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 3mrz_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGITID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.541 121.954 120.400 0.023 0.000 2.322 2 K HA 0.660 4.980 4.320 0.000 0.000 0.283 2 K C -0.480 176.130 176.600 0.018 0.000 1.042 2 K CA -0.648 55.652 56.287 0.021 0.000 0.958 2 K CB 0.979 33.488 32.500 0.015 0.000 0.984 2 K HN 0.539 nan 8.250 nan 0.000 0.473 3 V N -0.368 119.558 119.914 0.020 0.000 3.159 3 V HA 0.631 4.751 4.120 0.000 0.000 0.308 3 V C -1.199 174.902 176.094 0.011 0.000 1.190 3 V CA -1.268 61.039 62.300 0.012 0.000 1.037 3 V CB 1.718 33.547 31.823 0.010 0.000 1.060 3 V HN 0.822 nan 8.190 nan 0.000 0.437 4 I N 3.435 124.007 120.570 0.002 0.000 2.448 4 I HA 0.540 4.710 4.170 0.000 0.000 0.281 4 I C -0.453 175.661 176.117 -0.004 0.000 1.027 4 I CA -0.872 60.429 61.300 0.002 0.000 1.111 4 I CB 1.227 39.226 38.000 -0.001 0.000 1.236 4 I HN 0.823 nan 8.210 nan 0.000 0.452 5 L N 6.424 127.649 121.223 0.002 0.000 2.315 5 L HA 0.461 4.801 4.340 0.000 0.000 0.283 5 L C 0.070 176.938 176.870 -0.004 0.000 1.089 5 L CA -0.588 54.251 54.840 -0.002 0.000 0.833 5 L CB 0.528 42.594 42.059 0.013 0.000 1.170 5 L HN 0.713 nan 8.230 nan 0.000 0.442 6 L N 0.786 122.001 121.223 -0.014 0.000 2.990 6 L HA 0.664 5.004 4.340 0.000 0.000 0.231 6 L C -0.231 176.631 176.870 -0.014 0.000 1.341 6 L CA -0.118 54.714 54.840 -0.013 0.000 1.208 6 L CB -0.275 41.774 42.059 -0.017 0.000 1.571 6 L HN 0.809 nan 8.230 nan 0.000 0.453 7 E N 0.965 121.161 120.200 -0.007 0.000 2.478 7 E HA 0.357 4.707 4.350 0.000 0.000 0.293 7 E C -3.012 173.592 176.600 0.008 0.000 1.011 7 E CA -1.308 55.089 56.400 -0.005 0.000 0.834 7 E CB 2.002 31.693 29.700 -0.015 0.000 1.226 7 E HN -0.021 nan 8.360 nan 0.000 0.419 8 P HA 0.107 nan 4.420 nan 0.000 0.263 8 P C -0.561 176.756 177.300 0.029 0.000 1.247 8 P CA 0.324 63.434 63.100 0.017 0.000 0.876 8 P CB 0.003 31.711 31.700 0.013 0.000 0.928 9 L N 3.180 124.427 121.223 0.041 0.000 2.334 9 L HA 0.248 4.588 4.340 0.000 0.000 0.275 9 L C 1.807 178.713 176.870 0.060 0.000 1.036 9 L CA -0.950 53.929 54.840 0.064 0.000 0.807 9 L CB 1.207 43.320 42.059 0.091 0.000 1.231 9 L HN 0.204 nan 8.230 nan 0.000 0.438 10 E N 1.600 121.840 120.200 0.066 0.000 1.992 10 E HA -0.229 4.121 4.350 0.000 0.000 0.202 10 E C 1.298 177.922 176.600 0.040 0.000 1.007 10 E CA 1.516 57.945 56.400 0.047 0.000 0.857 10 E CB -0.319 29.409 29.700 0.046 0.000 0.796 10 E HN 0.679 nan 8.360 nan 0.000 0.486 11 N N 0.556 119.280 118.700 0.040 0.000 2.223 11 N HA -0.121 4.619 4.740 0.000 0.000 0.185 11 N C 1.622 177.152 175.510 0.034 0.000 1.016 11 N CA 0.673 53.735 53.050 0.021 0.000 0.863 11 N CB -0.041 38.441 38.487 -0.009 0.000 0.983 11 N HN -0.011 nan 8.380 nan 0.000 0.429 12 L N -1.066 120.196 121.223 0.066 0.000 1.947 12 L HA 0.292 4.632 4.340 0.000 0.000 0.211 12 L C 1.485 178.385 176.870 0.050 0.000 1.098 12 L CA 1.811 56.695 54.840 0.074 0.000 0.767 12 L CB -1.809 40.319 42.059 0.116 0.000 0.891 12 L HN 0.352 nan 8.230 nan 0.000 0.436 13 G N -1.904 106.924 108.800 0.047 0.000 2.320 13 G HA2 0.233 4.193 3.960 0.000 0.000 0.296 13 G HA3 0.233 4.193 3.960 0.000 0.000 0.296 13 G C -1.657 173.260 174.900 0.029 0.000 1.306 13 G CA -0.675 44.444 45.100 0.033 0.000 0.836 13 G HN 0.125 nan 8.290 nan 0.000 0.517 14 D N -0.606 119.807 120.400 0.021 0.000 2.369 14 D HA 0.377 5.017 4.640 0.000 0.000 0.241 14 D C 1.220 177.528 176.300 0.014 0.000 1.271 14 D CA -0.143 53.866 54.000 0.016 0.000 0.942 14 D CB 0.823 41.630 40.800 0.011 0.000 1.129 14 D HN 0.274 nan 8.370 nan 0.000 0.476 15 V N 0.040 119.959 119.914 0.009 0.000 2.999 15 V HA 0.317 4.437 4.120 0.000 0.000 0.307 15 V C 1.806 177.904 176.094 0.006 0.000 1.084 15 V CA 1.080 63.384 62.300 0.006 0.000 1.155 15 V CB 0.542 32.366 31.823 0.002 0.000 0.975 15 V HN 0.905 nan 8.190 nan 0.000 0.490 16 G N 2.127 110.930 108.800 0.005 0.000 2.284 16 G HA2 -0.265 3.695 3.960 0.000 0.000 0.261 16 G HA3 -0.265 3.695 3.960 0.000 0.000 0.261 16 G C 0.265 175.169 174.900 0.008 0.000 0.997 16 G CA 0.460 45.563 45.100 0.005 0.000 0.621 16 G HN 0.723 nan 8.290 nan 0.000 0.534 17 Q N -0.034 119.773 119.800 0.011 0.000 2.421 17 Q HA 0.497 4.837 4.340 0.000 0.000 0.255 17 Q C -0.084 175.926 176.000 0.015 0.000 1.013 17 Q CA -0.010 55.801 55.803 0.014 0.000 0.895 17 Q CB 1.825 30.573 28.738 0.017 0.000 1.271 17 Q HN 0.216 nan 8.270 nan 0.000 0.460 18 V N 2.668 122.591 119.914 0.016 0.000 2.384 18 V HA 0.476 4.596 4.120 0.000 0.000 0.287 18 V C -0.663 175.444 176.094 0.022 0.000 1.020 18 V CA -0.547 61.763 62.300 0.017 0.000 0.850 18 V CB 1.597 33.428 31.823 0.013 0.000 0.987 18 V HN 0.514 nan 8.190 nan 0.000 0.436 19 V N 4.178 124.109 119.914 0.029 0.000 2.711 19 V HA 0.532 4.652 4.120 0.000 0.000 0.304 19 V C -1.250 174.871 176.094 0.044 0.000 1.097 19 V CA -0.552 61.770 62.300 0.036 0.000 0.906 19 V CB 2.392 34.241 31.823 0.043 0.000 1.015 19 V HN 0.913 nan 8.190 nan 0.000 0.427 20 D N 5.114 125.537 120.400 0.039 0.000 2.348 20 D HA 0.505 5.145 4.640 0.000 0.000 0.253 20 D C 0.200 176.534 176.300 0.057 0.000 1.161 20 D CA 0.528 54.554 54.000 0.043 0.000 0.876 20 D CB 1.667 42.485 40.800 0.031 0.000 1.160 20 D HN 0.746 nan 8.370 nan 0.000 0.459 21 V N -0.766 119.197 119.914 0.082 0.000 3.164 21 V HA 0.544 4.664 4.120 0.000 0.000 0.313 21 V C -0.040 176.118 176.094 0.105 0.000 1.188 21 V CA -1.222 61.146 62.300 0.113 0.000 1.058 21 V CB 1.403 33.364 31.823 0.230 0.000 1.110 21 V HN 0.238 nan 8.190 nan 0.000 0.453 22 K N 1.344 121.814 120.400 0.115 0.000 2.436 22 K HA 0.230 4.550 4.320 0.000 0.000 0.275 22 K C -1.843 174.828 176.600 0.119 0.000 0.999 22 K CA -0.780 55.564 56.287 0.095 0.000 0.980 22 K CB 0.790 33.334 32.500 0.072 0.000 0.919 22 K HN 0.508 nan 8.250 nan 0.000 0.484 23 P HA -0.210 nan 4.420 nan 0.000 0.213 23 P C 1.291 178.636 177.300 0.074 0.000 1.170 23 P CA 1.439 64.577 63.100 0.062 0.000 0.902 23 P CB 0.045 31.770 31.700 0.043 0.000 0.789 24 G N -1.513 107.336 108.800 0.083 0.000 2.440 24 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 24 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 24 G C 1.621 176.600 174.900 0.131 0.000 1.154 24 G CA 0.721 45.873 45.100 0.087 0.000 0.767 24 G HN 0.282 nan 8.290 nan 0.000 0.552 25 Y N 1.642 121.962 120.300 0.034 0.000 2.207 25 Y HA -0.043 4.507 4.550 0.000 0.000 0.287 25 Y C 2.811 178.780 175.900 0.116 0.000 1.156 25 Y CA 1.523 59.656 58.100 0.055 0.000 1.182 25 Y CB 0.064 38.540 38.460 0.027 0.000 0.979 25 Y HN 0.264 nan 8.280 nan 0.000 0.521 26 A N 0.061 122.863 122.820 -0.030 0.000 1.943 26 A HA -0.003 4.317 4.320 0.000 0.000 0.213 26 A C 2.212 179.761 177.584 -0.059 0.000 1.181 26 A CA 0.785 52.755 52.037 -0.112 0.000 0.653 26 A CB -0.512 18.470 19.000 -0.029 0.000 0.833 26 A HN 0.459 nan 8.150 nan 0.000 0.451 27 R N -0.532 119.965 120.500 -0.005 0.000 2.148 27 R HA -0.027 4.313 4.340 0.000 0.000 0.227 27 R C -0.207 176.096 176.300 0.005 0.000 1.103 27 R CA 1.283 57.383 56.100 0.001 0.000 0.983 27 R CB 0.059 30.370 30.300 0.018 0.000 0.874 27 R HN 0.373 nan 8.270 nan 0.000 0.451 28 N N -1.029 117.687 118.700 0.027 0.000 2.517 28 N HA 0.066 4.806 4.740 0.000 0.000 0.285 28 N C -1.084 174.501 175.510 0.125 0.000 1.528 28 N CA -0.015 53.068 53.050 0.054 0.000 0.892 28 N CB 1.110 39.634 38.487 0.061 0.000 1.356 28 N HN 0.224 nan 8.380 nan 0.000 0.495 29 Y N -0.788 119.442 120.300 -0.115 0.000 3.222 29 Y HA 0.231 4.781 4.550 -0.000 0.000 0.175 29 Y C 0.883 176.663 175.900 -0.199 0.000 1.017 29 Y CA 0.048 58.062 58.100 -0.144 0.000 1.751 29 Y CB -0.217 38.148 38.460 -0.159 0.000 1.390 29 Y HN -0.107 nan 8.280 nan 0.000 0.326 30 L N 0.266 121.304 121.223 -0.309 0.000 1.961 30 L HA -0.158 4.182 4.340 0.000 0.000 0.209 30 L C 2.150 178.878 176.870 -0.236 0.000 1.075 30 L CA 1.751 56.382 54.840 -0.348 0.000 0.749 30 L CB -0.838 41.033 42.059 -0.314 0.000 0.890 30 L HN 0.381 nan 8.230 nan 0.000 0.433 31 L N 0.454 121.583 121.223 -0.157 0.000 2.013 31 L HA -0.132 4.208 4.340 0.000 0.000 0.212 31 L C -0.343 176.464 176.870 -0.104 0.000 1.073 31 L CA 2.248 57.025 54.840 -0.105 0.000 0.753 31 L CB -1.666 40.352 42.059 -0.068 0.000 0.890 31 L HN 0.064 nan 8.230 nan 0.000 0.432 32 P HA -0.156 nan 4.420 nan 0.000 0.214 32 P C 1.065 178.295 177.300 -0.115 0.000 1.163 32 P CA 1.558 64.606 63.100 -0.087 0.000 0.883 32 P CB -0.179 31.482 31.700 -0.065 0.000 0.788 33 R N -1.046 119.342 120.500 -0.186 0.000 2.346 33 R HA 0.165 4.505 4.340 0.000 0.000 0.199 33 R C 0.872 177.069 176.300 -0.171 0.000 1.015 33 R CA 0.794 56.771 56.100 -0.204 0.000 1.058 33 R CB -0.908 29.186 30.300 -0.345 0.000 0.921 33 R HN 0.227 nan 8.270 nan 0.000 0.475 34 G N 1.534 110.247 108.800 -0.144 0.000 2.298 34 G HA2 -0.242 3.718 3.960 0.000 0.000 0.287 34 G HA3 -0.242 3.718 3.960 0.000 0.000 0.287 34 G C 0.430 175.261 174.900 -0.114 0.000 1.075 34 G CA -0.050 44.986 45.100 -0.108 0.000 0.960 34 G HN 0.336 nan 8.290 nan 0.000 0.502 35 L N -1.411 119.724 121.223 -0.146 0.000 2.470 35 L HA 0.617 4.957 4.340 0.000 0.000 0.219 35 L C 1.506 178.326 176.870 -0.084 0.000 1.071 35 L CA 1.109 55.874 54.840 -0.125 0.000 0.850 35 L CB 0.018 41.968 42.059 -0.181 0.000 1.040 35 L HN 0.685 nan 8.230 nan 0.000 0.475 36 A N -0.762 122.005 122.820 -0.088 0.000 2.529 36 A HA 0.774 5.094 4.320 0.000 0.000 0.296 36 A C -1.500 176.052 177.584 -0.053 0.000 1.205 36 A CA -0.422 51.580 52.037 -0.057 0.000 0.671 36 A CB 1.734 20.705 19.000 -0.050 0.000 1.301 36 A HN -0.225 nan 8.150 nan 0.000 0.450 37 V N 0.197 120.089 119.914 -0.035 0.000 2.888 37 V HA 0.418 4.538 4.120 0.000 0.000 0.309 37 V C -0.794 175.288 176.094 -0.019 0.000 1.114 37 V CA -0.606 61.676 62.300 -0.030 0.000 0.940 37 V CB 1.731 33.539 31.823 -0.024 0.000 1.021 37 V HN 1.009 nan 8.190 nan 0.000 0.426 38 L N 3.935 125.148 121.223 -0.017 0.000 2.660 38 L HA 0.315 4.655 4.340 0.000 0.000 0.272 38 L C 1.068 177.935 176.870 -0.005 0.000 1.194 38 L CA 0.659 55.493 54.840 -0.009 0.000 0.945 38 L CB 0.467 42.522 42.059 -0.008 0.000 1.212 38 L HN 0.890 nan 8.230 nan 0.000 0.490 39 A N 4.145 126.965 122.820 -0.000 0.000 3.051 39 A HA 0.283 4.603 4.320 0.000 0.000 0.257 39 A C 0.913 178.498 177.584 0.002 0.000 1.785 39 A CA 0.164 52.202 52.037 0.001 0.000 1.420 39 A CB -1.596 17.407 19.000 0.005 0.000 1.063 39 A HN 0.874 nan 8.150 nan 0.000 0.630 40 T N -2.551 112.003 114.554 0.000 0.000 2.748 40 T HA 0.091 4.441 4.350 0.000 0.000 0.304 40 T C 0.944 175.645 174.700 0.001 0.000 1.041 40 T CA 0.329 62.429 62.100 0.001 0.000 1.033 40 T CB 0.666 69.533 68.868 -0.001 0.000 0.995 40 T HN 0.577 nan 8.240 nan 0.000 0.536 41 E N -0.123 120.078 120.200 0.001 0.000 2.265 41 E HA -0.161 4.189 4.350 0.000 0.000 0.196 41 E C 2.099 178.699 176.600 0.001 0.000 0.996 41 E CA 1.047 57.447 56.400 0.001 0.000 0.832 41 E CB -0.226 29.475 29.700 0.002 0.000 0.756 41 E HN 0.708 nan 8.360 nan 0.000 0.491 42 S N 0.224 115.924 115.700 -0.000 0.000 2.371 42 S HA -0.104 4.366 4.470 0.000 0.000 0.224 42 S C 1.611 176.210 174.600 -0.001 0.000 1.029 42 S CA 1.316 59.516 58.200 -0.001 0.000 0.978 42 S CB -0.146 63.053 63.200 -0.002 0.000 0.833 42 S HN 0.322 nan 8.310 nan 0.000 0.466 43 N N 1.606 120.305 118.700 -0.002 0.000 2.250 43 N HA 0.121 4.861 4.740 0.000 0.000 0.181 43 N C 1.726 177.235 175.510 -0.001 0.000 1.017 43 N CA 0.811 53.859 53.050 -0.002 0.000 0.866 43 N CB -0.629 37.856 38.487 -0.004 0.000 0.985 43 N HN 0.378 nan 8.380 nan 0.000 0.429 44 L N 0.788 122.011 121.223 0.000 0.000 2.042 44 L HA -0.158 4.182 4.340 0.000 0.000 0.210 44 L C 2.167 179.038 176.870 0.001 0.000 1.076 44 L CA 1.142 55.983 54.840 0.002 0.000 0.749 44 L CB -0.345 41.715 42.059 0.003 0.000 0.893 44 L HN 0.090 nan 8.230 nan 0.000 0.432 45 K N 0.350 120.750 120.400 0.001 0.000 2.026 45 K HA -0.096 4.224 4.320 0.000 0.000 0.208 45 K C 2.151 178.751 176.600 0.001 0.000 1.048 45 K CA 1.546 57.834 56.287 0.001 0.000 0.929 45 K CB -0.545 31.956 32.500 0.001 0.000 0.713 45 K HN 0.277 nan 8.250 nan 0.000 0.439 46 A N 1.036 123.856 122.820 -0.000 0.000 2.125 46 A HA -0.111 4.209 4.320 0.000 0.000 0.219 46 A C 2.068 179.651 177.584 -0.001 0.000 1.156 46 A CA 0.920 52.956 52.037 -0.001 0.000 0.671 46 A CB -0.308 18.691 19.000 -0.002 0.000 0.794 46 A HN 0.190 nan 8.150 nan 0.000 0.459 47 L N -0.703 120.520 121.223 0.000 0.000 2.249 47 L HA 0.065 4.405 4.340 0.000 0.000 0.207 47 L C 1.917 178.788 176.870 0.002 0.000 1.090 47 L CA 1.480 56.320 54.840 0.001 0.000 0.802 47 L CB -0.393 41.666 42.059 0.001 0.000 0.947 47 L HN 0.270 nan 8.230 nan 0.000 0.453 48 E N 0.136 120.337 120.200 0.002 0.000 2.265 48 E HA -0.152 4.198 4.350 0.000 0.000 0.196 48 E C 2.110 178.712 176.600 0.003 0.000 0.996 48 E CA 1.048 57.450 56.400 0.003 0.000 0.832 48 E CB -0.294 29.407 29.700 0.003 0.000 0.756 48 E HN 0.598 nan 8.360 nan 0.000 0.491 49 A N 1.743 124.564 122.820 0.002 0.000 1.855 49 A HA -0.152 4.168 4.320 0.000 0.000 0.215 49 A C 2.170 179.755 177.584 0.003 0.000 1.191 49 A CA 1.096 53.134 52.037 0.002 0.000 0.613 49 A CB -0.380 18.621 19.000 0.001 0.000 0.829 49 A HN 0.097 nan 8.150 nan 0.000 0.442 50 R N -0.497 120.004 120.500 0.002 0.000 2.127 50 R HA -0.105 4.235 4.340 0.000 0.000 0.238 50 R C 1.873 178.175 176.300 0.004 0.000 1.134 50 R CA 1.322 57.423 56.100 0.002 0.000 0.975 50 R CB -0.477 29.823 30.300 0.001 0.000 0.865 50 R HN 0.452 nan 8.270 nan 0.000 0.447 51 I N 0.784 121.356 120.570 0.004 0.000 2.141 51 I HA -0.191 3.979 4.170 0.000 0.000 0.236 51 I C 2.368 178.489 176.117 0.007 0.000 1.071 51 I CA 1.379 62.683 61.300 0.006 0.000 1.345 51 I CB -0.970 37.033 38.000 0.006 0.000 1.066 51 I HN 0.111 nan 8.210 nan 0.000 0.406 52 R N 0.767 121.271 120.500 0.006 0.000 2.096 52 R HA -0.120 4.220 4.340 0.000 0.000 0.235 52 R C 2.377 178.682 176.300 0.008 0.000 1.127 52 R CA 1.544 57.648 56.100 0.007 0.000 0.968 52 R CB -0.441 29.862 30.300 0.005 0.000 0.861 52 R HN 0.399 nan 8.270 nan 0.000 0.440 53 A N 0.976 123.800 122.820 0.007 0.000 1.845 53 A HA -0.257 4.063 4.320 0.000 0.000 0.215 53 A C 2.102 179.693 177.584 0.010 0.000 1.195 53 A CA 1.494 53.536 52.037 0.008 0.000 0.616 53 A CB -0.662 18.342 19.000 0.006 0.000 0.832 53 A HN 0.374 nan 8.150 nan 0.000 0.443 54 Q N -0.681 119.125 119.800 0.010 0.000 2.226 54 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 54 Q C 2.104 178.115 176.000 0.018 0.000 0.975 54 Q CA 1.218 57.029 55.803 0.013 0.000 0.866 54 Q CB -0.308 28.436 28.738 0.009 0.000 0.915 54 Q HN 0.631 nan 8.270 nan 0.000 0.440 55 A N 2.326 125.156 122.820 0.016 0.000 1.828 55 A HA -0.236 4.084 4.320 0.000 0.000 0.215 55 A C 1.945 179.541 177.584 0.021 0.000 1.203 55 A CA 1.980 54.028 52.037 0.018 0.000 0.614 55 A CB -0.640 18.368 19.000 0.013 0.000 0.844 55 A HN 0.523 nan 8.150 nan 0.000 0.445 56 K N -0.503 119.907 120.400 0.016 0.000 2.504 56 K HA -0.027 4.293 4.320 0.000 0.000 0.195 56 K C 1.939 178.551 176.600 0.019 0.000 1.036 56 K CA 1.062 57.358 56.287 0.014 0.000 0.984 56 K CB -0.126 32.380 32.500 0.009 0.000 0.788 56 K HN 0.412 nan 8.250 nan 0.000 0.488 57 R N 1.235 121.748 120.500 0.022 0.000 2.062 57 R HA 0.034 4.374 4.340 0.000 0.000 0.229 57 R C 2.038 178.364 176.300 0.042 0.000 1.128 57 R CA 1.071 57.187 56.100 0.026 0.000 0.960 57 R CB -0.092 30.221 30.300 0.021 0.000 0.855 57 R HN 0.242 nan 8.270 nan 0.000 0.432 58 L N -0.366 120.890 121.223 0.055 0.000 2.307 58 L HA 0.155 4.495 4.340 0.000 0.000 0.211 58 L C 2.444 179.380 176.870 0.110 0.000 1.099 58 L CA 0.568 55.469 54.840 0.103 0.000 0.816 58 L CB -0.242 41.877 42.059 0.100 0.000 0.952 58 L HN 0.250 nan 8.230 nan 0.000 0.455 59 A N 0.006 122.858 122.820 0.053 0.000 2.015 59 A HA -0.202 4.118 4.320 0.000 0.000 0.219 59 A C 2.226 179.806 177.584 -0.007 0.000 1.163 59 A CA 1.496 53.542 52.037 0.014 0.000 0.646 59 A CB -0.253 18.753 19.000 0.009 0.000 0.806 59 A HN 0.436 nan 8.150 nan 0.000 0.448 60 E N -0.597 119.610 120.200 0.011 0.000 2.250 60 E HA -0.026 4.324 4.350 0.000 0.000 0.192 60 E C 2.112 178.720 176.600 0.013 0.000 0.986 60 E CA 0.098 56.501 56.400 0.005 0.000 0.849 60 E CB 0.021 29.728 29.700 0.012 0.000 0.797 60 E HN 0.562 nan 8.360 nan 0.000 0.482 61 R N 0.438 120.965 120.500 0.045 0.000 2.115 61 R HA -0.072 4.268 4.340 0.000 0.000 0.230 61 R C 2.332 178.666 176.300 0.057 0.000 1.111 61 R CA 1.194 57.345 56.100 0.086 0.000 0.976 61 R CB -0.066 30.322 30.300 0.146 0.000 0.870 61 R HN -0.014 nan 8.270 nan 0.000 0.445 62 K N 0.547 120.888 120.400 -0.098 0.000 2.228 62 K HA 0.006 4.326 4.320 0.000 0.000 0.202 62 K C 1.850 178.331 176.600 -0.198 0.000 1.051 62 K CA 0.950 56.970 56.287 -0.445 0.000 0.960 62 K CB 0.092 32.141 32.500 -0.752 0.000 0.743 62 K HN 0.112 nan 8.250 nan 0.000 0.458 63 A N 0.717 123.477 122.820 -0.101 0.000 2.066 63 A HA -0.120 4.200 4.320 0.000 0.000 0.218 63 A C 1.833 179.398 177.584 -0.032 0.000 1.157 63 A CA 1.455 53.458 52.037 -0.058 0.000 0.670 63 A CB -0.244 18.736 19.000 -0.034 0.000 0.804 63 A HN 0.391 nan 8.150 nan 0.000 0.453 64 E N -0.033 120.157 120.200 -0.017 0.000 2.140 64 E HA 0.190 4.540 4.350 0.000 0.000 0.191 64 E C 1.836 178.444 176.600 0.013 0.000 0.973 64 E CA 1.023 57.426 56.400 0.005 0.000 0.829 64 E CB -0.356 29.358 29.700 0.023 0.000 0.781 64 E HN 0.385 nan 8.360 nan 0.000 0.466 65 A N 0.346 123.176 122.820 0.016 0.000 2.216 65 A HA -0.087 4.233 4.320 0.000 0.000 0.214 65 A C 1.870 179.459 177.584 0.008 0.000 1.160 65 A CA 1.336 53.397 52.037 0.039 0.000 0.725 65 A CB -0.464 18.578 19.000 0.069 0.000 0.784 65 A HN 0.208 nan 8.150 nan 0.000 0.472 66 E N -0.266 119.921 120.200 -0.022 0.000 2.158 66 E HA -0.075 4.275 4.350 0.000 0.000 0.191 66 E C 2.051 178.645 176.600 -0.011 0.000 0.982 66 E CA 0.819 57.204 56.400 -0.025 0.000 0.823 66 E CB -0.015 29.662 29.700 -0.038 0.000 0.766 66 E HN 0.391 nan 8.360 nan 0.000 0.468 67 R N -0.279 120.217 120.500 -0.007 0.000 2.090 67 R HA 0.082 4.422 4.340 0.000 0.000 0.228 67 R C 2.140 178.435 176.300 -0.008 0.000 1.110 67 R CA 0.821 56.917 56.100 -0.007 0.000 0.973 67 R CB -0.481 29.815 30.300 -0.006 0.000 0.869 67 R HN 0.233 nan 8.270 nan 0.000 0.440 68 L N 0.245 121.469 121.223 0.001 0.000 2.201 68 L HA -0.076 4.264 4.340 0.000 0.000 0.212 68 L C 2.108 178.980 176.870 0.003 0.000 1.105 68 L CA 1.011 55.849 54.840 -0.003 0.000 0.775 68 L CB -0.397 41.675 42.059 0.022 0.000 0.913 68 L HN 0.085 nan 8.230 nan 0.000 0.440 69 K N 0.533 120.941 120.400 0.013 0.000 2.097 69 K HA -0.152 4.168 4.320 0.000 0.000 0.205 69 K C 1.980 178.579 176.600 -0.001 0.000 1.050 69 K CA 1.216 57.511 56.287 0.014 0.000 0.938 69 K CB 0.069 32.576 32.500 0.011 0.000 0.718 69 K HN 0.173 nan 8.250 nan 0.000 0.442 70 E N 0.045 120.240 120.200 -0.008 0.000 2.112 70 E HA -0.084 4.266 4.350 0.000 0.000 0.190 70 E C 2.067 178.654 176.600 -0.022 0.000 0.979 70 E CA 1.078 57.470 56.400 -0.013 0.000 0.814 70 E CB -0.017 29.675 29.700 -0.013 0.000 0.762 70 E HN 0.469 nan 8.360 nan 0.000 0.460 71 I N 0.054 120.605 120.570 -0.032 0.000 2.810 71 I HA -0.108 4.062 4.170 0.000 0.000 0.262 71 I C 1.571 177.646 176.117 -0.070 0.000 1.131 71 I CA 0.242 61.510 61.300 -0.052 0.000 1.453 71 I CB 0.248 38.210 38.000 -0.063 0.000 1.161 71 I HN -0.021 nan 8.210 nan 0.000 0.444 72 L N 0.967 122.151 121.223 -0.066 0.000 2.362 72 L HA -0.121 4.219 4.340 0.000 0.000 0.219 72 L C 2.121 178.966 176.870 -0.042 0.000 1.134 72 L CA 1.431 56.227 54.840 -0.074 0.000 0.807 72 L CB -1.343 40.674 42.059 -0.071 0.000 0.927 72 L HN 0.339 nan 8.230 nan 0.000 0.447 73 E N 0.163 120.348 120.200 -0.025 0.000 2.122 73 E HA -0.035 4.315 4.350 0.000 0.000 0.190 73 E C 0.858 177.448 176.600 -0.015 0.000 0.977 73 E CA 0.454 56.848 56.400 -0.010 0.000 0.820 73 E CB 0.215 29.914 29.700 -0.002 0.000 0.770 73 E HN 0.237 nan 8.360 nan 0.000 0.462 74 N N 0.462 119.148 118.700 -0.024 0.000 2.758 74 N HA 0.196 4.936 4.740 0.000 0.000 0.293 74 N C -1.205 174.286 175.510 -0.031 0.000 1.273 74 N CA -0.014 53.023 53.050 -0.022 0.000 1.022 74 N CB 0.683 39.159 38.487 -0.018 0.000 1.334 74 N HN 0.020 nan 8.380 nan 0.000 0.519 75 L N -0.015 121.186 121.223 -0.038 0.000 2.705 75 L HA 0.249 4.589 4.340 0.000 0.000 0.260 75 L C -0.398 176.451 176.870 -0.034 0.000 0.921 75 L CA -0.464 54.347 54.840 -0.047 0.000 0.948 75 L CB 1.409 43.403 42.059 -0.109 0.000 1.427 75 L HN 0.126 nan 8.230 nan 0.000 0.432 76 T N 2.116 116.666 114.554 -0.006 0.000 2.909 76 T HA 0.509 4.859 4.350 0.000 0.000 0.289 76 T C -0.060 174.658 174.700 0.030 0.000 1.005 76 T CA -0.609 61.496 62.100 0.009 0.000 1.084 76 T CB 1.136 70.011 68.868 0.012 0.000 0.975 76 T HN 0.662 nan 8.240 nan 0.000 0.509 77 L N 4.090 125.333 121.223 0.034 0.000 2.297 77 L HA 0.326 4.666 4.340 0.000 0.000 0.277 77 L C 0.587 177.490 176.870 0.056 0.000 1.040 77 L CA -0.712 54.165 54.840 0.061 0.000 0.867 77 L CB 0.522 42.608 42.059 0.045 0.000 1.244 77 L HN 1.074 nan 8.230 nan 0.000 0.433 78 T N 2.009 116.597 114.554 0.058 0.000 2.870 78 T HA 0.379 4.729 4.350 0.000 0.000 0.300 78 T C -0.036 174.683 174.700 0.031 0.000 0.989 78 T CA -0.557 61.564 62.100 0.034 0.000 1.139 78 T CB 1.060 69.941 68.868 0.023 0.000 0.920 78 T HN 0.278 nan 8.240 nan 0.000 0.537 79 I N 4.762 125.349 120.570 0.028 0.000 2.466 79 I HA 0.313 4.483 4.170 0.000 0.000 0.279 79 I C -2.632 173.496 176.117 0.018 0.000 1.033 79 I CA -3.201 58.115 61.300 0.027 0.000 1.123 79 I CB 1.206 39.230 38.000 0.041 0.000 1.237 79 I HN 0.447 nan 8.210 nan 0.000 0.460 80 P HA 0.137 nan 4.420 nan 0.000 0.259 80 P C -0.280 177.019 177.300 -0.002 0.000 1.635 80 P CA 0.269 63.368 63.100 -0.003 0.000 1.199 80 P CB 0.167 31.860 31.700 -0.012 0.000 1.850 81 V N 2.554 122.472 119.914 0.007 0.000 2.881 81 V HA 0.460 4.580 4.120 0.000 0.000 0.316 81 V C 0.801 176.891 176.094 -0.005 0.000 1.070 81 V CA -1.137 61.170 62.300 0.013 0.000 0.976 81 V CB 2.255 34.104 31.823 0.044 0.000 1.038 81 V HN 0.229 nan 8.190 nan 0.000 0.446 82 R N 0.922 121.405 120.500 -0.027 0.000 2.577 82 R HA 0.768 5.108 4.340 0.000 0.000 0.269 82 R C -0.493 175.854 176.300 0.079 0.000 1.084 82 R CA 0.212 56.241 56.100 -0.118 0.000 1.163 82 R CB 1.268 31.311 30.300 -0.428 0.000 1.100 82 R HN 1.045 nan 8.270 nan 0.000 0.547 83 A N 0.724 123.631 122.820 0.144 0.000 2.599 83 A HA 0.440 4.760 4.320 0.000 0.000 0.294 83 A C -0.007 177.803 177.584 0.376 0.000 1.055 83 A CA -0.319 51.927 52.037 0.349 0.000 0.683 83 A CB 1.083 20.179 19.000 0.160 0.000 1.278 83 A HN 0.806 nan 8.150 nan 0.000 0.412 84 G N -0.206 108.776 108.800 0.303 0.000 2.699 84 G HA2 0.289 4.249 3.960 0.000 0.000 0.214 84 G HA3 0.289 4.249 3.960 0.000 0.000 0.214 84 G C 0.488 175.459 174.900 0.119 0.000 1.350 84 G CA 1.528 46.748 45.100 0.200 0.000 0.873 84 G HN 0.659 nan 8.290 nan 0.000 0.570 85 E N -1.748 118.496 120.200 0.073 0.000 2.633 85 E HA 0.162 4.512 4.350 0.000 0.000 0.222 85 E C 1.163 177.790 176.600 0.044 0.000 0.899 85 E CA 0.482 56.913 56.400 0.052 0.000 1.292 85 E CB 1.392 31.115 29.700 0.037 0.000 1.257 85 E HN 0.372 nan 8.360 nan 0.000 0.626 86 T N -0.194 114.388 114.554 0.048 0.000 3.367 86 T HA 0.177 4.527 4.350 0.000 0.000 0.273 86 T C 0.250 174.986 174.700 0.059 0.000 0.879 86 T CA -0.059 62.070 62.100 0.048 0.000 0.952 86 T CB 1.375 70.265 68.868 0.037 0.000 1.236 86 T HN -0.175 nan 8.240 nan 0.000 0.532 87 K N 1.467 121.898 120.400 0.051 0.000 2.164 87 K HA 0.575 4.895 4.320 0.000 0.000 0.258 87 K C -0.652 175.990 176.600 0.070 0.000 0.951 87 K CA -0.871 55.446 56.287 0.050 0.000 0.844 87 K CB 1.627 34.138 32.500 0.019 0.000 1.099 87 K HN 0.022 nan 8.250 nan 0.000 0.435 88 I N 2.827 123.447 120.570 0.084 0.000 2.754 88 I HA -0.128 4.042 4.170 0.000 0.000 0.285 88 I C 1.448 177.645 176.117 0.133 0.000 1.166 88 I CA 0.446 61.820 61.300 0.124 0.000 1.417 88 I CB -0.151 37.912 38.000 0.105 0.000 1.382 88 I HN 0.661 nan 8.210 nan 0.000 0.588 89 Y N 4.568 124.879 120.300 0.017 0.000 2.118 89 Y HA -0.139 4.411 4.550 0.000 0.000 0.260 89 Y C 2.126 178.033 175.900 0.012 0.000 1.087 89 Y CA 2.186 60.294 58.100 0.013 0.000 1.075 89 Y CB -0.996 37.471 38.460 0.011 0.000 0.995 89 Y HN 0.705 nan 8.280 nan 0.000 0.475 90 G N -1.399 107.525 108.800 0.206 0.000 2.529 90 G HA2 0.125 4.085 3.960 0.000 0.000 0.167 90 G HA3 0.125 4.085 3.960 0.000 0.000 0.167 90 G C -0.564 174.376 174.900 0.066 0.000 1.615 90 G CA 0.907 46.072 45.100 0.108 0.000 0.885 90 G HN 0.374 nan 8.290 nan 0.000 0.394 91 S N -2.496 113.238 115.700 0.057 0.000 2.635 91 S HA 0.216 4.686 4.470 0.000 0.000 0.327 91 S C -1.411 173.210 174.600 0.036 0.000 0.917 91 S CA -0.280 57.945 58.200 0.040 0.000 0.827 91 S CB 0.679 63.894 63.200 0.025 0.000 1.065 91 S HN 1.208 nan 8.310 nan 0.000 0.474 92 V N 6.609 126.545 119.914 0.038 0.000 2.364 92 V HA 0.827 4.947 4.120 0.000 0.000 0.272 92 V C 0.535 176.644 176.094 0.026 0.000 1.036 92 V CA 0.920 63.242 62.300 0.036 0.000 0.880 92 V CB 0.630 32.481 31.823 0.046 0.000 0.991 92 V HN 1.083 nan 8.190 nan 0.000 0.460 93 T N 4.095 118.663 114.554 0.023 0.000 2.855 93 T HA 0.657 5.007 4.350 0.000 0.000 0.275 93 T C 1.425 176.141 174.700 0.027 0.000 1.022 93 T CA 0.039 62.150 62.100 0.019 0.000 0.977 93 T CB 1.134 70.012 68.868 0.016 0.000 1.559 93 T HN 0.972 nan 8.240 nan 0.000 0.600 94 A N 0.544 123.381 122.820 0.029 0.000 1.933 94 A HA -0.038 4.282 4.320 0.000 0.000 0.218 94 A C 2.340 179.949 177.584 0.041 0.000 1.175 94 A CA 1.601 53.663 52.037 0.041 0.000 0.628 94 A CB -1.007 18.021 19.000 0.047 0.000 0.814 94 A HN 0.844 nan 8.150 nan 0.000 0.444 95 K N -0.282 120.138 120.400 0.033 0.000 2.002 95 K HA -0.142 4.178 4.320 0.000 0.000 0.209 95 K C 1.468 178.084 176.600 0.027 0.000 1.048 95 K CA 1.406 57.711 56.287 0.029 0.000 0.930 95 K CB -0.323 32.191 32.500 0.024 0.000 0.714 95 K HN 0.356 nan 8.250 nan 0.000 0.438 96 D N 0.784 121.200 120.400 0.027 0.000 2.228 96 D HA -0.154 4.486 4.640 0.000 0.000 0.203 96 D C 1.777 178.094 176.300 0.028 0.000 0.988 96 D CA 0.940 54.956 54.000 0.027 0.000 0.864 96 D CB 0.013 40.831 40.800 0.030 0.000 0.928 96 D HN 0.133 nan 8.370 nan 0.000 0.469 97 I N 0.849 121.437 120.570 0.030 0.000 2.260 97 I HA -0.073 4.097 4.170 0.000 0.000 0.237 97 I C 2.534 178.661 176.117 0.016 0.000 1.075 97 I CA 0.565 61.882 61.300 0.028 0.000 1.376 97 I CB -1.469 36.552 38.000 0.034 0.000 1.107 97 I HN -0.128 nan 8.210 nan 0.000 0.420 98 A N 0.303 123.133 122.820 0.015 0.000 2.024 98 A HA -0.238 4.082 4.320 0.000 0.000 0.220 98 A C 2.322 179.910 177.584 0.007 0.000 1.164 98 A CA 1.855 53.893 52.037 0.001 0.000 0.643 98 A CB -0.647 18.365 19.000 0.020 0.000 0.806 98 A HN 0.554 nan 8.150 nan 0.000 0.451 99 E N -0.307 119.902 120.200 0.015 0.000 2.008 99 E HA -0.025 4.325 4.350 0.000 0.000 0.191 99 E C 2.197 178.805 176.600 0.014 0.000 0.986 99 E CA 0.823 57.232 56.400 0.014 0.000 0.807 99 E CB -0.239 29.470 29.700 0.015 0.000 0.766 99 E HN 0.492 nan 8.360 nan 0.000 0.450 100 A N 0.946 123.776 122.820 0.017 0.000 2.019 100 A HA -0.139 4.181 4.320 0.000 0.000 0.219 100 A C 2.074 179.678 177.584 0.033 0.000 1.164 100 A CA 0.970 53.018 52.037 0.017 0.000 0.644 100 A CB -0.488 18.524 19.000 0.019 0.000 0.805 100 A HN 0.375 nan 8.150 nan 0.000 0.449 101 L N -0.513 120.735 121.223 0.041 0.000 2.141 101 L HA -0.014 4.326 4.340 0.000 0.000 0.209 101 L C 2.474 179.392 176.870 0.079 0.000 1.094 101 L CA 2.338 57.221 54.840 0.072 0.000 0.763 101 L CB -0.593 41.472 42.059 0.011 0.000 0.908 101 L HN 0.308 nan 8.230 nan 0.000 0.437 102 S N -1.242 114.479 115.700 0.034 0.000 2.461 102 S HA -0.047 4.423 4.470 0.000 0.000 0.228 102 S C 2.065 176.681 174.600 0.027 0.000 1.005 102 S CA 0.660 58.876 58.200 0.027 0.000 0.942 102 S CB -0.096 63.111 63.200 0.011 0.000 0.776 102 S HN 0.514 nan 8.310 nan 0.000 0.514 103 R N 0.185 120.695 120.500 0.016 0.000 2.064 103 R HA 0.177 4.517 4.340 0.000 0.000 0.221 103 R C 2.508 178.778 176.300 -0.050 0.000 1.136 103 R CA 0.918 57.012 56.100 -0.011 0.000 0.980 103 R CB -0.361 29.930 30.300 -0.015 0.000 0.876 103 R HN 0.445 nan 8.270 nan 0.000 0.437 104 Q N -0.589 119.161 119.800 -0.084 0.000 2.364 104 Q HA -0.155 4.185 4.340 0.000 0.000 0.209 104 Q C 0.571 176.241 176.000 -0.550 0.000 0.977 104 Q CA 1.461 57.091 55.803 -0.288 0.000 0.885 104 Q CB 0.142 28.692 28.738 -0.313 0.000 0.941 104 Q HN 0.545 nan 8.270 nan 0.000 0.464 105 H N -3.469 115.591 119.070 -0.016 0.000 1.985 105 H HA 0.288 4.844 4.556 0.000 0.000 0.159 105 H C 1.010 176.329 175.328 -0.016 0.000 1.010 105 H CA 0.352 56.390 56.048 -0.016 0.000 1.075 105 H CB 0.849 30.599 29.762 -0.021 0.000 0.963 105 H HN 0.157 nan 8.280 nan 0.000 0.330 106 G N 0.275 109.152 108.800 0.129 0.000 3.288 106 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 106 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 106 G C -0.470 174.451 174.900 0.034 0.000 0.944 106 G CA -0.144 44.990 45.100 0.057 0.000 0.854 106 G HN 0.255 nan 8.290 nan 0.000 0.632 107 I N 3.093 123.682 120.570 0.031 0.000 2.618 107 I HA 0.518 4.688 4.170 0.000 0.000 0.284 107 I C 0.241 176.343 176.117 -0.025 0.000 1.146 107 I CA 0.263 61.553 61.300 -0.017 0.000 1.425 107 I CB 0.842 38.804 38.000 -0.064 0.000 1.383 107 I HN 0.014 nan 8.210 nan 0.000 0.562 108 T N 9.467 124.007 114.554 -0.024 0.000 2.743 108 T HA 0.579 4.929 4.350 0.000 0.000 0.293 108 T C -0.121 174.559 174.700 -0.032 0.000 0.945 108 T CA -0.284 61.808 62.100 -0.015 0.000 1.030 108 T CB 0.134 69.006 68.868 0.006 0.000 0.912 108 T HN 0.525 nan 8.240 nan 0.000 0.483 109 I N -0.171 120.377 120.570 -0.037 0.000 2.827 109 I HA 0.600 4.770 4.170 0.000 0.000 0.298 109 I C -1.456 174.697 176.117 0.060 0.000 1.235 109 I CA -1.153 60.120 61.300 -0.045 0.000 1.021 109 I CB 2.359 40.164 38.000 -0.326 0.000 1.259 109 I HN 0.301 nan 8.210 nan 0.000 0.427 110 D N 7.289 127.803 120.400 0.191 0.000 2.177 110 D HA 0.381 5.021 4.640 0.000 0.000 0.247 110 D C -1.719 174.701 176.300 0.200 0.000 1.063 110 D CA -1.478 52.618 54.000 0.160 0.000 0.867 110 D CB 2.057 42.935 40.800 0.131 0.000 1.168 110 D HN 0.399 nan 8.370 nan 0.000 0.445 111 P HA -0.104 nan 4.420 nan 0.000 0.226 111 P C 0.909 178.259 177.300 0.083 0.000 1.153 111 P CA 0.730 63.891 63.100 0.102 0.000 0.777 111 P CB 0.624 32.361 31.700 0.061 0.000 0.794 112 K N 0.370 120.809 120.400 0.065 0.000 2.031 112 K HA -0.010 4.310 4.320 0.000 0.000 0.205 112 K C 2.121 178.712 176.600 -0.014 0.000 1.049 112 K CA 1.012 57.312 56.287 0.022 0.000 0.939 112 K CB -0.498 32.008 32.500 0.011 0.000 0.717 112 K HN 0.169 nan 8.250 nan 0.000 0.438 113 R N 1.059 121.540 120.500 -0.032 0.000 2.115 113 R HA 0.008 4.348 4.340 0.000 0.000 0.230 113 R C 1.360 177.463 176.300 -0.328 0.000 1.111 113 R CA 0.117 56.064 56.100 -0.254 0.000 0.976 113 R CB -1.081 28.940 30.300 -0.466 0.000 0.870 113 R HN 0.187 nan 8.270 nan 0.000 0.445 114 L N 2.712 123.939 121.223 0.006 0.000 2.597 114 L HA 0.090 4.430 4.340 0.000 0.000 0.271 114 L C -0.073 176.824 176.870 0.046 0.000 1.157 114 L CA -0.220 54.731 54.840 0.185 0.000 0.928 114 L CB 0.382 42.633 42.059 0.319 0.000 1.216 114 L HN 0.091 nan 8.230 nan 0.000 0.481 115 A N 6.840 129.665 122.820 0.008 0.000 2.639 115 A HA 0.400 4.720 4.320 0.000 0.000 0.295 115 A C -0.548 177.044 177.584 0.014 0.000 1.443 115 A CA 0.052 52.085 52.037 -0.006 0.000 1.117 115 A CB -0.480 18.510 19.000 -0.017 0.000 1.098 115 A HN 0.635 nan 8.150 nan 0.000 0.552 116 L N 1.709 122.937 121.223 0.009 0.000 2.735 116 L HA 0.311 4.651 4.340 0.000 0.000 0.258 116 L C 0.281 177.150 176.870 -0.001 0.000 0.920 116 L CA 0.048 54.890 54.840 0.004 0.000 0.958 116 L CB 1.274 43.341 42.059 0.013 0.000 1.499 116 L HN 0.751 nan 8.230 nan 0.000 0.441 117 E N 2.374 122.567 120.200 -0.011 0.000 2.332 117 E HA 0.127 4.477 4.350 0.000 0.000 0.202 117 E C 0.159 176.750 176.600 -0.015 0.000 0.877 117 E CA -0.398 55.996 56.400 -0.011 0.000 0.979 117 E CB 0.269 29.961 29.700 -0.013 0.000 0.969 117 E HN 0.434 nan 8.360 nan 0.000 0.495 118 K N 2.713 123.097 120.400 -0.026 0.000 2.412 118 K HA 0.121 4.441 4.320 0.000 0.000 0.284 118 K C -2.220 174.361 176.600 -0.033 0.000 1.046 118 K CA -1.773 54.493 56.287 -0.035 0.000 0.999 118 K CB 0.404 32.871 32.500 -0.055 0.000 0.941 118 K HN -0.104 nan 8.250 nan 0.000 0.474 119 P HA 0.058 nan 4.420 nan 0.000 0.269 119 P C -0.573 176.713 177.300 -0.023 0.000 1.263 119 P CA 0.015 63.106 63.100 -0.015 0.000 0.813 119 P CB 0.141 31.836 31.700 -0.008 0.000 0.868 120 I N 3.492 124.048 120.570 -0.024 0.000 2.752 120 I HA -0.066 4.104 4.170 0.000 0.000 0.286 120 I C 1.267 177.386 176.117 0.003 0.000 1.180 120 I CA 0.771 62.052 61.300 -0.032 0.000 1.404 120 I CB 0.024 38.016 38.000 -0.013 0.000 1.389 120 I HN 0.327 nan 8.210 nan 0.000 0.549 121 K N 6.858 127.258 120.400 -0.000 0.000 3.271 121 K HA 0.327 4.647 4.320 0.000 0.000 0.192 121 K C -0.670 175.954 176.600 0.040 0.000 1.108 121 K CA -0.233 56.066 56.287 0.021 0.000 0.902 121 K CB 0.555 33.058 32.500 0.006 0.000 0.889 121 K HN 0.699 nan 8.250 nan 0.000 0.520 122 E N 1.456 121.703 120.200 0.078 0.000 2.354 122 E HA 0.146 4.496 4.350 0.000 0.000 0.283 122 E C -1.684 175.026 176.600 0.184 0.000 0.938 122 E CA -0.712 55.760 56.400 0.121 0.000 0.777 122 E CB 1.411 31.191 29.700 0.133 0.000 1.222 122 E HN 0.272 nan 8.360 nan 0.000 0.423 123 L N 3.460 124.764 121.223 0.135 0.000 2.439 123 L HA 0.686 5.026 4.340 0.000 0.000 0.269 123 L C 0.257 177.169 176.870 0.069 0.000 1.179 123 L CA 1.217 56.120 54.840 0.105 0.000 0.828 123 L CB 0.547 42.647 42.059 0.069 0.000 1.106 123 L HN 0.817 nan 8.230 nan 0.000 0.467 124 G N 3.277 112.070 108.800 -0.011 0.000 2.347 124 G HA2 0.044 4.004 3.960 0.000 0.000 0.477 124 G HA3 0.044 4.004 3.960 0.000 0.000 0.477 124 G C -1.536 173.147 174.900 -0.363 0.000 1.349 124 G CA -0.315 44.663 45.100 -0.203 0.000 1.000 124 G HN 0.827 nan 8.290 nan 0.000 0.605 125 E N -0.320 119.598 120.200 -0.471 0.000 2.283 125 E HA 0.774 5.124 4.350 0.000 0.000 0.267 125 E C -1.113 175.057 176.600 -0.718 0.000 1.045 125 E CA -0.459 55.711 56.400 -0.384 0.000 0.884 125 E CB 1.793 31.383 29.700 -0.183 0.000 1.106 125 E HN 0.657 nan 8.360 nan 0.000 0.408 126 Y N -0.717 119.592 120.300 0.015 0.000 2.840 126 Y HA 0.426 4.976 4.550 0.000 0.000 0.324 126 Y C -0.706 175.203 175.900 0.016 0.000 1.378 126 Y CA -1.212 56.897 58.100 0.015 0.000 1.077 126 Y CB 2.019 40.489 38.460 0.017 0.000 1.361 126 Y HN 0.225 nan 8.280 nan 0.000 0.459 127 V N 3.006 123.044 119.914 0.207 0.000 2.305 127 V HA 0.337 4.457 4.120 0.000 0.000 0.275 127 V C -0.246 175.906 176.094 0.098 0.000 1.020 127 V CA -0.592 61.777 62.300 0.115 0.000 0.811 127 V CB 0.537 32.408 31.823 0.081 0.000 1.031 127 V HN 0.503 nan 8.190 nan 0.000 0.439 128 L N 3.040 124.317 121.223 0.090 0.000 2.490 128 L HA 0.594 4.934 4.340 0.000 0.000 0.245 128 L C 0.463 177.378 176.870 0.075 0.000 1.185 128 L CA -0.019 54.866 54.840 0.075 0.000 0.813 128 L CB 1.186 43.293 42.059 0.079 0.000 1.233 128 L HN 0.524 nan 8.230 nan 0.000 0.489 129 T N -0.386 114.217 114.554 0.081 0.000 2.937 129 T HA 0.312 4.662 4.350 0.000 0.000 0.297 129 T C -1.343 173.435 174.700 0.130 0.000 0.991 129 T CA -0.394 61.759 62.100 0.088 0.000 0.990 129 T CB 0.945 69.843 68.868 0.049 0.000 0.991 129 T HN 0.241 nan 8.240 nan 0.000 0.440 130 Y N 2.628 122.936 120.300 0.013 0.000 2.361 130 Y HA 0.531 5.081 4.550 0.000 0.000 0.332 130 Y C -0.007 175.903 175.900 0.016 0.000 1.101 130 Y CA -0.932 57.176 58.100 0.013 0.000 1.137 130 Y CB 1.074 39.541 38.460 0.013 0.000 1.207 130 Y HN 0.416 nan 8.280 nan 0.000 0.463 131 K N 7.738 127.795 120.400 -0.572 0.000 2.562 131 K HA 0.249 4.569 4.320 0.000 0.000 0.206 131 K C -2.404 173.925 176.600 -0.451 0.000 1.033 131 K CA -1.556 54.517 56.287 -0.357 0.000 1.029 131 K CB 1.291 33.655 32.500 -0.226 0.000 1.393 131 K HN 0.465 nan 8.250 nan 0.000 0.539 132 P HA -0.088 nan 4.420 nan 0.000 0.214 132 P C -0.147 177.165 177.300 0.019 0.000 1.162 132 P CA 0.932 64.005 63.100 -0.046 0.000 0.871 132 P CB 0.224 32.041 31.700 0.196 0.000 0.783 133 H N -1.377 117.673 119.070 -0.033 0.000 2.472 133 H HA 0.278 4.834 4.556 0.000 0.000 0.338 133 H C -1.739 173.568 175.328 -0.036 0.000 1.133 133 H CA -2.131 53.903 56.048 -0.024 0.000 1.216 133 H CB 1.392 31.153 29.762 -0.002 0.000 1.497 133 H HN -0.200 nan 8.280 nan 0.000 0.500 134 P HA -0.127 nan 4.420 nan 0.000 0.221 134 P C 0.034 177.329 177.300 -0.008 0.000 1.145 134 P CA 1.299 64.321 63.100 -0.130 0.000 0.795 134 P CB 0.265 31.848 31.700 -0.195 0.000 0.775 135 E N -1.837 118.436 120.200 0.122 0.000 2.660 135 E HA 0.193 4.543 4.350 0.000 0.000 0.216 135 E C -0.475 176.199 176.600 0.124 0.000 0.986 135 E CA -0.039 56.437 56.400 0.126 0.000 1.037 135 E CB 0.375 30.156 29.700 0.136 0.000 1.041 135 E HN -0.130 nan 8.360 nan 0.000 0.480 136 V N 2.437 122.438 119.914 0.144 0.000 2.462 136 V HA 0.310 4.430 4.120 0.000 0.000 0.257 136 V C -2.507 173.635 176.094 0.079 0.000 0.944 136 V CA -1.522 60.828 62.300 0.084 0.000 0.903 136 V CB 0.531 32.376 31.823 0.037 0.000 1.128 136 V HN 0.124 nan 8.190 nan 0.000 0.486 137 P HA 0.409 nan 4.420 nan 0.000 0.272 137 P C -0.492 176.850 177.300 0.070 0.000 1.240 137 P CA 0.010 63.142 63.100 0.052 0.000 0.791 137 P CB 0.930 32.650 31.700 0.032 0.000 0.978 138 I N 0.693 121.322 120.570 0.098 0.000 2.500 138 I HA 0.191 4.361 4.170 0.000 0.000 0.286 138 I C -0.399 175.776 176.117 0.097 0.000 1.063 138 I CA -0.913 60.445 61.300 0.098 0.000 1.062 138 I CB 2.023 40.099 38.000 0.126 0.000 1.223 138 I HN 0.110 nan 8.210 nan 0.000 0.435 139 Q N 4.653 124.491 119.800 0.063 0.000 2.324 139 Q HA 0.299 4.639 4.340 0.000 0.000 0.257 139 Q C -0.827 175.202 176.000 0.048 0.000 1.080 139 Q CA -0.134 55.703 55.803 0.057 0.000 0.907 139 Q CB 0.751 29.515 28.738 0.042 0.000 1.274 139 Q HN 0.407 nan 8.270 nan 0.000 0.434 140 L N 3.569 124.827 121.223 0.057 0.000 2.260 140 L HA 0.286 4.626 4.340 0.000 0.000 0.289 140 L C -0.513 176.380 176.870 0.038 0.000 1.057 140 L CA 0.039 54.898 54.840 0.031 0.000 0.811 140 L CB 0.647 42.719 42.059 0.022 0.000 1.184 140 L HN 0.402 nan 8.230 nan 0.000 0.429 141 K N 3.840 124.255 120.400 0.024 0.000 2.368 141 K HA 0.343 4.663 4.320 0.000 0.000 0.282 141 K C -0.555 176.070 176.600 0.042 0.000 1.035 141 K CA -0.363 55.943 56.287 0.032 0.000 0.973 141 K CB 0.885 33.395 32.500 0.015 0.000 0.957 141 K HN 0.483 nan 8.250 nan 0.000 0.474 142 V N 1.209 121.163 119.914 0.067 0.000 3.109 142 V HA 0.331 4.451 4.120 0.000 0.000 0.317 142 V C 0.422 176.544 176.094 0.047 0.000 1.074 142 V CA -0.567 61.784 62.300 0.085 0.000 1.033 142 V CB 1.648 33.575 31.823 0.173 0.000 1.111 142 V HN 0.839 nan 8.190 nan 0.000 0.458 143 S N 0.478 116.208 115.700 0.050 0.000 2.631 143 S HA 0.121 4.591 4.470 0.000 0.000 0.159 143 S C -0.787 173.831 174.600 0.030 0.000 0.896 143 S CA -0.418 57.791 58.200 0.015 0.000 1.022 143 S CB 0.122 63.327 63.200 0.009 0.000 1.722 143 S HN 0.469 nan 8.310 nan 0.000 0.520 144 V N 3.457 123.407 119.914 0.060 0.000 2.356 144 V HA 0.128 4.248 4.120 0.000 0.000 0.244 144 V C 1.092 177.212 176.094 0.044 0.000 1.120 144 V CA 0.149 62.491 62.300 0.070 0.000 1.181 144 V CB -0.456 31.440 31.823 0.122 0.000 1.244 144 V HN 0.552 nan 8.190 nan 0.000 0.487 145 V N 0.000 119.929 119.914 0.025 0.000 2.409 145 V HA 0.000 4.120 4.120 0.000 0.000 0.244 145 V CA 0.000 62.307 62.300 0.012 0.000 1.235 145 V CB 0.000 31.824 31.823 0.002 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556