 0.000 0.374 43 L N 1.245 122.226 121.223 -0.403 0.000 2.456 43 L HA 0.819 5.149 4.340 -0.017 0.000 0.257 43 L C 0.821 177.568 176.870 -0.205 0.000 1.162 43 L CA -0.034 54.386 54.840 -0.700 0.000 0.808 43 L CB 0.768 42.581 42.059 -0.411 0.000 1.136 43 L HN 0.933 nan 8.230 nan 0.000 0.466 44 H N -2.586 116.586 119.070 0.170 0.000 3.110 44 H HA 0.347 4.894 4.556 -0.016 0.000 0.277 44 H C 0.150 175.587 175.328 0.182 0.000 1.571 44 H CA -0.839 55.309 56.048 0.166 0.000 1.206 44 H CB 0.167 30.015 29.762 0.142 0.000 1.852 44 H HN 0.298 nan 8.280 nan 0.000 0.629 45 E N 0.380 120.820 120.200 0.400 0.000 2.086 45 E HA -0.192 4.148 4.350 -0.017 0.000 0.200 45 E C 2.124 178.874 176.600 0.250 0.000 1.012 45 E CA 1.804 58.348 56.400 0.240 0.000 0.812 45 E CB -0.963 28.822 29.700 0.140 0.000 0.743 45 E HN 0.790 nan 8.360 nan 0.000 0.453 46 G N 1.010 110.081 108.800 0.453 0.000 2.514 46 G HA2 -0.315 3.635 3.960 -0.017 0.000 0.217 46 G HA3 -0.315 3.635 3.960 -0.017 0.000 0.217 46 G C 1.247 176.109 174.900 -0.064 0.000 1.198 46 G CA 1.569 46.759 45.100 0.149 0.000 0.780 46 G HN 0.378 nan 8.290 nan 0.000 0.565 47 H N 0.365 119.372 119.070 -0.104 0.000 2.387 47 H HA 0.033 4.579 4.556 -0.017 0.000 0.299 47 H C 2.587 177.884 175.328 -0.052 0.000 1.099 47 H CA 1.253 57.239 56.048 -0.103 0.000 1.315 47 H CB -0.308 29.345 29.762 -0.180 0.000 1.380 47 H HN 0.270 nan 8.280 nan 0.000 0.513 48 L N -0.140 121.146 121.223 0.106 0.000 2.141 48 L HA -0.068 4.262 4.340 -0.017 0.000 0.209 48 L C 2.565 179.444 176.870 0.016 0.000 1.094 48 L CA 0.840 55.711 54.840 0.051 0.000 0.763 48 L CB -0.526 41.567 42.059 0.057 0.000 0.908 48 L HN 0.361 nan 8.230 nan 0.000 0.437 49 A N -0.300 122.536 122.820 0.026 0.000 2.119 49 A HA -0.065 4.245 4.320 -0.017 0.000 0.217 49 A C 2.126 179.692 177.584 -0.030 0.000 1.153 49 A CA 0.829 52.868 52.037 0.005 0.000 0.692 49 A CB -0.247 18.769 19.000 0.027 0.000 0.799 49 A HN 0.233 nan 8.150 nan 0.000 0.458 50 L N -0.650 120.553 121.223 -0.032 0.000 2.005 50 L HA -0.129 4.201 4.340 -0.017 0.000 0.207 50 L C 2.579 179.309 176.870 -0.234 0.000 1.072 50 L CA 1.532 56.320 54.840 -0.087 0.000 0.744 50 L CB -0.750 41.288 42.059 -0.034 0.000 0.895 50 L HN 0.201 nan 8.230 nan 0.000 0.433 51 V N -0.588 119.238 119.914 -0.148 0.000 2.324 51 V HA -0.342 3.768 4.120 -0.017 0.000 0.250 51 V C 2.656 178.641 176.094 -0.182 0.000 1.060 51 V CA 1.871 64.075 62.300 -0.161 0.000 1.042 51 V CB -0.663 31.119 31.823 -0.069 0.000 0.650 51 V HN 0.378 nan 8.190 nan 0.000 0.450 52 R N 0.104 120.526 120.500 -0.130 0.000 2.090 52 R HA 0.079 4.409 4.340 -0.017 0.000 0.228 52 R C 2.364 178.581 176.300 -0.137 0.000 1.110 52 R CA 1.297 57.336 56.100 -0.101 0.000 0.973 52 R CB -0.724 29.547 30.300 -0.048 0.000 0.869 52 R HN 0.526 nan 8.270 nan 0.000 0.440 53 A N 0.806 123.512 122.820 -0.190 0.000 1.930 53 A HA -0.040 4.270 4.320 -0.017 0.000 0.217 53 A C 2.300 179.645 177.584 -0.398 0.000 1.175 53 A CA 1.552 53.476 52.037 -0.188 0.000 0.627 53 A CB -0.782 18.160 19.000 -0.098 0.000 0.815 53 A HN 0.355 nan 8.150 nan 0.000 0.443 54 A N -0.162 122.167 122.820 -0.818 0.000 1.877 54 A HA -0.189 4.121 4.320 -0.017 0.000 0.216 54 A C 2.106 179.535 177.584 -0.257 0.000 1.186 54 A CA 2.066 53.609 52.037 -0.824 0.000 0.620 54 A CB -0.512 17.975 19.000 -0.854 0.000 0.822 54 A HN 0.489 nan 8.150 nan 0.000 0.443 55 K N -0.239 120.049 120.400 -0.187 0.000 2.113 55 K HA -0.183 4.127 4.320 -0.017 0.000 0.208 55 K C 1.924 178.498 176.600 -0.043 0.000 1.047 55 K CA 1.681 57.919 56.287 -0.081 0.000 0.928 55 K CB -0.161 32.301 32.500 -0.063 0.000 0.716 55 K HN 0.647 nan 8.250 nan 0.000 0.446 56 R N 0.265 120.737 120.500 -0.045 0.000 2.340 56 R HA 0.049 4.379 4.340 -0.017 0.000 0.215 56 R C -0.805 175.508 176.300 0.022 0.000 1.017 56 R CA 0.004 56.100 56.100 -0.006 0.000 1.111 56 R CB 0.027 30.326 30.300 -0.002 0.000 1.049 56 R HN -0.139 nan 8.270 nan 0.000 0.490 57 V N 2.982 122.915 119.914 0.030 0.000 2.383 57 V HA 0.251 4.361 4.120 -0.017 0.000 0.275 57 V C -2.019 174.097 176.094 0.036 0.000 1.036 57 V CA -2.443 59.889 62.300 0.053 0.000 0.889 57 V CB 1.368 33.247 31.823 0.093 0.000 0.985 57 V HN 0.194 nan 8.190 nan 0.000 0.459 58 P HA 0.010 nan 4.420 nan 0.000 0.249 58 P C 0.982 178.297 177.300 0.026 0.000 1.140 58 P CA 1.767 64.883 63.100 0.026 0.000 0.803 58 P CB -0.096 31.618 31.700 0.024 0.000 0.745 59 G N 2.254 111.069 108.800 0.024 0.000 2.157 59 G HA2 -0.246 3.704 3.960 -0.017 0.000 0.248 59 G HA3 -0.246 3.704 3.960 -0.017 0.000 0.248 59 G C 0.278 175.193 174.900 0.025 0.000 0.979 59 G CA 0.096 45.210 45.100 0.023 0.000 0.650 59 G HN 0.643 nan 8.290 nan 0.000 0.529 60 S N -0.905 114.812 115.700 0.029 0.000 2.558 60 S HA 0.422 4.882 4.470 -0.017 0.000 0.291 60 S C 0.347 174.966 174.600 0.032 0.000 1.306 60 S CA 0.154 58.373 58.200 0.032 0.000 1.056 60 S CB 2.529 65.746 63.200 0.028 0.000 0.836 60 S HN 1.549 nan 8.310 nan 0.000 0.504 61 V N 3.639 123.570 119.914 0.028 0.000 2.448 61 V HA 0.520 4.630 4.120 -0.017 0.000 0.295 61 V C -0.554 175.564 176.094 0.040 0.000 1.025 61 V CA -0.731 61.593 62.300 0.041 0.000 0.859 61 V CB 1.623 33.457 31.823 0.018 0.000 0.988 61 V HN 0.832 nan 8.190 nan 0.000 0.431 62 V N 7.171 127.113 119.914 0.046 0.000 2.465 62 V HA 0.481 4.591 4.120 -0.017 0.000 0.279 62 V C -0.146 175.984 176.094 0.059 0.000 1.045 62 V CA -0.389 61.929 62.300 0.029 0.000 0.938 62 V CB 1.618 33.431 31.823 -0.016 0.000 0.986 62 V HN 0.668 nan 8.190 nan 0.000 0.467 63 V N 5.502 125.453 119.914 0.062 0.000 2.378 63 V HA 0.413 4.523 4.120 -0.017 0.000 0.288 63 V C -0.232 175.919 176.094 0.095 0.000 1.016 63 V CA -0.582 61.774 62.300 0.093 0.000 0.840 63 V CB 1.777 33.650 31.823 0.084 0.000 0.994 63 V HN 0.598 nan 8.190 nan 0.000 0.431 64 V N 4.645 124.623 119.914 0.107 0.000 2.347 64 V HA 0.462 4.572 4.120 -0.017 0.000 0.280 64 V C 0.502 176.683 176.094 0.146 0.000 1.021 64 V CA -0.320 62.037 62.300 0.095 0.000 0.847 64 V CB 1.855 33.712 31.823 0.056 0.000 0.990 64 V HN 1.005 nan 8.190 nan 0.000 0.444 65 S N 5.590 121.381 115.700 0.152 0.000 2.616 65 S HA 0.825 5.285 4.470 -0.017 0.000 0.277 65 S C -0.735 173.913 174.600 0.080 0.000 1.234 65 S CA -0.604 57.686 58.200 0.150 0.000 1.028 65 S CB 1.549 64.859 63.200 0.184 0.000 0.988 65 S HN 0.442 nan 8.310 nan 0.000 0.522 66 I N 2.393 122.981 120.570 0.031 0.000 2.500 66 I HA 0.665 4.825 4.170 -0.017 0.000 0.286 66 I C -1.126 175.049 176.117 0.096 0.000 1.063 66 I CA -0.200 61.127 61.300 0.045 0.000 1.062 66 I CB 1.732 39.740 38.000 0.013 0.000 1.223 66 I HN 0.805 nan 8.210 nan 0.000 0.435 67 F N 6.363 126.274 119.950 -0.066 0.000 2.708 67 F HA 0.628 5.147 4.527 -0.013 0.000 0.309 67 F C -1.979 173.822 175.800 0.001 0.000 1.120 67 F CA -0.694 57.267 58.000 -0.063 0.000 0.978 67 F CB 1.180 40.115 39.000 -0.109 0.000 1.283 67 F HN 0.013 nan 8.300 nan 0.000 0.439 68 V N 4.594 123.961 119.914 -0.913 0.000 2.384 68 V HA 0.304 4.414 4.120 -0.017 0.000 0.287 68 V C -0.166 175.382 176.094 -0.910 0.000 1.020 68 V CA -0.812 61.106 62.300 -0.638 0.000 0.850 68 V CB 1.465 33.066 31.823 -0.370 0.000 0.987 68 V HN 0.696 nan 8.190 nan 0.000 0.436 69 N N 6.202 124.669 118.700 -0.388 0.000 2.509 69 N HA 0.115 4.845 4.740 -0.017 0.000 0.239 69 N C -1.384 174.096 175.510 -0.050 0.000 1.215 69 N CA -1.393 51.596 53.050 -0.102 0.000 0.882 69 N CB -0.409 38.125 38.487 0.078 0.000 1.189 69 N HN 0.466 nan 8.380 nan 0.000 0.490 70 P HA -0.380 nan 4.420 nan 0.000 0.228 70 P C 1.157 178.410 177.300 -0.079 0.000 0.798 70 P CA 2.398 65.422 63.100 -0.126 0.000 1.070 70 P CB -0.293 31.292 31.700 -0.192 0.000 0.714 71 M N -0.433 119.119 119.600 -0.079 0.000 2.752 71 M HA 0.073 4.543 4.480 -0.017 0.000 0.214 71 M C 1.085 177.376 176.300 -0.015 0.000 1.123 71 M CA 1.518 56.793 55.300 -0.042 0.000 1.017 71 M CB -2.203 30.371 32.600 -0.043 0.000 1.785 71 M HN 0.412 nan 8.290 nan 0.000 0.499 87 D N 0.093 120.488 120.400 -0.010 0.000 2.346 87 D HA -0.041 4.589 4.640 -0.017 0.000 0.206 87 D C 1.232 177.525 176.300 -0.011 0.000 1.001 87 D CA 0.521 54.516 54.000 -0.010 0.000 0.871 87 D CB -0.039 40.756 40.800 -0.008 0.000 0.943 87 D HN 0.216 nan 8.370 nan 0.000 0.518 88 D N 1.868 122.261 120.400 -0.011 0.000 2.230 88 D HA -0.221 4.409 4.640 -0.017 0.000 0.189 88 D C 1.377 177.665 176.300 -0.020 0.000 1.006 88 D CA 1.491 55.484 54.000 -0.012 0.000 0.853 88 D CB -0.019 40.774 40.800 -0.012 0.000 0.959 88 D HN -0.033 nan 8.370 nan 0.000 0.449 89 D N -0.518 119.865 120.400 -0.029 0.000 2.084 89 D HA -0.100 4.530 4.640 -0.017 0.000 0.194 89 D C 2.350 178.631 176.300 -0.031 0.000 0.990 89 D CA 0.651 54.625 54.000 -0.044 0.000 0.826 89 D CB -0.409 40.358 40.800 -0.055 0.000 0.971 89 D HN 0.330 nan 8.370 nan 0.000 0.453 90 L N 0.532 121.743 121.223 -0.020 0.000 2.191 90 L HA -0.098 4.232 4.340 -0.017 0.000 0.212 90 L C 2.502 179.365 176.870 -0.012 0.000 1.103 90 L CA 0.961 55.794 54.840 -0.012 0.000 0.769 90 L CB -0.487 41.566 42.059 -0.009 0.000 0.908 90 L HN -0.051 nan 8.230 nan 0.000 0.438 91 A N -0.280 122.532 122.820 -0.013 0.000 1.929 91 A HA -0.180 4.130 4.320 -0.017 0.000 0.216 91 A C 2.295 179.874 177.584 -0.009 0.000 1.176 91 A CA 1.064 53.095 52.037 -0.011 0.000 0.628 91 A CB -0.355 18.639 19.000 -0.010 0.000 0.816 91 A HN 0.440 nan 8.150 nan 0.000 0.444 92 Q N -0.268 119.525 119.800 -0.012 0.000 2.112 92 Q HA -0.180 4.150 4.340 -0.017 0.000 0.206 92 Q C 2.080 178.075 176.000 -0.008 0.000 0.987 92 Q CA 1.606 57.403 55.803 -0.010 0.000 0.858 92 Q CB -0.423 28.305 28.738 -0.016 0.000 0.905 92 Q HN 0.703 nan 8.270 nan 0.000 0.420 93 L N -0.122 121.095 121.223 -0.010 0.000 2.056 93 L HA -0.179 4.151 4.340 -0.017 0.000 0.207 93 L C 2.662 179.531 176.870 -0.002 0.000 1.078 93 L CA 1.059 55.896 54.840 -0.004 0.000 0.749 93 L CB -0.437 41.623 42.059 0.001 0.000 0.901 93 L HN 0.171 nan 8.230 nan 0.000 0.433 94 R N 0.278 120.776 120.500 -0.004 0.000 2.075 94 R HA -0.186 4.144 4.340 -0.017 0.000 0.230 94 R C 2.450 178.747 176.300 -0.006 0.000 1.140 94 R CA 1.633 57.729 56.100 -0.006 0.000 0.928 94 R CB -0.478 29.815 30.300 -0.011 0.000 0.834 94 R HN 0.331 nan 8.270 nan 0.000 0.429 95 A N 1.124 123.941 122.820 -0.006 0.000 1.954 95 A HA -0.229 4.081 4.320 -0.017 0.000 0.222 95 A C 1.766 179.349 177.584 -0.003 0.000 1.199 95 A CA 1.956 53.990 52.037 -0.004 0.000 0.657 95 A CB -0.503 18.496 19.000 -0.002 0.000 0.823 95 A HN 0.387 nan 8.150 nan 0.000 0.463 96 E N -1.349 118.849 120.200 -0.003 0.000 2.502 96 E HA 0.175 4.515 4.350 -0.017 0.000 0.194 96 E C 1.214 177.811 176.600 -0.005 0.000 1.062 96 E CA 0.680 57.077 56.400 -0.005 0.000 0.867 96 E CB -0.490 29.206 29.700 -0.008 0.000 0.888 96 E HN 0.893 nan 8.360 nan 0.000 0.510 97 G N 1.179 109.978 108.800 -0.001 0.000 2.198 97 G HA2 -0.270 3.680 3.960 -0.017 0.000 0.257 97 G HA3 -0.270 3.680 3.960 -0.017 0.000 0.257 97 G C 0.248 175.156 174.900 0.014 0.000 1.042 97 G CA 0.404 45.506 45.100 0.004 0.000 0.791 97 G HN 0.171 nan 8.290 nan 0.000 0.502 98 V N -0.303 119.620 119.914 0.016 0.000 2.509 98 V HA 0.357 4.467 4.120 -0.017 0.000 0.284 98 V C 1.232 177.358 176.094 0.054 0.000 1.047 98 V CA 0.354 62.672 62.300 0.030 0.000 0.952 98 V CB 1.579 33.415 31.823 0.022 0.000 0.988 98 V HN 0.536 nan 8.190 nan 0.000 0.469 99 E N 3.950 124.209 120.200 0.099 0.000 2.364 99 E HA 0.297 4.637 4.350 -0.017 0.000 0.196 99 E C -0.245 176.481 176.600 0.211 0.000 0.990 99 E CA 0.413 56.902 56.400 0.148 0.000 0.886 99 E CB 0.564 30.411 29.700 0.245 0.000 0.866 99 E HN 0.594 nan 8.360 nan 0.000 0.493 100 I N 1.125 121.817 120.570 0.204 0.000 2.439 100 I HA 0.445 4.605 4.170 -0.017 0.000 0.285 100 I C -0.712 175.513 176.117 0.181 0.000 1.021 100 I CA -1.006 60.434 61.300 0.233 0.000 1.091 100 I CB 1.847 40.013 38.000 0.277 0.000 1.242 100 I HN -0.114 nan 8.210 nan 0.000 0.439 101 A N 6.143 129.062 122.820 0.166 0.000 2.312 101 A HA 0.795 5.105 4.320 -0.017 0.000 0.326 101 A C -1.289 176.476 177.584 0.303 0.000 1.172 101 A CA -0.324 51.818 52.037 0.174 0.000 0.821 101 A CB 1.199 20.258 19.000 0.097 0.000 1.166 101 A HN 0.563 nan 8.150 nan 0.000 0.493 102 F N 2.626 122.638 119.950 0.103 0.000 2.499 102 F HA 0.556 5.074 4.527 -0.016 0.000 0.333 102 F C 0.201 176.060 175.800 0.099 0.000 1.138 102 F CA -0.757 57.313 58.000 0.117 0.000 0.945 102 F CB 2.031 41.090 39.000 0.098 0.000 1.181 102 F HN 0.493 nan 8.300 nan 0.000 0.435 103 T N 4.692 119.198 114.554 -0.080 0.000 3.630 103 T HA 0.423 4.763 4.350 -0.017 0.000 0.238 103 T C -2.974 171.639 174.700 -0.145 0.000 1.195 103 T CA -1.417 60.600 62.100 -0.138 0.000 1.433 103 T CB 0.372 69.249 68.868 0.014 0.000 0.940 103 T HN 0.366 nan 8.240 nan 0.000 0.641 104 P HA 0.341 nan 4.420 nan 0.000 0.276 104 P C 0.220 177.531 177.300 0.017 0.000 1.261 104 P CA -0.105 62.889 63.100 -0.177 0.000 0.800 104 P CB 1.027 32.483 31.700 -0.407 0.000 1.066 105 T N -3.337 111.266 114.554 0.082 0.000 2.881 105 T HA 0.198 4.538 4.350 -0.017 0.000 0.278 105 T C 1.418 176.290 174.700 0.286 0.000 0.982 105 T CA -0.295 61.909 62.100 0.173 0.000 0.989 105 T CB -0.227 68.712 68.868 0.118 0.000 1.058 105 T HN 0.282 nan 8.240 nan 0.000 0.529 106 T N 1.213 115.983 114.554 0.361 0.000 2.720 106 T HA -0.100 4.240 4.350 -0.017 0.000 0.268 106 T C 2.307 177.214 174.700 0.345 0.000 1.037 106 T CA 1.676 64.065 62.100 0.482 0.000 1.144 106 T CB -0.858 68.177 68.868 0.279 0.000 0.864 106 T HN 0.799 nan 8.240 nan 0.000 0.444 107 A N 1.059 124.003 122.820 0.207 0.000 1.969 107 A HA 0.200 4.510 4.320 -0.017 0.000 0.218 107 A C 2.585 180.236 177.584 0.111 0.000 1.169 107 A CA 1.732 53.861 52.037 0.152 0.000 0.635 107 A CB -0.894 18.168 19.000 0.104 0.000 0.810 107 A HN 0.512 nan 8.150 nan 0.000 0.445 108 A N -0.978 121.891 122.820 0.082 0.000 1.930 108 A HA -0.046 4.264 4.320 -0.017 0.000 0.217 108 A C 2.108 179.664 177.584 -0.047 0.000 1.175 108 A CA 1.733 53.788 52.037 0.031 0.000 0.627 108 A CB -0.392 18.632 19.000 0.041 0.000 0.815 108 A HN 0.415 nan 8.150 nan 0.000 0.443 109 M N -2.055 117.474 119.600 -0.118 0.000 2.349 109 M HA 0.038 4.508 4.480 -0.017 0.000 0.266 109 M C 0.074 176.095 176.300 -0.464 0.000 1.076 109 M CA 1.175 56.244 55.300 -0.385 0.000 1.126 109 M CB -0.716 31.448 32.600 -0.726 0.000 1.392 109 M HN 0.506 nan 8.290 nan 0.000 0.440 110 Y N -0.476 119.835 120.300 0.019 0.000 2.577 110 Y HA 0.260 4.801 4.550 -0.014 0.000 0.307 110 Y C -1.435 174.487 175.900 0.036 0.000 0.940 110 Y CA -1.714 56.410 58.100 0.041 0.000 1.132 110 Y CB -0.262 38.244 38.460 0.076 0.000 1.184 110 Y HN 0.125 nan 8.280 nan 0.000 0.611 111 P HA -0.135 nan 4.420 nan 0.000 0.226 111 P C 0.051 177.398 177.300 0.079 0.000 1.146 111 P CA 1.586 64.734 63.100 0.081 0.000 0.773 111 P CB 0.466 32.191 31.700 0.042 0.000 0.772 112 D N -1.012 119.444 120.400 0.093 0.000 2.535 112 D HA 0.281 4.911 4.640 -0.017 0.000 0.229 112 D C 1.145 177.502 176.300 0.095 0.000 1.238 112 D CA 0.340 54.386 54.000 0.076 0.000 0.824 112 D CB 1.010 41.843 40.800 0.055 0.000 1.045 112 D HN 0.133 nan 8.370 nan 0.000 0.500 113 G N 1.167 110.050 108.800 0.138 0.000 2.760 113 G HA2 -0.251 3.699 3.960 -0.017 0.000 0.246 113 G HA3 -0.251 3.699 3.960 -0.017 0.000 0.246 113 G C -0.483 174.508 174.900 0.150 0.000 1.359 113 G CA -0.914 44.253 45.100 0.112 0.000 0.861 113 G HN 0.204 nan 8.290 nan 0.000 0.541 114 L N 0.917 122.188 121.223 0.080 0.000 2.418 114 L HA 0.505 4.835 4.340 -0.017 0.000 0.274 114 L C 1.567 178.493 176.870 0.093 0.000 1.135 114 L CA 0.480 55.381 54.840 0.102 0.000 0.870 114 L CB 0.916 42.989 42.059 0.025 0.000 1.154 114 L HN 0.782 nan 8.230 nan 0.000 0.462 115 R N 1.017 121.583 120.500 0.109 0.000 2.834 115 R HA 0.287 4.617 4.340 -0.017 0.000 0.120 115 R C -0.223 176.114 176.300 0.063 0.000 1.716 115 R CA -0.316 55.827 56.100 0.071 0.000 1.406 115 R CB 0.533 30.869 30.300 0.060 0.000 1.249 115 R HN 0.526 nan 8.270 nan 0.000 0.451 116 T N 2.069 116.657 114.554 0.056 0.000 2.851 116 T HA 0.260 4.600 4.350 -0.017 0.000 0.298 116 T C -0.092 174.651 174.700 0.071 0.000 0.977 116 T CA -0.006 62.123 62.100 0.047 0.000 1.126 116 T CB 1.148 70.030 68.868 0.023 0.000 0.916 116 T HN 0.540 nan 8.240 nan 0.000 0.529 117 T N -0.959 113.641 114.554 0.075 0.000 2.865 117 T HA 0.632 4.972 4.350 -0.017 0.000 0.294 117 T C -0.457 174.309 174.700 0.110 0.000 1.119 117 T CA -0.897 61.262 62.100 0.099 0.000 1.007 117 T CB 0.951 69.877 68.868 0.098 0.000 1.225 117 T HN 0.261 nan 8.240 nan 0.000 0.515 118 V N 2.017 122.013 119.914 0.136 0.000 2.498 118 V HA 0.497 4.607 4.120 -0.017 0.000 0.279 118 V C 0.109 176.273 176.094 0.116 0.000 1.048 118 V CA -0.432 61.974 62.300 0.178 0.000 0.967 118 V CB 1.012 32.942 31.823 0.177 0.000 0.988 118 V HN 1.005 nan 8.190 nan 0.000 0.473 119 Q N 6.717 126.586 119.800 0.115 0.000 2.372 119 Q HA 0.517 4.847 4.340 -0.017 0.000 0.259 119 Q C -2.602 173.413 176.000 0.025 0.000 0.993 119 Q CA -1.267 54.577 55.803 0.069 0.000 0.854 119 Q CB 1.588 30.368 28.738 0.070 0.000 1.231 119 Q HN 0.560 nan 8.270 nan 0.000 0.462 120 P HA 0.290 nan 4.420 nan 0.000 0.274 120 P C -0.116 177.150 177.300 -0.057 0.000 1.256 120 P CA -0.381 62.685 63.100 -0.055 0.000 0.795 120 P CB 0.687 32.368 31.700 -0.032 0.000 1.038 121 G N 0.756 109.499 108.800 -0.095 0.000 2.653 121 G HA2 0.166 4.116 3.960 -0.017 0.000 0.265 121 G HA3 0.166 4.116 3.960 -0.017 0.000 0.265 121 G C -1.618 173.244 174.900 -0.063 0.000 1.237 121 G CA -0.792 44.261 45.100 -0.078 0.000 0.946 121 G HN 0.324 nan 8.290 nan 0.000 0.522 122 P HA -0.079 nan 4.420 nan 0.000 0.223 122 P C 1.863 179.133 177.300 -0.051 0.000 1.144 122 P CA 0.097 63.175 63.100 -0.037 0.000 0.783 122 P CB 0.109 31.789 31.700 -0.034 0.000 0.771 123 L N -0.304 120.865 121.223 -0.090 0.000 2.275 123 L HA -0.004 4.326 4.340 -0.017 0.000 0.215 123 L C 2.044 178.829 176.870 -0.141 0.000 1.119 123 L CA 1.525 56.289 54.840 -0.127 0.000 0.790 123 L CB -1.357 40.596 42.059 -0.176 0.000 0.919 123 L HN -0.101 nan 8.230 nan 0.000 0.443 124 A N -0.779 121.978 122.820 -0.105 0.000 2.119 124 A HA 0.095 4.405 4.320 -0.017 0.000 0.217 124 A C 2.381 180.059 177.584 0.157 0.000 1.153 124 A CA 1.198 53.241 52.037 0.010 0.000 0.692 124 A CB -0.746 18.300 19.000 0.078 0.000 0.799 124 A HN 0.532 nan 8.150 nan 0.000 0.458 125 A N -0.043 122.818 122.820 0.069 0.000 1.970 125 A HA 0.076 4.386 4.320 -0.017 0.000 0.216 125 A C 1.054 178.677 177.584 0.064 0.000 1.170 125 A CA 0.410 52.491 52.037 0.074 0.000 0.645 125 A CB -0.178 18.844 19.000 0.036 0.000 0.816 125 A HN 0.621 nan 8.150 nan 0.000 0.447 126 E N -0.642 119.573 120.200 0.024 0.000 2.391 126 E HA 0.417 4.757 4.350 -0.017 0.000 0.255 126 E C 0.409 177.006 176.600 -0.004 0.000 1.187 126 E CA -0.076 56.314 56.400 -0.016 0.000 0.941 126 E CB 0.471 30.131 29.700 -0.067 0.000 1.010 126 E HN 0.321 nan 8.360 nan 0.000 0.458 127 L N -0.357 120.791 121.223 -0.125 0.000 5.712 127 L HA -0.408 3.922 4.340 -0.017 0.000 0.053 127 L C 1.673 178.596 176.870 0.089 0.000 2.787 127 L CA 1.342 56.005 54.840 -0.295 0.000 1.527 127 L CB -1.091 40.767 42.059 -0.335 0.000 2.908 127 L HN 0.613 nan 8.230 nan 0.000 0.994 128 E N 0.619 120.965 120.200 0.243 0.000 2.338 128 E HA -0.064 4.276 4.350 -0.017 0.000 0.197 128 E C 1.746 178.471 176.600 0.209 0.000 1.007 128 E CA 1.244 57.814 56.400 0.283 0.000 0.849 128 E CB -0.236 29.656 29.700 0.321 0.000 0.774 128 E HN 0.706 nan 8.360 nan 0.000 0.506 129 G N 0.194 109.187 108.800 0.321 0.000 2.985 129 G HA2 0.023 3.973 3.960 -0.017 0.000 0.209 129 G HA3 0.023 3.973 3.960 -0.017 0.000 0.209 129 G C 1.378 176.360 174.900 0.137 0.000 1.165 129 G CA 0.459 45.715 45.100 0.260 0.000 0.776 129 G HN 0.321 nan 8.290 nan 0.000 0.541 130 G N 2.018 110.886 108.800 0.113 0.000 2.524 130 G HA2 -0.091 3.859 3.960 -0.017 0.000 0.215 130 G HA3 -0.091 3.859 3.960 -0.017 0.000 0.215 130 G C 0.212 175.151 174.900 0.064 0.000 1.239 130 G CA 1.097 46.246 45.100 0.082 0.000 0.798 130 G HN 0.364 nan 8.290 nan 0.000 0.557 131 P HA -0.051 nan 4.420 nan 0.000 0.215 131 P C 0.679 177.984 177.300 0.007 0.000 1.157 131 P CA 0.982 64.097 63.100 0.026 0.000 0.874 131 P CB 0.071 31.777 31.700 0.012 0.000 0.790 132 R N -1.152 119.346 120.500 -0.004 0.000 2.664 132 R HA 0.218 4.548 4.340 -0.017 0.000 0.281 132 R C -1.941 174.382 176.300 0.039 0.000 1.383 132 R CA -1.329 54.764 56.100 -0.011 0.000 1.563 132 R CB 0.624 30.869 30.300 -0.091 0.000 1.131 132 R HN 0.149 nan 8.270 nan 0.000 0.599 133 P HA -0.133 nan 4.420 nan 0.000 0.222 133 P C 0.890 178.239 177.300 0.081 0.000 1.147 133 P CA 1.226 64.369 63.100 0.072 0.000 0.790 133 P CB 0.347 32.077 31.700 0.050 0.000 0.780 134 T N -6.138 108.454 114.554 0.063 0.000 3.085 134 T HA 0.115 4.455 4.350 -0.017 0.000 0.264 134 T C 1.474 176.196 174.700 0.037 0.000 1.019 134 T CA -0.162 61.972 62.100 0.056 0.000 0.910 134 T CB -0.973 67.917 68.868 0.036 0.000 1.059 134 T HN 0.070 nan 8.240 nan 0.000 0.542 135 H N 1.030 120.045 119.070 -0.093 0.000 2.321 135 H HA 0.040 4.586 4.556 -0.016 0.000 0.300 135 H C 1.216 176.423 175.328 -0.203 0.000 1.087 135 H CA 1.683 57.602 56.048 -0.216 0.000 1.319 135 H CB -0.497 29.014 29.762 -0.418 0.000 1.379 135 H HN 0.394 nan 8.280 nan 0.000 0.501 136 F N 0.393 120.203 119.950 -0.233 0.000 2.259 136 F HA 0.125 4.641 4.527 -0.018 0.000 0.298 136 F C 2.760 178.466 175.800 -0.156 0.000 1.088 136 F CA 0.851 58.695 58.000 -0.260 0.000 1.358 136 F CB -0.944 38.002 39.000 -0.090 0.000 1.040 136 F HN 0.372 nan 8.300 nan 0.000 0.505 137 A N 0.504 123.373 122.820 0.082 0.000 1.917 137 A HA -0.136 4.174 4.320 -0.017 0.000 0.219 137 A C 2.613 180.219 177.584 0.037 0.000 1.182 137 A CA 2.010 54.082 52.037 0.059 0.000 0.633 137 A CB -1.581 17.455 19.000 0.060 0.000 0.819 137 A HN 0.400 nan 8.150 nan 0.000 0.448 138 G N -0.745 108.048 108.800 -0.012 0.000 2.421 138 G HA2 -0.108 3.842 3.960 -0.017 0.000 0.216 138 G HA3 -0.108 3.842 3.960 -0.017 0.000 0.216 138 G C 1.531 176.433 174.900 0.004 0.000 1.171 138 G CA 1.225 46.327 45.100 0.003 0.000 0.775 138 G HN 0.327 nan 8.290 nan 0.000 0.543 139 V N 1.004 120.848 119.914 -0.117 0.000 2.295 139 V HA -0.132 3.978 4.120 -0.017 0.000 0.246 139 V C 2.921 179.032 176.094 0.027 0.000 1.049 139 V CA 1.555 63.815 62.300 -0.067 0.000 1.024 139 V CB -0.412 31.322 31.823 -0.148 0.000 0.648 139 V HN 0.339 nan 8.190 nan 0.000 0.447 140 L N -0.602 120.638 121.223 0.029 0.000 2.072 140 L HA -0.132 4.197 4.340 -0.017 0.000 0.205 140 L C 2.629 179.547 176.870 0.080 0.000 1.079 140 L CA 1.791 56.650 54.840 0.030 0.000 0.752 140 L CB -1.219 40.838 42.059 -0.003 0.000 0.906 140 L HN 0.355 nan 8.230 nan 0.000 0.436 141 T N -0.134 114.480 114.554 0.101 0.000 2.699 141 T HA -0.225 4.115 4.350 -0.017 0.000 0.268 141 T C 1.873 176.645 174.700 0.121 0.000 1.036 141 T CA 1.836 64.013 62.100 0.128 0.000 1.147 141 T CB -0.348 68.614 68.868 0.156 0.000 0.862 141 T HN 0.308 nan 8.240 nan 0.000 0.446 142 V N 0.894 120.897 119.914 0.148 0.000 2.649 142 V HA -0.031 4.079 4.120 -0.017 0.000 0.248 142 V C 2.311 178.480 176.094 0.125 0.000 1.054 142 V CA 1.046 63.429 62.300 0.138 0.000 1.073 142 V CB -0.544 31.432 31.823 0.255 0.000 0.699 142 V HN 0.349 nan 8.190 nan 0.000 0.463 143 V N 0.465 120.465 119.914 0.143 0.000 2.287 143 V HA -0.235 3.875 4.120 -0.017 0.000 0.248 143 V C 2.587 178.759 176.094 0.131 0.000 1.053 143 V CA 2.429 64.829 62.300 0.167 0.000 1.027 143 V CB -0.887 31.027 31.823 0.151 0.000 0.646 143 V HN 0.613 nan 8.190 nan 0.000 0.447 144 L N 0.214 121.504 121.223 0.110 0.000 1.990 144 L HA -0.238 4.092 4.340 -0.017 0.000 0.213 144 L C 2.433 179.344 176.870 0.067 0.000 1.072 144 L CA 2.103 57.008 54.840 0.107 0.000 0.755 144 L CB -0.747 41.395 42.059 0.139 0.000 0.889 144 L HN 0.242 nan 8.230 nan 0.000 0.432 145 K N -0.790 119.633 120.400 0.038 0.000 2.009 145 K HA -0.194 4.116 4.320 -0.017 0.000 0.210 145 K C 2.059 178.669 176.600 0.017 0.000 1.049 145 K CA 2.041 58.322 56.287 -0.011 0.000 0.929 145 K CB -0.464 31.981 32.500 -0.091 0.000 0.714 145 K HN 0.334 nan 8.250 nan 0.000 0.440 146 L N 0.962 122.221 121.223 0.059 0.000 2.012 146 L HA -0.223 4.107 4.340 -0.017 0.000 0.210 146 L C 2.393 179.306 176.870 0.072 0.000 1.073 146 L CA 1.126 56.028 54.840 0.104 0.000 0.748 146 L CB -0.609 41.542 42.059 0.154 0.000 0.891 146 L HN 0.193 nan 8.230 nan 0.000 0.431 147 L N -0.651 120.618 121.223 0.076 0.000 2.021 147 L HA -0.279 4.051 4.340 -0.017 0.000 0.215 147 L C 2.934 179.814 176.870 0.016 0.000 1.074 147 L CA 1.353 56.226 54.840 0.055 0.000 0.760 147 L CB -0.599 41.503 42.059 0.073 0.000 0.889 147 L HN 0.404 nan 8.230 nan 0.000 0.433 148 Q N -0.401 119.403 119.800 0.008 0.000 2.119 148 Q HA -0.104 4.225 4.340 -0.017 0.000 0.201 148 Q C 2.278 178.249 176.000 -0.047 0.000 0.972 148 Q CA 1.423 57.214 55.803 -0.020 0.000 0.847 148 Q CB -0.130 28.594 28.738 -0.022 0.000 0.903 148 Q HN 0.583 nan 8.270 nan 0.000 0.433 149 I N -0.286 120.253 120.570 -0.051 0.000 2.233 149 I HA -0.201 3.959 4.170 -0.017 0.000 0.243 149 I C 2.118 178.147 176.117 -0.147 0.000 1.093 149 I CA 0.853 62.087 61.300 -0.109 0.000 1.380 149 I CB -0.045 37.884 38.000 -0.118 0.000 1.067 149 I HN -0.066 nan 8.210 nan 0.000 0.413 150 V N -0.621 119.230 119.914 -0.105 0.000 2.992 150 V HA 0.059 4.169 4.120 -0.017 0.000 0.250 150 V C 0.782 176.830 176.094 -0.078 0.000 1.090 150 V CA 0.187 62.419 62.300 -0.112 0.000 1.101 150 V CB -0.615 31.170 31.823 -0.062 0.000 0.743 150 V HN 0.404 nan 8.190 nan 0.000 0.468 151 R N 0.110 120.581 120.500 -0.048 0.000 3.022 151 R HA -0.144 4.186 4.340 -0.017 0.000 0.248 151 R C -2.321 173.961 176.300 -0.030 0.000 0.874 151 R CA 0.232 56.310 56.100 -0.036 0.000 0.626 151 R CB -1.656 28.614 30.300 -0.050 0.000 1.255 151 R HN 0.455 nan 8.270 nan 0.000 0.496 152 P HA 0.087 nan 4.420 nan 0.000 0.278 152 P C -0.048 177.250 177.300 -0.003 0.000 1.266 152 P CA -0.369 62.731 63.100 -0.000 0.000 0.807 152 P CB 0.754 32.469 31.700 0.025 0.000 1.094 153 D N 0.034 120.436 120.400 0.004 0.000 2.137 153 D HA 0.005 4.635 4.640 -0.017 0.000 0.202 153 D C 0.588 176.872 176.300 -0.026 0.000 0.970 153 D CA 1.277 55.273 54.000 -0.005 0.000 0.837 153 D CB 0.448 41.252 40.800 0.006 0.000 0.981 153 D HN 0.348 nan 8.370 nan 0.000 0.475 154 R N 0.001 120.486 120.500 -0.025 0.000 2.750 154 R HA 0.581 4.911 4.340 -0.017 0.000 0.281 154 R C -1.120 175.086 176.300 -0.156 0.000 0.972 154 R CA -0.581 55.431 56.100 -0.148 0.000 0.912 154 R CB 3.321 33.489 30.300 -0.220 0.000 1.187 154 R HN -0.167 nan 8.270 nan 0.000 0.464 155 V N 3.431 123.166 119.914 -0.299 0.000 2.735 155 V HA 0.618 4.728 4.120 -0.017 0.000 0.310 155 V C -1.647 174.155 176.094 -0.487 0.000 1.061 155 V CA -0.666 61.500 62.300 -0.222 0.000 0.913 155 V CB 1.646 33.443 31.823 -0.045 0.000 1.005 155 V HN 0.575 nan 8.190 nan 0.000 0.428 156 F N 6.341 126.091 119.950 -0.335 0.000 2.467 156 F HA 0.765 5.282 4.527 -0.017 0.000 0.336 156 F C -0.505 174.908 175.800 -0.645 0.000 1.123 156 F CA -0.555 57.260 58.000 -0.308 0.000 0.964 156 F CB 1.698 40.597 39.000 -0.169 0.000 1.136 156 F HN 0.320 nan 8.300 nan 0.000 0.447 157 F N 0.427 120.477 119.950 0.167 0.000 2.599 157 F HA 0.682 5.198 4.527 -0.018 0.000 0.311 157 F C 0.505 176.370 175.800 0.109 0.000 1.076 157 F CA -1.415 56.655 58.000 0.116 0.000 0.937 157 F CB 1.830 40.869 39.000 0.064 0.000 1.282 157 F HN 0.536 nan 8.300 nan 0.000 0.460 158 G N 0.553 109.523 108.800 0.283 0.000 2.444 158 G HA2 0.312 4.262 3.960 -0.017 0.000 0.268 158 G HA3 0.312 4.262 3.960 -0.017 0.000 0.268 158 G C 0.239 175.261 174.900 0.204 0.000 1.203 158 G CA -0.363 44.851 45.100 0.190 0.000 0.835 158 G HN 0.832 nan 8.290 nan 0.000 0.543 159 E N 0.680 120.998 120.200 0.197 0.000 2.347 159 E HA -0.097 4.243 4.350 -0.017 0.000 0.196 159 E C 2.102 178.846 176.600 0.240 0.000 1.008 159 E CA 0.495 57.054 56.400 0.265 0.000 0.852 159 E CB 0.189 30.041 29.700 0.253 0.000 0.783 159 E HN 0.660 nan 8.360 nan 0.000 0.505 160 K N 1.530 122.029 120.400 0.165 0.000 2.077 160 K HA -0.183 4.127 4.320 -0.017 0.000 0.213 160 K C 0.362 177.061 176.600 0.164 0.000 1.051 160 K CA 1.605 57.972 56.287 0.134 0.000 0.929 160 K CB 0.116 32.677 32.500 0.102 0.000 0.715 160 K HN -0.061 nan 8.250 nan 0.000 0.451 161 D N 0.278 120.785 120.400 0.179 0.000 2.638 161 D HA -0.000 4.630 4.640 -0.017 0.000 0.245 161 D C -0.074 176.337 176.300 0.185 0.000 1.176 161 D CA -0.164 53.950 54.000 0.190 0.000 0.996 161 D CB 0.324 41.232 40.800 0.179 0.000 1.012 161 D HN 0.257 nan 8.370 nan 0.000 0.515 162 Y N 1.821 122.168 120.300 0.078 0.000 2.181 162 Y HA -0.264 4.277 4.550 -0.016 0.000 0.288 162 Y C 2.494 178.393 175.900 -0.003 0.000 1.146 162 Y CA 1.863 59.987 58.100 0.040 0.000 1.164 162 Y CB 0.269 38.752 38.460 0.038 0.000 0.982 162 Y HN 0.220 nan 8.280 nan 0.000 0.515 163 Q N -0.208 119.626 119.800 0.055 0.000 2.084 163 Q HA -0.276 4.054 4.340 -0.017 0.000 0.202 163 Q C 2.374 178.190 176.000 -0.307 0.000 0.978 163 Q CA 1.765 57.489 55.803 -0.132 0.000 0.844 163 Q CB -0.252 28.466 28.738 -0.034 0.000 0.898 163 Q HN 0.631 nan 8.270 nan 0.000 0.426 164 Q N 0.018 119.765 119.800 -0.088 0.000 2.029 164 Q HA -0.234 4.096 4.340 -0.017 0.000 0.209 164 Q C 2.208 178.034 176.000 -0.290 0.000 0.999 164 Q CA 1.895 57.651 55.803 -0.079 0.000 0.857 164 Q CB -0.234 28.567 28.738 0.104 0.000 0.926 164 Q HN 0.477 nan 8.270 nan 0.000 0.415 165 L N -0.068 120.981 121.223 -0.290 0.000 2.131 165 L HA -0.135 4.195 4.340 -0.017 0.000 0.210 165 L C 2.024 178.671 176.870 -0.372 0.000 1.092 165 L CA 1.274 55.914 54.840 -0.334 0.000 0.759 165 L CB -0.226 41.695 42.059 -0.231 0.000 0.903 165 L HN 0.070 nan 8.230 nan 0.000 0.435 166 V N -0.547 119.095 119.914 -0.454 0.000 2.453 166 V HA -0.238 3.872 4.120 -0.017 0.000 0.247 166 V C 2.455 178.360 176.094 -0.314 0.000 1.048 166 V CA 1.761 63.827 62.300 -0.390 0.000 1.049 166 V CB -0.509 31.074 31.823 -0.400 0.000 0.672 166 V HN 0.424 nan 8.190 nan 0.000 0.457 167 L N -0.629 120.381 121.223 -0.356 0.000 2.072 167 L HA -0.114 4.216 4.340 -0.017 0.000 0.205 167 L C 2.480 179.183 176.870 -0.279 0.000 1.079 167 L CA 1.102 55.741 54.840 -0.334 0.000 0.752 167 L CB -0.500 41.299 42.059 -0.433 0.000 0.906 167 L HN 0.220 nan 8.230 nan 0.000 0.436 168 I N 0.103 120.497 120.570 -0.294 0.000 2.151 168 I HA -0.326 3.834 4.170 -0.017 0.000 0.243 168 I C 2.663 178.670 176.117 -0.182 0.000 1.080 168 I CA 1.673 62.821 61.300 -0.254 0.000 1.339 168 I CB -1.200 36.576 38.000 -0.374 0.000 1.039 168 I HN 0.344 nan 8.210 nan 0.000 0.409 169 R N 0.417 120.807 120.500 -0.183 0.000 2.139 169 R HA -0.207 4.123 4.340 -0.017 0.000 0.243 169 R C 2.222 178.431 176.300 -0.151 0.000 1.145 169 R CA 1.325 57.339 56.100 -0.143 0.000 0.976 169 R CB -0.270 29.944 30.300 -0.144 0.000 0.866 169 R HN 0.613 nan 8.270 nan 0.000 0.449 170 Q N 0.279 119.965 119.800 -0.191 0.000 2.062 170 Q HA -0.088 4.242 4.340 -0.017 0.000 0.196 170 Q C 2.219 178.062 176.000 -0.262 0.000 0.967 170 Q CA 0.663 56.345 55.803 -0.202 0.000 0.832 170 Q CB -0.193 28.418 28.738 -0.211 0.000 0.899 170 Q HN 0.164 nan 8.270 nan 0.000 0.442 171 L N 0.735 121.778 121.223 -0.301 0.000 2.034 171 L HA -0.248 4.082 4.340 -0.017 0.000 0.217 171 L C 2.129 178.852 176.870 -0.245 0.000 1.077 171 L CA 1.620 56.230 54.840 -0.384 0.000 0.769 171 L CB -0.422 41.496 42.059 -0.234 0.000 0.890 171 L HN 0.010 nan 8.230 nan 0.000 0.435 172 V N -0.795 119.042 119.914 -0.128 0.000 2.488 172 V HA -0.148 3.962 4.120 -0.017 0.000 0.246 172 V C 2.582 178.655 176.094 -0.035 0.000 1.046 172 V CA 1.391 63.665 62.300 -0.043 0.000 1.053 172 V CB -0.685 31.120 31.823 -0.030 0.000 0.679 172 V HN 0.611 nan 8.190 nan 0.000 0.458 173 A N -0.241 122.535 122.820 -0.073 0.000 1.898 173 A HA -0.155 4.155 4.320 -0.017 0.000 0.214 173 A C 1.942 179.507 177.584 -0.032 0.000 1.183 173 A CA 1.601 53.609 52.037 -0.049 0.000 0.622 173 A CB -0.465 18.497 19.000 -0.064 0.000 0.824 173 A HN 0.499 nan 8.150 nan 0.000 0.444 174 D N -0.920 119.419 120.400 -0.101 0.000 2.224 174 D HA -0.042 4.588 4.640 -0.017 0.000 0.205 174 D C 0.886 177.297 176.300 0.186 0.000 0.965 174 D CA 0.893 54.855 54.000 -0.063 0.000 0.852 174 D CB -0.185 40.464 40.800 -0.252 0.000 0.947 174 D HN 0.410 nan 8.370 nan 0.000 0.494 175 F N 0.066 120.003 119.950 -0.022 0.000 2.695 175 F HA 0.156 4.676 4.527 -0.011 0.000 0.303 175 F C 0.318 176.108 175.800 -0.017 0.000 1.091 175 F CA -0.578 57.411 58.000 -0.018 0.000 1.300 175 F CB -0.885 38.105 39.000 -0.016 0.000 1.071 175 F HN -0.140 nan 8.300 nan 0.000 0.578 176 N N 0.150 118.944 118.700 0.156 0.000 2.776 176 N HA -0.204 4.526 4.740 -0.017 0.000 0.249 176 N C -0.503 175.046 175.510 0.065 0.000 1.111 176 N CA 0.087 53.184 53.050 0.079 0.000 0.711 176 N CB -1.728 36.796 38.487 0.061 0.000 1.065 176 N HN 0.142 nan 8.380 nan 0.000 0.556 177 L N 0.041 121.312 121.223 0.080 0.000 2.461 177 L HA 0.061 4.391 4.340 -0.017 0.000 0.272 177 L C 1.356 178.241 176.870 0.025 0.000 1.197 177 L CA 0.205 55.080 54.840 0.058 0.000 0.836 177 L CB 0.311 42.414 42.059 0.073 0.000 1.105 177 L HN 0.164 nan 8.230 nan 0.000 0.477 178 D N 1.168 121.578 120.400 0.016 0.000 2.323 178 D HA 0.069 4.699 4.640 -0.017 0.000 0.239 178 D C -0.392 175.904 176.300 -0.006 0.000 1.129 178 D CA 0.343 54.345 54.000 0.002 0.000 0.865 178 D CB 0.382 41.180 40.800 -0.003 0.000 0.913 178 D HN 0.127 nan 8.370 nan 0.000 0.517 179 V N 0.075 119.985 119.914 -0.006 0.000 2.823 179 V HA 0.676 4.786 4.120 -0.017 0.000 0.312 179 V C -1.125 174.947 176.094 -0.036 0.000 1.072 179 V CA -0.894 61.395 62.300 -0.019 0.000 0.937 179 V CB 1.974 33.794 31.823 -0.006 0.000 1.013 179 V HN 0.036 nan 8.190 nan 0.000 0.430 180 A N 5.645 128.427 122.820 -0.064 0.000 2.289 180 A HA 0.697 5.007 4.320 -0.017 0.000 0.298 180 A C -0.481 177.019 177.584 -0.139 0.000 1.208 180 A CA -0.371 51.613 52.037 -0.087 0.000 0.845 180 A CB 0.815 19.761 19.000 -0.091 0.000 1.125 180 A HN 1.028 nan 8.150 nan 0.000 0.517 181 V N 3.836 123.688 119.914 -0.103 0.000 2.432 181 V HA 0.303 4.413 4.120 -0.017 0.000 0.271 181 V C -0.004 176.003 176.094 -0.145 0.000 1.046 181 V CA -0.258 61.989 62.300 -0.089 0.000 0.945 181 V CB 1.056 32.870 31.823 -0.014 0.000 0.992 181 V HN 0.582 nan 8.190 nan 0.000 0.471 182 V N 4.142 123.892 119.914 -0.273 0.000 2.448 182 V HA 0.683 4.793 4.120 -0.017 0.000 0.295 182 V C 0.665 176.747 176.094 -0.020 0.000 1.025 182 V CA -0.387 61.775 62.300 -0.230 0.000 0.859 182 V CB 1.840 33.357 31.823 -0.510 0.000 0.988 182 V HN 0.948 nan 8.190 nan 0.000 0.431 183 G N 3.546 112.384 108.800 0.063 0.000 2.322 183 G HA2 0.557 4.507 3.960 -0.017 0.000 0.309 183 G HA3 0.557 4.507 3.960 -0.017 0.000 0.309 183 G C -0.880 174.116 174.900 0.160 0.000 1.121 183 G CA -0.333 44.848 45.100 0.135 0.000 0.886 183 G HN 0.529 nan 8.290 nan 0.000 0.447 184 V N 5.003 125.030 119.914 0.187 0.000 2.370 184 V HA 0.272 4.382 4.120 -0.017 0.000 0.283 184 V C -1.958 174.215 176.094 0.132 0.000 1.023 184 V CA -1.692 60.709 62.300 0.168 0.000 0.857 184 V CB 1.919 33.854 31.823 0.186 0.000 0.985 184 V HN 0.594 nan 8.190 nan 0.000 0.443 185 P HA -0.003 nan 4.420 nan 0.000 0.258 185 P C 0.235 177.581 177.300 0.076 0.000 1.172 185 P CA 0.294 63.446 63.100 0.086 0.000 0.762 185 P CB -0.114 31.627 31.700 0.068 0.000 0.764 186 T N 2.991 117.590 114.554 0.075 0.000 2.765 186 T HA 0.015 4.355 4.350 -0.017 0.000 0.275 186 T C 0.596 175.324 174.700 0.047 0.000 1.007 186 T CA -0.010 62.128 62.100 0.062 0.000 1.175 186 T CB -0.234 68.668 68.868 0.056 0.000 0.993 186 T HN 0.068 nan 8.240 nan 0.000 0.510 187 V N 5.897 125.839 119.914 0.047 0.000 2.465 187 V HA 0.404 4.514 4.120 -0.017 0.000 0.279 187 V C 0.644 176.750 176.094 0.020 0.000 1.045 187 V CA -0.458 61.865 62.300 0.039 0.000 0.938 187 V CB 1.055 32.912 31.823 0.056 0.000 0.986 187 V HN 0.749 nan 8.190 nan 0.000 0.467 188 R N 2.738 123.244 120.500 0.010 0.000 2.807 188 R HA 0.497 4.827 4.340 -0.017 0.000 0.276 188 R C -0.528 175.764 176.300 -0.013 0.000 0.979 188 R CA -0.965 55.133 56.100 -0.004 0.000 0.928 188 R CB 1.976 32.279 30.300 0.004 0.000 1.191 188 R HN 0.652 nan 8.270 nan 0.000 0.471 189 E N 0.688 120.872 120.200 -0.025 0.000 2.451 189 E HA -0.038 4.302 4.350 -0.017 0.000 0.256 189 E C 0.919 177.512 176.600 -0.012 0.000 1.294 189 E CA 0.240 56.625 56.400 -0.024 0.000 1.005 189 E CB 0.349 30.029 29.700 -0.032 0.000 0.990 189 E HN 0.747 nan 8.360 nan 0.000 0.505 190 A N 1.075 123.889 122.820 -0.011 0.000 2.015 190 A HA -0.183 4.127 4.320 -0.017 0.000 0.219 190 A C 1.377 178.957 177.584 -0.006 0.000 1.163 190 A CA 1.822 53.855 52.037 -0.006 0.000 0.646 190 A CB -0.468 18.529 19.000 -0.006 0.000 0.806 190 A HN 0.582 nan 8.150 nan 0.000 0.448 191 D N -2.545 117.850 120.400 -0.009 0.000 2.349 191 D HA 0.281 4.911 4.640 -0.017 0.000 0.224 191 D C 1.172 177.468 176.300 -0.006 0.000 1.029 191 D CA 0.993 54.988 54.000 -0.008 0.000 0.879 191 D CB -0.368 40.426 40.800 -0.009 0.000 0.906 191 D HN 0.721 nan 8.370 nan 0.000 0.528 192 G N -0.213 108.584 108.800 -0.005 0.000 2.179 192 G HA2 -0.245 3.705 3.960 -0.017 0.000 0.220 192 G HA3 -0.245 3.705 3.960 -0.017 0.000 0.220 192 G C -0.030 174.867 174.900 -0.005 0.000 0.990 192 G CA -0.056 45.043 45.100 -0.001 0.000 0.646 192 G HN 0.446 nan 8.290 nan 0.000 0.517 193 L N 2.134 123.349 121.223 -0.012 0.000 2.540 193 L HA 0.617 4.947 4.340 -0.017 0.000 0.276 193 L C 1.010 177.866 176.870 -0.023 0.000 1.212 193 L CA 0.398 55.227 54.840 -0.019 0.000 0.893 193 L CB 0.329 42.372 42.059 -0.027 0.000 1.138 193 L HN 0.944 nan 8.230 nan 0.000 0.491 194 A N 7.264 130.073 122.820 -0.017 0.000 2.454 194 A HA 0.348 4.658 4.320 -0.017 0.000 0.260 194 A C 0.347 177.905 177.584 -0.044 0.000 1.106 194 A CA -0.473 51.556 52.037 -0.015 0.000 0.780 194 A CB -0.251 18.753 19.000 0.006 0.000 1.044 194 A HN 0.824 nan 8.150 nan 0.000 0.498 195 M N 2.257 121.815 119.600 -0.070 0.000 2.245 195 M HA 0.327 4.797 4.480 -0.017 0.000 0.344 195 M C 0.511 176.712 176.300 -0.164 0.000 1.170 195 M CA 0.697 55.886 55.300 -0.185 0.000 1.135 195 M CB 0.505 32.932 32.600 -0.287 0.000 1.574 195 M HN 0.814 nan 8.290 nan 0.000 0.452 196 S N 0.468 116.026 115.700 -0.237 0.000 2.578 196 S HA 0.226 4.686 4.470 -0.017 0.000 0.285 196 S C 0.573 175.122 174.600 -0.085 0.000 1.126 196 S CA -0.264 57.916 58.200 -0.032 0.000 0.878 196 S CB 1.092 64.284 63.200 -0.014 0.000 1.091 196 S HN 0.829 nan 8.310 nan 0.000 0.450 197 S N 3.586 119.329 115.700 0.072 0.000 2.419 197 S HA -0.118 4.342 4.470 -0.017 0.000 0.235 197 S C 1.586 176.032 174.600 -0.257 0.000 1.019 197 S CA 0.924 59.110 58.200 -0.024 0.000 0.982 197 S CB -0.513 62.725 63.200 0.064 0.000 0.789 197 S HN 0.774 nan 8.310 nan 0.000 0.490 198 R N 1.526 121.903 120.500 -0.204 0.000 2.189 198 R HA 0.102 4.432 4.340 -0.017 0.000 0.223 198 R C 1.477 177.608 176.300 -0.283 0.000 1.092 198 R CA 1.027 56.952 56.100 -0.292 0.000 0.989 198 R CB -0.465 29.784 30.300 -0.084 0.000 0.876 198 R HN 0.412 nan 8.270 nan 0.000 0.457 199 N N 0.876 119.457 118.700 -0.198 0.000 2.430 199 N HA -0.169 4.561 4.740 -0.017 0.000 0.186 199 N C 2.021 177.448 175.510 -0.138 0.000 1.032 199 N CA 1.494 54.462 53.050 -0.136 0.000 0.893 199 N CB -0.377 38.038 38.487 -0.118 0.000 0.957 199 N HN 0.345 nan 8.380 nan 0.000 0.442 200 R N 0.185 120.527 120.500 -0.262 0.000 2.148 200 R HA -0.051 4.279 4.340 -0.017 0.000 0.227 200 R C 1.592 177.927 176.300 0.058 0.000 1.103 200 R CA 1.062 57.072 56.100 -0.148 0.000 0.983 200 R CB -1.550 28.633 30.300 -0.195 0.000 0.874 200 R HN 0.296 nan 8.270 nan 0.000 0.451 201 Y N 0.304 120.602 120.300 -0.003 0.000 2.475 201 Y HA 0.288 4.828 4.550 -0.017 0.000 0.289 201 Y C 0.985 176.881 175.900 -0.007 0.000 1.121 201 Y CA -0.913 57.184 58.100 -0.004 0.000 1.257 201 Y CB -0.754 37.704 38.460 -0.004 0.000 1.026 201 Y HN 0.072 nan 8.280 nan 0.000 0.555 202 L N 2.487 123.785 121.223 0.125 0.000 2.462 202 L HA 0.063 4.393 4.340 -0.017 0.000 0.272 202 L C 0.473 177.372 176.870 0.049 0.000 1.166 202 L CA -0.515 54.364 54.840 0.066 0.000 0.880 202 L CB -0.046 42.031 42.059 0.030 0.000 1.142 202 L HN 0.196 nan 8.230 nan 0.000 0.473 203 D N 3.754 124.176 120.400 0.037 0.000 2.335 203 D HA 0.018 4.648 4.640 -0.017 0.000 0.236 203 D C -1.891 174.418 176.300 0.016 0.000 1.297 203 D CA -1.179 52.836 54.000 0.024 0.000 0.906 203 D CB 0.036 40.845 40.800 0.015 0.000 1.164 203 D HN 0.223 nan 8.370 nan 0.000 0.469 204 P HA -0.113 nan 4.420 nan 0.000 0.218 204 P C 1.154 178.456 177.300 0.003 0.000 1.149 204 P CA 2.120 65.224 63.100 0.006 0.000 0.817 204 P CB -0.117 31.586 31.700 0.005 0.000 0.785 205 A N -0.257 122.565 122.820 0.003 0.000 1.873 205 A HA -0.247 4.063 4.320 -0.017 0.000 0.215 205 A C 2.273 179.857 177.584 0.001 0.000 1.186 205 A CA 1.586 53.624 52.037 0.001 0.000 0.616 205 A CB -1.302 17.699 19.000 0.001 0.000 0.823 205 A HN 0.170 nan 8.150 nan 0.000 0.442 206 Q N -1.244 118.558 119.800 0.003 0.000 2.079 206 Q HA -0.190 4.140 4.340 -0.017 0.000 0.200 206 Q C 2.358 178.358 176.000 0.001 0.000 0.974 206 Q CA 1.565 57.370 55.803 0.003 0.000 0.840 206 Q CB -0.180 28.564 28.738 0.010 0.000 0.898 206 Q HN 0.554 nan 8.270 nan 0.000 0.430 207 R N 1.195 121.696 120.500 0.002 0.000 2.091 207 R HA -0.152 4.178 4.340 -0.017 0.000 0.238 207 R C 1.932 178.228 176.300 -0.006 0.000 1.136 207 R CA 1.832 57.930 56.100 -0.003 0.000 0.959 207 R CB -0.858 29.440 30.300 -0.003 0.000 0.856 207 R HN 0.248 nan 8.270 nan 0.000 0.437 208 A N 0.312 123.129 122.820 -0.004 0.000 1.865 208 A HA -0.085 4.225 4.320 -0.017 0.000 0.217 208 A C 2.437 180.017 177.584 -0.006 0.000 1.191 208 A CA 2.181 54.214 52.037 -0.005 0.000 0.623 208 A CB -1.309 17.689 19.000 -0.004 0.000 0.826 208 A HN 0.523 nan 8.150 nan 0.000 0.444 209 A N -0.361 122.456 122.820 -0.006 0.000 1.972 209 A HA 0.197 4.507 4.320 -0.017 0.000 0.219 209 A C 2.450 180.028 177.584 -0.010 0.000 1.169 209 A CA 1.904 53.937 52.037 -0.007 0.000 0.635 209 A CB -1.024 17.972 19.000 -0.007 0.000 0.810 209 A HN 1.233 nan 8.150 nan 0.000 0.446 210 A N -0.457 122.357 122.820 -0.010 0.000 2.042 210 A HA -0.134 4.176 4.320 -0.017 0.000 0.222 210 A C 2.250 179.826 177.584 -0.014 0.000 1.167 210 A CA 1.862 53.891 52.037 -0.013 0.000 0.649 210 A CB -1.071 17.921 19.000 -0.014 0.000 0.809 210 A HN 0.968 nan 8.150 nan 0.000 0.457 211 V N -0.512 119.395 119.914 -0.011 0.000 2.759 211 V HA -0.079 4.031 4.120 -0.017 0.000 0.256 211 V C 2.554 178.643 176.094 -0.008 0.000 1.080 211 V CA 1.944 64.239 62.300 -0.010 0.000 1.101 211 V CB -0.714 31.104 31.823 -0.008 0.000 0.698 211 V HN 0.623 nan 8.190 nan 0.000 0.477 212 A N -0.297 122.518 122.820 -0.009 0.000 2.019 212 A HA -0.133 4.177 4.320 -0.017 0.000 0.219 212 A C 2.028 179.608 177.584 -0.007 0.000 1.164 212 A CA 1.959 53.992 52.037 -0.007 0.000 0.644 212 A CB -0.495 18.500 19.000 -0.009 0.000 0.805 212 A HN 0.543 nan 8.150 nan 0.000 0.449 213 L N 0.450 121.666 121.223 -0.011 0.000 1.976 213 L HA -0.185 4.145 4.340 -0.017 0.000 0.209 213 L C 3.097 179.964 176.870 -0.004 0.000 1.071 213 L CA 2.406 57.239 54.840 -0.012 0.000 0.746 213 L CB -0.608 41.440 42.059 -0.018 0.000 0.890 213 L HN 0.554 nan 8.230 nan 0.000 0.432 214 S N -0.804 114.895 115.700 -0.002 0.000 2.368 214 S HA -0.150 4.310 4.470 -0.017 0.000 0.224 214 S C 2.170 176.776 174.600 0.010 0.000 1.029 214 S CA 0.751 58.953 58.200 0.004 0.000 0.988 214 S CB -0.910 62.292 63.200 0.004 0.000 0.838 214 S HN 0.338 nan 8.310 nan 0.000 0.462 215 A N 2.442 125.266 122.820 0.006 0.000 1.892 215 A HA 0.112 4.422 4.320 -0.017 0.000 0.218 215 A C 2.544 180.137 177.584 0.015 0.000 1.188 215 A CA 2.124 54.166 52.037 0.009 0.000 0.631 215 A CB -1.539 17.462 19.000 0.002 0.000 0.822 215 A HN 0.916 nan 8.150 nan 0.000 0.447 216 A N -0.830 121.996 122.820 0.010 0.000 2.015 216 A HA 0.080 4.390 4.320 -0.017 0.000 0.219 216 A C 2.147 179.741 177.584 0.017 0.000 1.163 216 A CA 1.332 53.376 52.037 0.012 0.000 0.646 216 A CB -0.432 18.572 19.000 0.007 0.000 0.806 216 A HN 0.481 nan 8.150 nan 0.000 0.448 217 L N -0.391 120.841 121.223 0.015 0.000 2.095 217 L HA -0.110 4.220 4.340 -0.017 0.000 0.204 217 L C 3.050 179.934 176.870 0.023 0.000 1.080 217 L CA 1.756 56.602 54.840 0.010 0.000 0.759 217 L CB -0.728 41.332 42.059 0.001 0.000 0.914 217 L HN 0.647 nan 8.230 nan 0.000 0.439 218 T N -2.675 111.907 114.554 0.047 0.000 2.857 218 T HA -0.055 4.285 4.350 -0.017 0.000 0.266 218 T C 1.980 176.786 174.700 0.177 0.000 1.048 218 T CA 0.806 62.972 62.100 0.109 0.000 1.139 218 T CB -0.294 68.643 68.868 0.115 0.000 0.874 218 T HN 0.248 nan 8.240 nan 0.000 0.455 219 A N 2.187 125.068 122.820 0.102 0.000 1.917 219 A HA 0.170 4.480 4.320 -0.017 0.000 0.219 219 A C 2.856 180.490 177.584 0.084 0.000 1.182 219 A CA 2.301 54.391 52.037 0.088 0.000 0.633 219 A CB -1.522 17.504 19.000 0.043 0.000 0.819 219 A HN 0.823 nan 8.150 nan 0.000 0.448 220 A N -0.396 122.453 122.820 0.048 0.000 1.902 220 A HA 0.159 4.469 4.320 -0.017 0.000 0.217 220 A C 2.491 180.076 177.584 0.001 0.000 1.181 220 A CA 2.150 54.200 52.037 0.021 0.000 0.623 220 A CB -0.954 18.050 19.000 0.007 0.000 0.818 220 A HN 1.113 nan 8.150 nan 0.000 0.443 221 A N -1.107 121.701 122.820 -0.019 0.000 1.968 221 A HA -0.072 4.238 4.320 -0.017 0.000 0.217 221 A C 1.908 179.371 177.584 -0.202 0.000 1.169 221 A CA 1.740 53.703 52.037 -0.124 0.000 0.638 221 A CB -0.691 18.200 19.000 -0.182 0.000 0.812 221 A HN 0.681 nan 8.150 nan 0.000 0.446 222 H N -0.957 118.109 119.070 -0.007 0.000 2.465 222 H HA 0.314 4.861 4.556 -0.017 0.000 0.289 222 H C 2.285 177.611 175.328 -0.004 0.000 1.022 222 H CA 0.855 56.900 56.048 -0.005 0.000 1.340 222 H CB -0.007 29.752 29.762 -0.004 0.000 1.437 222 H HN 0.487 nan 8.280 nan 0.000 0.539 223 A N 0.982 123.856 122.820 0.090 0.000 2.070 223 A HA -0.056 4.254 4.320 -0.017 0.000 0.220 223 A C 2.372 179.970 177.584 0.022 0.000 1.159 223 A CA 1.208 53.274 52.037 0.048 0.000 0.656 223 A CB -0.797 18.224 19.000 0.034 0.000 0.800 223 A HN 0.460 nan 8.150 nan 0.000 0.453 224 A N -0.042 122.779 122.820 0.002 0.000 2.067 224 A HA -0.040 4.270 4.320 -0.017 0.000 0.219 224 A C 2.268 179.845 177.584 -0.012 0.000 1.158 224 A CA 2.008 54.037 52.037 -0.015 0.000 0.661 224 A CB -1.282 17.696 19.000 -0.038 0.000 0.801 224 A HN 0.783 nan 8.150 nan 0.000 0.452 225 T N -2.573 111.978 114.554 -0.006 0.000 2.946 225 T HA 0.077 4.417 4.350 -0.017 0.000 0.271 225 T C 1.426 176.127 174.700 0.002 0.000 1.104 225 T CA 1.293 63.392 62.100 -0.002 0.000 1.114 225 T CB -0.357 68.516 68.868 0.008 0.000 0.867 225 T HN 0.570 nan 8.240 nan 0.000 0.513 226 A N 0.729 123.552 122.820 0.005 0.000 2.307 226 A HA 0.652 4.962 4.320 -0.017 0.000 0.218 226 A C 1.319 178.904 177.584 0.002 0.000 1.228 226 A CA 0.236 52.276 52.037 0.005 0.000 0.857 226 A CB -0.931 18.073 19.000 0.008 0.000 0.897 226 A HN 1.375 nan 8.150 nan 0.000 0.495 227 G N -2.412 106.387 108.800 -0.002 0.000 2.655 227 G HA2 0.255 4.205 3.960 -0.017 0.000 0.680 227 G HA3 0.255 4.205 3.960 -0.017 0.000 0.680 227 G C 0.787 175.685 174.900 -0.004 0.000 1.302 227 G CA -0.224 44.874 45.100 -0.004 0.000 0.872 227 G HN 1.219 nan 8.290 nan 0.000 0.540 228 A N -1.195 121.622 122.820 -0.004 0.000 1.872 228 A HA 0.080 4.390 4.320 -0.017 0.000 0.214 228 A C 2.276 179.860 177.584 -0.001 0.000 1.187 228 A CA 2.646 54.680 52.037 -0.004 0.000 0.614 228 A CB -0.544 18.453 19.000 -0.005 0.000 0.826 228 A HN 1.209 nan 8.150 nan 0.000 0.442 229 Q N -0.162 119.638 119.800 0.001 0.000 2.226 229 Q HA -0.007 4.323 4.340 -0.017 0.000 0.204 229 Q C 1.958 177.961 176.000 0.005 0.000 0.975 229 Q CA 1.721 57.526 55.803 0.003 0.000 0.866 229 Q CB -0.565 28.175 28.738 0.004 0.000 0.915 229 Q HN 0.593 nan 8.270 nan 0.000 0.440 230 A N -0.136 122.687 122.820 0.004 0.000 1.873 230 A HA 0.016 4.326 4.320 -0.017 0.000 0.215 230 A C 2.241 179.830 177.584 0.008 0.000 1.186 230 A CA 1.603 53.644 52.037 0.007 0.000 0.616 230 A CB -1.055 17.950 19.000 0.007 0.000 0.823 230 A HN 0.451 nan 8.150 nan 0.000 0.442 231 A N -0.512 122.311 122.820 0.005 0.000 1.933 231 A HA 0.003 4.313 4.320 -0.017 0.000 0.218 231 A C 2.174 179.762 177.584 0.007 0.000 1.175 231 A CA 1.451 53.491 52.037 0.005 0.000 0.628 231 A CB -0.504 18.493 19.000 -0.005 0.000 0.814 231 A HN 0.461 nan 8.150 nan 0.000 0.444 232 L N -0.776 120.451 121.223 0.007 0.000 2.095 232 L HA -0.123 4.207 4.340 -0.017 0.000 0.204 232 L C 1.957 178.834 176.870 0.012 0.000 1.080 232 L CA 1.206 56.053 54.840 0.011 0.000 0.759 232 L CB -0.469 41.596 42.059 0.012 0.000 0.914 232 L HN 0.270 nan 8.230 nan 0.000 0.439 233 D N 0.217 120.623 120.400 0.010 0.000 2.144 233 D HA -0.150 4.479 4.640 -0.017 0.000 0.199 233 D C 2.197 178.504 176.300 0.011 0.000 0.984 233 D CA 1.352 55.358 54.000 0.010 0.000 0.834 233 D CB -0.068 40.737 40.800 0.009 0.000 0.955 233 D HN 0.293 nan 8.370 nan 0.000 0.465 234 A N 0.899 123.726 122.820 0.012 0.000 1.902 234 A HA -0.030 4.280 4.320 -0.017 0.000 0.217 234 A C 2.288 179.880 177.584 0.013 0.000 1.181 234 A CA 2.164 54.210 52.037 0.014 0.000 0.623 234 A CB -0.738 18.274 19.000 0.020 0.000 0.818 234 A HN 0.238 nan 8.150 nan 0.000 0.443 235 A N -0.333 122.495 122.820 0.014 0.000 1.898 235 A HA -0.096 4.214 4.320 -0.017 0.000 0.216 235 A C 2.173 179.763 177.584 0.010 0.000 1.181 235 A CA 1.999 54.044 52.037 0.013 0.000 0.620 235 A CB -0.426 18.583 19.000 0.014 0.000 0.819 235 A HN 0.443 nan 8.150 nan 0.000 0.442 236 R N 0.431 120.937 120.500 0.011 0.000 2.096 236 R HA -0.036 4.294 4.340 -0.017 0.000 0.235 236 R C 2.083 178.387 176.300 0.006 0.000 1.127 236 R CA 1.976 58.082 56.100 0.009 0.000 0.968 236 R CB -0.952 29.355 30.300 0.011 0.000 0.861 236 R HN 0.387 nan 8.270 nan 0.000 0.440 237 A N -0.241 122.583 122.820 0.007 0.000 1.877 237 A HA -0.098 4.212 4.320 -0.017 0.000 0.216 237 A C 2.342 179.928 177.584 0.003 0.000 1.186 237 A CA 1.798 53.838 52.037 0.005 0.000 0.620 237 A CB -0.814 18.189 19.000 0.005 0.000 0.822 237 A HN 0.177 nan 8.150 nan 0.000 0.443 238 V N 0.081 119.997 119.914 0.004 0.000 2.332 238 V HA -0.277 3.833 4.120 -0.017 0.000 0.248 238 V C 2.539 178.633 176.094 -0.001 0.000 1.055 238 V CA 2.043 64.344 62.300 0.002 0.000 1.038 238 V CB -0.782 31.043 31.823 0.004 0.000 0.651 238 V HN 0.560 nan 8.190 nan 0.000 0.450 239 L N -0.418 120.804 121.223 -0.001 0.000 2.156 239 L HA -0.121 4.209 4.340 -0.017 0.000 0.208 239 L C 2.123 178.990 176.870 -0.005 0.000 1.095 239 L CA 1.199 56.036 54.840 -0.005 0.000 0.770 239 L CB -0.574 41.481 42.059 -0.006 0.000 0.914 239 L HN 0.307 nan 8.230 nan 0.000 0.439 240 D N 0.153 120.551 120.400 -0.002 0.000 2.348 240 D HA -0.047 4.583 4.640 -0.017 0.000 0.216 240 D C 1.735 178.034 176.300 -0.002 0.000 0.970 240 D CA 0.937 54.936 54.000 -0.002 0.000 0.889 240 D CB 0.272 41.072 40.800 0.000 0.000 0.912 240 D HN 0.280 nan 8.370 nan 0.000 0.524 241 A N -0.177 122.642 122.820 -0.002 0.000 2.345 241 A HA 0.532 4.842 4.320 -0.017 0.000 0.225 241 A C 0.822 178.404 177.584 -0.004 0.000 1.243 241 A CA -0.034 52.002 52.037 -0.003 0.000 0.875 241 A CB 0.243 19.242 19.000 -0.002 0.000 0.929 241 A HN 0.100 nan 8.150 nan 0.000 0.502 242 A N 1.562 124.379 122.820 -0.005 0.000 2.318 242 A HA 0.699 5.009 4.320 -0.017 0.000 0.324 242 A C -2.767 174.813 177.584 -0.006 0.000 1.170 242 A CA -1.608 50.426 52.037 -0.006 0.000 0.810 242 A CB 0.698 19.693 19.000 -0.008 0.000 1.198 242 A HN 0.201 nan 8.150 nan 0.000 0.484 243 P HA 0.448 nan 4.420 nan 0.000 0.288 243 P C 0.633 177.929 177.300 -0.006 0.000 1.267 243 P CA 0.753 63.850 63.100 -0.005 0.000 0.815 243 P CB 1.356 33.053 31.700 -0.004 0.000 0.989 244 G N 1.193 109.989 108.800 -0.007 0.000 2.198 244 G HA2 -0.169 3.781 3.960 -0.017 0.000 0.260 244 G HA3 -0.169 3.781 3.960 -0.017 0.000 0.260 244 G C -0.216 174.678 174.900 -0.011 0.000 1.025 244 G CA 0.007 45.103 45.100 -0.008 0.000 0.769 244 G HN 0.530 nan 8.290 nan 0.000 0.507 245 V N 0.544 120.450 119.914 -0.013 0.000 2.305 245 V HA 0.713 4.823 4.120 -0.017 0.000 0.275 245 V C 0.601 176.681 176.094 -0.023 0.000 1.020 245 V CA -0.419 61.870 62.300 -0.019 0.000 0.811 245 V CB 1.239 33.050 31.823 -0.019 0.000 1.031 245 V HN 1.059 nan 8.190 nan 0.000 0.439 246 A N 5.149 127.953 122.820 -0.026 0.000 2.310 246 A HA 0.641 4.951 4.320 -0.017 0.000 0.300 246 A C -0.074 177.483 177.584 -0.046 0.000 1.269 246 A CA -0.298 51.722 52.037 -0.028 0.000 0.909 246 A CB 0.426 19.412 19.000 -0.023 0.000 1.144 246 A HN 0.623 nan 8.150 nan 0.000 0.540 247 V N 3.985 123.872 119.914 -0.045 0.000 2.470 247 V HA 0.053 4.163 4.120 -0.017 0.000 0.276 247 V C 0.635 176.682 176.094 -0.079 0.000 1.040 247 V CA -0.027 62.230 62.300 -0.071 0.000 1.008 247 V CB 0.745 32.540 31.823 -0.046 0.000 0.990 247 V HN 0.938 nan 8.190 nan 0.000 0.477 248 D N 2.967 123.271 120.400 -0.160 0.000 2.137 248 D HA 0.042 4.672 4.640 -0.017 0.000 0.202 248 D C 0.084 176.365 176.300 -0.032 0.000 0.970 248 D CA 1.756 55.679 54.000 -0.128 0.000 0.837 248 D CB 0.187 40.883 40.800 -0.173 0.000 0.981 248 D HN 0.745 nan 8.370 nan 0.000 0.475 249 Y N -2.003 118.305 120.300 0.014 0.000 2.677 249 Y HA 0.556 5.096 4.550 -0.017 0.000 0.334 249 Y C -1.754 174.153 175.900 0.012 0.000 1.196 249 Y CA -1.720 56.388 58.100 0.014 0.000 1.059 249 Y CB 0.951 39.423 38.460 0.020 0.000 1.315 249 Y HN -0.229 nan 8.280 nan 0.000 0.455 250 L N 1.814 123.199 121.223 0.270 0.000 2.446 250 L HA 0.675 5.005 4.340 -0.017 0.000 0.268 250 L C -1.514 175.457 176.870 0.168 0.000 0.975 250 L CA -0.382 54.573 54.840 0.192 0.000 0.848 250 L CB 1.782 43.890 42.059 0.082 0.000 1.225 250 L HN 0.835 nan 8.230 nan 0.000 0.410 251 E N 4.064 124.363 120.200 0.165 0.000 2.292 251 E HA 0.471 4.811 4.350 -0.017 0.000 0.272 251 E C -1.792 174.827 176.600 0.033 0.000 0.881 251 E CA -0.920 55.520 56.400 0.066 0.000 0.754 251 E CB 3.018 32.717 29.700 -0.001 0.000 1.201 251 E HN 0.571 nan 8.360 nan 0.000 0.425 252 L N 2.784 124.013 121.223 0.011 0.000 2.317 252 L HA 0.583 4.913 4.340 -0.017 0.000 0.281 252 L C -1.098 175.766 176.870 -0.011 0.000 1.024 252 L CA -0.234 54.603 54.840 -0.005 0.000 0.810 252 L CB 0.836 42.891 42.059 -0.006 0.000 1.240 252 L HN 0.403 nan 8.230 nan 0.000 0.427 253 R N 1.764 122.256 120.500 -0.014 0.000 2.799 253 R HA 0.364 4.694 4.340 -0.017 0.000 0.270 253 R C -1.180 175.119 176.300 -0.002 0.000 1.010 253 R CA -0.776 55.319 56.100 -0.008 0.000 0.916 253 R CB 1.302 31.601 30.300 -0.001 0.000 1.228 253 R HN 0.897 nan 8.270 nan 0.000 0.469 254 D N -0.130 120.271 120.400 0.002 0.000 2.349 254 D HA -0.020 4.610 4.640 -0.017 0.000 0.239 254 D C 1.447 177.770 176.300 0.038 0.000 1.315 254 D CA -0.240 53.766 54.000 0.009 0.000 0.937 254 D CB 0.450 41.252 40.800 0.003 0.000 1.133 254 D HN 0.602 nan 8.370 nan 0.000 0.489 255 I N -4.272 116.329 120.570 0.051 0.000 3.251 255 I HA 0.256 4.416 4.170 -0.017 0.000 0.277 255 I C 1.529 177.740 176.117 0.156 0.000 1.268 255 I CA 0.502 61.875 61.300 0.121 0.000 1.449 255 I CB -0.283 37.779 38.000 0.104 0.000 1.083 255 I HN 0.377 nan 8.210 nan 0.000 0.464 256 G N 0.931 109.766 108.800 0.059 0.000 3.141 256 G HA2 0.329 4.279 3.960 -0.017 0.000 0.218 256 G HA3 0.329 4.279 3.960 -0.017 0.000 0.218 256 G C 0.930 175.824 174.900 -0.010 0.000 1.170 256 G CA -0.148 44.952 45.100 0.001 0.000 0.769 256 G HN 0.463 nan 8.290 nan 0.000 0.546 257 L N -1.724 119.520 121.223 0.036 0.000 4.639 257 L HA -0.140 4.190 4.340 -0.017 0.000 0.402 257 L C 1.492 178.350 176.870 -0.021 0.000 1.069 257 L CA -0.185 54.664 54.840 0.016 0.000 1.105 257 L CB -1.802 40.254 42.059 -0.005 0.000 2.122 257 L HN 0.353 nan 8.230 nan 0.000 0.662 258 G N 0.046 108.835 108.800 -0.019 0.000 2.621 258 G HA2 0.485 4.435 3.960 -0.017 0.000 0.271 258 G HA3 0.485 4.435 3.960 -0.017 0.000 0.271 258 G C -2.241 172.647 174.900 -0.019 0.000 1.236 258 G CA -0.793 44.292 45.100 -0.024 0.000 0.958 258 G HN -0.022 nan 8.290 nan 0.000 0.512 259 P HA -0.148 nan 4.420 nan 0.000 0.265 259 P C 0.487 177.779 177.300 -0.013 0.000 1.151 259 P CA 0.580 63.669 63.100 -0.017 0.000 0.755 259 P CB 0.170 31.861 31.700 -0.015 0.000 0.756 260 M N 5.692 125.284 119.600 -0.013 0.000 2.323 260 M HA -0.041 4.429 4.480 -0.017 0.000 0.386 260 M C -1.885 174.409 176.300 -0.009 0.000 1.525 260 M CA -0.495 54.799 55.300 -0.010 0.000 0.914 260 M CB -0.075 32.520 32.600 -0.008 0.000 2.042 260 M HN 0.194 nan 8.290 nan 0.000 0.483 261 P HA 0.179 nan 4.420 nan 0.000 0.278 261 P C 0.014 177.309 177.300 -0.008 0.000 1.266 261 P CA -0.414 62.681 63.100 -0.009 0.000 0.807 261 P CB 0.854 32.549 31.700 -0.009 0.000 1.094 262 L N -0.725 120.494 121.223 -0.007 0.000 2.298 262 L HA 0.119 4.449 4.340 -0.017 0.000 0.209 262 L C 1.069 177.934 176.870 -0.007 0.000 1.084 262 L CA 0.861 55.697 54.840 -0.007 0.000 0.816 262 L CB -0.173 41.882 42.059 -0.005 0.000 0.967 262 L HN 0.586 nan 8.230 nan 0.000 0.460 263 N N -1.811 116.884 118.700 -0.008 0.000 3.106 263 N HA 0.320 5.050 4.740 -0.017 0.000 0.253 263 N C -0.021 175.483 175.510 -0.010 0.000 1.506 263 N CA 0.078 53.122 53.050 -0.009 0.000 0.876 263 N CB 1.557 40.040 38.487 -0.007 0.000 1.452 263 N HN -0.009 nan 8.380 nan 0.000 0.542 264 G N 0.439 109.232 108.800 -0.012 0.000 2.692 264 G HA2 -0.254 3.696 3.960 -0.017 0.000 0.248 264 G HA3 -0.254 3.696 3.960 -0.017 0.000 0.248 264 G C -0.461 174.430 174.900 -0.015 0.000 1.340 264 G CA 0.055 45.148 45.100 -0.012 0.000 0.896 264 G HN 0.778 nan 8.290 nan 0.000 0.570 265 S N 0.021 115.714 115.700 -0.013 0.000 2.566 265 S HA 0.523 4.983 4.470 -0.017 0.000 0.280 265 S C 0.886 175.477 174.600 -0.015 0.000 1.343 265 S CA 1.001 59.192 58.200 -0.015 0.000 1.036 265 S CB 0.921 64.117 63.200 -0.007 0.000 0.866 265 S HN 2.101 nan 8.310 nan 0.000 0.526 266 G N 0.486 109.270 108.800 -0.025 0.000 2.488 266 G HA2 0.604 4.554 3.960 -0.017 0.000 0.301 266 G HA3 0.604 4.554 3.960 -0.017 0.000 0.301 266 G C -1.809 173.054 174.900 -0.063 0.000 1.339 266 G CA -0.855 44.227 45.100 -0.029 0.000 0.803 266 G HN 0.587 nan 8.290 nan 0.000 0.482 267 R N -1.155 119.300 120.500 -0.075 0.000 2.584 267 R HA 0.711 5.041 4.340 -0.017 0.000 0.276 267 R C -1.960 174.278 176.300 -0.103 0.000 1.046 267 R CA -0.649 55.360 56.100 -0.153 0.000 0.906 267 R CB 1.860 32.003 30.300 -0.263 0.000 1.215 267 R HN 0.691 nan 8.270 nan 0.000 0.449 268 L N 4.716 125.874 121.223 -0.108 0.000 2.333 268 L HA 0.667 4.997 4.340 -0.017 0.000 0.280 268 L C -1.840 175.018 176.870 -0.019 0.000 1.004 268 L CA -0.432 54.382 54.840 -0.043 0.000 0.820 268 L CB 1.563 43.603 42.059 -0.032 0.000 1.247 268 L HN 0.629 nan 8.230 nan 0.000 0.416 269 L N 5.569 126.826 121.223 0.056 0.000 2.362 269 L HA 0.830 5.160 4.340 -0.017 0.000 0.271 269 L C -0.660 176.344 176.870 0.225 0.000 1.002 269 L CA -0.670 54.255 54.840 0.142 0.000 0.818 269 L CB 2.054 44.239 42.059 0.210 0.000 1.298 269 L HN 0.428 nan 8.230 nan 0.000 0.420 270 V N 1.267 121.277 119.914 0.160 0.000 3.007 270 V HA 0.994 5.104 4.120 -0.017 0.000 0.311 270 V C -1.395 174.578 176.094 -0.202 0.000 1.120 270 V CA -0.206 62.105 62.300 0.018 0.000 0.980 270 V CB 2.127 33.942 31.823 -0.013 0.000 1.033 270 V HN 0.937 nan 8.190 nan 0.000 0.429 271 A N 3.906 126.408 122.820 -0.530 0.000 2.520 271 A HA 1.056 5.366 4.320 -0.017 0.000 0.298 271 A C -0.769 176.612 177.584 -0.338 0.000 1.051 271 A CA -0.054 51.693 52.037 -0.483 0.000 0.690 271 A CB 1.896 20.455 19.000 -0.734 0.000 1.281 271 A HN 2.338 nan 8.150 nan 0.000 0.402 272 A N 1.502 124.207 122.820 -0.193 0.000 2.566 272 A HA 0.758 5.068 4.320 -0.017 0.000 0.297 272 A C -0.879 176.657 177.584 -0.079 0.000 1.059 272 A CA -0.667 51.297 52.037 -0.123 0.000 0.691 272 A CB 1.179 20.124 19.000 -0.090 0.000 1.282 272 A HN 0.802 nan 8.150 nan 0.000 0.401 273 R N 0.829 121.293 120.500 -0.059 0.000 2.229 273 R HA 0.548 4.878 4.340 -0.017 0.000 0.328 273 R C -1.413 174.872 176.300 -0.024 0.000 1.009 273 R CA -0.391 55.688 56.100 -0.036 0.000 0.864 273 R CB 0.976 31.258 30.300 -0.029 0.000 1.085 273 R HN 0.483 nan 8.270 nan 0.000 0.453 274 L N 3.426 124.640 121.223 -0.014 0.000 2.277 274 L HA 0.369 4.699 4.340 -0.017 0.000 0.284 274 L C 1.136 178.008 176.870 0.003 0.000 1.028 274 L CA 0.397 55.234 54.840 -0.006 0.000 0.835 274 L CB 1.402 43.459 42.059 -0.003 0.000 1.215 274 L HN 0.936 nan 8.230 nan 0.000 0.425 275 G N 2.755 111.555 108.800 -0.000 0.000 2.602 275 G HA2 -0.402 3.548 3.960 -0.017 0.000 0.310 275 G HA3 -0.402 3.548 3.960 -0.017 0.000 0.310 275 G C 0.744 175.644 174.900 0.001 0.000 1.183 275 G CA 0.616 45.717 45.100 0.001 0.000 0.979 275 G HN 0.658 nan 8.290 nan 0.000 0.545 276 T N -1.551 113.007 114.554 0.007 0.000 3.105 276 T HA 0.504 4.844 4.350 -0.017 0.000 0.253 276 T C 0.639 175.353 174.700 0.023 0.000 1.047 276 T CA 1.170 63.274 62.100 0.006 0.000 0.944 276 T CB 0.345 69.210 68.868 -0.004 0.000 1.016 276 T HN 0.722 nan 8.240 nan 0.000 0.544 277 T N 2.622 117.195 114.554 0.033 0.000 2.799 277 T HA 0.470 4.810 4.350 -0.017 0.000 0.286 277 T C -0.324 174.383 174.700 0.011 0.000 0.973 277 T CA -0.674 61.453 62.100 0.046 0.000 1.035 277 T CB 1.775 70.685 68.868 0.071 0.000 0.932 277 T HN 0.222 nan 8.240 nan 0.000 0.469 278 R N 3.384 123.886 120.500 0.004 0.000 2.265 278 R HA 0.558 4.888 4.340 -0.017 0.000 0.328 278 R C -0.951 175.336 176.300 -0.023 0.000 0.969 278 R CA -0.508 55.580 56.100 -0.021 0.000 0.832 278 R CB 0.353 30.635 30.300 -0.030 0.000 1.139 278 R HN 0.579 nan 8.270 nan 0.000 0.457 279 L N 5.509 126.710 121.223 -0.036 0.000 2.330 279 L HA 0.617 4.947 4.340 -0.017 0.000 0.271 279 L C -0.535 176.309 176.870 -0.044 0.000 1.013 279 L CA -1.002 53.819 54.840 -0.032 0.000 0.816 279 L CB 1.654 43.695 42.059 -0.030 0.000 1.287 279 L HN 0.494 nan 8.230 nan 0.000 0.435 280 L N 1.049 122.262 121.223 -0.017 0.000 2.376 280 L HA 0.718 5.048 4.340 -0.017 0.000 0.258 280 L C -1.406 175.476 176.870 0.019 0.000 1.013 280 L CA -0.654 54.186 54.840 -0.000 0.000 0.822 280 L CB 2.422 44.511 42.059 0.050 0.000 1.388 280 L HN 0.514 nan 8.230 nan 0.000 0.413 281 D N 0.326 120.747 120.400 0.036 0.000 2.783 281 D HA 0.363 4.993 4.640 -0.017 0.000 0.253 281 D C -2.038 174.288 176.300 0.043 0.000 1.206 281 D CA -0.380 53.641 54.000 0.036 0.000 0.740 281 D CB 2.176 42.983 40.800 0.012 0.000 1.313 281 D HN 0.719 nan 8.370 nan 0.000 0.427 282 N N 0.569 119.280 118.700 0.019 0.000 2.823 282 N HA 0.706 5.436 4.740 -0.017 0.000 0.251 282 N C -1.625 173.837 175.510 -0.079 0.000 1.392 282 N CA -0.798 52.234 53.050 -0.030 0.000 0.864 282 N CB 1.856 40.309 38.487 -0.057 0.000 1.481 282 N HN 0.425 nan 8.380 nan 0.000 0.508 283 I N -0.353 120.141 120.570 -0.126 0.000 2.918 283 I HA 0.698 4.858 4.170 -0.017 0.000 0.301 283 I C -0.829 175.188 176.117 -0.166 0.000 1.312 283 I CA -1.107 60.121 61.300 -0.119 0.000 1.007 283 I CB 2.050 40.013 38.000 -0.062 0.000 1.281 283 I HN 0.978 nan 8.210 nan 0.000 0.440 284 A N 6.959 129.689 122.820 -0.150 0.000 2.531 284 A HA 0.476 4.786 4.320 -0.017 0.000 0.236 284 A C -0.631 176.889 177.584 -0.107 0.000 1.062 284 A CA 0.306 52.264 52.037 -0.131 0.000 0.760 284 A CB -0.021 18.927 19.000 -0.087 0.000 0.995 284 A HN 0.469 nan 8.150 nan 0.000 0.501 285 I N 1.658 122.172 120.570 -0.093 0.000 2.533 285 I HA 0.336 4.496 4.170 -0.017 0.000 0.290 285 I C -0.718 175.361 176.117 -0.063 0.000 1.056 285 I CA -0.584 60.668 61.300 -0.080 0.000 1.057 285 I CB 1.903 39.864 38.000 -0.066 0.000 1.240 285 I HN 0.563 nan 8.210 nan 0.000 0.423 286 E N 6.115 126.276 120.200 -0.065 0.000 2.092 286 E HA 0.388 4.728 4.350 -0.017 0.000 0.271 286 E C -0.264 176.312 176.600 -0.040 0.000 0.919 286 E CA -0.630 55.742 56.400 -0.047 0.000 0.760 286 E CB 1.863 31.535 29.700 -0.047 0.000 1.106 286 E HN 0.345 nan 8.360 nan 0.000 0.408 287 I N 1.771 122.324 120.570 -0.029 0.000 2.294 287 I HA 0.367 4.527 4.170 -0.017 0.000 0.295 287 I C 1.070 177.178 176.117 -0.016 0.000 1.098 287 I CA -0.009 61.278 61.300 -0.022 0.000 1.277 287 I CB -0.727 37.263 38.000 -0.017 0.000 1.434 287 I HN 0.537 nan 8.210 nan 0.000 0.498 288 G N 0.000 108.791 108.800 -0.014 0.000 5.446 288 G HA2 0.000 3.950 3.960 -0.017 0.000 0.244 288 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 288 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925