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 1p3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLVLMGLPG AGKGTQGERI VEDYGIPHIS TGDMFRAAMK EETPLGLEAK DATA SEQUENCE SYIDKGELVP DEVTIGIVKE RLGKDDCERG FLLDGFPRTV AQAEALEEIL DATA SEQUENCE EEYGKPIDYV INIEVDKDVL MERLTGRRIC SVCGTTYHLV FNPPKTPGIC DATA SEQUENCE DKDGGELYQR ADDNEETVSK RLEVNMKQTQ PLLDFYSEKG YLANVNGQQD DATA SEQUENCE IQDVYADVKD LL 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 0.000 176.091 176.300 -0.349 0.000 1.140 1 M CA 0.000 55.201 55.300 -0.165 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 N N 5.802 124.243 118.700 -0.433 0.000 2.462 2 N HA 0.587 5.327 4.740 0.001 0.000 0.242 2 N C -1.354 173.841 175.510 -0.525 0.000 1.010 2 N CA -0.400 52.161 53.050 -0.815 0.000 0.939 2 N CB 1.075 39.164 38.487 -0.663 0.000 1.127 2 N HN 0.454 nan 8.380 nan 0.000 0.509 3 L N 1.826 122.759 121.223 -0.484 0.000 2.342 3 L HA 0.677 5.017 4.340 0.001 0.000 0.271 3 L C -0.449 176.386 176.870 -0.059 0.000 1.008 3 L CA -1.189 53.524 54.840 -0.212 0.000 0.818 3 L CB 2.029 43.968 42.059 -0.201 0.000 1.296 3 L HN 0.118 nan 8.230 nan 0.000 0.427 4 V N 3.128 123.018 119.914 -0.040 0.000 2.531 4 V HA 0.397 4.517 4.120 0.001 0.000 0.301 4 V C -0.719 175.368 176.094 -0.012 0.000 1.034 4 V CA -0.463 61.850 62.300 0.022 0.000 0.865 4 V CB 2.270 34.076 31.823 -0.028 0.000 0.995 4 V HN 0.393 nan 8.190 nan 0.000 0.424 5 L N 6.932 128.171 121.223 0.026 0.000 2.280 5 L HA 0.708 5.049 4.340 0.001 0.000 0.287 5 L C -0.125 176.771 176.870 0.043 0.000 1.023 5 L CA 0.053 54.900 54.840 0.012 0.000 0.819 5 L CB 1.264 43.325 42.059 0.004 0.000 1.212 5 L HN 0.791 nan 8.230 nan 0.000 0.420 6 M N 2.679 122.300 119.600 0.035 0.000 2.724 6 M HA 1.041 5.521 4.480 0.001 0.000 0.310 6 M C -0.113 176.214 176.300 0.045 0.000 1.217 6 M CA -0.543 54.789 55.300 0.055 0.000 0.894 6 M CB 2.326 34.970 32.600 0.074 0.000 1.719 6 M HN 0.561 nan 8.290 nan 0.000 0.479 7 G N 0.906 109.736 108.800 0.049 0.000 2.368 7 G HA2 0.317 4.278 3.960 0.001 0.000 0.303 7 G HA3 0.317 4.278 3.960 0.001 0.000 0.303 7 G C -1.523 173.402 174.900 0.041 0.000 1.590 7 G CA -1.225 43.898 45.100 0.039 0.000 0.938 7 G HN 0.906 nan 8.290 nan 0.000 0.675 8 L N 0.758 122.002 121.223 0.035 0.000 2.479 8 L HA 0.247 4.587 4.340 0.001 0.000 0.270 8 L C -1.667 175.227 176.870 0.040 0.000 1.236 8 L CA -1.295 53.567 54.840 0.036 0.000 0.823 8 L CB 0.372 42.449 42.059 0.029 0.000 1.098 8 L HN 0.254 nan 8.230 nan 0.000 0.500 9 P HA -0.011 nan 4.420 nan 0.000 0.261 9 P C 0.563 177.890 177.300 0.047 0.000 1.183 9 P CA 1.143 64.272 63.100 0.049 0.000 0.761 9 P CB 0.482 32.212 31.700 0.049 0.000 0.785 10 G N 3.282 112.112 108.800 0.049 0.000 2.176 10 G HA2 -0.315 3.645 3.960 0.001 0.000 0.253 10 G HA3 -0.315 3.645 3.960 0.001 0.000 0.253 10 G C 1.086 176.006 174.900 0.033 0.000 0.979 10 G CA 0.254 45.385 45.100 0.052 0.000 0.641 10 G HN 0.656 nan 8.290 nan 0.000 0.530 11 A N -0.137 122.699 122.820 0.026 0.000 2.121 11 A HA 0.501 4.822 4.320 0.001 0.000 0.218 11 A C 2.535 180.121 177.584 0.003 0.000 1.154 11 A CA 2.222 54.264 52.037 0.008 0.000 0.679 11 A CB -0.398 18.610 19.000 0.013 0.000 0.795 11 A HN 2.514 nan 8.150 nan 0.000 0.458 12 G N -1.118 107.693 108.800 0.018 0.000 2.141 12 G HA2 -0.182 3.778 3.960 0.001 0.000 0.164 12 G HA3 -0.182 3.778 3.960 0.001 0.000 0.164 12 G C 0.702 175.618 174.900 0.025 0.000 1.009 12 G CA 0.453 45.562 45.100 0.016 0.000 0.677 12 G HN 0.438 nan 8.290 nan 0.000 0.508 13 K N 0.012 120.436 120.400 0.040 0.000 2.026 13 K HA -0.024 4.296 4.320 0.001 0.000 0.208 13 K C 2.735 179.382 176.600 0.079 0.000 1.048 13 K CA 1.508 57.827 56.287 0.053 0.000 0.929 13 K CB -0.263 32.283 32.500 0.075 0.000 0.713 13 K HN 0.389 nan 8.250 nan 0.000 0.439 14 G N 0.464 109.326 108.800 0.105 0.000 2.402 14 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 14 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 14 G C 1.488 176.451 174.900 0.104 0.000 1.162 14 G CA 1.086 46.288 45.100 0.169 0.000 0.777 14 G HN 0.201 nan 8.290 nan 0.000 0.539 15 T N 0.838 115.412 114.554 0.033 0.000 2.746 15 T HA -0.103 4.248 4.350 0.001 0.000 0.267 15 T C 2.510 177.196 174.700 -0.024 0.000 1.039 15 T CA 1.340 63.435 62.100 -0.009 0.000 1.142 15 T CB -0.116 68.745 68.868 -0.012 0.000 0.866 15 T HN 0.144 nan 8.240 nan 0.000 0.444 16 Q N 0.340 120.137 119.800 -0.005 0.000 2.123 16 Q HA 0.077 4.417 4.340 0.001 0.000 0.199 16 Q C 2.742 178.713 176.000 -0.049 0.000 0.966 16 Q CA 1.328 57.135 55.803 0.007 0.000 0.845 16 Q CB -0.965 27.798 28.738 0.042 0.000 0.907 16 Q HN 0.596 nan 8.270 nan 0.000 0.439 17 G N 1.474 110.201 108.800 -0.123 0.000 2.440 17 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 17 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 17 G C 1.287 175.981 174.900 -0.344 0.000 1.154 17 G CA 0.877 45.739 45.100 -0.398 0.000 0.767 17 G HN 0.404 nan 8.290 nan 0.000 0.552 18 E N 0.172 120.303 120.200 -0.115 0.000 2.085 18 E HA -0.130 4.220 4.350 0.001 0.000 0.194 18 E C 2.744 179.297 176.600 -0.077 0.000 0.994 18 E CA 0.756 57.150 56.400 -0.011 0.000 0.801 18 E CB -0.137 29.571 29.700 0.014 0.000 0.743 18 E HN 0.379 nan 8.360 nan 0.000 0.453 19 R N 0.363 120.769 120.500 -0.157 0.000 2.075 19 R HA -0.049 4.291 4.340 0.001 0.000 0.232 19 R C 2.453 178.682 176.300 -0.118 0.000 1.126 19 R CA 0.991 56.905 56.100 -0.309 0.000 0.963 19 R CB -0.230 29.626 30.300 -0.741 0.000 0.858 19 R HN 0.194 nan 8.270 nan 0.000 0.435 20 I N 0.723 121.322 120.570 0.048 0.000 2.163 20 I HA -0.235 3.935 4.170 0.001 0.000 0.240 20 I C 2.438 178.661 176.117 0.177 0.000 1.081 20 I CA 1.247 62.666 61.300 0.198 0.000 1.353 20 I CB -0.499 37.504 38.000 0.006 0.000 1.054 20 I HN 0.066 nan 8.210 nan 0.000 0.407 21 V N -1.146 118.789 119.914 0.035 0.000 2.759 21 V HA -0.210 3.911 4.120 0.001 0.000 0.256 21 V C 2.145 178.294 176.094 0.093 0.000 1.080 21 V CA 1.917 64.257 62.300 0.067 0.000 1.101 21 V CB -0.842 31.002 31.823 0.034 0.000 0.698 21 V HN 0.560 nan 8.190 nan 0.000 0.477 22 E N 0.209 120.448 120.200 0.065 0.000 2.158 22 E HA -0.184 4.166 4.350 0.001 0.000 0.191 22 E C 1.566 178.192 176.600 0.042 0.000 0.982 22 E CA 1.193 57.614 56.400 0.035 0.000 0.823 22 E CB -0.034 29.658 29.700 -0.013 0.000 0.766 22 E HN 0.671 nan 8.360 nan 0.000 0.468 23 D N -0.822 119.641 120.400 0.105 0.000 2.354 23 D HA -0.033 4.607 4.640 0.001 0.000 0.209 23 D C 0.455 176.631 176.300 -0.207 0.000 1.015 23 D CA 0.524 54.527 54.000 0.005 0.000 0.867 23 D CB 0.362 41.223 40.800 0.103 0.000 0.933 23 D HN 0.330 nan 8.370 nan 0.000 0.520 24 Y N -0.374 119.934 120.300 0.014 0.000 2.432 24 Y HA 0.278 4.828 4.550 0.001 0.000 0.252 24 Y C 1.483 177.383 175.900 -0.001 0.000 1.097 24 Y CA -0.057 58.044 58.100 0.001 0.000 1.250 24 Y CB 0.786 39.239 38.460 -0.011 0.000 1.245 24 Y HN -0.093 nan 8.280 nan 0.000 0.522 25 G N 2.231 111.105 108.800 0.123 0.000 2.298 25 G HA2 -0.268 3.692 3.960 0.001 0.000 0.287 25 G HA3 -0.268 3.692 3.960 0.001 0.000 0.287 25 G C -0.045 174.905 174.900 0.083 0.000 1.075 25 G CA 0.601 45.747 45.100 0.076 0.000 0.960 25 G HN 0.500 nan 8.290 nan 0.000 0.502 26 I N -3.453 117.176 120.570 0.098 0.000 3.002 26 I HA 0.816 4.987 4.170 0.001 0.000 0.310 26 I C -2.543 173.634 176.117 0.100 0.000 1.087 26 I CA -3.504 57.851 61.300 0.090 0.000 1.017 26 I CB 1.975 40.020 38.000 0.076 0.000 1.226 26 I HN -0.110 nan 8.210 nan 0.000 0.443 27 P HA 0.096 nan 4.420 nan 0.000 0.268 27 P C -1.324 176.084 177.300 0.180 0.000 1.204 27 P CA 0.387 63.562 63.100 0.124 0.000 0.768 27 P CB 0.122 31.883 31.700 0.101 0.000 0.842 28 H N 3.472 122.568 119.070 0.043 0.000 2.641 28 H HA 0.422 4.978 4.556 0.001 0.000 0.295 28 H C -0.584 174.754 175.328 0.016 0.000 1.070 28 H CA -0.754 55.317 56.048 0.038 0.000 1.257 28 H CB 0.118 29.893 29.762 0.022 0.000 1.393 28 H HN 0.294 nan 8.280 nan 0.000 0.464 29 I N 4.879 125.593 120.570 0.240 0.000 2.337 29 I HA 0.068 4.238 4.170 0.001 0.000 0.285 29 I C -0.014 176.127 176.117 0.039 0.000 1.041 29 I CA -0.243 61.085 61.300 0.046 0.000 1.199 29 I CB 1.242 39.228 38.000 -0.023 0.000 1.370 29 I HN 0.416 nan 8.210 nan 0.000 0.470 30 S N 3.544 119.191 115.700 -0.088 0.000 2.433 30 S HA 0.243 4.713 4.470 0.001 0.000 0.310 30 S C 1.291 175.803 174.600 -0.147 0.000 1.097 30 S CA -0.583 57.570 58.200 -0.078 0.000 1.103 30 S CB 0.960 64.063 63.200 -0.161 0.000 0.992 30 S HN 0.742 nan 8.310 nan 0.000 0.469 31 T N 3.132 117.605 114.554 -0.135 0.000 2.788 31 T HA -0.010 4.340 4.350 0.001 0.000 0.268 31 T C 2.024 176.499 174.700 -0.376 0.000 1.044 31 T CA 1.214 63.097 62.100 -0.360 0.000 1.139 31 T CB -0.947 67.790 68.868 -0.218 0.000 0.867 31 T HN 0.694 nan 8.240 nan 0.000 0.454 32 G N 1.776 110.555 108.800 -0.035 0.000 2.418 32 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 32 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 32 G C 1.357 176.298 174.900 0.069 0.000 1.158 32 G CA 0.922 46.102 45.100 0.134 0.000 0.771 32 G HN 0.434 nan 8.290 nan 0.000 0.545 33 D N 0.393 120.775 120.400 -0.031 0.000 2.144 33 D HA -0.047 4.593 4.640 0.001 0.000 0.200 33 D C 2.601 178.872 176.300 -0.050 0.000 0.978 33 D CA 0.697 54.672 54.000 -0.041 0.000 0.833 33 D CB -0.212 40.520 40.800 -0.114 0.000 0.961 33 D HN 0.319 nan 8.370 nan 0.000 0.470 34 M N -0.523 118.991 119.600 -0.144 0.000 2.175 34 M HA -0.082 4.398 4.480 0.001 0.000 0.264 34 M C 2.096 178.368 176.300 -0.048 0.000 1.063 34 M CA 1.130 56.334 55.300 -0.160 0.000 1.119 34 M CB -0.292 32.127 32.600 -0.302 0.000 1.377 34 M HN -0.029 nan 8.290 nan 0.000 0.415 35 F N 0.096 120.047 119.950 0.001 0.000 2.102 35 F HA -0.212 4.315 4.527 0.001 0.000 0.298 35 F C 2.644 178.459 175.800 0.025 0.000 1.105 35 F CA 0.956 58.966 58.000 0.017 0.000 1.239 35 F CB -0.286 38.732 39.000 0.030 0.000 0.991 35 F HN 0.055 nan 8.300 nan 0.000 0.474 36 R N 0.158 120.795 120.500 0.229 0.000 2.115 36 R HA -0.113 4.228 4.340 0.001 0.000 0.230 36 R C 2.356 178.720 176.300 0.105 0.000 1.111 36 R CA 1.004 57.195 56.100 0.152 0.000 0.976 36 R CB -0.583 29.802 30.300 0.141 0.000 0.870 36 R HN 0.258 nan 8.270 nan 0.000 0.445 37 A N 1.069 123.936 122.820 0.078 0.000 1.969 37 A HA -0.051 4.270 4.320 0.001 0.000 0.218 37 A C 2.290 179.905 177.584 0.052 0.000 1.169 37 A CA 1.517 53.582 52.037 0.047 0.000 0.635 37 A CB -0.378 18.632 19.000 0.015 0.000 0.810 37 A HN 0.373 nan 8.150 nan 0.000 0.445 38 A N -0.839 122.028 122.820 0.078 0.000 1.968 38 A HA 0.023 4.343 4.320 0.001 0.000 0.217 38 A C 2.173 179.801 177.584 0.074 0.000 1.169 38 A CA 1.524 53.609 52.037 0.081 0.000 0.638 38 A CB -0.436 18.640 19.000 0.128 0.000 0.812 38 A HN 0.516 nan 8.150 nan 0.000 0.446 39 M N -0.763 118.888 119.600 0.085 0.000 2.156 39 M HA -0.087 4.393 4.480 0.001 0.000 0.264 39 M C 2.065 178.389 176.300 0.041 0.000 1.067 39 M CA 1.371 56.709 55.300 0.063 0.000 1.131 39 M CB -0.185 32.460 32.600 0.074 0.000 1.368 39 M HN 0.279 nan 8.290 nan 0.000 0.416 40 K N -0.043 120.380 120.400 0.039 0.000 2.057 40 K HA -0.121 4.199 4.320 0.001 0.000 0.207 40 K C 1.672 178.278 176.600 0.011 0.000 1.049 40 K CA 0.903 57.200 56.287 0.016 0.000 0.931 40 K CB -0.069 32.439 32.500 0.013 0.000 0.714 40 K HN 0.245 nan 8.250 nan 0.000 0.440 41 E N 0.737 120.948 120.200 0.018 0.000 2.482 41 E HA -0.097 4.254 4.350 0.001 0.000 0.196 41 E C -0.195 176.413 176.600 0.014 0.000 1.047 41 E CA 0.393 56.801 56.400 0.013 0.000 0.869 41 E CB 0.088 29.797 29.700 0.015 0.000 0.836 41 E HN 0.282 nan 8.360 nan 0.000 0.520 42 E N 0.466 120.677 120.200 0.019 0.000 2.791 42 E HA -0.166 4.185 4.350 0.001 0.000 0.271 42 E C -0.077 176.535 176.600 0.021 0.000 1.044 42 E CA 0.690 57.101 56.400 0.018 0.000 0.814 42 E CB -2.080 27.626 29.700 0.010 0.000 1.400 42 E HN 0.374 nan 8.360 nan 0.000 0.423 43 T N -3.040 111.531 114.554 0.028 0.000 2.855 43 T HA 0.166 4.516 4.350 0.001 0.000 0.314 43 T C -1.463 173.257 174.700 0.033 0.000 1.077 43 T CA -1.017 61.100 62.100 0.028 0.000 1.095 43 T CB 0.989 69.877 68.868 0.034 0.000 0.987 43 T HN -0.263 nan 8.240 nan 0.000 0.546 44 P HA -0.090 nan 4.420 nan 0.000 0.217 44 P C 1.751 179.076 177.300 0.043 0.000 1.148 44 P CA 0.277 63.396 63.100 0.031 0.000 0.828 44 P CB -0.037 31.679 31.700 0.027 0.000 0.783 45 L N -0.306 120.950 121.223 0.055 0.000 1.994 45 L HA -0.065 4.275 4.340 0.001 0.000 0.208 45 L C 2.138 179.059 176.870 0.086 0.000 1.071 45 L CA 2.650 57.539 54.840 0.082 0.000 0.745 45 L CB -1.822 40.300 42.059 0.105 0.000 0.892 45 L HN 0.052 nan 8.230 nan 0.000 0.431 46 G N 0.155 109.004 108.800 0.083 0.000 2.440 46 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 46 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 46 G C 1.730 176.655 174.900 0.041 0.000 1.154 46 G CA 0.991 46.136 45.100 0.075 0.000 0.767 46 G HN 0.438 nan 8.290 nan 0.000 0.552 47 L N -0.048 121.196 121.223 0.034 0.000 2.046 47 L HA -0.050 4.290 4.340 0.001 0.000 0.208 47 L C 2.768 179.652 176.870 0.023 0.000 1.077 47 L CA 1.557 56.410 54.840 0.021 0.000 0.747 47 L CB -0.352 41.717 42.059 0.018 0.000 0.896 47 L HN 0.264 nan 8.230 nan 0.000 0.432 48 E N 0.542 120.766 120.200 0.040 0.000 2.031 48 E HA -0.212 4.139 4.350 0.001 0.000 0.193 48 E C 2.139 178.805 176.600 0.109 0.000 0.994 48 E CA 1.636 58.081 56.400 0.075 0.000 0.800 48 E CB -0.168 29.576 29.700 0.073 0.000 0.752 48 E HN 0.346 nan 8.360 nan 0.000 0.447 49 A N 0.937 123.756 122.820 -0.003 0.000 1.933 49 A HA -0.210 4.111 4.320 0.001 0.000 0.218 49 A C 2.169 179.725 177.584 -0.046 0.000 1.175 49 A CA 1.875 53.819 52.037 -0.156 0.000 0.628 49 A CB -0.672 17.996 19.000 -0.554 0.000 0.814 49 A HN 0.293 nan 8.150 nan 0.000 0.444 50 K N 0.145 120.531 120.400 -0.023 0.000 2.074 50 K HA -0.185 4.135 4.320 0.001 0.000 0.209 50 K C 2.137 178.722 176.600 -0.026 0.000 1.048 50 K CA 1.819 58.099 56.287 -0.011 0.000 0.926 50 K CB -0.241 32.259 32.500 0.000 0.000 0.713 50 K HN 0.439 nan 8.250 nan 0.000 0.444 51 S N -0.063 115.601 115.700 -0.060 0.000 2.374 51 S HA -0.177 4.293 4.470 0.001 0.000 0.227 51 S C 1.731 176.174 174.600 -0.262 0.000 1.037 51 S CA 1.647 59.730 58.200 -0.195 0.000 1.024 51 S CB -0.412 62.589 63.200 -0.331 0.000 0.861 51 S HN 0.381 nan 8.310 nan 0.000 0.456 52 Y N 0.942 121.189 120.300 -0.088 0.000 2.231 52 Y HA 0.181 4.731 4.550 0.001 0.000 0.294 52 Y C 2.206 178.061 175.900 -0.074 0.000 1.120 52 Y CA 0.193 58.243 58.100 -0.084 0.000 1.141 52 Y CB -0.522 37.868 38.460 -0.116 0.000 1.022 52 Y HN 0.141 nan 8.280 nan 0.000 0.523 53 I N 0.233 120.845 120.570 0.069 0.000 2.163 53 I HA -0.330 3.841 4.170 0.001 0.000 0.243 53 I C 1.727 177.862 176.117 0.030 0.000 1.085 53 I CA 1.625 62.944 61.300 0.031 0.000 1.347 53 I CB -0.379 37.623 38.000 0.004 0.000 1.044 53 I HN 0.188 nan 8.210 nan 0.000 0.408 54 D N 1.042 121.449 120.400 0.012 0.000 2.182 54 D HA -0.173 4.468 4.640 0.001 0.000 0.201 54 D C 1.934 178.236 176.300 0.003 0.000 0.986 54 D CA 1.272 55.277 54.000 0.007 0.000 0.847 54 D CB -0.148 40.647 40.800 -0.008 0.000 0.942 54 D HN 0.398 nan 8.370 nan 0.000 0.467 55 K N -0.966 119.431 120.400 -0.005 0.000 2.404 55 K HA 0.248 4.568 4.320 0.001 0.000 0.194 55 K C 1.239 177.850 176.600 0.019 0.000 1.023 55 K CA 0.513 56.798 56.287 -0.004 0.000 1.094 55 K CB 0.850 33.333 32.500 -0.030 0.000 0.841 55 K HN 0.108 nan 8.250 nan 0.000 0.523 56 G N 1.927 110.747 108.800 0.034 0.000 2.176 56 G HA2 -0.277 3.683 3.960 0.001 0.000 0.253 56 G HA3 -0.277 3.683 3.960 0.001 0.000 0.253 56 G C -0.280 174.653 174.900 0.056 0.000 0.979 56 G CA 0.062 45.188 45.100 0.043 0.000 0.641 56 G HN 0.389 nan 8.290 nan 0.000 0.530 57 E N -0.279 119.965 120.200 0.075 0.000 2.280 57 E HA 0.607 4.958 4.350 0.001 0.000 0.264 57 E C 0.718 177.382 176.600 0.107 0.000 1.064 57 E CA -0.869 55.591 56.400 0.101 0.000 0.900 57 E CB 1.074 30.859 29.700 0.142 0.000 1.123 57 E HN 0.261 nan 8.360 nan 0.000 0.418 58 L N 1.727 122.991 121.223 0.069 0.000 2.416 58 L HA 0.110 4.451 4.340 0.001 0.000 0.272 58 L C -0.105 176.684 176.870 -0.134 0.000 1.161 58 L CA -0.509 54.335 54.840 0.007 0.000 0.845 58 L CB 0.451 42.510 42.059 -0.000 0.000 1.119 58 L HN 0.261 nan 8.230 nan 0.000 0.464 59 V N 4.231 124.006 119.914 -0.231 0.000 2.686 59 V HA 0.107 4.227 4.120 0.001 0.000 0.295 59 V C -1.833 174.002 176.094 -0.432 0.000 1.055 59 V CA -1.318 60.638 62.300 -0.574 0.000 1.050 59 V CB 0.739 32.215 31.823 -0.578 0.000 0.984 59 V HN 0.672 nan 8.190 nan 0.000 0.482 60 P HA -0.024 nan 4.420 nan 0.000 0.263 60 P C 0.360 177.598 177.300 -0.103 0.000 1.175 60 P CA 0.235 63.160 63.100 -0.291 0.000 0.761 60 P CB 0.398 31.932 31.700 -0.277 0.000 0.794 61 D N 2.212 122.585 120.400 -0.045 0.000 2.133 61 D HA -0.201 4.439 4.640 0.001 0.000 0.195 61 D C 1.614 177.941 176.300 0.045 0.000 0.997 61 D CA 1.357 55.370 54.000 0.022 0.000 0.840 61 D CB -0.226 40.576 40.800 0.003 0.000 0.947 61 D HN 0.625 nan 8.370 nan 0.000 0.452 62 E N 0.624 120.831 120.200 0.012 0.000 2.049 62 E HA -0.193 4.157 4.350 0.001 0.000 0.198 62 E C 2.081 178.702 176.600 0.035 0.000 1.007 62 E CA 1.463 57.875 56.400 0.020 0.000 0.809 62 E CB 0.045 29.748 29.700 0.006 0.000 0.749 62 E HN 0.038 nan 8.360 nan 0.000 0.450 63 V N 0.708 120.641 119.914 0.032 0.000 2.307 63 V HA -0.246 3.874 4.120 0.001 0.000 0.245 63 V C 2.483 178.646 176.094 0.115 0.000 1.045 63 V CA 2.211 64.550 62.300 0.064 0.000 1.024 63 V CB -0.879 30.978 31.823 0.056 0.000 0.651 63 V HN 0.410 nan 8.190 nan 0.000 0.449 64 T N 0.471 115.128 114.554 0.171 0.000 2.684 64 T HA -0.150 4.201 4.350 0.001 0.000 0.267 64 T C 1.832 176.594 174.700 0.104 0.000 1.036 64 T CA 1.906 64.144 62.100 0.230 0.000 1.148 64 T CB -0.316 68.763 68.868 0.352 0.000 0.863 64 T HN 0.343 nan 8.240 nan 0.000 0.436 65 I N 1.152 121.821 120.570 0.165 0.000 2.315 65 I HA -0.083 4.087 4.170 0.001 0.000 0.248 65 I C 2.905 179.015 176.117 -0.012 0.000 1.117 65 I CA 1.158 62.538 61.300 0.133 0.000 1.404 65 I CB -0.770 37.326 38.000 0.160 0.000 1.071 65 I HN 0.315 nan 8.210 nan 0.000 0.419 66 G N 2.106 110.909 108.800 0.005 0.000 2.446 66 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 66 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 66 G C 1.677 176.543 174.900 -0.056 0.000 1.168 66 G CA 1.146 46.237 45.100 -0.015 0.000 0.771 66 G HN 0.587 nan 8.290 nan 0.000 0.551 67 I N -1.254 119.267 120.570 -0.082 0.000 2.353 67 I HA -0.023 4.148 4.170 0.001 0.000 0.248 67 I C 2.367 178.352 176.117 -0.219 0.000 1.119 67 I CA 0.720 61.941 61.300 -0.131 0.000 1.417 67 I CB -0.450 37.462 38.000 -0.147 0.000 1.078 67 I HN 0.011 nan 8.210 nan 0.000 0.421 68 V N 1.752 121.463 119.914 -0.339 0.000 2.358 68 V HA -0.252 3.869 4.120 0.001 0.000 0.246 68 V C 2.779 178.713 176.094 -0.267 0.000 1.047 68 V CA 2.328 64.346 62.300 -0.470 0.000 1.035 68 V CB -0.848 30.371 31.823 -1.007 0.000 0.658 68 V HN 0.487 nan 8.190 nan 0.000 0.452 69 K N -0.137 120.170 120.400 -0.156 0.000 2.032 69 K HA -0.249 4.072 4.320 0.001 0.000 0.209 69 K C 2.292 178.916 176.600 0.040 0.000 1.048 69 K CA 1.821 58.097 56.287 -0.018 0.000 0.927 69 K CB -0.173 32.318 32.500 -0.017 0.000 0.712 69 K HN 0.324 nan 8.250 nan 0.000 0.441 70 E N 0.693 120.877 120.200 -0.026 0.000 2.031 70 E HA -0.213 4.138 4.350 0.001 0.000 0.193 70 E C 2.128 178.684 176.600 -0.075 0.000 0.994 70 E CA 1.219 57.604 56.400 -0.025 0.000 0.800 70 E CB -0.158 29.516 29.700 -0.043 0.000 0.752 70 E HN 0.169 nan 8.360 nan 0.000 0.447 71 R N 0.820 121.244 120.500 -0.127 0.000 2.083 71 R HA -0.073 4.267 4.340 0.001 0.000 0.237 71 R C 2.457 178.634 176.300 -0.206 0.000 1.137 71 R CA 1.257 57.259 56.100 -0.163 0.000 0.951 71 R CB -0.805 29.374 30.300 -0.202 0.000 0.851 71 R HN 0.184 nan 8.270 nan 0.000 0.434 72 L N -0.422 120.656 121.223 -0.242 0.000 2.549 72 L HA 0.027 4.367 4.340 0.001 0.000 0.229 72 L C 2.008 178.610 176.870 -0.448 0.000 1.158 72 L CA 0.937 55.568 54.840 -0.349 0.000 0.842 72 L CB -0.412 41.460 42.059 -0.312 0.000 0.952 72 L HN 0.461 nan 8.230 nan 0.000 0.452 73 G N -0.494 108.077 108.800 -0.382 0.000 2.683 73 G HA2 -0.048 3.912 3.960 0.001 0.000 0.213 73 G HA3 -0.048 3.912 3.960 0.001 0.000 0.213 73 G C 0.815 175.519 174.900 -0.326 0.000 1.142 73 G CA -0.278 44.492 45.100 -0.549 0.000 0.793 73 G HN 0.227 nan 8.290 nan 0.000 0.534 74 K N 0.772 121.042 120.400 -0.216 0.000 2.286 74 K HA 0.064 4.384 4.320 0.001 0.000 0.256 74 K C 0.517 177.042 176.600 -0.125 0.000 0.999 74 K CA -0.018 56.187 56.287 -0.137 0.000 0.908 74 K CB 0.627 33.065 32.500 -0.102 0.000 0.981 74 K HN -0.033 nan 8.250 nan 0.000 0.500 75 D N 1.595 121.947 120.400 -0.080 0.000 2.219 75 D HA -0.147 4.493 4.640 0.001 0.000 0.205 75 D C 1.155 177.436 176.300 -0.033 0.000 0.970 75 D CA 1.218 55.184 54.000 -0.055 0.000 0.851 75 D CB -0.075 40.704 40.800 -0.036 0.000 0.943 75 D HN 0.589 nan 8.370 nan 0.000 0.488 76 D N 0.131 120.515 120.400 -0.027 0.000 2.350 76 D HA -0.112 4.529 4.640 0.001 0.000 0.216 76 D C 1.332 177.650 176.300 0.029 0.000 0.968 76 D CA 0.252 54.253 54.000 0.002 0.000 0.894 76 D CB -0.809 39.994 40.800 0.004 0.000 0.909 76 D HN 0.158 nan 8.370 nan 0.000 0.520 77 C N 0.769 120.078 119.300 0.015 0.000 2.754 77 C HA 0.214 4.674 4.460 0.001 0.000 0.276 77 C C 2.083 177.141 174.990 0.114 0.000 1.264 77 C CA -0.668 58.411 59.018 0.101 0.000 1.700 77 C CB -0.554 27.189 27.740 0.005 0.000 1.885 77 C HN 0.249 nan 8.230 nan 0.000 0.607 78 E N 1.637 121.862 120.200 0.041 0.000 2.097 78 E HA -0.149 4.202 4.350 0.001 0.000 0.196 78 E C 1.367 177.997 176.600 0.049 0.000 1.000 78 E CA 1.101 57.519 56.400 0.030 0.000 0.804 78 E CB -0.051 29.655 29.700 0.009 0.000 0.740 78 E HN 0.532 nan 8.360 nan 0.000 0.454 79 R N -0.296 120.232 120.500 0.048 0.000 2.700 79 R HA 0.385 4.725 4.340 0.001 0.000 0.377 79 R C 0.159 176.463 176.300 0.006 0.000 1.130 79 R CA 0.262 56.379 56.100 0.028 0.000 1.055 79 R CB 0.984 31.297 30.300 0.022 0.000 1.387 79 R HN 0.161 nan 8.270 nan 0.000 0.580 80 G N 0.981 109.788 108.800 0.011 0.000 2.334 80 G HA2 0.206 4.166 3.960 0.001 0.000 0.566 80 G HA3 0.206 4.166 3.960 0.001 0.000 0.566 80 G C -1.319 173.584 174.900 0.006 0.000 1.413 80 G CA -1.000 44.023 45.100 -0.127 0.000 0.993 80 G HN 0.115 nan 8.290 nan 0.000 0.642 81 F N -1.613 118.331 119.950 -0.010 0.000 2.769 81 F HA 0.791 5.318 4.527 0.001 0.000 0.313 81 F C -1.713 174.076 175.800 -0.018 0.000 1.146 81 F CA -1.552 56.444 58.000 -0.007 0.000 0.934 81 F CB 1.446 40.443 39.000 -0.005 0.000 1.283 81 F HN 0.712 nan 8.300 nan 0.000 0.443 82 L N 3.378 124.755 121.223 0.256 0.000 2.342 82 L HA 0.638 4.978 4.340 0.001 0.000 0.276 82 L C -1.585 175.446 176.870 0.269 0.000 0.997 82 L CA -0.728 54.194 54.840 0.135 0.000 0.838 82 L CB 1.381 43.413 42.059 -0.045 0.000 1.224 82 L HN 0.757 nan 8.230 nan 0.000 0.416 83 L N 4.477 125.886 121.223 0.309 0.000 2.305 83 L HA 0.382 4.722 4.340 0.001 0.000 0.281 83 L C -0.621 176.374 176.870 0.209 0.000 1.085 83 L CA -0.165 54.838 54.840 0.272 0.000 0.813 83 L CB 1.204 43.465 42.059 0.336 0.000 1.157 83 L HN 0.564 nan 8.230 nan 0.000 0.436 84 D N 2.639 123.167 120.400 0.214 0.000 2.505 84 D HA 0.425 5.065 4.640 0.001 0.000 0.250 84 D C 0.627 177.030 176.300 0.172 0.000 1.164 84 D CA 0.173 54.291 54.000 0.197 0.000 0.870 84 D CB 1.534 42.524 40.800 0.317 0.000 1.160 84 D HN 0.680 nan 8.370 nan 0.000 0.549 85 G N 2.976 111.871 108.800 0.159 0.000 2.157 85 G HA2 -0.209 3.751 3.960 0.001 0.000 0.248 85 G HA3 -0.209 3.751 3.960 0.001 0.000 0.248 85 G C -0.140 174.888 174.900 0.213 0.000 0.979 85 G CA 0.206 45.398 45.100 0.154 0.000 0.650 85 G HN 0.542 nan 8.290 nan 0.000 0.529 86 F N 1.943 121.930 119.950 0.061 0.000 2.588 86 F HA 0.657 5.184 4.527 0.001 0.000 0.314 86 F C -2.549 173.306 175.800 0.093 0.000 1.134 86 F CA -2.055 55.979 58.000 0.057 0.000 0.961 86 F CB 2.424 41.434 39.000 0.017 0.000 1.239 86 F HN -0.029 nan 8.300 nan 0.000 0.448 87 P HA 0.353 nan 4.420 nan 0.000 0.279 87 P C -0.985 176.123 177.300 -0.320 0.000 1.252 87 P CA -0.468 62.072 63.100 -0.933 0.000 0.811 87 P CB 1.535 32.692 31.700 -0.904 0.000 1.035 88 R N -0.856 119.480 120.500 -0.274 0.000 2.596 88 R HA 0.312 4.652 4.340 0.001 0.000 0.369 88 R C -0.129 176.101 176.300 -0.117 0.000 1.042 88 R CA -0.398 55.638 56.100 -0.107 0.000 1.120 88 R CB -0.181 30.108 30.300 -0.018 0.000 1.353 88 R HN 0.502 nan 8.270 nan 0.000 0.564 89 T N -3.826 110.609 114.554 -0.197 0.000 2.894 89 T HA 0.257 4.607 4.350 0.001 0.000 0.309 89 T C 0.830 175.365 174.700 -0.275 0.000 1.208 89 T CA -0.795 61.199 62.100 -0.178 0.000 1.016 89 T CB 2.041 70.827 68.868 -0.136 0.000 1.192 89 T HN -0.187 nan 8.240 nan 0.000 0.491 90 V N 1.569 121.327 119.914 -0.260 0.000 2.490 90 V HA -0.043 4.078 4.120 0.001 0.000 0.250 90 V C 3.048 178.916 176.094 -0.378 0.000 1.061 90 V CA 2.323 64.390 62.300 -0.389 0.000 1.064 90 V CB -1.411 30.262 31.823 -0.249 0.000 0.670 90 V HN 1.070 nan 8.190 nan 0.000 0.461 91 A N -0.644 122.036 122.820 -0.232 0.000 1.902 91 A HA -0.267 4.053 4.320 0.001 0.000 0.217 91 A C 2.195 179.665 177.584 -0.190 0.000 1.181 91 A CA 1.774 53.710 52.037 -0.168 0.000 0.623 91 A CB -0.410 18.530 19.000 -0.100 0.000 0.818 91 A HN 0.604 nan 8.150 nan 0.000 0.443 92 Q N -0.707 118.945 119.800 -0.246 0.000 2.119 92 Q HA -0.069 4.271 4.340 0.001 0.000 0.201 92 Q C 2.402 178.189 176.000 -0.355 0.000 0.972 92 Q CA 1.242 56.865 55.803 -0.299 0.000 0.847 92 Q CB -0.354 28.051 28.738 -0.555 0.000 0.903 92 Q HN 0.689 nan 8.270 nan 0.000 0.433 93 A N 1.334 123.859 122.820 -0.491 0.000 1.898 93 A HA -0.214 4.107 4.320 0.001 0.000 0.216 93 A C 1.808 179.123 177.584 -0.449 0.000 1.181 93 A CA 1.379 53.064 52.037 -0.587 0.000 0.620 93 A CB -0.313 17.930 19.000 -1.262 0.000 0.819 93 A HN 0.315 nan 8.150 nan 0.000 0.442 94 E N -0.208 119.733 120.200 -0.432 0.000 2.106 94 E HA -0.069 4.281 4.350 0.001 0.000 0.192 94 E C 2.296 178.902 176.600 0.010 0.000 0.984 94 E CA 0.851 57.193 56.400 -0.097 0.000 0.806 94 E CB -0.270 29.394 29.700 -0.060 0.000 0.750 94 E HN 0.611 nan 8.360 nan 0.000 0.458 95 A N 1.296 124.107 122.820 -0.016 0.000 1.933 95 A HA -0.157 4.163 4.320 0.001 0.000 0.218 95 A C 2.162 179.803 177.584 0.095 0.000 1.175 95 A CA 0.920 52.983 52.037 0.043 0.000 0.628 95 A CB -0.478 18.557 19.000 0.059 0.000 0.814 95 A HN 0.208 nan 8.150 nan 0.000 0.444 96 L N -0.031 121.277 121.223 0.142 0.000 2.046 96 L HA -0.148 4.192 4.340 0.001 0.000 0.208 96 L C 2.219 179.215 176.870 0.210 0.000 1.077 96 L CA 2.163 57.144 54.840 0.234 0.000 0.747 96 L CB -0.615 41.643 42.059 0.332 0.000 0.896 96 L HN 0.367 nan 8.230 nan 0.000 0.432 97 E N -0.281 120.054 120.200 0.226 0.000 2.085 97 E HA -0.290 4.061 4.350 0.001 0.000 0.194 97 E C 2.096 178.787 176.600 0.152 0.000 0.994 97 E CA 1.524 58.076 56.400 0.253 0.000 0.801 97 E CB -0.119 29.769 29.700 0.314 0.000 0.743 97 E HN 0.587 nan 8.360 nan 0.000 0.453 98 E N 0.876 121.135 120.200 0.098 0.000 2.107 98 E HA -0.074 4.276 4.350 0.001 0.000 0.191 98 E C 2.090 178.673 176.600 -0.028 0.000 0.982 98 E CA 0.636 57.057 56.400 0.036 0.000 0.809 98 E CB -0.284 29.427 29.700 0.019 0.000 0.756 98 E HN 0.221 nan 8.360 nan 0.000 0.459 99 I N 0.183 120.730 120.570 -0.039 0.000 2.179 99 I HA -0.266 3.904 4.170 0.001 0.000 0.242 99 I C 2.207 178.199 176.117 -0.209 0.000 1.088 99 I CA 0.996 62.184 61.300 -0.187 0.000 1.357 99 I CB -0.196 37.746 38.000 -0.096 0.000 1.051 99 I HN 0.175 nan 8.210 nan 0.000 0.409 100 L N 0.202 121.448 121.223 0.037 0.000 2.156 100 L HA -0.182 4.158 4.340 0.001 0.000 0.208 100 L C 2.550 179.490 176.870 0.116 0.000 1.095 100 L CA 0.985 55.922 54.840 0.161 0.000 0.770 100 L CB -0.560 41.640 42.059 0.236 0.000 0.914 100 L HN 0.272 nan 8.230 nan 0.000 0.439 101 E N 0.781 121.022 120.200 0.068 0.000 2.038 101 E HA -0.254 4.097 4.350 0.001 0.000 0.195 101 E C 1.976 178.593 176.600 0.027 0.000 1.000 101 E CA 1.563 57.997 56.400 0.057 0.000 0.803 101 E CB -0.055 29.672 29.700 0.046 0.000 0.750 101 E HN 0.277 nan 8.360 nan 0.000 0.448 102 E N -0.446 119.723 120.200 -0.052 0.000 2.085 102 E HA -0.185 4.166 4.350 0.001 0.000 0.194 102 E C 2.032 178.640 176.600 0.014 0.000 0.994 102 E CA 1.189 57.540 56.400 -0.082 0.000 0.801 102 E CB -0.457 29.110 29.700 -0.221 0.000 0.743 102 E HN 0.471 nan 8.360 nan 0.000 0.453 103 Y N -0.074 120.250 120.300 0.040 0.000 2.516 103 Y HA 0.137 4.687 4.550 0.001 0.000 0.291 103 Y C 1.686 177.614 175.900 0.048 0.000 1.131 103 Y CA 0.663 58.785 58.100 0.038 0.000 1.281 103 Y CB -0.291 38.192 38.460 0.038 0.000 1.013 103 Y HN 0.153 nan 8.280 nan 0.000 0.554 104 G N 0.907 109.825 108.800 0.196 0.000 2.212 104 G HA2 -0.294 3.666 3.960 0.001 0.000 0.255 104 G HA3 -0.294 3.666 3.960 0.001 0.000 0.255 104 G C 0.054 175.038 174.900 0.139 0.000 1.062 104 G CA 0.112 45.292 45.100 0.133 0.000 0.815 104 G HN 0.433 nan 8.290 nan 0.000 0.497 105 K N 0.534 121.045 120.400 0.184 0.000 3.146 105 K HA 0.248 4.569 4.320 0.001 0.000 0.168 105 K C -2.640 174.068 176.600 0.181 0.000 1.075 105 K CA -1.533 54.865 56.287 0.185 0.000 0.843 105 K CB 2.389 35.057 32.500 0.281 0.000 1.002 105 K HN 0.301 nan 8.250 nan 0.000 0.597 106 P HA 0.048 nan 4.420 nan 0.000 0.270 106 P C 0.165 177.419 177.300 -0.077 0.000 1.223 106 P CA -0.102 63.031 63.100 0.056 0.000 0.785 106 P CB 0.900 32.625 31.700 0.042 0.000 0.923 107 I N 1.944 122.399 120.570 -0.191 0.000 2.648 107 I HA -0.050 4.120 4.170 0.001 0.000 0.284 107 I C 1.598 177.318 176.117 -0.662 0.000 1.153 107 I CA 0.492 61.544 61.300 -0.413 0.000 1.426 107 I CB 0.109 37.830 38.000 -0.464 0.000 1.381 107 I HN 0.322 nan 8.210 nan 0.000 0.571 108 D N 4.492 124.622 120.400 -0.451 0.000 2.202 108 D HA 0.015 4.655 4.640 0.001 0.000 0.214 108 D C -0.376 175.637 176.300 -0.478 0.000 0.967 108 D CA 1.523 55.281 54.000 -0.403 0.000 0.871 108 D CB 0.370 41.046 40.800 -0.207 0.000 1.020 108 D HN 0.337 nan 8.370 nan 0.000 0.474 109 Y N -0.653 119.477 120.300 -0.284 0.000 2.524 109 Y HA 0.370 4.921 4.550 0.001 0.000 0.347 109 Y C -0.603 175.179 175.900 -0.198 0.000 1.005 109 Y CA -0.852 57.137 58.100 -0.185 0.000 1.025 109 Y CB 2.476 40.839 38.460 -0.161 0.000 1.275 109 Y HN -0.413 nan 8.280 nan 0.000 0.460 110 V N 5.253 125.199 119.914 0.054 0.000 2.340 110 V HA 0.329 4.449 4.120 0.001 0.000 0.277 110 V C -0.785 175.308 176.094 -0.003 0.000 1.017 110 V CA -0.658 61.583 62.300 -0.098 0.000 0.820 110 V CB 0.757 32.370 31.823 -0.350 0.000 1.028 110 V HN 0.466 nan 8.190 nan 0.000 0.436 111 I N 3.886 124.444 120.570 -0.020 0.000 2.312 111 I HA 0.320 4.491 4.170 0.001 0.000 0.291 111 I C 0.246 176.358 176.117 -0.008 0.000 1.031 111 I CA -0.141 61.145 61.300 -0.023 0.000 1.293 111 I CB 1.050 39.003 38.000 -0.078 0.000 1.403 111 I HN 0.541 nan 8.210 nan 0.000 0.484 112 N N 7.352 126.059 118.700 0.012 0.000 2.422 112 N HA 0.373 5.113 4.740 0.001 0.000 0.266 112 N C -0.737 174.778 175.510 0.009 0.000 1.007 112 N CA -0.349 52.715 53.050 0.024 0.000 0.941 112 N CB 0.836 39.350 38.487 0.045 0.000 1.115 112 N HN 0.444 nan 8.380 nan 0.000 0.492 113 I N 2.802 123.377 120.570 0.008 0.000 2.281 113 I HA 0.146 4.316 4.170 0.001 0.000 0.293 113 I C 0.160 176.279 176.117 0.002 0.000 1.085 113 I CA -0.432 60.868 61.300 -0.001 0.000 1.257 113 I CB 0.439 38.438 38.000 -0.001 0.000 1.430 113 I HN 0.381 nan 8.210 nan 0.000 0.489 114 E N 5.945 126.144 120.200 -0.002 0.000 2.259 114 E HA 0.486 4.836 4.350 0.001 0.000 0.281 114 E C -0.924 175.669 176.600 -0.011 0.000 1.037 114 E CA -0.387 56.012 56.400 -0.001 0.000 0.854 114 E CB 2.027 31.728 29.700 0.000 0.000 1.051 114 E HN 0.280 nan 8.360 nan 0.000 0.409 115 V N 2.908 122.816 119.914 -0.009 0.000 2.851 115 V HA 0.069 4.189 4.120 0.001 0.000 0.307 115 V C -0.201 175.886 176.094 -0.011 0.000 1.129 115 V CA -1.061 61.227 62.300 -0.020 0.000 0.932 115 V CB 2.158 33.965 31.823 -0.027 0.000 1.024 115 V HN 0.745 nan 8.190 nan 0.000 0.426 116 D N 2.945 123.335 120.400 -0.016 0.000 2.443 116 D HA 0.022 4.662 4.640 0.001 0.000 0.239 116 D C 1.006 177.306 176.300 0.000 0.000 1.136 116 D CA -0.004 53.992 54.000 -0.006 0.000 0.879 116 D CB 1.235 42.029 40.800 -0.009 0.000 1.195 116 D HN 0.684 nan 8.370 nan 0.000 0.443 117 K N 2.768 123.173 120.400 0.009 0.000 2.103 117 K HA -0.180 4.140 4.320 0.001 0.000 0.207 117 K C 1.105 177.718 176.600 0.022 0.000 1.048 117 K CA 1.440 57.736 56.287 0.016 0.000 0.930 117 K CB 0.166 32.677 32.500 0.018 0.000 0.716 117 K HN 0.455 nan 8.250 nan 0.000 0.444 118 D N 0.190 120.602 120.400 0.019 0.000 2.117 118 D HA -0.141 4.499 4.640 0.001 0.000 0.197 118 D C 1.983 178.305 176.300 0.035 0.000 0.987 118 D CA 1.164 55.181 54.000 0.028 0.000 0.829 118 D CB -0.115 40.700 40.800 0.024 0.000 0.961 118 D HN 0.081 nan 8.370 nan 0.000 0.460 119 V N 1.258 121.180 119.914 0.013 0.000 2.295 119 V HA -0.222 3.898 4.120 0.001 0.000 0.246 119 V C 2.570 178.675 176.094 0.019 0.000 1.049 119 V CA 0.987 63.283 62.300 -0.006 0.000 1.024 119 V CB -0.428 31.357 31.823 -0.063 0.000 0.648 119 V HN 0.095 nan 8.190 nan 0.000 0.447 120 L N -0.766 120.468 121.223 0.019 0.000 1.990 120 L HA -0.238 4.103 4.340 0.001 0.000 0.213 120 L C 2.438 179.351 176.870 0.071 0.000 1.072 120 L CA 2.150 57.013 54.840 0.038 0.000 0.755 120 L CB -0.832 41.246 42.059 0.031 0.000 0.889 120 L HN 0.271 nan 8.230 nan 0.000 0.432 121 M N -0.976 118.665 119.600 0.068 0.000 2.149 121 M HA -0.233 4.247 4.480 0.001 0.000 0.261 121 M C 2.075 178.446 176.300 0.118 0.000 1.064 121 M CA 1.989 57.337 55.300 0.079 0.000 1.102 121 M CB -0.514 32.123 32.600 0.062 0.000 1.369 121 M HN 0.427 nan 8.290 nan 0.000 0.408 122 E N 0.263 120.555 120.200 0.153 0.000 2.107 122 E HA -0.151 4.199 4.350 0.001 0.000 0.191 122 E C 1.914 178.754 176.600 0.401 0.000 0.982 122 E CA 0.678 57.222 56.400 0.241 0.000 0.809 122 E CB -0.376 29.490 29.700 0.277 0.000 0.756 122 E HN 0.498 nan 8.360 nan 0.000 0.459 123 R N 0.487 121.193 120.500 0.344 0.000 2.152 123 R HA 0.018 4.358 4.340 0.001 0.000 0.232 123 R C 2.322 178.842 176.300 0.367 0.000 1.117 123 R CA 1.005 57.352 56.100 0.413 0.000 0.981 123 R CB -0.156 30.249 30.300 0.175 0.000 0.870 123 R HN 0.277 nan 8.270 nan 0.000 0.451 124 L N -0.258 121.089 121.223 0.207 0.000 2.307 124 L HA -0.003 4.338 4.340 0.001 0.000 0.211 124 L C 1.654 178.564 176.870 0.068 0.000 1.099 124 L CA 0.924 55.834 54.840 0.118 0.000 0.816 124 L CB -0.092 42.016 42.059 0.081 0.000 0.952 124 L HN 0.204 nan 8.230 nan 0.000 0.455 125 T N -3.351 111.250 114.554 0.078 0.000 3.278 125 T HA 0.253 4.603 4.350 0.001 0.000 0.251 125 T C 1.010 175.684 174.700 -0.044 0.000 1.039 125 T CA 0.374 62.488 62.100 0.022 0.000 0.935 125 T CB 0.224 69.114 68.868 0.037 0.000 1.034 125 T HN 0.296 nan 8.240 nan 0.000 0.575 126 G N 0.677 109.392 108.800 -0.142 0.000 4.517 126 G HA2 0.241 4.202 3.960 0.001 0.000 0.258 126 G HA3 0.241 4.202 3.960 0.001 0.000 0.258 126 G C 0.025 174.554 174.900 -0.619 0.000 1.038 126 G CA -0.775 44.056 45.100 -0.447 0.000 0.810 126 G HN 0.491 nan 8.290 nan 0.000 0.383 127 R N 0.942 121.284 120.500 -0.264 0.000 2.404 127 R HA 0.666 5.006 4.340 0.001 0.000 0.291 127 R C -0.661 175.582 176.300 -0.096 0.000 1.025 127 R CA -0.475 55.550 56.100 -0.125 0.000 0.991 127 R CB 0.618 30.918 30.300 -0.000 0.000 1.053 127 R HN -0.084 nan 8.270 nan 0.000 0.479 128 R N 4.912 125.393 120.500 -0.032 0.000 2.575 128 R HA 0.403 4.743 4.340 0.001 0.000 0.293 128 R C -0.565 175.749 176.300 0.023 0.000 0.983 128 R CA -0.753 55.335 56.100 -0.021 0.000 0.887 128 R CB 1.464 31.783 30.300 0.032 0.000 1.184 128 R HN 0.771 nan 8.270 nan 0.000 0.445 129 I N -1.993 118.501 120.570 -0.128 0.000 2.740 129 I HA 0.521 4.691 4.170 0.001 0.000 0.303 129 I C -0.027 176.129 176.117 0.066 0.000 1.044 129 I CA -1.094 60.151 61.300 -0.092 0.000 1.064 129 I CB 2.189 40.035 38.000 -0.257 0.000 1.249 129 I HN 0.482 nan 8.210 nan 0.000 0.433 130 C N 3.855 123.260 119.300 0.175 0.000 2.585 130 C HA 0.312 4.773 4.460 0.001 0.000 0.406 130 C C 1.902 177.079 174.990 0.311 0.000 1.312 130 C CA 0.321 59.491 59.018 0.253 0.000 1.924 130 C CB 0.319 28.189 27.740 0.217 0.000 2.578 130 C HN 0.961 nan 8.230 nan 0.000 0.580 131 S N 3.414 119.299 115.700 0.309 0.000 2.607 131 S HA -0.067 4.403 4.470 0.001 0.000 0.224 131 S C 0.879 175.534 174.600 0.092 0.000 0.969 131 S CA 1.020 59.331 58.200 0.185 0.000 0.927 131 S CB 0.026 63.219 63.200 -0.012 0.000 0.772 131 S HN 1.075 nan 8.310 nan 0.000 0.533 132 V N 0.068 120.042 119.914 0.100 0.000 3.431 132 V HA 0.189 4.309 4.120 0.001 0.000 0.255 132 V C 1.482 177.610 176.094 0.057 0.000 1.403 132 V CA 0.766 63.102 62.300 0.061 0.000 1.101 132 V CB 0.523 32.374 31.823 0.047 0.000 0.891 132 V HN 0.801 nan 8.190 nan 0.000 0.446 133 C N -0.674 118.669 119.300 0.071 0.000 3.559 133 C HA 0.689 5.149 4.460 0.001 0.000 0.314 133 C C 2.089 177.099 174.990 0.034 0.000 1.419 133 C CA 0.448 59.494 59.018 0.046 0.000 1.775 133 C CB -0.080 27.687 27.740 0.046 0.000 2.430 133 C HN 1.383 nan 8.230 nan 0.000 0.686 134 G N 1.356 110.194 108.800 0.063 0.000 2.189 134 G HA2 -0.266 3.694 3.960 0.001 0.000 0.267 134 G HA3 -0.266 3.694 3.960 0.001 0.000 0.267 134 G C 0.274 175.166 174.900 -0.013 0.000 0.975 134 G CA 0.925 46.048 45.100 0.038 0.000 0.644 134 G HN 0.934 nan 8.290 nan 0.000 0.537 135 T N 1.253 115.790 114.554 -0.029 0.000 2.903 135 T HA 0.493 4.843 4.350 0.001 0.000 0.314 135 T C 1.079 175.648 174.700 -0.219 0.000 1.078 135 T CA 1.342 63.365 62.100 -0.129 0.000 1.114 135 T CB 0.408 69.174 68.868 -0.169 0.000 0.987 135 T HN 1.129 nan 8.240 nan 0.000 0.548 136 T N 1.697 116.062 114.554 -0.314 0.000 2.940 136 T HA 0.728 5.078 4.350 0.001 0.000 0.288 136 T C -1.305 173.083 174.700 -0.520 0.000 1.033 136 T CA -0.694 61.239 62.100 -0.279 0.000 1.033 136 T CB 1.068 69.874 68.868 -0.104 0.000 1.079 136 T HN 0.591 nan 8.240 nan 0.000 0.496 137 Y N -1.119 119.201 120.300 0.034 0.000 2.638 137 Y HA 0.613 5.163 4.550 0.001 0.000 0.339 137 Y C -0.114 175.842 175.900 0.093 0.000 1.084 137 Y CA -1.174 56.963 58.100 0.062 0.000 1.068 137 Y CB 1.926 40.404 38.460 0.030 0.000 1.294 137 Y HN 0.844 nan 8.280 nan 0.000 0.480 138 H N 2.001 121.195 119.070 0.207 0.000 2.840 138 H HA 0.338 4.894 4.556 0.000 0.000 0.340 138 H C 0.158 175.513 175.328 0.046 0.000 1.004 138 H CA -0.367 55.752 56.048 0.118 0.000 1.288 138 H CB 1.637 31.506 29.762 0.177 0.000 1.607 138 H HN 0.780 nan 8.280 nan 0.000 0.522 139 L N 3.702 124.821 121.223 -0.174 0.000 2.263 139 L HA -0.183 4.157 4.340 0.001 0.000 0.216 139 L C 1.472 178.330 176.870 -0.020 0.000 1.111 139 L CA 1.069 55.854 54.840 -0.092 0.000 0.773 139 L CB -0.088 41.874 42.059 -0.162 0.000 0.906 139 L HN 0.344 nan 8.230 nan 0.000 0.439 140 V N -2.565 117.404 119.914 0.092 0.000 2.854 140 V HA 0.001 4.121 4.120 0.001 0.000 0.236 140 V C 1.642 177.668 176.094 -0.114 0.000 1.157 140 V CA 0.509 62.738 62.300 -0.119 0.000 1.187 140 V CB -0.186 31.363 31.823 -0.457 0.000 0.949 140 V HN 0.090 nan 8.190 nan 0.000 0.488 141 F N 0.795 120.834 119.950 0.149 0.000 2.512 141 F HA 0.244 4.771 4.527 0.000 0.000 0.296 141 F C 1.134 176.966 175.800 0.053 0.000 1.110 141 F CA 0.676 58.659 58.000 -0.027 0.000 1.446 141 F CB -0.176 38.664 39.000 -0.267 0.000 1.092 141 F HN 0.312 nan 8.300 nan 0.000 0.554 142 N N -0.119 118.756 118.700 0.293 0.000 2.805 142 N HA 0.137 4.878 4.740 0.001 0.000 0.216 142 N C -3.144 172.526 175.510 0.267 0.000 1.447 142 N CA -1.479 51.717 53.050 0.243 0.000 0.785 142 N CB 0.714 39.334 38.487 0.222 0.000 1.458 142 N HN -0.219 nan 8.380 nan 0.000 0.547 143 P HA 0.299 nan 4.420 nan 0.000 0.274 143 P C -2.664 174.658 177.300 0.037 0.000 1.231 143 P CA -0.842 62.317 63.100 0.098 0.000 0.790 143 P CB 0.415 32.138 31.700 0.037 0.000 0.951 144 P HA 0.088 nan 4.420 nan 0.000 0.275 144 P C 0.943 178.144 177.300 -0.165 0.000 1.228 144 P CA -0.297 62.567 63.100 -0.394 0.000 0.786 144 P CB 0.993 32.257 31.700 -0.727 0.000 0.927 145 K N 1.076 121.412 120.400 -0.106 0.000 2.113 145 K HA -0.060 4.261 4.320 0.001 0.000 0.208 145 K C 0.123 176.685 176.600 -0.065 0.000 1.047 145 K CA 1.191 57.447 56.287 -0.052 0.000 0.928 145 K CB -0.732 31.753 32.500 -0.024 0.000 0.716 145 K HN 0.306 nan 8.250 nan 0.000 0.446 146 T N 4.115 118.611 114.554 -0.096 0.000 2.833 146 T HA 0.263 4.614 4.350 0.001 0.000 0.297 146 T C -2.756 171.879 174.700 -0.109 0.000 1.015 146 T CA -1.738 60.313 62.100 -0.080 0.000 0.963 146 T CB 1.805 70.636 68.868 -0.063 0.000 0.955 146 T HN 0.116 nan 8.240 nan 0.000 0.449 147 P HA 0.079 nan 4.420 nan 0.000 0.261 147 P C 1.048 178.300 177.300 -0.080 0.000 1.173 147 P CA 0.870 63.917 63.100 -0.089 0.000 0.760 147 P CB 0.418 32.082 31.700 -0.059 0.000 0.783 148 G N 2.740 111.487 108.800 -0.089 0.000 2.225 148 G HA2 -0.233 3.727 3.960 0.001 0.000 0.254 148 G HA3 -0.233 3.727 3.960 0.001 0.000 0.254 148 G C 0.154 175.023 174.900 -0.051 0.000 0.988 148 G CA 0.324 45.392 45.100 -0.053 0.000 0.625 148 G HN 0.786 nan 8.290 nan 0.000 0.527 149 I N -2.156 118.357 120.570 -0.095 0.000 2.689 149 I HA 0.707 4.877 4.170 0.001 0.000 0.299 149 I C 0.582 176.620 176.117 -0.133 0.000 1.059 149 I CA -1.452 59.805 61.300 -0.070 0.000 1.055 149 I CB 1.880 39.854 38.000 -0.043 0.000 1.243 149 I HN 0.197 nan 8.210 nan 0.000 0.425 150 C N 5.114 124.397 119.300 -0.027 0.000 2.648 150 C HA 0.137 4.598 4.460 0.001 0.000 0.419 150 C C 1.514 176.531 174.990 0.044 0.000 1.352 150 C CA 0.306 59.359 59.018 0.057 0.000 1.816 150 C CB -0.401 27.456 27.740 0.195 0.000 2.598 150 C HN 0.975 nan 8.230 nan 0.000 0.598 151 D N 2.580 123.029 120.400 0.082 0.000 2.123 151 D HA -0.112 4.528 4.640 0.001 0.000 0.196 151 D C 1.913 178.265 176.300 0.087 0.000 0.992 151 D CA 1.652 55.698 54.000 0.077 0.000 0.833 151 D CB 0.088 40.974 40.800 0.143 0.000 0.954 151 D HN 0.711 nan 8.370 nan 0.000 0.455 152 K N 0.114 120.588 120.400 0.123 0.000 1.968 152 K HA -0.108 4.212 4.320 0.001 0.000 0.215 152 K C 1.647 178.282 176.600 0.059 0.000 1.040 152 K CA 1.672 58.008 56.287 0.082 0.000 0.959 152 K CB -0.223 32.327 32.500 0.082 0.000 0.740 152 K HN 0.217 nan 8.250 nan 0.000 0.443 153 D N -1.709 118.729 120.400 0.063 0.000 2.333 153 D HA 0.063 4.703 4.640 0.001 0.000 0.208 153 D C 0.963 177.286 176.300 0.038 0.000 0.984 153 D CA 0.704 54.731 54.000 0.046 0.000 0.873 153 D CB 0.347 41.175 40.800 0.046 0.000 0.935 153 D HN 0.460 nan 8.370 nan 0.000 0.521 154 G N -0.520 108.306 108.800 0.043 0.000 2.141 154 G HA2 -0.138 3.823 3.960 0.001 0.000 0.242 154 G HA3 -0.138 3.823 3.960 0.001 0.000 0.242 154 G C 0.618 175.534 174.900 0.027 0.000 0.982 154 G CA -0.125 44.990 45.100 0.025 0.000 0.662 154 G HN 0.753 nan 8.290 nan 0.000 0.527 155 G N -0.490 108.339 108.800 0.047 0.000 2.606 155 G HA2 0.503 4.463 3.960 0.001 0.000 0.252 155 G HA3 0.503 4.463 3.960 0.001 0.000 0.252 155 G C 0.089 175.022 174.900 0.055 0.000 1.206 155 G CA -0.275 44.854 45.100 0.049 0.000 0.861 155 G HN 0.460 nan 8.290 nan 0.000 0.561 156 E N -0.373 119.857 120.200 0.050 0.000 2.360 156 E HA 0.159 4.510 4.350 0.001 0.000 0.269 156 E C -0.060 176.616 176.600 0.127 0.000 1.022 156 E CA 0.016 56.451 56.400 0.057 0.000 0.887 156 E CB 1.159 30.881 29.700 0.036 0.000 0.990 156 E HN 0.211 nan 8.360 nan 0.000 0.426 157 L N 3.922 125.215 121.223 0.116 0.000 2.334 157 L HA 0.355 4.695 4.340 0.001 0.000 0.277 157 L C -0.301 176.710 176.870 0.234 0.000 1.075 157 L CA -0.694 54.251 54.840 0.175 0.000 0.804 157 L CB -0.008 42.096 42.059 0.075 0.000 1.174 157 L HN 0.557 nan 8.230 nan 0.000 0.438 158 Y N 0.216 120.540 120.300 0.040 0.000 2.665 158 Y HA 0.523 5.073 4.550 0.001 0.000 0.336 158 Y C -0.714 175.203 175.900 0.028 0.000 1.085 158 Y CA -1.574 56.541 58.100 0.025 0.000 1.096 158 Y CB 1.169 39.643 38.460 0.022 0.000 1.301 158 Y HN 0.514 nan 8.280 nan 0.000 0.493 159 Q N 2.328 122.138 119.800 0.018 0.000 2.303 159 Q HA 0.365 4.706 4.340 0.001 0.000 0.257 159 Q C -0.611 175.317 176.000 -0.121 0.000 0.941 159 Q CA -0.755 54.991 55.803 -0.095 0.000 0.931 159 Q CB 0.874 29.607 28.738 -0.008 0.000 1.215 159 Q HN 0.796 nan 8.270 nan 0.000 0.437 160 R N 2.122 122.466 120.500 -0.261 0.000 2.585 160 R HA -0.032 4.308 4.340 0.001 0.000 0.275 160 R C 0.967 177.280 176.300 0.021 0.000 1.018 160 R CA 0.615 56.630 56.100 -0.142 0.000 1.072 160 R CB 0.525 30.747 30.300 -0.129 0.000 0.953 160 R HN 0.904 nan 8.270 nan 0.000 0.419 161 A N 3.306 126.189 122.820 0.105 0.000 1.948 161 A HA -0.213 4.107 4.320 0.001 0.000 0.220 161 A C 1.296 178.910 177.584 0.051 0.000 1.177 161 A CA 1.978 54.067 52.037 0.086 0.000 0.636 161 A CB -0.302 18.757 19.000 0.098 0.000 0.815 161 A HN 0.901 nan 8.150 nan 0.000 0.449 162 D N -0.879 119.548 120.400 0.046 0.000 2.349 162 D HA -0.020 4.620 4.640 0.001 0.000 0.224 162 D C 0.097 176.414 176.300 0.028 0.000 1.029 162 D CA 0.455 54.477 54.000 0.036 0.000 0.879 162 D CB -0.390 40.436 40.800 0.043 0.000 0.906 162 D HN 0.253 nan 8.370 nan 0.000 0.528 163 D N 0.565 120.976 120.400 0.018 0.000 2.328 163 D HA -0.013 4.628 4.640 0.001 0.000 0.226 163 D C -0.010 176.299 176.300 0.015 0.000 1.066 163 D CA -0.041 53.967 54.000 0.012 0.000 0.861 163 D CB -0.436 40.359 40.800 -0.009 0.000 0.912 163 D HN 0.501 nan 8.370 nan 0.000 0.521 164 N N 0.081 118.792 118.700 0.018 0.000 2.513 164 N HA -0.031 4.710 4.740 0.001 0.000 0.268 164 N C 0.947 176.468 175.510 0.019 0.000 1.180 164 N CA -0.235 52.825 53.050 0.017 0.000 0.948 164 N CB 1.120 39.618 38.487 0.018 0.000 1.083 164 N HN -0.147 nan 8.380 nan 0.000 0.455 165 E N 0.795 121.005 120.200 0.018 0.000 2.113 165 E HA -0.434 3.917 4.350 0.001 0.000 0.210 165 E C 1.251 177.863 176.600 0.020 0.000 1.040 165 E CA 2.000 58.412 56.400 0.020 0.000 0.847 165 E CB -0.022 29.689 29.700 0.018 0.000 0.755 165 E HN 0.880 nan 8.360 nan 0.000 0.459 166 E N -0.975 119.235 120.200 0.017 0.000 2.077 166 E HA -0.175 4.176 4.350 0.001 0.000 0.193 166 E C 1.851 178.462 176.600 0.018 0.000 0.989 166 E CA 1.775 58.184 56.400 0.016 0.000 0.800 166 E CB 0.053 29.760 29.700 0.012 0.000 0.746 166 E HN 0.224 nan 8.360 nan 0.000 0.452 167 T N 0.120 114.685 114.554 0.019 0.000 2.904 167 T HA -0.060 4.291 4.350 0.001 0.000 0.267 167 T C 1.869 176.586 174.700 0.027 0.000 1.059 167 T CA 0.839 62.952 62.100 0.022 0.000 1.137 167 T CB 0.017 68.899 68.868 0.023 0.000 0.879 167 T HN 0.016 nan 8.240 nan 0.000 0.467 168 V N 1.500 121.431 119.914 0.028 0.000 2.407 168 V HA -0.168 3.953 4.120 0.001 0.000 0.248 168 V C 2.712 178.825 176.094 0.032 0.000 1.055 168 V CA 1.885 64.205 62.300 0.033 0.000 1.049 168 V CB -0.685 31.159 31.823 0.036 0.000 0.662 168 V HN 0.514 nan 8.190 nan 0.000 0.455 169 S N -0.147 115.570 115.700 0.028 0.000 2.348 169 S HA -0.271 4.200 4.470 0.001 0.000 0.221 169 S C 2.130 176.745 174.600 0.025 0.000 1.033 169 S CA 2.144 60.359 58.200 0.025 0.000 1.010 169 S CB -0.246 62.967 63.200 0.022 0.000 0.891 169 S HN 0.493 nan 8.310 nan 0.000 0.442 170 K N 1.119 121.533 120.400 0.024 0.000 2.063 170 K HA 0.005 4.325 4.320 0.001 0.000 0.208 170 K C 2.255 178.873 176.600 0.030 0.000 1.048 170 K CA 1.529 57.831 56.287 0.025 0.000 0.928 170 K CB -0.421 32.092 32.500 0.023 0.000 0.713 170 K HN 0.378 nan 8.250 nan 0.000 0.442 171 R N -0.170 120.350 120.500 0.034 0.000 2.081 171 R HA -0.040 4.300 4.340 0.001 0.000 0.235 171 R C 2.396 178.718 176.300 0.036 0.000 1.131 171 R CA 1.670 57.794 56.100 0.039 0.000 0.960 171 R CB -0.449 29.877 30.300 0.043 0.000 0.856 171 R HN 0.175 nan 8.270 nan 0.000 0.436 172 L N 0.394 121.637 121.223 0.034 0.000 2.083 172 L HA -0.190 4.150 4.340 0.001 0.000 0.209 172 L C 2.648 179.534 176.870 0.027 0.000 1.083 172 L CA 1.391 56.250 54.840 0.031 0.000 0.752 172 L CB -0.410 41.667 42.059 0.030 0.000 0.899 172 L HN 0.337 nan 8.230 nan 0.000 0.433 173 E N 0.107 120.322 120.200 0.025 0.000 2.047 173 E HA -0.181 4.169 4.350 0.001 0.000 0.191 173 E C 2.262 178.875 176.600 0.021 0.000 0.987 173 E CA 1.331 57.744 56.400 0.021 0.000 0.799 173 E CB 0.131 29.842 29.700 0.020 0.000 0.752 173 E HN 0.217 nan 8.360 nan 0.000 0.449 174 V N 1.615 121.544 119.914 0.025 0.000 2.324 174 V HA -0.296 3.824 4.120 0.001 0.000 0.250 174 V C 1.689 177.796 176.094 0.022 0.000 1.060 174 V CA 2.363 64.678 62.300 0.025 0.000 1.042 174 V CB -0.667 31.176 31.823 0.033 0.000 0.650 174 V HN 0.318 nan 8.190 nan 0.000 0.450 175 N N -1.067 117.649 118.700 0.026 0.000 2.368 175 N HA 0.054 4.795 4.740 0.001 0.000 0.176 175 N C 1.766 177.288 175.510 0.021 0.000 1.021 175 N CA 0.724 53.789 53.050 0.025 0.000 0.888 175 N CB -0.171 38.337 38.487 0.034 0.000 0.995 175 N HN 0.363 nan 8.380 nan 0.000 0.437 176 M N 0.941 120.553 119.600 0.021 0.000 2.117 176 M HA -0.160 4.321 4.480 0.001 0.000 0.262 176 M C 1.665 177.973 176.300 0.014 0.000 1.065 176 M CA 1.403 56.714 55.300 0.018 0.000 1.114 176 M CB -0.291 32.319 32.600 0.018 0.000 1.361 176 M HN 0.173 nan 8.290 nan 0.000 0.408 177 K N -0.556 119.851 120.400 0.011 0.000 2.555 177 K HA -0.081 4.239 4.320 0.001 0.000 0.193 177 K C 1.197 177.798 176.600 0.002 0.000 1.032 177 K CA 0.748 57.040 56.287 0.007 0.000 1.004 177 K CB 0.015 32.519 32.500 0.007 0.000 0.804 177 K HN 0.355 nan 8.250 nan 0.000 0.496 178 Q N 0.464 120.264 119.800 0.001 0.000 2.281 178 Q HA 0.074 4.414 4.340 0.001 0.000 0.215 178 Q C 1.254 177.251 176.000 -0.006 0.000 0.867 178 Q CA 0.528 56.325 55.803 -0.011 0.000 0.940 178 Q CB 0.775 29.503 28.738 -0.016 0.000 1.111 178 Q HN 0.331 nan 8.270 nan 0.000 0.513 179 T N 1.435 115.994 114.554 0.008 0.000 2.595 179 T HA -0.180 4.171 4.350 0.001 0.000 0.264 179 T C 1.740 176.454 174.700 0.023 0.000 1.058 179 T CA 1.200 63.313 62.100 0.021 0.000 1.166 179 T CB -0.038 68.846 68.868 0.026 0.000 0.863 179 T HN 0.115 nan 8.240 nan 0.000 0.415 180 Q N 0.677 120.487 119.800 0.017 0.000 2.047 180 Q HA -0.134 4.206 4.340 0.001 0.000 0.211 180 Q C -0.309 175.702 176.000 0.017 0.000 1.005 180 Q CA 2.253 58.067 55.803 0.018 0.000 0.866 180 Q CB -1.624 27.120 28.738 0.010 0.000 0.938 180 Q HN 0.411 nan 8.270 nan 0.000 0.414 181 P HA -0.151 nan 4.420 nan 0.000 0.218 181 P C 1.607 178.904 177.300 -0.005 0.000 1.148 181 P CA 0.960 64.058 63.100 -0.004 0.000 0.822 181 P CB -0.085 31.599 31.700 -0.027 0.000 0.784 182 L N -0.550 120.665 121.223 -0.014 0.000 2.044 182 L HA -0.038 4.302 4.340 0.001 0.000 0.205 182 L C 2.694 179.625 176.870 0.102 0.000 1.075 182 L CA 1.489 56.320 54.840 -0.015 0.000 0.747 182 L CB -1.353 40.714 42.059 0.013 0.000 0.903 182 L HN -0.193 nan 8.230 nan 0.000 0.435 183 L N -0.717 120.572 121.223 0.111 0.000 2.083 183 L HA -0.227 4.113 4.340 0.001 0.000 0.209 183 L C 2.205 179.142 176.870 0.112 0.000 1.083 183 L CA 1.660 56.583 54.840 0.139 0.000 0.752 183 L CB -0.694 41.419 42.059 0.090 0.000 0.899 183 L HN 0.367 nan 8.230 nan 0.000 0.433 184 D N -0.095 120.346 120.400 0.069 0.000 2.117 184 D HA -0.260 4.380 4.640 0.001 0.000 0.198 184 D C 2.044 178.355 176.300 0.018 0.000 0.982 184 D CA 1.009 55.030 54.000 0.035 0.000 0.828 184 D CB -0.043 40.770 40.800 0.022 0.000 0.967 184 D HN 0.206 nan 8.370 nan 0.000 0.464 185 F N -0.256 119.603 119.950 -0.152 0.000 2.095 185 F HA -0.208 4.319 4.527 0.001 0.000 0.298 185 F C 1.584 177.214 175.800 -0.282 0.000 1.104 185 F CA 1.432 59.270 58.000 -0.270 0.000 1.232 185 F CB -0.384 38.358 39.000 -0.430 0.000 0.987 185 F HN 0.014 nan 8.300 nan 0.000 0.475 186 Y N -0.702 119.690 120.300 0.153 0.000 2.457 186 Y HA -0.036 4.515 4.550 0.001 0.000 0.292 186 Y C 2.870 178.701 175.900 -0.115 0.000 1.125 186 Y CA 1.022 59.125 58.100 0.004 0.000 1.254 186 Y CB -1.156 37.413 38.460 0.181 0.000 1.012 186 Y HN 0.152 nan 8.280 nan 0.000 0.555 187 S N -0.251 115.489 115.700 0.067 0.000 2.406 187 S HA -0.173 4.298 4.470 0.001 0.000 0.228 187 S C 2.088 176.635 174.600 -0.089 0.000 1.020 187 S CA 1.338 59.542 58.200 0.007 0.000 0.965 187 S CB -0.085 63.124 63.200 0.016 0.000 0.798 187 S HN 0.470 nan 8.310 nan 0.000 0.488 188 E N 1.195 121.298 120.200 -0.161 0.000 2.072 188 E HA -0.069 4.282 4.350 0.001 0.000 0.191 188 E C 1.900 178.313 176.600 -0.312 0.000 0.985 188 E CA 1.413 57.677 56.400 -0.227 0.000 0.801 188 E CB -0.226 29.305 29.700 -0.281 0.000 0.750 188 E HN 0.236 nan 8.360 nan 0.000 0.452 189 K N -0.906 119.209 120.400 -0.476 0.000 2.211 189 K HA 0.116 4.437 4.320 0.001 0.000 0.203 189 K C 1.170 177.470 176.600 -0.500 0.000 1.050 189 K CA 1.024 56.913 56.287 -0.663 0.000 0.945 189 K CB -0.160 31.605 32.500 -1.226 0.000 0.732 189 K HN 0.329 nan 8.250 nan 0.000 0.451 190 G N -0.845 107.774 108.800 -0.303 0.000 2.131 190 G HA2 -0.245 3.716 3.960 0.001 0.000 0.223 190 G HA3 -0.245 3.716 3.960 0.001 0.000 0.223 190 G C 0.375 175.290 174.900 0.026 0.000 0.990 190 G CA 0.319 45.353 45.100 -0.110 0.000 0.671 190 G HN 0.205 nan 8.290 nan 0.000 0.521 191 Y N -0.814 119.485 120.300 -0.001 0.000 2.510 191 Y HA 0.478 5.028 4.550 0.001 0.000 0.273 191 Y C 1.771 177.660 175.900 -0.019 0.000 1.119 191 Y CA -0.849 57.213 58.100 -0.063 0.000 1.286 191 Y CB -0.279 38.139 38.460 -0.069 0.000 1.061 191 Y HN 0.334 nan 8.280 nan 0.000 0.542 192 L N 1.238 122.565 121.223 0.173 0.000 2.490 192 L HA 0.432 4.772 4.340 0.001 0.000 0.274 192 L C 0.045 176.991 176.870 0.126 0.000 1.201 192 L CA -0.327 54.597 54.840 0.141 0.000 0.869 192 L CB 0.113 42.257 42.059 0.142 0.000 1.123 192 L HN 0.127 nan 8.230 nan 0.000 0.484 193 A N 5.208 128.097 122.820 0.116 0.000 2.437 193 A HA 0.620 4.940 4.320 0.001 0.000 0.293 193 A C -1.014 176.597 177.584 0.044 0.000 1.038 193 A CA -0.883 51.210 52.037 0.092 0.000 0.708 193 A CB 0.796 19.875 19.000 0.133 0.000 1.251 193 A HN 0.700 nan 8.150 nan 0.000 0.409 194 N N 0.515 119.231 118.700 0.028 0.000 2.466 194 N HA 0.663 5.403 4.740 0.001 0.000 0.294 194 N C -0.599 174.906 175.510 -0.009 0.000 1.129 194 N CA -0.196 52.861 53.050 0.013 0.000 0.931 194 N CB 2.285 40.783 38.487 0.017 0.000 1.193 194 N HN 0.913 nan 8.380 nan 0.000 0.500 195 V N -1.139 118.766 119.914 -0.016 0.000 2.888 195 V HA 0.456 4.576 4.120 0.001 0.000 0.309 195 V C -0.347 175.733 176.094 -0.023 0.000 1.114 195 V CA -1.216 61.066 62.300 -0.029 0.000 0.940 195 V CB 1.833 33.628 31.823 -0.046 0.000 1.021 195 V HN 0.597 nan 8.190 nan 0.000 0.426 196 N N 2.975 121.659 118.700 -0.026 0.000 2.415 196 N HA 0.357 5.097 4.740 0.001 0.000 0.250 196 N C 1.189 176.680 175.510 -0.032 0.000 1.127 196 N CA 0.613 53.647 53.050 -0.026 0.000 0.945 196 N CB 1.190 39.661 38.487 -0.026 0.000 1.196 196 N HN 1.051 nan 8.380 nan 0.000 0.499 197 G N 2.238 111.019 108.800 -0.032 0.000 2.744 197 G HA2 -0.135 3.825 3.960 0.001 0.000 0.211 197 G HA3 -0.135 3.825 3.960 0.001 0.000 0.211 197 G C 0.381 175.244 174.900 -0.061 0.000 1.143 197 G CA 0.109 45.186 45.100 -0.038 0.000 0.788 197 G HN 0.649 nan 8.290 nan 0.000 0.534 198 Q N 0.795 120.557 119.800 -0.063 0.000 3.181 198 Q HA 0.282 4.622 4.340 0.001 0.000 0.293 198 Q C -0.057 175.892 176.000 -0.085 0.000 1.406 198 Q CA 0.162 55.912 55.803 -0.089 0.000 1.026 198 Q CB 0.092 28.786 28.738 -0.074 0.000 1.630 198 Q HN 0.513 nan 8.270 nan 0.000 0.553 199 Q N 0.078 119.825 119.800 -0.089 0.000 2.893 199 Q HA 0.202 4.542 4.340 0.001 0.000 0.331 199 Q C -1.319 174.633 176.000 -0.081 0.000 0.893 199 Q CA -1.077 54.684 55.803 -0.070 0.000 0.783 199 Q CB 1.260 29.973 28.738 -0.042 0.000 1.440 199 Q HN 0.348 nan 8.270 nan 0.000 0.508 200 D N -0.048 120.322 120.400 -0.050 0.000 2.312 200 D HA 0.143 4.784 4.640 0.001 0.000 0.248 200 D C 1.225 177.517 176.300 -0.013 0.000 1.086 200 D CA -0.469 53.508 54.000 -0.038 0.000 0.948 200 D CB 0.764 41.558 40.800 -0.011 0.000 1.162 200 D HN 0.466 nan 8.370 nan 0.000 0.446 201 I N 0.062 120.629 120.570 -0.005 0.000 2.130 201 I HA -0.381 3.789 4.170 0.001 0.000 0.241 201 I C 2.074 178.223 176.117 0.054 0.000 1.023 201 I CA 1.827 63.136 61.300 0.015 0.000 1.293 201 I CB -1.515 36.491 38.000 0.010 0.000 1.001 201 I HN 0.426 nan 8.210 nan 0.000 0.407 202 Q N 0.769 120.601 119.800 0.054 0.000 2.096 202 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 202 Q C 1.997 178.051 176.000 0.089 0.000 0.982 202 Q CA 1.782 57.639 55.803 0.090 0.000 0.850 202 Q CB -0.318 28.457 28.738 0.061 0.000 0.901 202 Q HN 0.529 nan 8.270 nan 0.000 0.422 203 D N -1.026 119.400 120.400 0.042 0.000 2.097 203 D HA -0.108 4.532 4.640 0.001 0.000 0.197 203 D C 1.890 178.197 176.300 0.011 0.000 0.984 203 D CA 1.101 55.111 54.000 0.017 0.000 0.826 203 D CB -0.118 40.681 40.800 -0.002 0.000 0.973 203 D HN 0.093 nan 8.370 nan 0.000 0.460 204 V N 0.754 120.680 119.914 0.020 0.000 2.343 204 V HA -0.270 3.851 4.120 0.001 0.000 0.247 204 V C 2.270 178.384 176.094 0.032 0.000 1.051 204 V CA 1.379 63.687 62.300 0.012 0.000 1.036 204 V CB -0.662 31.169 31.823 0.013 0.000 0.654 204 V HN 0.170 nan 8.190 nan 0.000 0.451 205 Y N 1.196 121.473 120.300 -0.038 0.000 2.293 205 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 205 Y C 2.321 178.202 175.900 -0.032 0.000 1.137 205 Y CA 0.910 58.989 58.100 -0.035 0.000 1.202 205 Y CB -0.511 37.935 38.460 -0.022 0.000 0.990 205 Y HN 0.152 nan 8.280 nan 0.000 0.537 206 A N 0.070 122.851 122.820 -0.064 0.000 1.873 206 A HA -0.173 4.148 4.320 0.001 0.000 0.215 206 A C 1.880 179.364 177.584 -0.166 0.000 1.186 206 A CA 1.953 53.917 52.037 -0.122 0.000 0.616 206 A CB -0.815 18.167 19.000 -0.030 0.000 0.823 206 A HN 0.452 nan 8.150 nan 0.000 0.442 207 D N -0.543 119.786 120.400 -0.119 0.000 2.218 207 D HA -0.063 4.577 4.640 0.001 0.000 0.204 207 D C 1.886 178.084 176.300 -0.170 0.000 0.976 207 D CA 1.070 55.001 54.000 -0.116 0.000 0.853 207 D CB -0.156 40.598 40.800 -0.077 0.000 0.939 207 D HN 0.244 nan 8.370 nan 0.000 0.481 208 V N 0.400 120.175 119.914 -0.233 0.000 2.379 208 V HA -0.151 3.970 4.120 0.001 0.000 0.243 208 V C 2.283 178.147 176.094 -0.383 0.000 1.035 208 V CA 1.035 63.159 62.300 -0.293 0.000 1.035 208 V CB -0.268 31.397 31.823 -0.264 0.000 0.673 208 V HN 0.041 nan 8.190 nan 0.000 0.457 209 K N 2.018 122.096 120.400 -0.536 0.000 2.089 209 K HA -0.270 4.051 4.320 0.001 0.000 0.210 209 K C 1.602 178.065 176.600 -0.229 0.000 1.048 209 K CA 2.545 58.562 56.287 -0.449 0.000 0.926 209 K CB -0.816 31.374 32.500 -0.517 0.000 0.714 209 K HN 0.735 nan 8.250 nan 0.000 0.448 210 D N 0.151 120.431 120.400 -0.200 0.000 2.116 210 D HA -0.237 4.403 4.640 0.001 0.000 0.193 210 D C 1.921 178.138 176.300 -0.138 0.000 0.998 210 D CA 1.815 55.736 54.000 -0.131 0.000 0.836 210 D CB -0.528 40.208 40.800 -0.108 0.000 0.951 210 D HN 0.320 nan 8.370 nan 0.000 0.449 211 L N -0.277 120.816 121.223 -0.217 0.000 1.943 211 L HA -0.088 4.253 4.340 0.001 0.000 0.215 211 L C 1.322 178.012 176.870 -0.300 0.000 1.074 211 L CA 0.504 55.158 54.840 -0.311 0.000 0.759 211 L CB -0.754 40.972 42.059 -0.554 0.000 0.888 211 L HN 0.140 nan 8.230 nan 0.000 0.433 212 L N 0.000 121.008 121.223 -0.358 0.000 2.949 212 L HA 0.000 4.340 4.340 0.001 0.000 0.249 212 L CA 0.000 54.706 54.840 -0.224 0.000 0.813 212 L CB 0.000 41.820 42.059 -0.398 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502