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 1i6h_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.297 176.300 -0.006 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 Q N 0.607 120.405 119.800 -0.004 0.000 0.736 3 Q HA -0.212 4.128 4.340 0.000 0.000 0.306 3 Q C -0.802 175.197 176.000 -0.001 0.000 1.069 3 Q CA 1.030 56.831 55.803 -0.002 0.000 0.463 3 Q CB -1.109 27.628 28.738 -0.001 0.000 5.195 3 Q HN -0.067 nan 8.270 nan 0.000 0.371 4 E N 0.185 120.386 120.200 0.001 0.000 2.437 4 E HA 0.093 4.443 4.350 0.000 0.000 0.189 4 E C 0.893 177.496 176.600 0.005 0.000 1.054 4 E CA 0.384 56.786 56.400 0.003 0.000 0.874 4 E CB -0.315 29.387 29.700 0.003 0.000 1.011 4 E HN 0.453 nan 8.360 nan 0.000 0.474 5 N N 1.313 120.016 118.700 0.004 0.000 2.250 5 N HA -0.156 4.584 4.740 0.000 0.000 0.181 5 N C 1.631 177.146 175.510 0.008 0.000 1.017 5 N CA 0.776 53.830 53.050 0.007 0.000 0.866 5 N CB 0.379 38.870 38.487 0.005 0.000 0.985 5 N HN 0.035 nan 8.380 nan 0.000 0.429 6 E N 1.533 121.735 120.200 0.002 0.000 2.085 6 E HA -0.194 4.156 4.350 0.000 0.000 0.194 6 E C 2.136 178.737 176.600 0.001 0.000 0.994 6 E CA 1.490 57.888 56.400 -0.003 0.000 0.801 6 E CB -0.204 29.490 29.700 -0.011 0.000 0.743 6 E HN 0.539 nan 8.360 nan 0.000 0.453 7 R N 0.006 120.509 120.500 0.006 0.000 2.062 7 R HA 0.007 4.347 4.340 0.000 0.000 0.226 7 R C 2.130 178.440 176.300 0.016 0.000 1.125 7 R CA 1.401 57.508 56.100 0.012 0.000 0.966 7 R CB -0.833 29.473 30.300 0.009 0.000 0.861 7 R HN 0.052 nan 8.270 nan 0.000 0.433 8 N N 0.917 119.625 118.700 0.014 0.000 2.588 8 N HA -0.123 4.617 4.740 0.000 0.000 0.190 8 N C 1.249 176.773 175.510 0.024 0.000 1.094 8 N CA 1.020 54.080 53.050 0.016 0.000 0.921 8 N CB 0.088 38.584 38.487 0.016 0.000 0.959 8 N HN 0.490 nan 8.380 nan 0.000 0.448 9 I N -1.283 119.304 120.570 0.027 0.000 2.947 9 I HA -0.068 4.102 4.170 0.000 0.000 0.263 9 I C 2.159 178.288 176.117 0.019 0.000 1.130 9 I CA 0.064 61.386 61.300 0.037 0.000 1.448 9 I CB -0.464 37.569 38.000 0.054 0.000 1.222 9 I HN -0.042 nan 8.210 nan 0.000 0.453 10 S N 0.968 116.692 115.700 0.040 0.000 2.441 10 S HA -0.211 4.259 4.470 0.000 0.000 0.242 10 S C 2.079 176.759 174.600 0.134 0.000 1.018 10 S CA 1.685 59.962 58.200 0.129 0.000 0.988 10 S CB -0.194 63.065 63.200 0.097 0.000 0.778 10 S HN 0.307 nan 8.310 nan 0.000 0.498 11 R N -0.219 120.305 120.500 0.041 0.000 2.052 11 R HA 0.124 4.464 4.340 0.000 0.000 0.224 11 R C 2.260 178.538 176.300 -0.037 0.000 1.149 11 R CA 1.122 57.219 56.100 -0.005 0.000 0.962 11 R CB -0.811 29.486 30.300 -0.004 0.000 0.856 11 R HN 0.320 nan 8.270 nan 0.000 0.433 12 L N 0.842 122.052 121.223 -0.021 0.000 2.189 12 L HA -0.184 4.157 4.340 0.000 0.000 0.214 12 L C 1.951 178.728 176.870 -0.156 0.000 1.097 12 L CA 1.577 56.403 54.840 -0.024 0.000 0.764 12 L CB -0.507 41.565 42.059 0.023 0.000 0.900 12 L HN 0.312 nan 8.230 nan 0.000 0.436 13 W N 0.586 121.558 121.300 -0.548 0.000 2.378 13 W HA -0.142 4.518 4.660 0.000 0.000 0.313 13 W C 2.586 178.873 176.519 -0.386 0.000 1.197 13 W CA 1.747 58.516 57.345 -0.959 0.000 1.304 13 W CB -0.398 28.509 29.460 -0.921 0.000 1.148 13 W HN 0.012 nan 8.180 nan 0.000 0.494 14 R N 0.274 120.454 120.500 -0.532 0.000 2.070 14 R HA -0.115 4.225 4.340 0.000 0.000 0.233 14 R C 2.473 178.586 176.300 -0.311 0.000 1.137 14 R CA 1.765 57.496 56.100 -0.614 0.000 0.945 14 R CB -1.295 28.772 30.300 -0.389 0.000 0.845 14 R HN 0.255 nan 8.270 nan 0.000 0.430 15 A N 1.244 123.981 122.820 -0.139 0.000 1.927 15 A HA -0.251 4.069 4.320 0.000 0.000 0.220 15 A C 1.943 179.561 177.584 0.056 0.000 1.185 15 A CA 1.509 53.538 52.037 -0.013 0.000 0.639 15 A CB -0.721 18.321 19.000 0.069 0.000 0.820 15 A HN 0.323 nan 8.150 nan 0.000 0.451 16 F N 0.433 120.310 119.950 -0.122 0.000 1.997 16 F HA -0.202 4.325 4.527 0.000 0.000 0.296 16 F C 2.415 178.125 175.800 -0.150 0.000 1.160 16 F CA 2.180 60.126 58.000 -0.090 0.000 1.176 16 F CB -0.755 38.120 39.000 -0.208 0.000 0.964 16 F HN 0.304 nan 8.300 nan 0.000 0.484 17 R N -0.429 119.938 120.500 -0.221 0.000 2.196 17 R HA -0.258 4.082 4.340 0.000 0.000 0.259 17 R C 1.962 178.123 176.300 -0.232 0.000 1.154 17 R CA 2.634 58.556 56.100 -0.296 0.000 0.976 17 R CB -1.050 28.982 30.300 -0.447 0.000 0.888 17 R HN 0.392 nan 8.270 nan 0.000 0.453 18 T N -0.007 114.437 114.554 -0.183 0.000 2.770 18 T HA -0.039 4.311 4.350 0.000 0.000 0.263 18 T C 1.745 176.381 174.700 -0.108 0.000 1.039 18 T CA 1.396 63.435 62.100 -0.103 0.000 1.142 18 T CB -0.073 68.759 68.868 -0.060 0.000 0.868 18 T HN 0.108 nan 8.240 nan 0.000 0.435 19 V N 1.643 121.476 119.914 -0.134 0.000 2.867 19 V HA -0.116 4.004 4.120 0.000 0.000 0.260 19 V C 2.433 178.416 176.094 -0.185 0.000 1.099 19 V CA 1.253 63.455 62.300 -0.164 0.000 1.122 19 V CB -0.520 31.230 31.823 -0.122 0.000 0.708 19 V HN 0.336 nan 8.190 nan 0.000 0.490 20 K N 0.149 120.392 120.400 -0.263 0.000 2.067 20 K HA -0.045 4.275 4.320 0.000 0.000 0.203 20 K C 2.099 178.623 176.600 -0.127 0.000 1.048 20 K CA 1.043 57.189 56.287 -0.235 0.000 0.954 20 K CB -0.186 32.086 32.500 -0.379 0.000 0.737 20 K HN 0.554 nan 8.250 nan 0.000 0.444 21 E N 1.028 121.162 120.200 -0.110 0.000 2.058 21 E HA -0.204 4.146 4.350 0.000 0.000 0.194 21 E C 2.042 178.612 176.600 -0.051 0.000 0.997 21 E CA 1.422 57.797 56.400 -0.041 0.000 0.801 21 E CB -0.210 29.489 29.700 -0.001 0.000 0.746 21 E HN 0.190 nan 8.360 nan 0.000 0.450 22 M N 0.866 120.386 119.600 -0.134 0.000 2.082 22 M HA -0.228 4.252 4.480 0.000 0.000 0.258 22 M C 2.248 178.376 176.300 -0.286 0.000 1.071 22 M CA 1.723 56.773 55.300 -0.415 0.000 1.103 22 M CB -0.126 32.156 32.600 -0.530 0.000 1.307 22 M HN -0.004 nan 8.290 nan 0.000 0.409 23 V N 1.364 121.175 119.914 -0.171 0.000 2.332 23 V HA -0.317 3.803 4.120 0.000 0.000 0.248 23 V C 2.404 178.556 176.094 0.097 0.000 1.055 23 V CA 2.430 64.716 62.300 -0.023 0.000 1.038 23 V CB -1.277 30.495 31.823 -0.086 0.000 0.651 23 V HN 0.664 nan 8.190 nan 0.000 0.450 24 K N 0.272 120.684 120.400 0.021 0.000 2.057 24 K HA -0.224 4.096 4.320 0.000 0.000 0.207 24 K C 1.650 178.243 176.600 -0.011 0.000 1.049 24 K CA 2.141 58.438 56.287 0.017 0.000 0.931 24 K CB -0.426 32.058 32.500 -0.027 0.000 0.714 24 K HN 0.391 nan 8.250 nan 0.000 0.440 25 D N 1.045 121.433 120.400 -0.020 0.000 2.117 25 D HA -0.101 4.539 4.640 0.000 0.000 0.198 25 D C 2.010 178.265 176.300 -0.075 0.000 0.982 25 D CA 0.971 54.965 54.000 -0.010 0.000 0.828 25 D CB -0.173 40.674 40.800 0.078 0.000 0.967 25 D HN 0.295 nan 8.370 nan 0.000 0.464 26 R N 0.004 120.433 120.500 -0.119 0.000 2.200 26 R HA -0.005 4.335 4.340 0.000 0.000 0.234 26 R C 0.806 176.869 176.300 -0.394 0.000 1.127 26 R CA 1.015 56.995 56.100 -0.200 0.000 0.989 26 R CB -0.066 30.177 30.300 -0.095 0.000 0.869 26 R HN 0.208 nan 8.270 nan 0.000 0.459 27 G N -0.134 108.454 108.800 -0.354 0.000 2.978 27 G HA2 -0.176 3.784 3.960 0.000 0.000 0.193 27 G HA3 -0.176 3.784 3.960 0.000 0.000 0.193 27 G C -0.980 173.526 174.900 -0.657 0.000 1.038 27 G CA -0.857 43.978 45.100 -0.442 0.000 1.103 27 G HN 0.222 nan 8.290 nan 0.000 0.574 28 Y N -0.917 119.362 120.300 -0.035 0.000 2.544 28 Y HA 0.578 5.128 4.550 0.000 0.000 0.342 28 Y C 0.057 176.001 175.900 0.072 0.000 1.062 28 Y CA -1.401 56.709 58.100 0.016 0.000 1.023 28 Y CB 1.686 40.126 38.460 -0.033 0.000 1.308 28 Y HN 0.371 nan 8.280 nan 0.000 0.457 29 F N 5.122 125.173 119.950 0.169 0.000 2.502 29 F HA 0.530 5.057 4.527 0.000 0.000 0.371 29 F C -0.667 175.206 175.800 0.122 0.000 1.083 29 F CA -0.156 57.913 58.000 0.114 0.000 1.174 29 F CB -0.090 38.969 39.000 0.098 0.000 1.096 29 F HN 0.251 nan 8.300 nan 0.000 0.545 30 I N 6.466 126.700 120.570 -0.559 0.000 2.563 30 I HA 0.062 4.232 4.170 0.000 0.000 0.281 30 I C -0.165 175.655 176.117 -0.495 0.000 1.110 30 I CA -0.794 60.258 61.300 -0.412 0.000 1.073 30 I CB 1.701 39.635 38.000 -0.111 0.000 1.215 30 I HN 0.607 nan 8.210 nan 0.000 0.460 31 T N 0.773 114.993 114.554 -0.556 0.000 2.836 31 T HA -0.151 4.199 4.350 0.000 0.000 0.343 31 T C 0.882 175.487 174.700 -0.158 0.000 1.081 31 T CA 0.241 62.154 62.100 -0.311 0.000 1.126 31 T CB 1.116 69.915 68.868 -0.116 0.000 1.060 31 T HN 0.662 nan 8.240 nan 0.000 0.536 32 Q N 0.907 120.652 119.800 -0.091 0.000 2.119 32 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 32 Q C 2.152 178.143 176.000 -0.015 0.000 0.972 32 Q CA 2.005 57.782 55.803 -0.043 0.000 0.847 32 Q CB -0.293 28.435 28.738 -0.018 0.000 0.903 32 Q HN 0.893 nan 8.270 nan 0.000 0.433 33 E N 0.356 120.557 120.200 0.001 0.000 2.012 33 E HA -0.265 4.085 4.350 0.000 0.000 0.197 33 E C 1.872 178.499 176.600 0.045 0.000 1.007 33 E CA 1.310 57.729 56.400 0.031 0.000 0.816 33 E CB -0.319 29.406 29.700 0.042 0.000 0.762 33 E HN 0.540 nan 8.360 nan 0.000 0.451 34 E N 0.679 120.897 120.200 0.030 0.000 2.284 34 E HA -0.223 4.127 4.350 0.000 0.000 0.200 34 E C 1.803 178.424 176.600 0.035 0.000 1.008 34 E CA 1.075 57.503 56.400 0.046 0.000 0.829 34 E CB 0.180 29.887 29.700 0.010 0.000 0.744 34 E HN 0.072 nan 8.360 nan 0.000 0.491 35 V N 0.478 120.391 119.914 -0.001 0.000 2.374 35 V HA -0.096 4.024 4.120 0.000 0.000 0.241 35 V C 1.385 177.500 176.094 0.036 0.000 1.034 35 V CA 1.345 63.630 62.300 -0.024 0.000 1.037 35 V CB -0.233 31.562 31.823 -0.046 0.000 0.682 35 V HN 0.167 nan 8.190 nan 0.000 0.463 36 E N 0.960 121.193 120.200 0.054 0.000 2.352 36 E HA 0.000 4.350 4.350 0.000 0.000 0.197 36 E C 0.133 176.837 176.600 0.173 0.000 1.224 36 E CA -0.253 56.203 56.400 0.094 0.000 1.118 36 E CB -0.235 29.504 29.700 0.066 0.000 1.198 36 E HN 0.288 nan 8.360 nan 0.000 0.454 37 L N 2.899 124.261 121.223 0.231 0.000 2.530 37 L HA 0.090 4.430 4.340 0.000 0.000 0.273 37 L C -2.074 175.059 176.870 0.438 0.000 1.141 37 L CA -1.496 53.528 54.840 0.307 0.000 0.905 37 L CB 0.148 42.433 42.059 0.377 0.000 1.202 37 L HN -0.087 nan 8.230 nan 0.000 0.473 38 P HA -0.097 nan 4.420 nan 0.000 0.270 38 P C 0.670 177.815 177.300 -0.259 0.000 1.223 38 P CA -0.333 62.819 63.100 0.088 0.000 0.785 38 P CB 0.855 32.564 31.700 0.015 0.000 0.923 39 L N 1.570 122.241 121.223 -0.920 0.000 2.046 39 L HA -0.152 4.188 4.340 0.000 0.000 0.208 39 L C 2.403 178.992 176.870 -0.468 0.000 1.077 39 L CA 1.881 55.955 54.840 -1.277 0.000 0.747 39 L CB -1.150 40.050 42.059 -1.432 0.000 0.896 39 L HN 0.376 nan 8.230 nan 0.000 0.432 40 E N 0.139 120.156 120.200 -0.304 0.000 2.021 40 E HA -0.303 4.047 4.350 0.000 0.000 0.200 40 E C 1.830 178.381 176.600 -0.082 0.000 1.015 40 E CA 2.285 58.594 56.400 -0.152 0.000 0.824 40 E CB -0.279 29.355 29.700 -0.110 0.000 0.762 40 E HN 0.633 nan 8.360 nan 0.000 0.454 41 D N -0.630 119.742 120.400 -0.048 0.000 2.221 41 D HA -0.157 4.483 4.640 0.000 0.000 0.204 41 D C 1.609 177.937 176.300 0.048 0.000 0.982 41 D CA 0.739 54.743 54.000 0.007 0.000 0.857 41 D CB -0.247 40.578 40.800 0.043 0.000 0.934 41 D HN 0.157 nan 8.370 nan 0.000 0.475 42 F N 1.398 121.277 119.950 -0.118 0.000 2.206 42 F HA -0.056 4.471 4.527 0.000 0.000 0.298 42 F C 1.759 177.527 175.800 -0.053 0.000 1.090 42 F CA 1.101 59.049 58.000 -0.087 0.000 1.323 42 F CB 0.150 39.013 39.000 -0.228 0.000 1.028 42 F HN -0.218 nan 8.300 nan 0.000 0.492 43 K N 0.188 120.605 120.400 0.029 0.000 2.097 43 K HA -0.011 4.309 4.320 0.000 0.000 0.205 43 K C 2.028 178.563 176.600 -0.108 0.000 1.050 43 K CA 1.012 57.275 56.287 -0.041 0.000 0.938 43 K CB -0.445 32.043 32.500 -0.020 0.000 0.718 43 K HN 0.269 nan 8.250 nan 0.000 0.442 44 A N 1.169 123.936 122.820 -0.090 0.000 2.248 44 A HA -0.104 4.216 4.320 0.000 0.000 0.210 44 A C 1.799 179.293 177.584 -0.151 0.000 1.174 44 A CA 1.164 53.142 52.037 -0.099 0.000 0.750 44 A CB -0.162 18.797 19.000 -0.067 0.000 0.780 44 A HN 0.223 nan 8.150 nan 0.000 0.478 45 K N -2.959 117.311 120.400 -0.216 0.000 2.550 45 K HA 0.186 4.507 4.320 0.000 0.000 0.205 45 K C 0.139 176.354 176.600 -0.643 0.000 1.429 45 K CA 0.209 56.263 56.287 -0.389 0.000 0.997 45 K CB 0.519 32.794 32.500 -0.375 0.000 1.328 45 K HN 0.354 nan 8.250 nan 0.000 0.546 46 Y N -0.278 119.660 120.300 -0.603 0.000 2.527 46 Y HA 0.298 4.848 4.550 0.000 0.000 0.247 46 Y C 0.703 176.358 175.900 -0.408 0.000 1.138 46 Y CA -0.858 56.883 58.100 -0.597 0.000 1.228 46 Y CB 0.163 38.041 38.460 -0.970 0.000 1.252 46 Y HN -0.020 nan 8.280 nan 0.000 0.531 47 C N 0.892 120.078 119.300 -0.191 0.000 2.596 47 C HA 0.376 4.836 4.460 0.000 0.000 0.372 47 C C 0.715 175.648 174.990 -0.094 0.000 1.881 47 C CA -0.286 58.670 59.018 -0.105 0.000 1.902 47 C CB 0.690 28.388 27.740 -0.071 0.000 1.922 47 C HN 0.542 nan 8.230 nan 0.000 0.495 48 D N -0.784 119.579 120.400 -0.062 0.000 2.758 48 D HA 0.175 4.815 4.640 0.000 0.000 0.262 48 D C 0.766 177.038 176.300 -0.047 0.000 1.113 48 D CA 0.167 54.134 54.000 -0.055 0.000 1.114 48 D CB 0.597 41.374 40.800 -0.038 0.000 1.363 48 D HN 0.491 nan 8.370 nan 0.000 0.617 49 S N -0.758 114.919 115.700 -0.038 0.000 2.419 49 S HA -0.199 4.271 4.470 0.000 0.000 0.233 49 S C 1.808 176.392 174.600 -0.026 0.000 1.016 49 S CA 1.131 59.311 58.200 -0.033 0.000 0.974 49 S CB -0.391 62.792 63.200 -0.027 0.000 0.786 49 S HN 0.450 nan 8.310 nan 0.000 0.492 50 M N 1.325 120.911 119.600 -0.023 0.000 2.501 50 M HA 0.360 4.840 4.480 0.000 0.000 0.261 50 M C 1.383 177.672 176.300 -0.017 0.000 1.129 50 M CA 1.022 56.312 55.300 -0.017 0.000 1.126 50 M CB 0.019 32.612 32.600 -0.012 0.000 1.359 50 M HN 0.544 nan 8.290 nan 0.000 0.471 51 G N 0.600 109.388 108.800 -0.020 0.000 2.164 51 G HA2 -0.138 3.822 3.960 0.000 0.000 0.154 51 G HA3 -0.138 3.822 3.960 0.000 0.000 0.154 51 G C -0.100 174.796 174.900 -0.008 0.000 1.014 51 G CA -0.392 44.697 45.100 -0.017 0.000 0.683 51 G HN 0.421 nan 8.290 nan 0.000 0.500 52 R N 1.254 121.749 120.500 -0.008 0.000 2.532 52 R HA 0.520 4.860 4.340 0.000 0.000 0.295 52 R C -2.412 173.886 176.300 -0.003 0.000 0.968 52 R CA -1.876 54.225 56.100 0.001 0.000 0.916 52 R CB 1.949 32.250 30.300 0.002 0.000 1.124 52 R HN 0.121 nan 8.270 nan 0.000 0.463 53 P HA -0.050 nan 4.420 nan 0.000 0.269 53 P C -0.941 176.351 177.300 -0.012 0.000 1.209 53 P CA -0.034 63.070 63.100 0.006 0.000 0.776 53 P CB 0.869 32.604 31.700 0.059 0.000 0.876 54 Q N 2.749 122.527 119.800 -0.037 0.000 2.721 54 Q HA 0.189 4.529 4.340 0.000 0.000 0.257 54 Q C 1.339 177.326 176.000 -0.021 0.000 1.070 54 Q CA -0.423 55.364 55.803 -0.026 0.000 0.910 54 Q CB 0.792 29.503 28.738 -0.045 0.000 1.163 54 Q HN 0.473 nan 8.270 nan 0.000 0.501 55 R N 0.562 121.055 120.500 -0.011 0.000 2.119 55 R HA -0.185 4.155 4.340 0.000 0.000 0.246 55 R C 1.434 177.760 176.300 0.044 0.000 1.146 55 R CA 1.479 57.567 56.100 -0.020 0.000 0.962 55 R CB 0.121 30.450 30.300 0.050 0.000 0.863 55 R HN 0.295 nan 8.270 nan 0.000 0.442 56 K N 0.215 120.664 120.400 0.082 0.000 2.442 56 K HA -0.115 4.205 4.320 0.000 0.000 0.198 56 K C 1.885 178.558 176.600 0.122 0.000 1.044 56 K CA 0.842 57.207 56.287 0.129 0.000 0.948 56 K CB -0.044 32.524 32.500 0.113 0.000 0.762 56 K HN 0.271 nan 8.250 nan 0.000 0.472 57 M N 0.012 119.651 119.600 0.065 0.000 2.514 57 M HA -0.002 4.478 4.480 0.000 0.000 0.258 57 M C 1.604 177.962 176.300 0.098 0.000 1.119 57 M CA 0.860 56.177 55.300 0.028 0.000 1.111 57 M CB 0.223 32.778 32.600 -0.075 0.000 1.390 57 M HN 0.111 nan 8.290 nan 0.000 0.475 58 M N -0.345 119.339 119.600 0.139 0.000 2.115 58 M HA 0.010 4.490 4.480 0.000 0.000 0.261 58 M C 0.745 177.216 176.300 0.285 0.000 1.079 58 M CA 0.346 55.725 55.300 0.132 0.000 1.143 58 M CB -0.428 31.815 32.600 -0.595 0.000 1.332 58 M HN 0.000 nan 8.290 nan 0.000 0.421 59 S N 2.545 118.438 115.700 0.322 0.000 4.004 59 S HA -0.087 4.383 4.470 0.000 0.000 0.480 59 S C -0.373 174.242 174.600 0.025 0.000 1.098 59 S CA 0.419 58.744 58.200 0.209 0.000 1.033 59 S CB -1.235 62.087 63.200 0.205 0.000 0.714 59 S HN 0.365 nan 8.310 nan 0.000 0.501 60 F N 0.462 120.136 119.950 -0.460 0.000 2.640 60 F HA 0.715 5.242 4.527 0.000 0.000 0.324 60 F C -0.506 174.988 175.800 -0.510 0.000 1.077 60 F CA -1.490 56.317 58.000 -0.322 0.000 0.965 60 F CB 1.519 40.529 39.000 0.017 0.000 1.351 60 F HN 0.369 nan 8.300 nan 0.000 0.487 61 Q N 1.889 121.589 119.800 -0.166 0.000 2.342 61 Q HA 0.758 5.098 4.340 0.000 0.000 0.267 61 Q C -1.861 173.995 176.000 -0.240 0.000 1.038 61 Q CA -1.071 54.642 55.803 -0.150 0.000 0.832 61 Q CB 2.183 31.154 28.738 0.389 0.000 1.323 61 Q HN 1.080 nan 8.270 nan 0.000 0.448 62 A N 3.866 126.437 122.820 -0.415 0.000 2.449 62 A HA 0.669 4.989 4.320 0.000 0.000 0.302 62 A C -1.312 176.143 177.584 -0.214 0.000 1.048 62 A CA -0.801 51.093 52.037 -0.238 0.000 0.708 62 A CB 1.634 20.436 19.000 -0.330 0.000 1.274 62 A HN 0.838 nan 8.150 nan 0.000 0.410 63 N N 0.769 119.502 118.700 0.054 0.000 2.362 63 N HA 0.561 5.301 4.740 0.000 0.000 0.299 63 N C -3.006 172.755 175.510 0.418 0.000 1.170 63 N CA -1.501 51.660 53.050 0.185 0.000 0.825 63 N CB 1.878 40.461 38.487 0.159 0.000 1.299 63 N HN 0.271 nan 8.380 nan 0.000 0.502 64 P HA -0.009 nan 4.420 nan 0.000 0.265 64 P C 0.156 177.554 177.300 0.163 0.000 1.193 64 P CA 0.149 63.390 63.100 0.235 0.000 0.765 64 P CB 0.221 31.996 31.700 0.124 0.000 0.823 65 T N -0.608 114.023 114.554 0.128 0.000 2.766 65 T HA 0.114 4.464 4.350 0.000 0.000 0.295 65 T C 0.973 175.716 174.700 0.071 0.000 1.024 65 T CA -0.252 61.926 62.100 0.130 0.000 1.018 65 T CB 0.487 69.455 68.868 0.167 0.000 1.002 65 T HN 0.366 nan 8.240 nan 0.000 0.532 66 E N -0.473 119.756 120.200 0.047 0.000 2.435 66 E HA -0.021 4.329 4.350 0.000 0.000 0.195 66 E C 1.866 178.496 176.600 0.050 0.000 1.029 66 E CA 0.262 56.686 56.400 0.039 0.000 0.865 66 E CB 0.099 29.809 29.700 0.017 0.000 0.833 66 E HN 0.862 nan 8.360 nan 0.000 0.510 67 E N 0.403 120.639 120.200 0.060 0.000 2.216 67 E HA -0.077 4.273 4.350 0.000 0.000 0.192 67 E C 1.537 178.187 176.600 0.083 0.000 0.988 67 E CA 0.684 57.124 56.400 0.067 0.000 0.834 67 E CB 0.283 30.027 29.700 0.072 0.000 0.772 67 E HN 0.022 nan 8.360 nan 0.000 0.479 68 S N 0.618 116.362 115.700 0.073 0.000 2.371 68 S HA 0.005 4.475 4.470 0.000 0.000 0.221 68 S C 1.908 176.607 174.600 0.165 0.000 1.036 68 S CA 0.535 58.788 58.200 0.089 0.000 0.965 68 S CB -0.112 63.048 63.200 -0.067 0.000 0.845 68 S HN 0.282 nan 8.310 nan 0.000 0.475 69 I N 1.820 122.452 120.570 0.103 0.000 2.423 69 I HA -0.191 3.979 4.170 0.000 0.000 0.254 69 I C 2.585 178.760 176.117 0.097 0.000 1.151 69 I CA 0.825 62.190 61.300 0.107 0.000 1.421 69 I CB -0.436 37.608 38.000 0.073 0.000 1.079 69 I HN 0.296 nan 8.210 nan 0.000 0.431 70 S N 0.800 116.551 115.700 0.085 0.000 2.370 70 S HA -0.219 4.251 4.470 0.000 0.000 0.226 70 S C 2.046 176.668 174.600 0.037 0.000 1.033 70 S CA 1.624 59.856 58.200 0.054 0.000 1.011 70 S CB 0.029 63.260 63.200 0.052 0.000 0.852 70 S HN 0.417 nan 8.310 nan 0.000 0.457 71 K N -0.997 119.448 120.400 0.075 0.000 2.141 71 K HA 0.144 4.464 4.320 0.000 0.000 0.202 71 K C -0.364 176.110 176.600 -0.210 0.000 1.045 71 K CA 0.498 56.740 56.287 -0.076 0.000 0.971 71 K CB 0.111 32.577 32.500 -0.057 0.000 0.795 71 K HN 0.326 nan 8.250 nan 0.000 0.459 72 F N 1.213 121.155 119.950 -0.012 0.000 2.334 72 F HA 0.298 4.825 4.527 -0.000 0.000 0.343 72 F C -2.122 173.674 175.800 -0.006 0.000 1.136 72 F CA -2.692 55.301 58.000 -0.013 0.000 1.237 72 F CB 1.028 40.009 39.000 -0.031 0.000 1.525 72 F HN -0.091 nan 8.300 nan 0.000 0.528 73 P HA -0.174 nan 4.420 nan 0.000 0.214 73 P C 1.507 178.863 177.300 0.093 0.000 1.163 73 P CA 1.420 64.572 63.100 0.087 0.000 0.883 73 P CB 0.346 32.074 31.700 0.046 0.000 0.788 74 D N -1.003 119.451 120.400 0.090 0.000 2.228 74 D HA -0.138 4.503 4.640 0.000 0.000 0.203 74 D C 1.056 177.416 176.300 0.100 0.000 0.988 74 D CA 0.621 54.672 54.000 0.084 0.000 0.864 74 D CB -0.360 40.486 40.800 0.077 0.000 0.928 74 D HN 0.199 nan 8.370 nan 0.000 0.469 75 M N 0.261 119.937 119.600 0.126 0.000 2.248 75 M HA 0.247 4.727 4.480 0.000 0.000 0.345 75 M C 0.511 176.880 176.300 0.114 0.000 1.243 75 M CA 0.446 55.809 55.300 0.104 0.000 1.090 75 M CB 0.859 33.482 32.600 0.038 0.000 1.683 75 M HN -0.043 nan 8.290 nan 0.000 0.450 76 G N 2.511 111.401 108.800 0.149 0.000 3.214 76 G HA2 0.417 4.377 3.960 0.000 0.000 0.188 76 G HA3 0.417 4.377 3.960 0.000 0.000 0.188 76 G C -1.164 173.869 174.900 0.221 0.000 1.126 76 G CA -0.615 44.586 45.100 0.168 0.000 0.796 76 G HN 0.692 nan 8.290 nan 0.000 0.631 77 S N -0.533 115.276 115.700 0.181 0.000 2.566 77 S HA 0.376 4.846 4.470 0.000 0.000 0.280 77 S C -0.271 174.313 174.600 -0.027 0.000 1.343 77 S CA 0.126 58.414 58.200 0.146 0.000 1.036 77 S CB 0.640 64.062 63.200 0.370 0.000 0.866 77 S HN 0.609 nan 8.310 nan 0.000 0.526 78 L N 2.554 123.593 121.223 -0.307 0.000 2.464 78 L HA 0.527 4.867 4.340 0.000 0.000 0.266 78 L C -1.706 174.800 176.870 -0.607 0.000 0.965 78 L CA -0.562 53.975 54.840 -0.504 0.000 0.833 78 L CB 1.345 42.897 42.059 -0.845 0.000 1.296 78 L HN 0.821 nan 8.230 nan 0.000 0.405 79 W N 6.746 127.566 121.300 -0.801 0.000 2.587 79 W HA 0.674 5.334 4.660 0.000 0.000 0.324 79 W C -1.961 174.344 176.519 -0.357 0.000 1.040 79 W CA -0.655 56.279 57.345 -0.686 0.000 1.222 79 W CB 1.973 30.971 29.460 -0.769 0.000 1.381 79 W HN 0.260 nan 8.180 nan 0.000 0.483 80 V N 4.786 124.015 119.914 -1.142 0.000 2.407 80 V HA 0.305 4.425 4.120 0.000 0.000 0.291 80 V C -0.547 175.048 176.094 -0.831 0.000 1.018 80 V CA -0.688 61.114 62.300 -0.829 0.000 0.842 80 V CB 1.408 32.827 31.823 -0.673 0.000 0.996 80 V HN 0.587 nan 8.190 nan 0.000 0.426 81 E N 4.002 123.904 120.200 -0.496 0.000 2.246 81 E HA 0.614 4.964 4.350 0.000 0.000 0.266 81 E C -1.749 174.768 176.600 -0.138 0.000 0.880 81 E CA -0.647 55.665 56.400 -0.145 0.000 0.762 81 E CB 1.506 31.324 29.700 0.196 0.000 1.180 81 E HN 0.464 nan 8.360 nan 0.000 0.416 82 F N 2.903 122.818 119.950 -0.059 0.000 2.404 82 F HA 0.325 4.852 4.527 0.000 0.000 0.339 82 F C 0.442 176.195 175.800 -0.078 0.000 1.105 82 F CA -1.015 56.931 58.000 -0.091 0.000 1.087 82 F CB 1.099 40.088 39.000 -0.017 0.000 1.143 82 F HN 0.407 nan 8.300 nan 0.000 0.491 83 C N 3.868 123.147 119.300 -0.036 0.000 2.435 83 C HA 0.242 4.702 4.460 0.000 0.000 0.375 83 C C 1.543 176.565 174.990 0.053 0.000 1.281 83 C CA -0.420 58.591 59.018 -0.011 0.000 1.963 83 C CB -0.274 27.362 27.740 -0.173 0.000 2.490 83 C HN 0.877 nan 8.230 nan 0.000 0.557 84 D N 1.913 122.363 120.400 0.083 0.000 2.317 84 D HA 0.028 4.668 4.640 0.000 0.000 0.211 84 D C 0.399 176.733 176.300 0.058 0.000 0.966 84 D CA 0.855 54.896 54.000 0.069 0.000 0.876 84 D CB 0.248 41.091 40.800 0.071 0.000 0.927 84 D HN 0.747 nan 8.370 nan 0.000 0.519 85 E N 0.585 120.822 120.200 0.062 0.000 2.089 85 E HA 0.121 4.471 4.350 0.000 0.000 0.284 85 E C -1.653 174.976 176.600 0.050 0.000 1.023 85 E CA -1.632 54.803 56.400 0.059 0.000 0.819 85 E CB 1.618 31.364 29.700 0.076 0.000 1.076 85 E HN -0.015 nan 8.360 nan 0.000 0.396 86 P HA -0.244 nan 4.420 nan 0.000 0.218 86 P C 0.348 177.680 177.300 0.053 0.000 1.165 86 P CA 1.301 64.427 63.100 0.043 0.000 0.922 86 P CB 0.244 31.966 31.700 0.037 0.000 0.794 87 S N -0.522 115.209 115.700 0.052 0.000 2.532 87 S HA 0.284 4.754 4.470 0.000 0.000 0.318 87 S C -0.397 174.240 174.600 0.061 0.000 1.083 87 S CA -0.834 57.399 58.200 0.055 0.000 1.131 87 S CB -0.368 62.859 63.200 0.045 0.000 0.973 87 S HN -0.247 nan 8.310 nan 0.000 0.468 88 V N 5.119 125.074 119.914 0.068 0.000 2.557 88 V HA 0.264 4.384 4.120 0.000 0.000 0.301 88 V C 1.388 177.540 176.094 0.096 0.000 1.026 88 V CA 0.475 62.840 62.300 0.110 0.000 1.137 88 V CB 0.257 32.180 31.823 0.167 0.000 0.917 88 V HN 0.869 nan 8.190 nan 0.000 0.484 89 G N 2.807 111.666 108.800 0.099 0.000 2.400 89 G HA2 0.392 4.352 3.960 0.000 0.000 0.301 89 G HA3 0.392 4.352 3.960 0.000 0.000 0.301 89 G C 0.895 175.841 174.900 0.076 0.000 1.154 89 G CA -0.082 45.062 45.100 0.074 0.000 0.852 89 G HN 0.687 nan 8.290 nan 0.000 0.511 90 V N 1.649 121.595 119.914 0.054 0.000 2.527 90 V HA -0.186 3.934 4.120 0.000 0.000 0.255 90 V C 2.471 178.592 176.094 0.045 0.000 1.081 90 V CA 2.410 64.737 62.300 0.045 0.000 1.092 90 V CB -0.396 31.445 31.823 0.031 0.000 0.673 90 V HN 0.790 nan 8.190 nan 0.000 0.470 91 K N -0.784 119.645 120.400 0.049 0.000 2.228 91 K HA -0.064 4.256 4.320 0.000 0.000 0.202 91 K C 1.973 178.611 176.600 0.062 0.000 1.051 91 K CA 1.610 57.925 56.287 0.047 0.000 0.960 91 K CB -0.159 32.367 32.500 0.044 0.000 0.743 91 K HN 0.624 nan 8.250 nan 0.000 0.458 92 T N 0.908 115.513 114.554 0.084 0.000 2.942 92 T HA -0.102 4.248 4.350 0.000 0.000 0.265 92 T C 1.644 176.404 174.700 0.101 0.000 1.062 92 T CA 0.695 62.866 62.100 0.118 0.000 1.139 92 T CB -0.059 68.910 68.868 0.168 0.000 0.883 92 T HN 0.080 nan 8.240 nan 0.000 0.468 93 M N 1.714 121.353 119.600 0.066 0.000 2.117 93 M HA 0.004 4.484 4.480 0.000 0.000 0.262 93 M C 1.974 178.286 176.300 0.019 0.000 1.065 93 M CA 1.596 56.890 55.300 -0.009 0.000 1.114 93 M CB -0.328 32.281 32.600 0.016 0.000 1.361 93 M HN -0.052 nan 8.290 nan 0.000 0.408 94 K N -0.540 119.878 120.400 0.030 0.000 2.002 94 K HA -0.067 4.253 4.320 0.000 0.000 0.209 94 K C 1.705 178.325 176.600 0.033 0.000 1.048 94 K CA 2.384 58.681 56.287 0.017 0.000 0.930 94 K CB -1.078 31.431 32.500 0.015 0.000 0.714 94 K HN 0.443 nan 8.250 nan 0.000 0.438 95 T N 0.693 115.287 114.554 0.067 0.000 2.869 95 T HA -0.146 4.204 4.350 0.000 0.000 0.270 95 T C 1.357 176.147 174.700 0.150 0.000 1.082 95 T CA 1.402 63.557 62.100 0.091 0.000 1.123 95 T CB -0.380 68.551 68.868 0.105 0.000 0.856 95 T HN 0.272 nan 8.240 nan 0.000 0.499 96 F N 1.338 121.268 119.950 -0.034 0.000 2.220 96 F HA 0.114 4.641 4.527 -0.000 0.000 0.290 96 F C 2.147 177.933 175.800 -0.024 0.000 1.080 96 F CA 0.130 58.107 58.000 -0.038 0.000 1.318 96 F CB -0.665 38.148 39.000 -0.311 0.000 1.063 96 F HN -0.093 nan 8.300 nan 0.000 0.498 97 V N 1.406 121.172 119.914 -0.245 0.000 2.392 97 V HA -0.325 3.795 4.120 0.000 0.000 0.249 97 V C 2.483 178.440 176.094 -0.228 0.000 1.059 97 V CA 2.098 64.214 62.300 -0.307 0.000 1.051 97 V CB -0.740 31.002 31.823 -0.136 0.000 0.658 97 V HN 0.369 nan 8.190 nan 0.000 0.455 98 I N -0.421 120.076 120.570 -0.122 0.000 2.072 98 I HA -0.283 3.887 4.170 0.000 0.000 0.235 98 I C 2.563 178.610 176.117 -0.117 0.000 1.058 98 I CA 2.183 63.428 61.300 -0.090 0.000 1.320 98 I CB -0.725 37.259 38.000 -0.027 0.000 1.047 98 I HN 0.351 nan 8.210 nan 0.000 0.397 99 H N 1.159 120.140 119.070 -0.149 0.000 2.444 99 H HA -0.227 4.329 4.556 0.000 0.000 0.294 99 H C 1.884 177.052 175.328 -0.267 0.000 1.125 99 H CA 2.175 58.110 56.048 -0.189 0.000 1.230 99 H CB -0.204 29.476 29.762 -0.136 0.000 1.361 99 H HN 0.317 nan 8.280 nan 0.000 0.508 100 I N -0.361 120.030 120.570 -0.298 0.000 2.185 100 I HA -0.238 3.932 4.170 0.000 0.000 0.235 100 I C 2.681 178.597 176.117 -0.335 0.000 1.069 100 I CA 1.365 62.534 61.300 -0.218 0.000 1.354 100 I CB -0.738 37.140 38.000 -0.204 0.000 1.093 100 I HN 0.343 nan 8.210 nan 0.000 0.411 101 Q N 1.485 121.136 119.800 -0.248 0.000 2.045 101 Q HA -0.327 4.013 4.340 0.000 0.000 0.215 101 Q C 1.961 177.804 176.000 -0.262 0.000 1.026 101 Q CA 2.801 58.479 55.803 -0.209 0.000 0.885 101 Q CB -0.183 28.461 28.738 -0.157 0.000 0.984 101 Q HN 0.527 nan 8.270 nan 0.000 0.414 102 E N 0.295 120.329 120.200 -0.277 0.000 2.012 102 E HA -0.229 4.121 4.350 0.000 0.000 0.211 102 E C 1.954 178.315 176.600 -0.399 0.000 1.029 102 E CA 1.363 57.593 56.400 -0.283 0.000 0.867 102 E CB -0.258 29.290 29.700 -0.253 0.000 0.790 102 E HN 0.223 nan 8.360 nan 0.000 0.482 103 K N 0.632 120.669 120.400 -0.606 0.000 2.374 103 K HA -0.186 4.134 4.320 0.000 0.000 0.202 103 K C 0.150 176.264 176.600 -0.810 0.000 1.044 103 K CA 0.679 56.477 56.287 -0.814 0.000 0.933 103 K CB -0.965 30.724 32.500 -1.352 0.000 0.745 103 K HN 0.418 nan 8.250 nan 0.000 0.474 104 N N -0.431 117.881 118.700 -0.646 0.000 2.621 104 N HA -0.195 4.545 4.740 0.000 0.000 0.269 104 N C -0.991 174.309 175.510 -0.349 0.000 1.154 104 N CA -0.114 52.699 53.050 -0.395 0.000 0.696 104 N CB -0.979 37.356 38.487 -0.253 0.000 0.878 104 N HN 0.037 nan 8.380 nan 0.000 0.550 105 F N 0.191 120.058 119.950 -0.138 0.000 2.461 105 F HA 0.260 4.787 4.527 0.000 0.000 0.332 105 F C 1.742 177.506 175.800 -0.060 0.000 1.073 105 F CA -0.533 57.412 58.000 -0.093 0.000 1.017 105 F CB 1.117 40.056 39.000 -0.102 0.000 1.301 105 F HN 0.260 nan 8.300 nan 0.000 0.492 106 Q N -0.412 119.512 119.800 0.206 0.000 2.481 106 Q HA 0.159 4.499 4.340 0.000 0.000 0.219 106 Q C -0.488 175.561 176.000 0.081 0.000 0.920 106 Q CA 0.657 56.526 55.803 0.110 0.000 0.915 106 Q CB 0.821 29.623 28.738 0.107 0.000 1.057 106 Q HN 0.701 nan 8.270 nan 0.000 0.581 107 T N 0.249 114.840 114.554 0.060 0.000 2.841 107 T HA 0.668 5.018 4.350 0.000 0.000 0.283 107 T C -0.624 174.065 174.700 -0.017 0.000 1.000 107 T CA -0.486 61.628 62.100 0.023 0.000 0.977 107 T CB 1.628 70.508 68.868 0.020 0.000 0.979 107 T HN 0.302 nan 8.240 nan 0.000 0.446 108 G N 1.931 110.750 108.800 0.032 0.000 2.544 108 G HA2 0.661 4.621 3.960 0.000 0.000 0.313 108 G HA3 0.661 4.621 3.960 0.000 0.000 0.313 108 G C -0.744 174.261 174.900 0.175 0.000 1.316 108 G CA -0.699 44.474 45.100 0.123 0.000 0.944 108 G HN 0.773 nan 8.290 nan 0.000 0.489 109 I N 2.367 122.979 120.570 0.071 0.000 2.330 109 I HA 0.242 4.412 4.170 0.000 0.000 0.286 109 I C -0.957 175.136 176.117 -0.040 0.000 1.025 109 I CA -0.621 60.597 61.300 -0.135 0.000 1.197 109 I CB 1.399 39.123 38.000 -0.458 0.000 1.358 109 I HN 0.334 nan 8.210 nan 0.000 0.467 110 F N 7.948 127.804 119.950 -0.158 0.000 2.300 110 F HA 0.366 4.893 4.527 -0.000 0.000 0.364 110 F C 0.003 175.717 175.800 -0.144 0.000 1.090 110 F CA -0.950 56.844 58.000 -0.342 0.000 1.200 110 F CB 0.690 39.463 39.000 -0.379 0.000 1.493 110 F HN 0.075 nan 8.300 nan 0.000 0.518 111 V N 7.927 127.552 119.914 -0.482 0.000 2.341 111 V HA -0.021 4.099 4.120 0.000 0.000 0.248 111 V C 0.064 175.905 176.094 -0.423 0.000 1.107 111 V CA -0.255 61.762 62.300 -0.472 0.000 1.069 111 V CB -1.852 29.489 31.823 -0.803 0.000 1.177 111 V HN 0.556 nan 8.190 nan 0.000 0.492 112 Y N 2.268 122.285 120.300 -0.471 0.000 2.326 112 Y HA 0.463 5.013 4.550 -0.000 0.000 0.324 112 Y C 1.210 177.008 175.900 -0.171 0.000 1.291 112 Y CA -0.904 56.959 58.100 -0.395 0.000 1.348 112 Y CB 0.804 39.053 38.460 -0.352 0.000 1.294 112 Y HN 0.362 nan 8.280 nan 0.000 0.525 113 Q N 0.275 120.065 119.800 -0.016 0.000 2.304 113 Q HA 0.080 4.420 4.340 0.000 0.000 0.204 113 Q C 0.760 176.750 176.000 -0.016 0.000 0.936 113 Q CA 1.009 56.788 55.803 -0.041 0.000 0.878 113 Q CB 0.247 28.988 28.738 0.006 0.000 0.983 113 Q HN 0.892 nan 8.270 nan 0.000 0.516 114 N N -0.024 118.725 118.700 0.082 0.000 2.529 114 N HA 0.035 4.775 4.740 0.000 0.000 0.231 114 N C -0.461 175.153 175.510 0.172 0.000 1.072 114 N CA 0.168 53.268 53.050 0.084 0.000 0.854 114 N CB 0.869 39.392 38.487 0.059 0.000 1.465 114 N HN 0.149 nan 8.380 nan 0.000 0.452 115 N N 0.307 119.165 118.700 0.263 0.000 4.046 115 N HA 0.143 4.883 4.740 0.000 0.000 0.217 115 N C -1.979 173.548 175.510 0.027 0.000 1.317 115 N CA -0.457 52.727 53.050 0.223 0.000 0.871 115 N CB 1.171 39.726 38.487 0.113 0.000 1.461 115 N HN -0.148 nan 8.380 nan 0.000 0.489 116 I N 0.611 121.086 120.570 -0.158 0.000 2.648 116 I HA 0.298 4.468 4.170 0.000 0.000 0.304 116 I C 0.291 176.368 176.117 -0.068 0.000 1.009 116 I CA -0.801 60.393 61.300 -0.177 0.000 1.114 116 I CB 2.063 39.845 38.000 -0.363 0.000 1.293 116 I HN 0.452 nan 8.210 nan 0.000 0.449 117 T N 5.469 120.009 114.554 -0.023 0.000 2.817 117 T HA 0.058 4.408 4.350 0.000 0.000 0.295 117 T C -1.897 172.799 174.700 -0.007 0.000 0.958 117 T CA -0.751 61.348 62.100 -0.001 0.000 1.157 117 T CB 0.457 69.335 68.868 0.017 0.000 0.898 117 T HN 0.396 nan 8.240 nan 0.000 0.536 118 P HA -0.053 nan 4.420 nan 0.000 0.224 118 P C 1.184 178.487 177.300 0.004 0.000 1.142 118 P CA 0.769 63.868 63.100 -0.001 0.000 0.778 118 P CB 0.172 31.873 31.700 0.003 0.000 0.764 119 S N -1.033 114.672 115.700 0.008 0.000 2.439 119 S HA 0.082 4.552 4.470 0.000 0.000 0.224 119 S C 1.912 176.521 174.600 0.014 0.000 1.029 119 S CA 0.721 58.928 58.200 0.011 0.000 0.946 119 S CB -0.466 62.742 63.200 0.014 0.000 0.797 119 S HN 0.142 nan 8.310 nan 0.000 0.504 120 A N 1.211 124.041 122.820 0.016 0.000 2.167 120 A HA 0.130 4.450 4.320 0.000 0.000 0.214 120 A C 1.952 179.549 177.584 0.021 0.000 1.151 120 A CA 0.712 52.763 52.037 0.024 0.000 0.735 120 A CB -0.357 18.667 19.000 0.041 0.000 0.802 120 A HN 0.310 nan 8.150 nan 0.000 0.467 121 M N -0.016 119.590 119.600 0.010 0.000 2.123 121 M HA -0.041 4.439 4.480 0.000 0.000 0.263 121 M C 1.387 177.699 176.300 0.019 0.000 1.069 121 M CA 1.337 56.645 55.300 0.012 0.000 1.133 121 M CB -1.021 31.580 32.600 0.001 0.000 1.356 121 M HN 0.317 nan 8.290 nan 0.000 0.415 122 K N 0.818 121.226 120.400 0.014 0.000 2.664 122 K HA -0.009 4.311 4.320 0.000 0.000 0.193 122 K C 1.002 177.610 176.600 0.013 0.000 1.028 122 K CA 0.350 56.645 56.287 0.014 0.000 1.005 122 K CB -0.344 32.162 32.500 0.010 0.000 0.815 122 K HN 0.371 nan 8.250 nan 0.000 0.496 123 L N -0.243 120.989 121.223 0.016 0.000 2.910 123 L HA 0.086 4.426 4.340 0.000 0.000 0.252 123 L C 1.310 178.188 176.870 0.013 0.000 1.195 123 L CA -0.204 54.642 54.840 0.010 0.000 1.003 123 L CB 0.394 42.458 42.059 0.008 0.000 1.328 123 L HN -0.076 nan 8.230 nan 0.000 0.540 124 V N 1.273 121.203 119.914 0.026 0.000 2.283 124 V HA -0.017 4.103 4.120 0.000 0.000 0.239 124 V C -0.429 175.679 176.094 0.023 0.000 1.035 124 V CA 1.309 63.632 62.300 0.039 0.000 1.018 124 V CB -0.898 30.963 31.823 0.064 0.000 0.658 124 V HN 0.342 nan 8.190 nan 0.000 0.459 125 P HA -0.035 nan 4.420 nan 0.000 0.247 125 P C 1.280 178.582 177.300 0.004 0.000 1.225 125 P CA 1.076 64.186 63.100 0.016 0.000 0.768 125 P CB -0.241 31.471 31.700 0.020 0.000 1.020 126 S N 0.245 115.944 115.700 -0.003 0.000 2.595 126 S HA -0.041 4.429 4.470 0.000 0.000 0.235 126 S C 1.205 175.792 174.600 -0.023 0.000 0.974 126 S CA 0.100 58.293 58.200 -0.012 0.000 0.942 126 S CB -1.267 61.925 63.200 -0.013 0.000 0.766 126 S HN 0.447 nan 8.310 nan 0.000 0.536 127 I N -1.767 118.788 120.570 -0.026 0.000 2.933 127 I HA 0.464 4.634 4.170 0.000 0.000 0.306 127 I C -3.031 173.070 176.117 -0.026 0.000 1.516 127 I CA -2.419 58.859 61.300 -0.037 0.000 0.819 127 I CB 1.269 39.232 38.000 -0.062 0.000 2.085 127 I HN -0.184 nan 8.210 nan 0.000 0.621 128 P HA 0.218 nan 4.420 nan 0.000 0.270 128 P C -1.746 175.548 177.300 -0.011 0.000 1.223 128 P CA -0.593 62.504 63.100 -0.006 0.000 0.785 128 P CB 0.276 31.975 31.700 -0.001 0.000 0.923 129 P HA 0.090 nan 4.420 nan 0.000 0.245 129 P C 0.500 177.811 177.300 0.017 0.000 1.206 129 P CA 0.211 63.317 63.100 0.010 0.000 0.781 129 P CB 0.057 31.766 31.700 0.015 0.000 0.994 130 A N 1.197 124.023 122.820 0.009 0.000 2.520 130 A HA 0.351 4.671 4.320 0.000 0.000 0.235 130 A C 0.642 178.237 177.584 0.018 0.000 1.065 130 A CA 0.495 52.542 52.037 0.017 0.000 0.764 130 A CB -0.358 18.643 19.000 0.001 0.000 1.002 130 A HN 0.353 nan 8.150 nan 0.000 0.502 131 T N 0.050 114.623 114.554 0.033 0.000 2.885 131 T HA 0.715 5.065 4.350 0.000 0.000 0.285 131 T C -0.244 174.490 174.700 0.057 0.000 1.019 131 T CA -0.531 61.596 62.100 0.045 0.000 1.010 131 T CB 1.017 69.920 68.868 0.059 0.000 1.022 131 T HN 0.423 nan 8.240 nan 0.000 0.466 132 I N 1.390 122.009 120.570 0.081 0.000 2.525 132 I HA 0.484 4.654 4.170 0.000 0.000 0.301 132 I C -0.110 176.122 176.117 0.191 0.000 0.992 132 I CA -0.856 60.530 61.300 0.143 0.000 1.162 132 I CB 1.895 39.979 38.000 0.139 0.000 1.332 132 I HN 0.730 nan 8.210 nan 0.000 0.458 133 E N 3.066 123.424 120.200 0.262 0.000 2.281 133 E HA 0.234 4.584 4.350 0.000 0.000 0.266 133 E C -1.108 175.772 176.600 0.466 0.000 0.893 133 E CA -0.648 55.957 56.400 0.341 0.000 0.798 133 E CB 2.107 31.997 29.700 0.317 0.000 1.245 133 E HN 0.619 nan 8.360 nan 0.000 0.410 134 T N -0.202 114.654 114.554 0.503 0.000 2.744 134 T HA 0.546 4.896 4.350 0.000 0.000 0.291 134 T C -0.558 174.600 174.700 0.763 0.000 0.957 134 T CA -0.493 61.965 62.100 0.596 0.000 1.002 134 T CB 0.129 69.201 68.868 0.340 0.000 0.919 134 T HN 0.194 nan 8.240 nan 0.000 0.468 135 F N 3.533 123.607 119.950 0.208 0.000 2.564 135 F HA 0.384 4.911 4.527 0.000 0.000 0.368 135 F C 0.574 176.048 175.800 -0.544 0.000 1.127 135 F CA -1.763 56.173 58.000 -0.107 0.000 1.170 135 F CB 0.698 39.609 39.000 -0.148 0.000 1.397 135 F HN 0.646 nan 8.300 nan 0.000 0.493 136 N N 2.811 120.999 118.700 -0.853 0.000 2.292 136 N HA -0.099 4.641 4.740 0.000 0.000 0.258 136 N C 1.267 176.498 175.510 -0.466 0.000 1.261 136 N CA 0.741 53.123 53.050 -1.114 0.000 0.845 136 N CB 0.795 38.877 38.487 -0.675 0.000 1.064 136 N HN 0.715 nan 8.380 nan 0.000 0.471 137 E N 3.097 123.076 120.200 -0.368 0.000 2.055 137 E HA -0.321 4.029 4.350 0.000 0.000 0.209 137 E C 1.694 178.223 176.600 -0.118 0.000 1.036 137 E CA 2.210 58.514 56.400 -0.160 0.000 0.849 137 E CB -0.403 29.246 29.700 -0.086 0.000 0.767 137 E HN 0.791 nan 8.360 nan 0.000 0.461 138 A N 1.786 124.533 122.820 -0.122 0.000 1.887 138 A HA -0.342 3.978 4.320 0.000 0.000 0.225 138 A C 2.446 179.979 177.584 -0.086 0.000 1.464 138 A CA 2.931 54.914 52.037 -0.090 0.000 0.717 138 A CB -1.332 17.615 19.000 -0.089 0.000 0.848 138 A HN 0.408 nan 8.150 nan 0.000 0.477 139 A N -1.686 121.069 122.820 -0.109 0.000 2.285 139 A HA 0.117 4.437 4.320 0.000 0.000 0.214 139 A C 1.701 179.250 177.584 -0.058 0.000 1.188 139 A CA 1.639 53.618 52.037 -0.098 0.000 0.707 139 A CB -0.531 18.386 19.000 -0.140 0.000 0.771 139 A HN 0.573 nan 8.150 nan 0.000 0.488 140 L N -2.088 119.110 121.223 -0.043 0.000 2.920 140 L HA 0.094 4.434 4.340 0.000 0.000 0.257 140 L C 1.773 178.625 176.870 -0.031 0.000 1.150 140 L CA -0.081 54.755 54.840 -0.007 0.000 0.959 140 L CB 0.450 42.523 42.059 0.023 0.000 1.321 140 L HN 0.092 nan 8.230 nan 0.000 0.555 141 V N -0.276 119.610 119.914 -0.047 0.000 2.332 141 V HA -0.156 3.964 4.120 0.000 0.000 0.248 141 V C 0.951 177.001 176.094 -0.073 0.000 1.055 141 V CA 1.066 63.328 62.300 -0.062 0.000 1.038 141 V CB -0.407 31.384 31.823 -0.054 0.000 0.651 141 V HN 0.140 nan 8.190 nan 0.000 0.450 142 V N 0.654 120.536 119.914 -0.054 0.000 2.495 142 V HA 0.373 4.493 4.120 0.000 0.000 0.298 142 V C -0.118 175.953 176.094 -0.038 0.000 1.031 142 V CA -0.857 61.419 62.300 -0.041 0.000 0.871 142 V CB 1.656 33.459 31.823 -0.033 0.000 0.988 142 V HN 0.363 nan 8.190 nan 0.000 0.432 143 N N 4.145 122.826 118.700 -0.032 0.000 2.402 143 N HA 0.121 4.861 4.740 0.000 0.000 0.259 143 N C 1.283 176.704 175.510 -0.149 0.000 1.167 143 N CA -0.244 52.742 53.050 -0.106 0.000 0.949 143 N CB 0.625 38.957 38.487 -0.258 0.000 1.212 143 N HN 0.804 nan 8.380 nan 0.000 0.493 144 I N 1.275 121.751 120.570 -0.157 0.000 2.479 144 I HA -0.238 3.932 4.170 0.000 0.000 0.258 144 I C 1.432 177.428 176.117 -0.201 0.000 1.165 144 I CA 1.654 62.859 61.300 -0.159 0.000 1.422 144 I CB -0.663 37.232 38.000 -0.175 0.000 1.087 144 I HN 0.414 nan 8.210 nan 0.000 0.441 145 T N -3.007 111.293 114.554 -0.422 0.000 3.148 145 T HA -0.014 4.336 4.350 0.000 0.000 0.253 145 T C 1.466 176.065 174.700 -0.168 0.000 1.134 145 T CA 0.553 62.404 62.100 -0.415 0.000 1.051 145 T CB -0.510 67.890 68.868 -0.779 0.000 0.959 145 T HN 0.485 nan 8.240 nan 0.000 0.525 146 H N -0.058 118.956 119.070 -0.092 0.000 2.575 146 H HA 0.272 4.828 4.556 0.000 0.000 0.267 146 H C 0.337 175.655 175.328 -0.017 0.000 0.966 146 H CA -0.359 55.659 56.048 -0.050 0.000 1.165 146 H CB -0.335 29.399 29.762 -0.046 0.000 1.433 146 H HN 0.624 nan 8.280 nan 0.000 0.544 147 H N 1.089 120.176 119.070 0.028 0.000 2.722 147 H HA 0.017 4.573 4.556 0.000 0.000 0.328 147 H C 1.547 176.873 175.328 -0.005 0.000 1.067 147 H CA 0.233 56.281 56.048 -0.000 0.000 1.447 147 H CB 0.763 30.510 29.762 -0.026 0.000 1.469 147 H HN 0.135 nan 8.280 nan 0.000 0.544 148 E N 3.063 122.858 120.200 -0.677 0.000 2.172 148 E HA -0.262 4.088 4.350 0.000 0.000 0.213 148 E C 1.239 177.687 176.600 -0.254 0.000 1.051 148 E CA 2.050 58.174 56.400 -0.459 0.000 0.860 148 E CB -0.023 29.370 29.700 -0.512 0.000 0.755 148 E HN 0.738 nan 8.360 nan 0.000 0.462 149 L N 0.447 121.552 121.223 -0.197 0.000 2.599 149 L HA 0.071 4.411 4.340 0.000 0.000 0.230 149 L C -0.064 176.867 176.870 0.103 0.000 1.141 149 L CA -0.228 54.645 54.840 0.055 0.000 0.877 149 L CB 0.647 42.810 42.059 0.173 0.000 1.009 149 L HN -0.065 nan 8.230 nan 0.000 0.447 150 V N 2.069 122.050 119.914 0.111 0.000 2.350 150 V HA 0.309 4.429 4.120 0.000 0.000 0.276 150 V C -1.742 174.395 176.094 0.073 0.000 1.028 150 V CA -1.303 61.059 62.300 0.103 0.000 0.860 150 V CB 1.149 33.014 31.823 0.070 0.000 0.990 150 V HN 0.055 nan 8.190 nan 0.000 0.453 151 P HA 0.337 nan 4.420 nan 0.000 0.280 151 P C -0.891 176.458 177.300 0.082 0.000 1.272 151 P CA -0.939 62.175 63.100 0.023 0.000 0.819 151 P CB 0.966 32.637 31.700 -0.047 0.000 1.122 152 K N 1.057 121.479 120.400 0.037 0.000 2.383 152 K HA 0.201 4.521 4.320 0.000 0.000 0.286 152 K C -0.494 176.142 176.600 0.060 0.000 1.051 152 K CA -0.198 56.135 56.287 0.078 0.000 0.974 152 K CB -0.255 32.266 32.500 0.036 0.000 0.968 152 K HN 0.415 nan 8.250 nan 0.000 0.475 153 H N 2.021 121.075 119.070 -0.028 0.000 2.482 153 H HA 0.491 5.047 4.556 0.000 0.000 0.344 153 H C -0.356 174.972 175.328 0.000 0.000 1.151 153 H CA -0.713 55.321 56.048 -0.022 0.000 1.300 153 H CB 1.178 30.940 29.762 0.000 0.000 1.494 153 H HN 0.496 nan 8.280 nan 0.000 0.542 154 I N 1.522 122.160 120.570 0.113 0.000 2.548 154 I HA 0.211 4.381 4.170 0.000 0.000 0.287 154 I C -0.260 175.928 176.117 0.119 0.000 1.103 154 I CA -0.702 60.656 61.300 0.095 0.000 1.049 154 I CB 1.925 39.958 38.000 0.054 0.000 1.232 154 I HN 0.347 nan 8.210 nan 0.000 0.429 155 R N 6.061 126.648 120.500 0.146 0.000 2.489 155 R HA 0.435 4.775 4.340 0.000 0.000 0.287 155 R C -1.049 175.413 176.300 0.269 0.000 1.053 155 R CA -0.117 56.103 56.100 0.199 0.000 1.036 155 R CB 0.575 30.986 30.300 0.185 0.000 0.966 155 R HN 0.539 nan 8.270 nan 0.000 0.432 156 L N 3.168 124.512 121.223 0.203 0.000 2.343 156 L HA 0.291 4.631 4.340 0.000 0.000 0.275 156 L C 0.566 177.467 176.870 0.053 0.000 1.056 156 L CA -0.620 54.299 54.840 0.131 0.000 0.804 156 L CB 1.768 43.900 42.059 0.121 0.000 1.203 156 L HN 0.766 nan 8.230 nan 0.000 0.440 157 S N -0.352 115.272 115.700 -0.127 0.000 2.603 157 S HA 0.060 4.530 4.470 0.000 0.000 0.268 157 S C 1.076 175.602 174.600 -0.122 0.000 1.317 157 S CA -0.201 57.821 58.200 -0.296 0.000 1.012 157 S CB 1.387 64.321 63.200 -0.442 0.000 0.926 157 S HN 0.722 nan 8.310 nan 0.000 0.539 158 S N -0.093 115.542 115.700 -0.108 0.000 2.584 158 S HA -0.089 4.381 4.470 0.000 0.000 0.240 158 S C 0.611 175.178 174.600 -0.054 0.000 0.975 158 S CA 0.794 58.966 58.200 -0.047 0.000 0.949 158 S CB -0.543 62.638 63.200 -0.031 0.000 0.761 158 S HN 0.758 nan 8.310 nan 0.000 0.536 159 D N 1.436 121.785 120.400 -0.085 0.000 2.338 159 D HA 0.042 4.682 4.640 0.000 0.000 0.224 159 D C 1.776 178.045 176.300 -0.052 0.000 0.967 159 D CA 0.747 54.705 54.000 -0.070 0.000 0.896 159 D CB -0.054 40.690 40.800 -0.093 0.000 1.028 159 D HN 0.581 nan 8.370 nan 0.000 0.493 160 E N 1.342 121.510 120.200 -0.054 0.000 2.112 160 E HA -0.096 4.254 4.350 0.000 0.000 0.190 160 E C 2.026 178.626 176.600 0.001 0.000 0.979 160 E CA 0.467 56.855 56.400 -0.020 0.000 0.814 160 E CB 0.142 29.840 29.700 -0.003 0.000 0.762 160 E HN 0.099 nan 8.360 nan 0.000 0.460 161 K N 1.674 122.078 120.400 0.006 0.000 2.097 161 K HA -0.197 4.123 4.320 0.000 0.000 0.206 161 K C 2.239 178.840 176.600 0.001 0.000 1.049 161 K CA 1.144 57.443 56.287 0.020 0.000 0.933 161 K CB 0.023 32.539 32.500 0.027 0.000 0.717 161 K HN -0.066 nan 8.250 nan 0.000 0.442 162 R N 0.634 121.128 120.500 -0.011 0.000 2.073 162 R HA -0.179 4.161 4.340 0.000 0.000 0.234 162 R C 2.086 178.372 176.300 -0.023 0.000 1.134 162 R CA 1.991 58.081 56.100 -0.016 0.000 0.952 162 R CB -0.139 30.148 30.300 -0.022 0.000 0.850 162 R HN 0.214 nan 8.270 nan 0.000 0.433 163 E N 0.330 120.513 120.200 -0.029 0.000 2.152 163 E HA -0.152 4.198 4.350 0.000 0.000 0.192 163 E C 1.757 178.323 176.600 -0.058 0.000 0.983 163 E CA 0.679 57.053 56.400 -0.043 0.000 0.818 163 E CB -0.151 29.524 29.700 -0.042 0.000 0.758 163 E HN 0.254 nan 8.360 nan 0.000 0.467 164 L N 0.317 121.513 121.223 -0.045 0.000 1.937 164 L HA -0.111 4.229 4.340 0.000 0.000 0.213 164 L C 2.137 179.006 176.870 -0.002 0.000 1.077 164 L CA 1.791 56.596 54.840 -0.058 0.000 0.758 164 L CB -0.875 41.131 42.059 -0.087 0.000 0.888 164 L HN 0.268 nan 8.230 nan 0.000 0.433 165 L N -0.254 120.971 121.223 0.003 0.000 2.123 165 L HA -0.348 3.992 4.340 0.000 0.000 0.217 165 L C 2.677 179.559 176.870 0.020 0.000 1.081 165 L CA 2.014 56.868 54.840 0.022 0.000 0.772 165 L CB -0.795 41.269 42.059 0.009 0.000 0.890 165 L HN 0.452 nan 8.230 nan 0.000 0.437 166 K N 0.161 120.552 120.400 -0.015 0.000 1.984 166 K HA -0.126 4.194 4.320 0.000 0.000 0.209 166 K C 1.787 178.345 176.600 -0.070 0.000 1.046 166 K CA 0.904 57.170 56.287 -0.035 0.000 0.934 166 K CB 0.076 32.549 32.500 -0.045 0.000 0.717 166 K HN 0.107 nan 8.250 nan 0.000 0.438 167 R N 0.057 120.469 120.500 -0.146 0.000 2.346 167 R HA -0.064 4.276 4.340 0.000 0.000 0.208 167 R C 0.298 176.303 176.300 -0.491 0.000 1.052 167 R CA 0.705 56.627 56.100 -0.296 0.000 1.116 167 R CB -0.407 29.671 30.300 -0.370 0.000 1.003 167 R HN 0.491 nan 8.270 nan 0.000 0.482 168 Y N -0.513 119.744 120.300 -0.071 0.000 2.648 168 Y HA 0.172 4.722 4.550 0.000 0.000 0.270 168 Y C 0.089 175.962 175.900 -0.044 0.000 1.043 168 Y CA -0.697 57.364 58.100 -0.065 0.000 1.238 168 Y CB 0.730 39.132 38.460 -0.097 0.000 1.385 168 Y HN -0.037 nan 8.280 nan 0.000 0.569 169 R N 1.192 121.740 120.500 0.080 0.000 3.205 169 R HA -0.188 4.152 4.340 0.000 0.000 0.249 169 R C -1.299 175.033 176.300 0.052 0.000 0.937 169 R CA 0.523 56.649 56.100 0.044 0.000 0.641 169 R CB -2.762 27.556 30.300 0.030 0.000 1.114 169 R HN 0.251 nan 8.270 nan 0.000 0.451 170 L N 0.080 121.335 121.223 0.054 0.000 2.334 170 L HA 0.514 4.854 4.340 0.000 0.000 0.273 170 L C 0.685 177.566 176.870 0.019 0.000 1.013 170 L CA -1.149 53.710 54.840 0.032 0.000 0.816 170 L CB 1.662 43.735 42.059 0.023 0.000 1.278 170 L HN 0.048 nan 8.230 nan 0.000 0.431 171 K N 0.581 120.989 120.400 0.012 0.000 2.102 171 K HA 0.113 4.433 4.320 0.000 0.000 0.244 171 K C 0.728 177.333 176.600 0.010 0.000 1.021 171 K CA -0.414 55.879 56.287 0.010 0.000 0.913 171 K CB 1.208 33.713 32.500 0.009 0.000 1.062 171 K HN 0.590 nan 8.250 nan 0.000 0.485 172 E N 0.687 120.893 120.200 0.011 0.000 2.110 172 E HA -0.197 4.153 4.350 0.000 0.000 0.193 172 E C 1.793 178.401 176.600 0.013 0.000 0.988 172 E CA 1.643 58.052 56.400 0.014 0.000 0.804 172 E CB 0.138 29.848 29.700 0.016 0.000 0.745 172 E HN 0.660 nan 8.360 nan 0.000 0.458 173 S N 0.439 116.146 115.700 0.012 0.000 2.370 173 S HA -0.245 4.225 4.470 0.000 0.000 0.226 173 S C 1.809 176.414 174.600 0.008 0.000 1.033 173 S CA 1.126 59.333 58.200 0.011 0.000 1.011 173 S CB -0.438 62.768 63.200 0.010 0.000 0.852 173 S HN 0.302 nan 8.310 nan 0.000 0.457 174 Q N 0.671 120.474 119.800 0.004 0.000 2.576 174 Q HA 0.158 4.498 4.340 0.000 0.000 0.218 174 Q C 0.110 176.103 176.000 -0.011 0.000 0.983 174 Q CA 0.342 56.143 55.803 -0.003 0.000 0.920 174 Q CB -0.434 28.302 28.738 -0.004 0.000 0.973 174 Q HN 0.591 nan 8.270 nan 0.000 0.528 175 L N 1.170 122.391 121.223 -0.003 0.000 2.379 175 L HA 0.304 4.644 4.340 0.000 0.000 0.269 175 L C -2.161 174.717 176.870 0.013 0.000 1.084 175 L CA -2.336 52.502 54.840 -0.003 0.000 0.802 175 L CB 0.778 42.844 42.059 0.012 0.000 1.175 175 L HN -0.174 nan 8.230 nan 0.000 0.448 176 P HA 0.153 nan 4.420 nan 0.000 0.271 176 P C -0.919 176.402 177.300 0.035 0.000 1.220 176 P CA -0.026 63.090 63.100 0.026 0.000 0.768 176 P CB 0.528 32.246 31.700 0.031 0.000 0.848 177 R N 2.737 123.257 120.500 0.032 0.000 2.531 177 R HA 0.739 5.079 4.340 0.000 0.000 0.260 177 R C 0.017 176.343 176.300 0.044 0.000 1.144 177 R CA -0.856 55.266 56.100 0.037 0.000 1.171 177 R CB 0.737 31.055 30.300 0.030 0.000 1.199 177 R HN 0.456 nan 8.270 nan 0.000 0.594 178 I N 0.185 120.784 120.570 0.048 0.000 2.680 178 I HA 0.108 4.278 4.170 0.000 0.000 0.291 178 I C -1.058 175.085 176.117 0.044 0.000 1.244 178 I CA -0.847 60.486 61.300 0.055 0.000 1.042 178 I CB 2.118 40.166 38.000 0.080 0.000 1.277 178 I HN 0.415 nan 8.210 nan 0.000 0.423 179 Q N 5.918 125.738 119.800 0.034 0.000 2.361 179 Q HA 0.082 4.422 4.340 0.000 0.000 0.276 179 Q C 0.841 176.856 176.000 0.025 0.000 1.022 179 Q CA 0.272 56.090 55.803 0.024 0.000 0.898 179 Q CB 1.132 29.878 28.738 0.014 0.000 1.246 179 Q HN 0.699 nan 8.270 nan 0.000 0.410 180 R N 2.222 122.736 120.500 0.024 0.000 2.081 180 R HA -0.135 4.205 4.340 0.000 0.000 0.235 180 R C 1.384 177.693 176.300 0.015 0.000 1.131 180 R CA 1.597 57.714 56.100 0.027 0.000 0.960 180 R CB -0.108 30.209 30.300 0.028 0.000 0.856 180 R HN 0.656 nan 8.270 nan 0.000 0.436 181 A N 1.061 123.883 122.820 0.004 0.000 2.239 181 A HA -0.064 4.256 4.320 0.000 0.000 0.209 181 A C 0.300 177.866 177.584 -0.029 0.000 1.171 181 A CA 0.254 52.282 52.037 -0.015 0.000 0.768 181 A CB -0.418 18.574 19.000 -0.014 0.000 0.790 181 A HN 0.412 nan 8.150 nan 0.000 0.478 182 D N 0.203 120.594 120.400 -0.015 0.000 2.487 182 D HA 0.041 4.681 4.640 0.000 0.000 0.243 182 D C -1.505 174.766 176.300 -0.049 0.000 1.154 182 D CA -1.291 52.696 54.000 -0.023 0.000 0.876 182 D CB 0.989 41.789 40.800 0.000 0.000 1.161 182 D HN 0.024 nan 8.370 nan 0.000 0.478 183 P HA -0.193 nan 4.420 nan 0.000 0.218 183 P C 1.426 178.679 177.300 -0.078 0.000 1.154 183 P CA 0.760 63.805 63.100 -0.092 0.000 0.872 183 P CB 0.362 32.003 31.700 -0.099 0.000 0.790 184 V N -0.964 118.873 119.914 -0.128 0.000 2.649 184 V HA -0.097 4.023 4.120 0.000 0.000 0.248 184 V C 2.329 178.361 176.094 -0.103 0.000 1.054 184 V CA 1.715 63.885 62.300 -0.216 0.000 1.073 184 V CB -1.473 30.009 31.823 -0.567 0.000 0.699 184 V HN 0.081 nan 8.190 nan 0.000 0.463 185 A N 0.451 123.230 122.820 -0.068 0.000 1.858 185 A HA -0.174 4.146 4.320 0.000 0.000 0.216 185 A C 2.182 179.797 177.584 0.052 0.000 1.190 185 A CA 1.887 53.927 52.037 0.005 0.000 0.617 185 A CB -0.609 18.404 19.000 0.023 0.000 0.827 185 A HN 0.471 nan 8.150 nan 0.000 0.443 186 L N -2.081 119.165 121.223 0.038 0.000 1.990 186 L HA -0.262 4.078 4.340 0.000 0.000 0.213 186 L C 2.616 179.596 176.870 0.184 0.000 1.072 186 L CA 2.173 57.052 54.840 0.065 0.000 0.755 186 L CB -0.971 41.031 42.059 -0.095 0.000 0.889 186 L HN 0.603 nan 8.230 nan 0.000 0.432 187 Y N 0.542 120.859 120.300 0.029 0.000 2.348 187 Y HA -0.235 4.315 4.550 0.000 0.000 0.285 187 Y C 1.963 177.896 175.900 0.055 0.000 1.173 187 Y CA 1.424 59.573 58.100 0.081 0.000 1.263 187 Y CB 0.008 38.444 38.460 -0.041 0.000 0.974 187 Y HN 0.105 nan 8.280 nan 0.000 0.547 188 L N -1.002 120.284 121.223 0.104 0.000 2.766 188 L HA 0.328 4.668 4.340 0.000 0.000 0.242 188 L C 1.263 178.141 176.870 0.014 0.000 1.136 188 L CA 0.348 55.200 54.840 0.021 0.000 0.933 188 L CB 0.071 42.179 42.059 0.082 0.000 1.241 188 L HN 0.267 nan 8.230 nan 0.000 0.522 189 G N 1.972 110.810 108.800 0.064 0.000 2.324 189 G HA2 -0.255 3.705 3.960 0.000 0.000 0.292 189 G HA3 -0.255 3.705 3.960 0.000 0.000 0.292 189 G C -0.097 174.842 174.900 0.065 0.000 1.079 189 G CA -0.185 44.960 45.100 0.075 0.000 1.026 189 G HN 0.193 nan 8.290 nan 0.000 0.506 190 L N -0.260 121.005 121.223 0.069 0.000 2.380 190 L HA 0.421 4.761 4.340 0.000 0.000 0.273 190 L C 0.886 177.796 176.870 0.067 0.000 1.138 190 L CA -0.071 54.811 54.840 0.069 0.000 0.832 190 L CB 0.874 42.975 42.059 0.071 0.000 1.124 190 L HN 0.174 nan 8.230 nan 0.000 0.454 191 K N 3.212 123.652 120.400 0.068 0.000 2.221 191 K HA 0.341 4.661 4.320 0.000 0.000 0.258 191 K C -0.375 176.259 176.600 0.056 0.000 0.944 191 K CA -1.004 55.319 56.287 0.061 0.000 0.823 191 K CB 1.999 34.536 32.500 0.062 0.000 1.113 191 K HN 0.435 nan 8.250 nan 0.000 0.431 192 R N 1.169 121.698 120.500 0.048 0.000 2.695 192 R HA -0.211 4.129 4.340 0.000 0.000 0.304 192 R C 0.526 176.853 176.300 0.045 0.000 0.836 192 R CA 1.903 58.029 56.100 0.043 0.000 1.135 192 R CB -0.564 29.758 30.300 0.036 0.000 0.882 192 R HN 1.005 nan 8.270 nan 0.000 0.413 193 G N 2.945 111.773 108.800 0.047 0.000 2.391 193 G HA2 -0.228 3.732 3.960 0.000 0.000 0.204 193 G HA3 -0.228 3.732 3.960 0.000 0.000 0.204 193 G C -0.144 174.789 174.900 0.055 0.000 1.012 193 G CA -0.010 45.117 45.100 0.046 0.000 0.651 193 G HN 0.628 nan 8.290 nan 0.000 0.494 194 E N -0.010 120.231 120.200 0.067 0.000 2.409 194 E HA 0.496 4.846 4.350 0.000 0.000 0.257 194 E C -0.451 176.202 176.600 0.088 0.000 1.150 194 E CA 0.026 56.476 56.400 0.083 0.000 0.942 194 E CB 1.910 31.670 29.700 0.100 0.000 0.979 194 E HN 0.149 nan 8.360 nan 0.000 0.447 195 V N 2.178 122.154 119.914 0.103 0.000 2.531 195 V HA 0.208 4.328 4.120 0.000 0.000 0.301 195 V C -0.473 175.701 176.094 0.134 0.000 1.034 195 V CA -0.801 61.568 62.300 0.115 0.000 0.865 195 V CB 1.719 33.614 31.823 0.120 0.000 0.995 195 V HN 0.478 nan 8.190 nan 0.000 0.424 196 V N 2.215 122.204 119.914 0.125 0.000 2.481 196 V HA 0.620 4.740 4.120 0.000 0.000 0.286 196 V C -0.155 175.965 176.094 0.043 0.000 1.042 196 V CA -0.857 61.510 62.300 0.112 0.000 0.928 196 V CB 1.399 33.313 31.823 0.151 0.000 0.986 196 V HN 0.858 nan 8.190 nan 0.000 0.462 197 K N 4.756 125.143 120.400 -0.022 0.000 2.234 197 K HA 0.600 4.920 4.320 0.000 0.000 0.277 197 K C -1.012 175.409 176.600 -0.297 0.000 1.038 197 K CA -0.641 55.483 56.287 -0.273 0.000 0.888 197 K CB 1.022 33.396 32.500 -0.211 0.000 1.091 197 K HN 0.841 nan 8.250 nan 0.000 0.467 198 I N 6.005 126.316 120.570 -0.432 0.000 2.354 198 I HA 0.316 4.486 4.170 0.000 0.000 0.292 198 I C -0.124 175.769 176.117 -0.374 0.000 0.989 198 I CA -0.850 60.212 61.300 -0.398 0.000 1.188 198 I CB 1.445 39.167 38.000 -0.463 0.000 1.342 198 I HN 0.468 nan 8.210 nan 0.000 0.457 199 I N 6.998 127.415 120.570 -0.255 0.000 2.428 199 I HA 0.324 4.494 4.170 0.000 0.000 0.279 199 I C 0.056 176.108 176.117 -0.109 0.000 1.040 199 I CA -0.533 60.654 61.300 -0.189 0.000 1.171 199 I CB 0.443 38.363 38.000 -0.133 0.000 1.312 199 I HN 0.636 nan 8.210 nan 0.000 0.470 200 R N 4.216 124.673 120.500 -0.072 0.000 2.674 200 R HA 0.642 4.982 4.340 0.000 0.000 0.266 200 R C -0.711 175.607 176.300 0.030 0.000 1.016 200 R CA -1.154 54.938 56.100 -0.013 0.000 1.062 200 R CB 1.292 31.596 30.300 0.005 0.000 1.142 200 R HN 0.094 nan 8.270 nan 0.000 0.517 201 K N 0.896 121.308 120.400 0.020 0.000 2.218 201 K HA 0.269 4.589 4.320 0.000 0.000 0.276 201 K C -0.469 176.148 176.600 0.028 0.000 1.022 201 K CA -0.249 56.052 56.287 0.023 0.000 0.946 201 K CB 1.614 34.117 32.500 0.005 0.000 1.000 201 K HN 0.619 nan 8.250 nan 0.000 0.468 202 S N 0.377 116.093 115.700 0.028 0.000 2.546 202 S HA 0.147 4.617 4.470 0.000 0.000 0.274 202 S C 0.362 174.959 174.600 -0.005 0.000 1.121 202 S CA -0.725 57.480 58.200 0.007 0.000 0.887 202 S CB 0.869 64.069 63.200 0.001 0.000 1.094 202 S HN 0.585 nan 8.310 nan 0.000 0.474 203 E N 1.659 121.848 120.200 -0.019 0.000 2.511 203 E HA 0.031 4.381 4.350 0.000 0.000 0.196 203 E C 0.773 177.359 176.600 -0.023 0.000 1.066 203 E CA 0.707 57.096 56.400 -0.019 0.000 0.871 203 E CB -0.088 29.599 29.700 -0.022 0.000 0.863 203 E HN 0.459 nan 8.360 nan 0.000 0.520 204 T N 0.179 114.715 114.554 -0.030 0.000 2.980 204 T HA 0.026 4.376 4.350 0.000 0.000 0.239 204 T C 0.548 175.239 174.700 -0.013 0.000 1.011 204 T CA 0.835 62.915 62.100 -0.033 0.000 1.171 204 T CB 0.338 69.167 68.868 -0.065 0.000 0.873 204 T HN 0.294 nan 8.240 nan 0.000 0.431 205 S N 0.325 116.025 115.700 -0.001 0.000 2.736 205 S HA 0.590 5.060 4.470 0.000 0.000 0.285 205 S C 1.280 175.899 174.600 0.033 0.000 1.163 205 S CA -0.272 57.941 58.200 0.022 0.000 1.025 205 S CB 1.468 64.693 63.200 0.041 0.000 1.030 205 S HN 0.346 nan 8.310 nan 0.000 0.486 206 G N 3.195 112.009 108.800 0.025 0.000 2.816 206 G HA2 -0.265 3.695 3.960 0.000 0.000 0.229 206 G HA3 -0.265 3.695 3.960 0.000 0.000 0.229 206 G C 0.587 175.511 174.900 0.040 0.000 1.158 206 G CA 0.930 46.045 45.100 0.025 0.000 0.761 206 G HN 0.752 nan 8.290 nan 0.000 0.636 207 R N -1.425 119.108 120.500 0.055 0.000 2.604 207 R HA 0.562 4.902 4.340 0.000 0.000 0.287 207 R C -1.697 174.689 176.300 0.144 0.000 0.970 207 R CA -0.759 55.383 56.100 0.069 0.000 0.946 207 R CB 1.941 32.265 30.300 0.039 0.000 1.127 207 R HN 0.297 nan 8.270 nan 0.000 0.473 208 Y N 0.208 120.496 120.300 -0.021 0.000 2.358 208 Y HA 0.410 4.960 4.550 0.000 0.000 0.324 208 Y C -1.585 174.287 175.900 -0.046 0.000 1.123 208 Y CA -0.769 57.321 58.100 -0.017 0.000 1.067 208 Y CB 1.487 39.937 38.460 -0.018 0.000 1.230 208 Y HN 0.748 nan 8.280 nan 0.000 0.429 209 A N 4.453 126.911 122.820 -0.602 0.000 2.309 209 A HA 0.635 4.955 4.320 0.000 0.000 0.290 209 A C -0.296 176.716 177.584 -0.954 0.000 1.206 209 A CA 0.036 51.688 52.037 -0.641 0.000 0.850 209 A CB 0.439 19.270 19.000 -0.282 0.000 1.118 209 A HN 0.681 nan 8.150 nan 0.000 0.523 210 S N 1.327 116.515 115.700 -0.853 0.000 2.607 210 S HA 0.808 5.278 4.470 0.000 0.000 0.303 210 S C -1.549 172.665 174.600 -0.643 0.000 1.086 210 S CA -0.386 57.479 58.200 -0.558 0.000 0.995 210 S CB 0.626 63.648 63.200 -0.297 0.000 1.084 210 S HN 0.489 nan 8.310 nan 0.000 0.507 211 Y N 1.541 121.755 120.300 -0.144 0.000 2.331 211 Y HA 0.518 5.068 4.550 -0.000 0.000 0.326 211 Y C 0.357 176.226 175.900 -0.051 0.000 1.020 211 Y CA -0.795 57.254 58.100 -0.085 0.000 1.136 211 Y CB 1.320 39.737 38.460 -0.072 0.000 1.157 211 Y HN 0.440 nan 8.280 nan 0.000 0.444 212 R N 3.043 123.589 120.500 0.077 0.000 2.664 212 R HA 0.663 5.003 4.340 0.000 0.000 0.286 212 R C -1.261 175.093 176.300 0.090 0.000 0.967 212 R CA -1.123 55.020 56.100 0.071 0.000 0.933 212 R CB 2.975 33.308 30.300 0.055 0.000 1.146 212 R HN 0.761 nan 8.270 nan 0.000 0.468 213 I N 1.837 122.452 120.570 0.075 0.000 2.389 213 I HA 0.170 4.340 4.170 0.000 0.000 0.288 213 I C 0.010 176.165 176.117 0.062 0.000 0.999 213 I CA -0.667 60.676 61.300 0.072 0.000 1.129 213 I CB 1.114 39.149 38.000 0.059 0.000 1.288 213 I HN 0.703 nan 8.210 nan 0.000 0.444 214 C N 8.389 127.730 119.300 0.067 0.000 2.641 214 C HA 0.201 4.661 4.460 0.000 0.000 0.412 214 C C 0.377 175.396 174.990 0.047 0.000 1.312 214 C CA 0.055 59.108 59.018 0.059 0.000 1.838 214 C CB -0.541 27.237 27.740 0.063 0.000 2.682 214 C HN 0.829 nan 8.230 nan 0.000 0.627 215 M N 0.000 119.625 119.600 0.041 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.320 55.300 0.034 0.000 0.988 215 M CB 0.000 32.617 32.600 0.029 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411