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 2aw7_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 M N 3.128 122.725 119.600 -0.005 0.000 2.628 2 M HA 0.107 4.587 4.480 0.000 0.000 0.326 2 M C 1.219 177.515 176.300 -0.007 0.000 1.613 2 M CA 0.048 55.343 55.300 -0.007 0.000 1.387 2 M CB 0.083 32.678 32.600 -0.008 0.000 1.761 2 M HN 0.640 nan 8.290 nan 0.000 0.459 3 Q N 2.064 121.860 119.800 -0.007 0.000 1.941 3 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 3 Q C 0.186 176.181 176.000 -0.010 0.000 0.982 3 Q CA 1.381 57.180 55.803 -0.007 0.000 0.839 3 Q CB -0.313 28.421 28.738 -0.006 0.000 0.904 3 Q HN 0.714 nan 8.270 nan 0.000 0.427 4 D N 1.594 121.986 120.400 -0.013 0.000 2.412 4 D HA 0.105 4.745 4.640 0.000 0.000 0.224 4 D C -1.691 174.595 176.300 -0.022 0.000 1.093 4 D CA -2.241 51.747 54.000 -0.019 0.000 0.850 4 D CB 1.413 42.200 40.800 -0.022 0.000 1.046 4 D HN -0.085 nan 8.370 nan 0.000 0.507 5 P HA -0.064 nan 4.420 nan 0.000 0.220 5 P C 1.715 178.995 177.300 -0.033 0.000 1.152 5 P CA 0.225 63.311 63.100 -0.024 0.000 0.812 5 P CB 0.700 32.388 31.700 -0.020 0.000 0.792 6 I N 1.312 121.859 120.570 -0.039 0.000 2.163 6 I HA -0.254 3.916 4.170 0.000 0.000 0.243 6 I C 2.709 178.792 176.117 -0.057 0.000 1.085 6 I CA 1.659 62.928 61.300 -0.051 0.000 1.347 6 I CB -1.168 36.798 38.000 -0.057 0.000 1.044 6 I HN -0.091 nan 8.210 nan 0.000 0.408 7 A N -0.152 122.638 122.820 -0.050 0.000 1.915 7 A HA -0.362 3.958 4.320 0.000 0.000 0.220 7 A C 2.147 179.700 177.584 -0.052 0.000 1.198 7 A CA 2.510 54.515 52.037 -0.052 0.000 0.647 7 A CB -1.019 17.956 19.000 -0.041 0.000 0.825 7 A HN 0.442 nan 8.150 nan 0.000 0.456 8 D N -1.045 119.329 120.400 -0.042 0.000 2.123 8 D HA -0.177 4.463 4.640 0.000 0.000 0.196 8 D C 1.901 178.174 176.300 -0.046 0.000 0.992 8 D CA 1.587 55.564 54.000 -0.038 0.000 0.833 8 D CB -0.280 40.503 40.800 -0.028 0.000 0.954 8 D HN 0.527 nan 8.370 nan 0.000 0.455 9 M N -0.316 119.252 119.600 -0.053 0.000 2.229 9 M HA -0.119 4.361 4.480 0.000 0.000 0.264 9 M C 1.761 178.012 176.300 -0.082 0.000 1.063 9 M CA 1.015 56.277 55.300 -0.063 0.000 1.114 9 M CB 0.140 32.697 32.600 -0.072 0.000 1.387 9 M HN 0.024 nan 8.290 nan 0.000 0.420 10 L N -0.578 120.589 121.223 -0.092 0.000 2.131 10 L HA -0.110 4.230 4.340 0.000 0.000 0.206 10 L C 2.631 179.436 176.870 -0.108 0.000 1.087 10 L CA 1.721 56.489 54.840 -0.120 0.000 0.767 10 L CB -1.299 40.680 42.059 -0.133 0.000 0.917 10 L HN 0.483 nan 8.230 nan 0.000 0.441 11 T N -2.457 112.049 114.554 -0.080 0.000 2.732 11 T HA -0.179 4.171 4.350 0.000 0.000 0.261 11 T C 2.029 176.696 174.700 -0.055 0.000 1.040 11 T CA 0.623 62.684 62.100 -0.065 0.000 1.145 11 T CB -0.328 68.512 68.868 -0.048 0.000 0.866 11 T HN 0.175 nan 8.240 nan 0.000 0.427 12 R N 0.577 121.050 120.500 -0.045 0.000 2.119 12 R HA -0.013 4.327 4.340 0.000 0.000 0.246 12 R C 2.563 178.842 176.300 -0.035 0.000 1.146 12 R CA 1.844 57.926 56.100 -0.031 0.000 0.962 12 R CB -0.685 29.601 30.300 -0.024 0.000 0.863 12 R HN 0.470 nan 8.270 nan 0.000 0.442 13 I N 0.221 120.757 120.570 -0.058 0.000 2.252 13 I HA -0.293 3.877 4.170 0.000 0.000 0.245 13 I C 2.806 178.873 176.117 -0.082 0.000 1.102 13 I CA 1.304 62.562 61.300 -0.071 0.000 1.385 13 I CB -0.236 37.702 38.000 -0.104 0.000 1.064 13 I HN 0.212 nan 8.210 nan 0.000 0.414 14 R N 1.104 121.548 120.500 -0.093 0.000 2.057 14 R HA -0.126 4.214 4.340 0.000 0.000 0.229 14 R C 1.939 178.207 176.300 -0.053 0.000 1.136 14 R CA 1.717 57.762 56.100 -0.092 0.000 0.952 14 R CB -0.426 29.811 30.300 -0.107 0.000 0.848 14 R HN 0.266 nan 8.270 nan 0.000 0.430 15 N N 0.146 118.823 118.700 -0.039 0.000 2.381 15 N HA -0.083 4.657 4.740 0.000 0.000 0.182 15 N C 1.620 177.131 175.510 0.003 0.000 1.025 15 N CA 1.355 54.395 53.050 -0.016 0.000 0.888 15 N CB -0.076 38.402 38.487 -0.015 0.000 0.965 15 N HN 0.526 nan 8.380 nan 0.000 0.438 16 G N 1.061 109.861 108.800 0.001 0.000 2.404 16 G HA2 -0.180 3.780 3.960 0.000 0.000 0.213 16 G HA3 -0.180 3.780 3.960 0.000 0.000 0.213 16 G C 1.328 176.267 174.900 0.065 0.000 1.189 16 G CA 0.177 45.297 45.100 0.033 0.000 0.796 16 G HN 0.233 nan 8.290 nan 0.000 0.532 17 Q N 0.441 120.247 119.800 0.010 0.000 2.443 17 Q HA -0.010 4.330 4.340 0.000 0.000 0.213 17 Q C 2.504 178.545 176.000 0.067 0.000 0.982 17 Q CA 1.021 56.812 55.803 -0.020 0.000 0.894 17 Q CB -0.123 28.516 28.738 -0.164 0.000 0.947 17 Q HN 0.507 nan 8.270 nan 0.000 0.480 18 A N -0.258 122.593 122.820 0.052 0.000 2.147 18 A HA 0.319 4.639 4.320 0.000 0.000 0.211 18 A C 1.682 179.308 177.584 0.070 0.000 1.160 18 A CA 0.744 52.814 52.037 0.054 0.000 0.781 18 A CB 0.338 19.351 19.000 0.022 0.000 0.842 18 A HN 0.217 nan 8.150 nan 0.000 0.475 19 A N -0.837 122.032 122.820 0.082 0.000 2.535 19 A HA 0.427 4.747 4.320 0.000 0.000 0.273 19 A C 0.609 178.244 177.584 0.085 0.000 1.267 19 A CA 0.241 52.319 52.037 0.067 0.000 0.940 19 A CB -0.402 18.627 19.000 0.047 0.000 1.101 19 A HN 0.355 nan 8.150 nan 0.000 0.521 20 N N -0.283 118.509 118.700 0.152 0.000 2.765 20 N HA -0.152 4.588 4.740 0.000 0.000 0.248 20 N C -0.369 175.192 175.510 0.084 0.000 1.063 20 N CA 1.286 54.402 53.050 0.110 0.000 0.862 20 N CB -1.054 37.419 38.487 -0.022 0.000 1.145 20 N HN 0.499 nan 8.380 nan 0.000 0.581 21 K N 0.450 120.935 120.400 0.142 0.000 2.491 21 K HA 0.103 4.423 4.320 0.000 0.000 0.279 21 K C 1.348 178.047 176.600 0.165 0.000 1.026 21 K CA 0.809 57.162 56.287 0.110 0.000 1.070 21 K CB 0.235 32.793 32.500 0.095 0.000 0.887 21 K HN 0.319 nan 8.250 nan 0.000 0.481 22 A N 2.597 125.470 122.820 0.088 0.000 2.019 22 A HA 0.044 4.364 4.320 0.000 0.000 0.219 22 A C 0.918 178.589 177.584 0.145 0.000 1.164 22 A CA 1.882 53.983 52.037 0.107 0.000 0.644 22 A CB -0.017 19.007 19.000 0.040 0.000 0.805 22 A HN 0.816 nan 8.150 nan 0.000 0.449 23 A N -3.004 119.882 122.820 0.110 0.000 2.806 23 A HA 0.678 4.998 4.320 0.000 0.000 0.310 23 A C -0.998 176.627 177.584 0.069 0.000 1.169 23 A CA 0.251 52.343 52.037 0.093 0.000 0.621 23 A CB 0.290 19.337 19.000 0.078 0.000 1.412 23 A HN 1.493 nan 8.150 nan 0.000 0.576 24 V N -1.050 118.897 119.914 0.056 0.000 3.174 24 V HA 0.632 4.752 4.120 0.000 0.000 0.280 24 V C -0.716 175.400 176.094 0.037 0.000 1.554 24 V CA 0.530 62.854 62.300 0.040 0.000 1.016 24 V CB 1.708 33.548 31.823 0.030 0.000 1.197 24 V HN 1.817 nan 8.190 nan 0.000 0.453 25 T N 5.927 120.498 114.554 0.028 0.000 2.948 25 T HA 0.943 5.293 4.350 0.000 0.000 0.285 25 T C -0.657 174.054 174.700 0.018 0.000 1.019 25 T CA -0.015 62.101 62.100 0.028 0.000 1.013 25 T CB 1.192 70.075 68.868 0.025 0.000 1.117 25 T HN 1.580 nan 8.240 nan 0.000 0.533 26 M N 1.300 120.911 119.600 0.018 0.000 2.635 26 M HA 0.395 4.875 4.480 0.000 0.000 0.283 26 M C -3.126 173.181 176.300 0.012 0.000 1.014 26 M CA -1.630 53.676 55.300 0.009 0.000 0.850 26 M CB 1.542 34.142 32.600 -0.001 0.000 1.798 26 M HN 0.279 nan 8.290 nan 0.000 0.552 27 P HA 0.071 nan 4.420 nan 0.000 0.266 27 P C 0.030 177.335 177.300 0.008 0.000 1.215 27 P CA 0.442 63.548 63.100 0.009 0.000 0.763 27 P CB 0.937 32.640 31.700 0.005 0.000 0.806 28 S N 3.172 118.883 115.700 0.018 0.000 2.617 28 S HA 0.481 4.951 4.470 0.000 0.000 0.255 28 S C 0.045 174.650 174.600 0.010 0.000 1.318 28 S CA 0.136 58.347 58.200 0.019 0.000 0.978 28 S CB -0.036 63.188 63.200 0.041 0.000 0.961 28 S HN 0.741 nan 8.310 nan 0.000 0.582 29 S N -0.506 115.199 115.700 0.007 0.000 2.675 29 S HA 0.300 4.770 4.470 0.000 0.000 0.297 29 S C 0.172 174.772 174.600 -0.000 0.000 1.035 29 S CA -0.781 57.420 58.200 0.002 0.000 0.852 29 S CB 1.006 64.203 63.200 -0.006 0.000 1.051 29 S HN 0.711 nan 8.310 nan 0.000 0.451 30 K N 0.366 120.769 120.400 0.004 0.000 2.067 30 K HA -0.246 4.074 4.320 0.000 0.000 0.226 30 K C 1.639 178.234 176.600 -0.008 0.000 1.046 30 K CA 2.561 58.850 56.287 0.004 0.000 0.967 30 K CB -0.819 31.683 32.500 0.003 0.000 0.749 30 K HN 0.717 nan 8.250 nan 0.000 0.456 31 L N 1.503 122.715 121.223 -0.018 0.000 2.005 31 L HA -0.104 4.236 4.340 0.000 0.000 0.207 31 L C 2.269 179.109 176.870 -0.051 0.000 1.072 31 L CA 1.857 56.678 54.840 -0.033 0.000 0.744 31 L CB -0.618 41.420 42.059 -0.034 0.000 0.895 31 L HN 0.172 nan 8.230 nan 0.000 0.433 32 K N -1.154 119.217 120.400 -0.049 0.000 2.173 32 K HA -0.191 4.129 4.320 0.000 0.000 0.207 32 K C 1.821 178.360 176.600 -0.102 0.000 1.046 32 K CA 1.743 57.989 56.287 -0.069 0.000 0.929 32 K CB -0.217 32.255 32.500 -0.047 0.000 0.720 32 K HN 0.307 nan 8.250 nan 0.000 0.453 33 V N 0.498 120.373 119.914 -0.066 0.000 2.273 33 V HA -0.153 3.967 4.120 0.000 0.000 0.242 33 V C 2.275 178.302 176.094 -0.111 0.000 1.035 33 V CA 1.760 64.018 62.300 -0.069 0.000 1.013 33 V CB -0.775 31.074 31.823 0.043 0.000 0.652 33 V HN 0.322 nan 8.190 nan 0.000 0.452 34 A N 0.450 123.241 122.820 -0.048 0.000 1.927 34 A HA -0.264 4.056 4.320 0.000 0.000 0.220 34 A C 2.175 179.709 177.584 -0.083 0.000 1.185 34 A CA 2.435 54.450 52.037 -0.037 0.000 0.639 34 A CB -0.793 18.195 19.000 -0.020 0.000 0.820 34 A HN 0.549 nan 8.150 nan 0.000 0.451 35 I N -0.258 120.246 120.570 -0.110 0.000 2.264 35 I HA -0.307 3.863 4.170 0.000 0.000 0.248 35 I C 2.926 178.930 176.117 -0.189 0.000 1.111 35 I CA 1.013 62.240 61.300 -0.122 0.000 1.382 35 I CB -0.426 37.503 38.000 -0.119 0.000 1.060 35 I HN 0.365 nan 8.210 nan 0.000 0.418 36 A N 0.721 123.329 122.820 -0.354 0.000 1.948 36 A HA -0.302 4.018 4.320 0.000 0.000 0.220 36 A C 2.175 179.499 177.584 -0.432 0.000 1.177 36 A CA 2.236 53.880 52.037 -0.655 0.000 0.636 36 A CB -1.098 16.937 19.000 -1.609 0.000 0.815 36 A HN 0.561 nan 8.150 nan 0.000 0.449 37 N N -0.343 118.227 118.700 -0.217 0.000 2.021 37 N HA -0.194 4.546 4.740 0.000 0.000 0.198 37 N C 1.854 177.377 175.510 0.022 0.000 1.041 37 N CA 2.172 55.234 53.050 0.021 0.000 0.862 37 N CB -0.223 38.295 38.487 0.051 0.000 1.048 37 N HN 0.339 nan 8.380 nan 0.000 0.427 38 V N 1.668 121.581 119.914 -0.001 0.000 2.407 38 V HA -0.135 3.985 4.120 0.000 0.000 0.248 38 V C 2.261 178.398 176.094 0.072 0.000 1.055 38 V CA 1.136 63.454 62.300 0.029 0.000 1.049 38 V CB -0.438 31.402 31.823 0.027 0.000 0.662 38 V HN 0.315 nan 8.190 nan 0.000 0.455 39 L N 0.393 121.651 121.223 0.058 0.000 2.083 39 L HA -0.133 4.207 4.340 0.000 0.000 0.209 39 L C 2.545 179.504 176.870 0.148 0.000 1.083 39 L CA 2.468 57.409 54.840 0.168 0.000 0.752 39 L CB -1.284 40.790 42.059 0.026 0.000 0.899 39 L HN 0.474 nan 8.230 nan 0.000 0.433 40 K N 0.406 120.850 120.400 0.074 0.000 2.137 40 K HA -0.109 4.211 4.320 0.000 0.000 0.202 40 K C 1.432 178.059 176.600 0.045 0.000 1.052 40 K CA 0.779 57.130 56.287 0.106 0.000 0.961 40 K CB 0.207 32.855 32.500 0.247 0.000 0.741 40 K HN 0.313 nan 8.250 nan 0.000 0.452 41 E N 0.396 120.617 120.200 0.034 0.000 2.511 41 E HA -0.053 4.297 4.350 0.000 0.000 0.196 41 E C 0.330 176.885 176.600 -0.076 0.000 1.066 41 E CA 0.259 56.657 56.400 -0.005 0.000 0.871 41 E CB 0.449 30.160 29.700 0.017 0.000 0.863 41 E HN 0.222 nan 8.360 nan 0.000 0.520 42 E N -0.356 119.756 120.200 -0.147 0.000 2.603 42 E HA 0.115 4.465 4.350 0.000 0.000 0.211 42 E C 0.383 176.558 176.600 -0.708 0.000 0.995 42 E CA -0.105 56.085 56.400 -0.349 0.000 0.990 42 E CB 1.136 30.674 29.700 -0.271 0.000 1.036 42 E HN 0.252 nan 8.360 nan 0.000 0.475 43 G N 1.552 110.081 108.800 -0.452 0.000 2.385 43 G HA2 -0.265 3.695 3.960 0.000 0.000 0.294 43 G HA3 -0.265 3.695 3.960 0.000 0.000 0.294 43 G C 0.104 174.687 174.900 -0.529 0.000 1.070 43 G CA 0.184 45.032 45.100 -0.419 0.000 1.172 43 G HN 0.215 nan 8.290 nan 0.000 0.516 44 F N -0.810 119.117 119.950 -0.038 0.000 2.880 44 F HA 0.374 4.901 4.527 0.000 0.000 0.346 44 F C 1.126 176.895 175.800 -0.052 0.000 1.054 44 F CA -0.076 57.888 58.000 -0.059 0.000 1.151 44 F CB 0.407 39.366 39.000 -0.068 0.000 1.066 44 F HN 0.433 nan 8.300 nan 0.000 0.566 45 I N -3.666 116.986 120.570 0.136 0.000 2.841 45 I HA 0.420 4.590 4.170 0.000 0.000 0.298 45 I C 0.828 177.006 176.117 0.103 0.000 1.304 45 I CA -0.864 60.500 61.300 0.107 0.000 1.019 45 I CB 1.837 39.905 38.000 0.113 0.000 1.282 45 I HN -0.361 nan 8.210 nan 0.000 0.432 46 E N 1.661 121.925 120.200 0.106 0.000 2.058 46 E HA -0.101 4.249 4.350 0.000 0.000 0.194 46 E C -0.158 176.505 176.600 0.104 0.000 0.997 46 E CA 1.801 58.259 56.400 0.097 0.000 0.801 46 E CB 0.073 29.833 29.700 0.100 0.000 0.746 46 E HN 0.820 nan 8.360 nan 0.000 0.450 47 D N -3.279 117.206 120.400 0.142 0.000 2.893 47 D HA 0.286 4.926 4.640 0.000 0.000 0.346 47 D C -1.565 174.908 176.300 0.288 0.000 1.402 47 D CA -0.399 53.708 54.000 0.179 0.000 0.815 47 D CB 0.543 41.369 40.800 0.043 0.000 1.403 47 D HN -0.053 nan 8.370 nan 0.000 0.484 48 F N -0.847 119.115 119.950 0.020 0.000 2.773 48 F HA 0.767 5.295 4.527 0.000 0.000 0.314 48 F C -1.853 173.955 175.800 0.013 0.000 1.160 48 F CA -0.842 57.169 58.000 0.017 0.000 0.920 48 F CB 1.562 40.571 39.000 0.016 0.000 1.323 48 F HN 0.302 nan 8.300 nan 0.000 0.457 49 K N 1.757 122.178 120.400 0.035 0.000 2.570 49 K HA 0.538 4.858 4.320 0.000 0.000 0.256 49 K C -2.480 174.160 176.600 0.066 0.000 0.939 49 K CA -0.816 55.427 56.287 -0.072 0.000 0.833 49 K CB 2.626 35.073 32.500 -0.089 0.000 1.318 49 K HN 0.986 nan 8.250 nan 0.000 0.433 50 V N 4.148 124.101 119.914 0.064 0.000 2.334 50 V HA 0.307 4.427 4.120 0.000 0.000 0.267 50 V C -0.540 175.575 176.094 0.034 0.000 1.040 50 V CA 0.295 62.640 62.300 0.075 0.000 0.866 50 V CB 0.932 32.812 31.823 0.095 0.000 1.019 50 V HN 0.902 nan 8.190 nan 0.000 0.468 51 E N 4.554 124.772 120.200 0.030 0.000 3.341 51 E HA 0.843 5.193 4.350 0.000 0.000 0.310 51 E C 0.612 177.223 176.600 0.018 0.000 0.616 51 E CA 0.390 56.800 56.400 0.018 0.000 2.067 51 E CB 0.061 29.770 29.700 0.014 0.000 2.001 51 E HN 1.285 nan 8.360 nan 0.000 0.503 52 G N 0.475 109.284 108.800 0.014 0.000 2.825 52 G HA2 -0.186 3.774 3.960 0.000 0.000 0.684 52 G HA3 -0.186 3.774 3.960 0.000 0.000 0.684 52 G C -0.357 174.549 174.900 0.011 0.000 1.528 52 G CA 0.167 45.275 45.100 0.013 0.000 0.963 52 G HN 0.442 nan 8.290 nan 0.000 0.577 53 D N -0.377 120.028 120.400 0.009 0.000 2.256 53 D HA 0.202 4.842 4.640 0.000 0.000 0.279 53 D C 2.112 178.417 176.300 0.009 0.000 1.209 53 D CA 1.278 55.283 54.000 0.008 0.000 0.946 53 D CB -0.861 39.943 40.800 0.006 0.000 0.914 53 D HN 0.768 nan 8.370 nan 0.000 0.278 54 T N -1.268 113.291 114.554 0.007 0.000 3.035 54 T HA -0.018 4.332 4.350 0.000 0.000 0.268 54 T C 0.112 174.817 174.700 0.009 0.000 1.109 54 T CA 0.513 62.618 62.100 0.008 0.000 1.119 54 T CB -0.256 68.615 68.868 0.006 0.000 0.900 54 T HN -0.051 nan 8.240 nan 0.000 0.503 55 K N 3.264 123.670 120.400 0.009 0.000 2.484 55 K HA 0.327 4.647 4.320 0.000 0.000 0.226 55 K C -2.827 173.781 176.600 0.013 0.000 1.031 55 K CA -2.367 53.926 56.287 0.010 0.000 1.026 55 K CB 1.419 33.924 32.500 0.009 0.000 1.412 55 K HN 0.283 nan 8.250 nan 0.000 0.492 56 P HA 0.129 nan 4.420 nan 0.000 0.269 56 P C -0.260 177.055 177.300 0.025 0.000 1.252 56 P CA 0.026 63.139 63.100 0.022 0.000 0.780 56 P CB 0.888 32.603 31.700 0.025 0.000 0.829 57 E N 2.493 122.710 120.200 0.027 0.000 3.218 57 E HA 0.526 4.876 4.350 0.000 0.000 0.265 57 E C -0.288 176.340 176.600 0.046 0.000 1.393 57 E CA -0.628 55.791 56.400 0.030 0.000 1.160 57 E CB 0.363 30.079 29.700 0.027 0.000 1.272 57 E HN 0.338 nan 8.360 nan 0.000 0.720 58 L N 0.841 122.096 121.223 0.053 0.000 2.564 58 L HA 0.194 4.534 4.340 0.000 0.000 0.259 58 L C -1.351 175.574 176.870 0.093 0.000 1.101 58 L CA -0.118 54.774 54.840 0.087 0.000 0.900 58 L CB 0.821 42.926 42.059 0.076 0.000 1.110 58 L HN 0.414 nan 8.230 nan 0.000 0.468 59 E N 3.280 123.537 120.200 0.094 0.000 2.417 59 E HA 0.201 4.551 4.350 0.000 0.000 0.261 59 E C -0.918 175.763 176.600 0.136 0.000 1.000 59 E CA 0.073 56.526 56.400 0.088 0.000 0.919 59 E CB 1.430 31.168 29.700 0.063 0.000 0.955 59 E HN 0.247 nan 8.360 nan 0.000 0.455 60 L N 3.355 124.645 121.223 0.112 0.000 2.446 60 L HA 0.194 4.534 4.340 0.000 0.000 0.268 60 L C -0.541 176.393 176.870 0.106 0.000 0.975 60 L CA -0.388 54.531 54.840 0.132 0.000 0.848 60 L CB 1.722 43.832 42.059 0.085 0.000 1.225 60 L HN 0.451 nan 8.230 nan 0.000 0.410 61 T N 2.734 117.361 114.554 0.121 0.000 2.780 61 T HA 0.550 4.900 4.350 0.000 0.000 0.294 61 T C 0.395 175.165 174.700 0.117 0.000 0.949 61 T CA -0.653 61.514 62.100 0.113 0.000 1.074 61 T CB 0.718 69.649 68.868 0.105 0.000 0.910 61 T HN 0.373 nan 8.240 nan 0.000 0.501 62 L N 2.223 123.525 121.223 0.132 0.000 2.475 62 L HA 0.499 4.839 4.340 0.000 0.000 0.250 62 L C 0.568 177.513 176.870 0.125 0.000 1.224 62 L CA 0.301 55.200 54.840 0.097 0.000 0.821 62 L CB 0.223 42.354 42.059 0.119 0.000 1.141 62 L HN 0.810 nan 8.230 nan 0.000 0.494 63 K N -0.049 120.332 120.400 -0.031 0.000 2.482 63 K HA 0.516 4.836 4.320 0.000 0.000 0.251 63 K C -1.879 174.648 176.600 -0.121 0.000 0.936 63 K CA -0.512 55.805 56.287 0.050 0.000 0.791 63 K CB 1.131 33.664 32.500 0.054 0.000 1.213 63 K HN 0.306 nan 8.250 nan 0.000 0.428 64 Y N 2.662 123.030 120.300 0.113 0.000 2.536 64 Y HA 0.462 5.012 4.550 -0.000 0.000 0.347 64 Y C -0.231 175.800 175.900 0.218 0.000 1.000 64 Y CA -0.827 57.354 58.100 0.135 0.000 1.051 64 Y CB 1.282 39.794 38.460 0.086 0.000 1.259 64 Y HN 0.580 nan 8.280 nan 0.000 0.468 65 F N 0.171 120.222 119.950 0.170 0.000 3.103 65 F HA 0.258 4.785 4.527 -0.000 0.000 0.165 65 F C 1.647 177.502 175.800 0.092 0.000 1.556 65 F CA -0.028 58.033 58.000 0.101 0.000 0.907 65 F CB -0.190 38.848 39.000 0.063 0.000 1.988 65 F HN 0.439 nan 8.300 nan 0.000 0.364 66 Q N 0.479 120.091 119.800 -0.313 0.000 1.803 66 Q HA -0.161 4.179 4.340 0.000 0.000 0.292 66 Q C 1.669 177.629 176.000 -0.067 0.000 1.038 66 Q CA 2.478 58.112 55.803 -0.280 0.000 0.889 66 Q CB -1.335 27.350 28.738 -0.088 0.000 0.979 66 Q HN 0.845 nan 8.270 nan 0.000 0.415 67 G N -0.600 108.222 108.800 0.037 0.000 2.894 67 G HA2 0.071 4.031 3.960 0.000 0.000 0.202 67 G HA3 0.071 4.031 3.960 0.000 0.000 0.202 67 G C 0.323 175.301 174.900 0.129 0.000 1.130 67 G CA -0.186 44.947 45.100 0.055 0.000 0.820 67 G HN 0.110 nan 8.290 nan 0.000 0.647 68 K N 0.768 121.256 120.400 0.147 0.000 2.140 68 K HA 0.679 4.999 4.320 0.000 0.000 0.237 68 K C 1.038 177.780 176.600 0.237 0.000 1.045 68 K CA 0.189 56.584 56.287 0.179 0.000 0.896 68 K CB 0.538 33.109 32.500 0.118 0.000 1.122 68 K HN 0.273 nan 8.250 nan 0.000 0.503 69 A N -0.320 122.586 122.820 0.143 0.000 2.529 69 A HA 0.117 4.437 4.320 0.000 0.000 0.243 69 A C 1.010 178.582 177.584 -0.019 0.000 1.781 69 A CA 1.220 53.181 52.037 -0.127 0.000 0.877 69 A CB -0.596 18.184 19.000 -0.368 0.000 1.601 69 A HN 0.645 nan 8.150 nan 0.000 0.674 70 V N -3.610 116.255 119.914 -0.081 0.000 3.426 70 V HA 0.285 4.405 4.120 0.000 0.000 0.271 70 V C 0.334 176.459 176.094 0.051 0.000 1.530 70 V CA 0.552 62.865 62.300 0.022 0.000 1.021 70 V CB -0.258 31.589 31.823 0.040 0.000 0.824 70 V HN 1.024 nan 8.190 nan 0.000 0.432 71 V N -0.046 119.851 119.914 -0.028 0.000 2.284 71 V HA 0.489 4.609 4.120 0.000 0.000 0.260 71 V C 1.540 177.586 176.094 -0.080 0.000 1.084 71 V CA 0.282 62.532 62.300 -0.083 0.000 0.894 71 V CB 0.729 32.441 31.823 -0.184 0.000 1.119 71 V HN 0.464 nan 8.190 nan 0.000 0.484 72 E N 3.575 123.756 120.200 -0.032 0.000 2.097 72 E HA -0.172 4.178 4.350 0.000 0.000 0.196 72 E C 0.613 177.191 176.600 -0.037 0.000 1.000 72 E CA 1.866 58.262 56.400 -0.007 0.000 0.804 72 E CB 0.315 30.039 29.700 0.040 0.000 0.740 72 E HN 0.794 nan 8.360 nan 0.000 0.454 73 S N -1.098 114.542 115.700 -0.100 0.000 2.602 73 S HA 0.391 4.861 4.470 0.000 0.000 0.301 73 S C -1.431 172.912 174.600 -0.428 0.000 1.091 73 S CA -0.655 57.443 58.200 -0.170 0.000 0.895 73 S CB 0.654 63.826 63.200 -0.046 0.000 1.090 73 S HN 0.299 nan 8.310 nan 0.000 0.449 74 I N 4.185 124.498 120.570 -0.428 0.000 2.521 74 I HA 0.540 4.710 4.170 0.000 0.000 0.277 74 I C -0.910 174.956 176.117 -0.418 0.000 1.054 74 I CA -0.214 60.753 61.300 -0.556 0.000 1.117 74 I CB 1.010 38.752 38.000 -0.429 0.000 1.217 74 I HN 0.642 nan 8.210 nan 0.000 0.469 75 Q N 5.203 124.713 119.800 -0.483 0.000 2.301 75 Q HA 0.490 4.830 4.340 0.000 0.000 0.267 75 Q C -0.570 175.332 176.000 -0.164 0.000 1.035 75 Q CA -0.585 55.080 55.803 -0.230 0.000 0.856 75 Q CB 1.596 30.271 28.738 -0.106 0.000 1.337 75 Q HN 0.664 nan 8.270 nan 0.000 0.450 76 R N 1.171 121.614 120.500 -0.096 0.000 2.694 76 R HA 0.308 4.648 4.340 0.000 0.000 0.268 76 R C -0.368 175.920 176.300 -0.021 0.000 1.061 76 R CA 0.503 56.564 56.100 -0.065 0.000 1.133 76 R CB 0.365 30.631 30.300 -0.056 0.000 1.020 76 R HN 0.604 nan 8.270 nan 0.000 0.475 77 V N 0.444 120.348 119.914 -0.018 0.000 3.159 77 V HA 0.105 4.225 4.120 0.000 0.000 0.234 77 V C 0.763 176.845 176.094 -0.020 0.000 1.313 77 V CA 0.876 63.178 62.300 0.002 0.000 1.271 77 V CB 0.718 32.555 31.823 0.023 0.000 1.053 77 V HN 0.770 nan 8.190 nan 0.000 0.476 78 S N 1.570 117.241 115.700 -0.048 0.000 2.582 78 S HA 0.197 4.668 4.470 0.000 0.000 0.249 78 S C 0.775 175.340 174.600 -0.058 0.000 1.072 78 S CA -0.620 57.535 58.200 -0.075 0.000 1.115 78 S CB -0.664 62.452 63.200 -0.140 0.000 0.790 78 S HN 0.561 nan 8.310 nan 0.000 0.459 79 R N 1.638 122.117 120.500 -0.035 0.000 2.802 79 R HA 0.160 4.500 4.340 0.000 0.000 0.264 79 R C -2.320 173.972 176.300 -0.015 0.000 0.996 79 R CA -0.860 55.224 56.100 -0.026 0.000 1.123 79 R CB -0.980 29.310 30.300 -0.017 0.000 0.996 79 R HN 0.189 nan 8.270 nan 0.000 0.444 80 P HA -0.004 nan 4.420 nan 0.000 0.274 80 P C 0.287 177.593 177.300 0.011 0.000 1.260 80 P CA 0.327 63.428 63.100 0.002 0.000 0.793 80 P CB 0.212 31.911 31.700 -0.001 0.000 1.048 81 G N -0.512 108.300 108.800 0.019 0.000 2.296 81 G HA2 -0.190 3.770 3.960 0.000 0.000 0.282 81 G HA3 -0.190 3.770 3.960 0.000 0.000 0.282 81 G C 0.225 175.140 174.900 0.024 0.000 1.014 81 G CA 0.386 45.497 45.100 0.019 0.000 0.812 81 G HN 0.641 nan 8.290 nan 0.000 0.508 82 L N -1.112 120.132 121.223 0.035 0.000 2.414 82 L HA 0.090 4.430 4.340 0.000 0.000 0.297 82 L C 0.599 177.504 176.870 0.059 0.000 1.255 82 L CA -0.316 54.550 54.840 0.043 0.000 0.659 82 L CB -0.943 41.132 42.059 0.027 0.000 0.949 82 L HN 0.421 nan 8.230 nan 0.000 0.518 83 R N 0.676 121.232 120.500 0.093 0.000 2.585 83 R HA 0.387 4.727 4.340 0.000 0.000 0.275 83 R C -0.153 176.253 176.300 0.177 0.000 1.018 83 R CA 0.271 56.436 56.100 0.109 0.000 1.072 83 R CB 0.966 31.399 30.300 0.220 0.000 0.953 83 R HN 0.271 nan 8.270 nan 0.000 0.419 84 I N 2.884 123.463 120.570 0.016 0.000 2.474 84 I HA 0.345 4.515 4.170 0.000 0.000 0.294 84 I C -0.792 175.289 176.117 -0.059 0.000 1.005 84 I CA -0.849 60.500 61.300 0.082 0.000 1.113 84 I CB 1.219 39.230 38.000 0.018 0.000 1.289 84 I HN 0.410 nan 8.210 nan 0.000 0.436 85 Y N 4.728 125.028 120.300 0.000 0.000 2.605 85 Y HA 0.664 5.214 4.550 0.000 0.000 0.343 85 Y C -0.185 175.715 175.900 0.000 0.000 1.036 85 Y CA -1.091 57.009 58.100 0.000 0.000 1.065 85 Y CB 1.585 40.045 38.460 -0.000 0.000 1.288 85 Y HN 0.286 nan 8.280 nan 0.000 0.481 86 K N 0.501 120.996 120.400 0.157 0.000 2.522 86 K HA 0.536 4.856 4.320 0.000 0.000 0.275 86 K C -1.127 175.516 176.600 0.072 0.000 1.006 86 K CA -1.056 55.283 56.287 0.087 0.000 0.890 86 K CB 2.791 35.319 32.500 0.047 0.000 1.475 86 K HN 0.667 nan 8.250 nan 0.000 0.441 87 R N 1.010 121.538 120.500 0.046 0.000 2.674 87 R HA 0.231 4.571 4.340 0.000 0.000 0.266 87 R C 1.352 177.668 176.300 0.025 0.000 1.016 87 R CA -0.664 55.457 56.100 0.035 0.000 1.062 87 R CB 1.032 31.347 30.300 0.025 0.000 1.142 87 R HN 0.523 nan 8.270 nan 0.000 0.517 88 K N 1.432 121.845 120.400 0.021 0.000 2.103 88 K HA -0.175 4.145 4.320 0.000 0.000 0.207 88 K C 0.148 176.755 176.600 0.012 0.000 1.048 88 K CA 2.377 58.674 56.287 0.016 0.000 0.930 88 K CB -0.133 32.376 32.500 0.014 0.000 0.716 88 K HN 0.759 nan 8.250 nan 0.000 0.444 89 D N 0.194 120.601 120.400 0.011 0.000 2.538 89 D HA 0.037 4.677 4.640 0.000 0.000 0.234 89 D C -0.441 175.864 176.300 0.008 0.000 1.191 89 D CA -0.379 53.626 54.000 0.008 0.000 0.828 89 D CB 0.100 40.904 40.800 0.007 0.000 0.981 89 D HN 0.356 nan 8.370 nan 0.000 0.490 90 E N 0.710 120.917 120.200 0.011 0.000 2.639 90 E HA 0.258 4.608 4.350 0.000 0.000 0.378 90 E C -1.806 174.802 176.600 0.013 0.000 1.002 90 E CA -0.483 55.923 56.400 0.011 0.000 0.747 90 E CB 0.344 30.052 29.700 0.014 0.000 1.571 90 E HN 0.215 nan 8.360 nan 0.000 0.382 91 L N 3.427 124.655 121.223 0.007 0.000 2.424 91 L HA 0.631 4.971 4.340 0.000 0.000 0.258 91 L C -2.059 174.811 176.870 -0.001 0.000 0.995 91 L CA -1.722 53.122 54.840 0.006 0.000 0.821 91 L CB 2.028 44.092 42.059 0.008 0.000 1.383 91 L HN 0.450 nan 8.230 nan 0.000 0.410 92 P HA 0.159 nan 4.420 nan 0.000 0.273 92 P C -0.633 176.659 177.300 -0.014 0.000 1.250 92 P CA -0.296 62.794 63.100 -0.016 0.000 0.793 92 P CB 1.707 33.398 31.700 -0.017 0.000 1.011 93 K N -0.716 119.666 120.400 -0.030 0.000 2.424 93 K HA 0.236 4.556 4.320 0.000 0.000 0.200 93 K C -0.510 176.074 176.600 -0.027 0.000 1.279 93 K CA 0.243 56.517 56.287 -0.022 0.000 0.918 93 K CB 0.168 32.652 32.500 -0.026 0.000 1.287 93 K HN 0.205 nan 8.250 nan 0.000 0.502 94 V N 2.269 122.137 119.914 -0.076 0.000 3.541 94 V HA -0.252 3.868 4.120 0.000 0.000 0.501 94 V C 0.033 176.087 176.094 -0.066 0.000 0.682 94 V CA 1.183 63.411 62.300 -0.120 0.000 2.045 94 V CB -0.991 30.818 31.823 -0.023 0.000 2.474 94 V HN 0.657 nan 8.190 nan 0.000 0.507 95 M N 1.917 121.457 119.600 -0.100 0.000 2.375 95 M HA -0.350 4.130 4.480 0.000 0.000 0.197 95 M C 1.027 177.313 176.300 -0.024 0.000 0.414 95 M CA 1.603 56.876 55.300 -0.045 0.000 0.442 95 M CB -1.080 31.520 32.600 0.001 0.000 1.527 95 M HN 2.431 nan 8.290 nan 0.000 0.864 96 A N -1.938 120.862 122.820 -0.033 0.000 2.872 96 A HA -0.009 4.311 4.320 0.000 0.000 0.273 96 A C 1.560 179.140 177.584 -0.008 0.000 1.442 96 A CA 1.850 53.875 52.037 -0.020 0.000 0.801 96 A CB -2.104 16.886 19.000 -0.017 0.000 1.031 96 A HN 2.020 nan 8.150 nan 0.000 0.582 97 G N -2.416 106.384 108.800 -0.001 0.000 2.349 97 G HA2 -0.271 3.689 3.960 0.000 0.000 0.213 97 G HA3 -0.271 3.689 3.960 0.000 0.000 0.213 97 G C 1.010 175.923 174.900 0.022 0.000 1.044 97 G CA 0.422 45.528 45.100 0.010 0.000 0.633 97 G HN 1.198 nan 8.290 nan 0.000 0.506 98 L N 1.441 122.676 121.223 0.021 0.000 2.189 98 L HA 0.175 4.515 4.340 0.000 0.000 0.214 98 L C 1.874 178.788 176.870 0.073 0.000 1.097 98 L CA 1.427 56.285 54.840 0.030 0.000 0.764 98 L CB -0.912 41.163 42.059 0.026 0.000 0.900 98 L HN 0.538 nan 8.230 nan 0.000 0.436 99 G N -0.262 108.594 108.800 0.093 0.000 2.537 99 G HA2 0.608 4.568 3.960 0.000 0.000 0.323 99 G HA3 0.608 4.568 3.960 0.000 0.000 0.323 99 G C -0.964 174.030 174.900 0.157 0.000 1.207 99 G CA -0.458 44.744 45.100 0.169 0.000 0.976 99 G HN 0.071 nan 8.290 nan 0.000 0.487 100 I N -2.705 117.993 120.570 0.214 0.000 2.957 100 I HA 0.902 5.072 4.170 0.000 0.000 0.310 100 I C -0.193 176.003 176.117 0.132 0.000 1.063 100 I CA -1.599 59.797 61.300 0.160 0.000 1.033 100 I CB 2.574 40.689 38.000 0.192 0.000 1.230 100 I HN 0.684 nan 8.210 nan 0.000 0.447 101 A N 3.707 126.582 122.820 0.091 0.000 2.522 101 A HA 0.646 4.966 4.320 0.000 0.000 0.285 101 A C -0.346 177.258 177.584 0.035 0.000 1.198 101 A CA -0.572 51.508 52.037 0.072 0.000 0.742 101 A CB 0.377 19.420 19.000 0.073 0.000 1.176 101 A HN 1.480 nan 8.150 nan 0.000 0.444 102 V N 0.964 120.886 119.914 0.014 0.000 2.625 102 V HA 0.350 4.470 4.120 0.000 0.000 0.305 102 V C -0.058 176.027 176.094 -0.016 0.000 1.055 102 V CA 0.150 62.447 62.300 -0.004 0.000 1.209 102 V CB 0.115 31.921 31.823 -0.029 0.000 0.877 102 V HN 0.617 nan 8.190 nan 0.000 0.489 103 V N 4.648 124.554 119.914 -0.014 0.000 2.419 103 V HA 0.322 4.442 4.120 0.000 0.000 0.287 103 V C 0.396 176.474 176.094 -0.028 0.000 1.017 103 V CA -0.010 62.275 62.300 -0.025 0.000 0.844 103 V CB 1.462 33.278 31.823 -0.012 0.000 1.011 103 V HN 1.108 nan 8.190 nan 0.000 0.429 104 S N 4.528 120.200 115.700 -0.046 0.000 2.465 104 S HA 0.236 4.706 4.470 0.000 0.000 0.307 104 S C 0.598 175.183 174.600 -0.025 0.000 1.187 104 S CA 0.141 58.318 58.200 -0.039 0.000 1.141 104 S CB -0.070 63.096 63.200 -0.057 0.000 1.108 104 S HN 1.025 nan 8.310 nan 0.000 0.525 105 T N 1.826 116.375 114.554 -0.008 0.000 2.897 105 T HA 0.368 4.718 4.350 0.000 0.000 0.278 105 T C 1.322 176.028 174.700 0.011 0.000 0.981 105 T CA -0.226 61.878 62.100 0.006 0.000 0.973 105 T CB 1.129 70.002 68.868 0.008 0.000 1.092 105 T HN 0.434 nan 8.240 nan 0.000 0.543 106 S N -0.237 115.474 115.700 0.019 0.000 2.507 106 S HA -0.011 4.459 4.470 0.000 0.000 0.235 106 S C 1.164 175.772 174.600 0.014 0.000 0.988 106 S CA 0.531 58.743 58.200 0.019 0.000 0.944 106 S CB -0.508 62.706 63.200 0.023 0.000 0.762 106 S HN 0.626 nan 8.310 nan 0.000 0.526 107 K N 0.922 121.329 120.400 0.012 0.000 2.414 107 K HA 0.402 4.722 4.320 0.000 0.000 0.204 107 K C 0.701 177.306 176.600 0.008 0.000 1.026 107 K CA 0.449 56.742 56.287 0.010 0.000 1.108 107 K CB 0.578 33.084 32.500 0.010 0.000 0.855 107 K HN 0.395 nan 8.250 nan 0.000 0.517 108 G N -0.028 108.776 108.800 0.006 0.000 2.353 108 G HA2 -0.128 3.832 3.960 0.000 0.000 0.424 108 G HA3 -0.128 3.832 3.960 0.000 0.000 0.424 108 G C -1.298 173.601 174.900 -0.001 0.000 1.320 108 G CA -1.023 44.079 45.100 0.004 0.000 0.995 108 G HN -0.151 nan 8.290 nan 0.000 0.580 109 V N 1.792 121.704 119.914 -0.004 0.000 2.267 109 V HA 0.399 4.519 4.120 0.000 0.000 0.254 109 V C 0.904 176.996 176.094 -0.003 0.000 1.144 109 V CA 0.127 62.421 62.300 -0.010 0.000 0.992 109 V CB -0.143 31.668 31.823 -0.020 0.000 1.199 109 V HN 0.607 nan 8.190 nan 0.000 0.493 110 M N 2.604 122.205 119.600 0.000 0.000 1.928 110 M HA 0.426 4.906 4.480 0.000 0.000 0.181 110 M C 1.063 177.370 176.300 0.011 0.000 1.134 110 M CA 0.446 55.750 55.300 0.007 0.000 1.127 110 M CB 0.303 32.908 32.600 0.008 0.000 1.067 110 M HN 0.673 nan 8.290 nan 0.000 0.595 111 T N -2.971 111.593 114.554 0.017 0.000 2.678 111 T HA 0.391 4.741 4.350 0.000 0.000 0.260 111 T C 0.578 175.292 174.700 0.024 0.000 0.932 111 T CA -0.144 61.972 62.100 0.027 0.000 1.043 111 T CB 0.194 69.085 68.868 0.039 0.000 1.413 111 T HN 0.631 nan 8.240 nan 0.000 0.568 112 D N 0.450 120.870 120.400 0.033 0.000 2.095 112 D HA -0.181 4.459 4.640 0.000 0.000 0.192 112 D C 1.963 178.274 176.300 0.017 0.000 0.990 112 D CA 1.227 55.243 54.000 0.026 0.000 0.836 112 D CB -0.509 40.311 40.800 0.033 0.000 0.979 112 D HN 0.567 nan 8.370 nan 0.000 0.447 113 R N 0.717 121.227 120.500 0.017 0.000 2.075 113 R HA 0.089 4.429 4.340 0.000 0.000 0.226 113 R C 2.428 178.734 176.300 0.009 0.000 1.114 113 R CA 1.062 57.169 56.100 0.010 0.000 0.972 113 R CB -0.389 29.916 30.300 0.008 0.000 0.869 113 R HN 0.227 nan 8.270 nan 0.000 0.437 114 A N 1.039 123.865 122.820 0.011 0.000 1.958 114 A HA -0.225 4.095 4.320 0.000 0.000 0.221 114 A C 2.299 179.889 177.584 0.009 0.000 1.178 114 A CA 2.031 54.073 52.037 0.009 0.000 0.642 114 A CB -0.697 18.310 19.000 0.011 0.000 0.816 114 A HN 0.549 nan 8.150 nan 0.000 0.453 115 A N -0.499 122.327 122.820 0.010 0.000 1.855 115 A HA -0.116 4.204 4.320 0.000 0.000 0.215 115 A C 2.225 179.815 177.584 0.009 0.000 1.191 115 A CA 1.405 53.447 52.037 0.010 0.000 0.613 115 A CB -0.520 18.486 19.000 0.010 0.000 0.829 115 A HN 0.538 nan 8.150 nan 0.000 0.442 116 R N -0.761 119.745 120.500 0.009 0.000 2.115 116 R HA -0.227 4.113 4.340 0.000 0.000 0.239 116 R C 2.595 178.899 176.300 0.007 0.000 1.133 116 R CA 1.763 57.868 56.100 0.008 0.000 0.935 116 R CB -0.542 29.762 30.300 0.007 0.000 0.853 116 R HN 0.721 nan 8.270 nan 0.000 0.433 117 Q N 0.555 120.358 119.800 0.006 0.000 2.062 117 Q HA -0.242 4.098 4.340 0.000 0.000 0.209 117 Q C 2.027 178.031 176.000 0.006 0.000 0.996 117 Q CA 2.352 58.157 55.803 0.005 0.000 0.859 117 Q CB -0.181 28.559 28.738 0.004 0.000 0.920 117 Q HN 0.420 nan 8.270 nan 0.000 0.415 118 A N -0.618 122.206 122.820 0.007 0.000 1.933 118 A HA 0.007 4.327 4.320 0.000 0.000 0.218 118 A C 1.715 179.303 177.584 0.008 0.000 1.175 118 A CA 2.088 54.129 52.037 0.007 0.000 0.628 118 A CB -0.636 18.369 19.000 0.008 0.000 0.814 118 A HN 0.783 nan 8.150 nan 0.000 0.444 119 G N -2.859 105.946 108.800 0.008 0.000 2.148 119 G HA2 -0.111 3.849 3.960 0.000 0.000 0.203 119 G HA3 -0.111 3.849 3.960 0.000 0.000 0.203 119 G C -0.033 174.874 174.900 0.012 0.000 0.993 119 G CA 0.145 45.250 45.100 0.009 0.000 0.661 119 G HN 0.307 nan 8.290 nan 0.000 0.518 120 L N -0.362 120.868 121.223 0.013 0.000 2.440 120 L HA 0.841 5.181 4.340 0.000 0.000 0.262 120 L C 1.385 178.267 176.870 0.019 0.000 1.072 120 L CA 0.805 55.655 54.840 0.016 0.000 0.798 120 L CB 1.163 43.232 42.059 0.015 0.000 1.307 120 L HN 0.514 nan 8.230 nan 0.000 0.475 121 G N -1.215 107.601 108.800 0.026 0.000 5.284 121 G HA2 0.275 4.235 3.960 0.000 0.000 0.236 121 G HA3 0.275 4.235 3.960 0.000 0.000 0.236 121 G C 0.798 175.726 174.900 0.046 0.000 0.870 121 G CA 0.356 45.476 45.100 0.033 0.000 0.724 121 G HN 0.824 nan 8.290 nan 0.000 0.336 122 G N 0.930 109.751 108.800 0.035 0.000 2.896 122 G HA2 -0.098 3.862 3.960 0.000 0.000 0.225 122 G HA3 -0.098 3.862 3.960 0.000 0.000 0.225 122 G C 0.519 175.434 174.900 0.025 0.000 1.265 122 G CA 1.381 46.503 45.100 0.037 0.000 0.778 122 G HN 0.704 nan 8.290 nan 0.000 0.714 123 E N -0.736 119.433 120.200 -0.052 0.000 2.683 123 E HA 0.186 4.536 4.350 0.000 0.000 0.339 123 E C -0.823 175.693 176.600 -0.140 0.000 0.921 123 E CA -0.742 55.556 56.400 -0.170 0.000 0.786 123 E CB 1.020 30.482 29.700 -0.396 0.000 1.363 123 E HN 0.415 nan 8.360 nan 0.000 0.401 124 I N 4.009 124.519 120.570 -0.100 0.000 2.948 124 I HA 0.056 4.226 4.170 0.000 0.000 0.290 124 I C 0.086 176.147 176.117 -0.093 0.000 1.226 124 I CA 0.696 61.957 61.300 -0.065 0.000 1.413 124 I CB 0.403 38.384 38.000 -0.031 0.000 1.352 124 I HN 0.730 nan 8.210 nan 0.000 0.597 125 I N 4.155 124.686 120.570 -0.066 0.000 4.338 125 I HA 0.198 4.368 4.170 0.000 0.000 0.315 125 I C -0.076 176.008 176.117 -0.055 0.000 1.262 125 I CA 0.578 61.833 61.300 -0.075 0.000 1.298 125 I CB 0.404 38.357 38.000 -0.079 0.000 1.257 125 I HN 0.906 nan 8.210 nan 0.000 0.444 126 C N -1.053 118.227 119.300 -0.034 0.000 3.037 126 C HA 0.408 4.868 4.460 0.000 0.000 0.335 126 C C -1.163 173.836 174.990 0.015 0.000 1.333 126 C CA -1.350 57.653 59.018 -0.025 0.000 1.211 126 C CB 0.347 28.026 27.740 -0.100 0.000 1.377 126 C HN 0.388 nan 8.230 nan 0.000 0.451 127 Y N 0.837 121.082 120.300 -0.091 0.000 2.598 127 Y HA 0.947 5.497 4.550 -0.000 0.000 0.340 127 Y C -0.352 175.452 175.900 -0.162 0.000 1.038 127 Y CA -0.831 57.209 58.100 -0.099 0.000 1.100 127 Y CB 1.264 39.683 38.460 -0.068 0.000 1.281 127 Y HN 1.328 nan 8.280 nan 0.000 0.488 128 V N -0.544 119.267 119.914 -0.172 0.000 3.158 128 V HA 0.963 5.083 4.120 0.000 0.000 0.311 128 V C 0.422 176.479 176.094 -0.062 0.000 1.181 128 V CA -1.132 60.903 62.300 -0.442 0.000 1.054 128 V CB 0.646 31.921 31.823 -0.914 0.000 1.085 128 V HN 1.320 nan 8.190 nan 0.000 0.446 129 A N 0.000 122.736 122.820 -0.140 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.100 52.037 0.105 0.000 0.836 129 A CB 0.000 19.053 19.000 0.089 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486