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 1yvi_1_B DATA FIRST_RESID 3 DATA SEQUENCE AAALRDQLTA LLSSMFSQGL VDEQFQQLQM LQDXXXXPGF VSEVVTLFCD DATA SEQUENCE DADRIINEIA TLLEQPVVNF DKVDAYVHQL KGSSASVGAQ KVKFTCMQFR DATA SEQUENCE QFCQDKSRDG CLMALAVVRN DFYDLRNKFQ TMLQLEQQIQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.592 177.584 0.014 0.000 1.274 3 A CA 0.000 52.045 52.037 0.013 0.000 0.836 3 A CB 0.000 19.006 19.000 0.011 0.000 0.831 4 A N -0.762 122.066 122.820 0.012 0.000 1.865 4 A HA 0.240 4.559 4.320 -0.000 0.000 0.217 4 A C 2.462 180.055 177.584 0.014 0.000 1.191 4 A CA 3.397 55.442 52.037 0.013 0.000 0.623 4 A CB -1.470 17.536 19.000 0.011 0.000 0.826 4 A HN 2.231 nan 8.150 nan 0.000 0.444 5 A N -0.411 122.417 122.820 0.013 0.000 1.883 5 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 5 A C 2.231 179.825 177.584 0.016 0.000 1.186 5 A CA 1.657 53.702 52.037 0.013 0.000 0.624 5 A CB -0.726 18.280 19.000 0.011 0.000 0.822 5 A HN 0.480 nan 8.150 nan 0.000 0.444 6 L N -1.228 120.006 121.223 0.017 0.000 1.994 6 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 6 L C 2.919 179.804 176.870 0.026 0.000 1.071 6 L CA 1.784 56.636 54.840 0.021 0.000 0.745 6 L CB -0.475 41.596 42.059 0.020 0.000 0.892 6 L HN 0.343 nan 8.230 nan 0.000 0.431 7 R N -0.179 120.336 120.500 0.025 0.000 2.081 7 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 7 R C 1.948 178.267 176.300 0.031 0.000 1.131 7 R CA 1.653 57.770 56.100 0.029 0.000 0.960 7 R CB -0.402 29.913 30.300 0.025 0.000 0.856 7 R HN 0.373 nan 8.270 nan 0.000 0.436 8 D N 0.427 120.842 120.400 0.025 0.000 2.117 8 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 8 D C 1.945 178.262 176.300 0.028 0.000 0.987 8 D CA 1.116 55.131 54.000 0.025 0.000 0.829 8 D CB -0.228 40.584 40.800 0.020 0.000 0.961 8 D HN 0.273 nan 8.370 nan 0.000 0.460 9 Q N -0.322 119.494 119.800 0.026 0.000 2.077 9 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 9 Q C 2.171 178.194 176.000 0.037 0.000 0.989 9 Q CA 0.847 56.666 55.803 0.027 0.000 0.853 9 Q CB -0.186 28.566 28.738 0.023 0.000 0.907 9 Q HN 0.207 nan 8.270 nan 0.000 0.418 10 L N 0.277 121.527 121.223 0.045 0.000 2.027 10 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 10 L C 2.157 179.072 176.870 0.075 0.000 1.074 10 L CA 1.999 56.876 54.840 0.062 0.000 0.745 10 L CB -0.916 41.182 42.059 0.066 0.000 0.898 10 L HN 0.109 nan 8.230 nan 0.000 0.433 11 T N 0.183 114.775 114.554 0.064 0.000 2.665 11 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 11 T C 1.897 176.638 174.700 0.068 0.000 1.035 11 T CA 1.722 63.861 62.100 0.066 0.000 1.151 11 T CB -0.675 68.221 68.868 0.045 0.000 0.862 11 T HN 0.549 nan 8.240 nan 0.000 0.438 12 A N 0.988 123.839 122.820 0.052 0.000 1.902 12 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 12 A C 2.260 179.875 177.584 0.051 0.000 1.181 12 A CA 1.448 53.512 52.037 0.046 0.000 0.623 12 A CB -0.864 18.155 19.000 0.032 0.000 0.818 12 A HN 0.406 nan 8.150 nan 0.000 0.443 13 L N -0.297 120.956 121.223 0.050 0.000 1.989 13 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 13 L C 2.395 179.302 176.870 0.061 0.000 1.071 13 L CA 1.897 56.761 54.840 0.041 0.000 0.749 13 L CB -0.476 41.608 42.059 0.041 0.000 0.890 13 L HN 0.416 nan 8.230 nan 0.000 0.431 14 L N -1.175 120.120 121.223 0.120 0.000 2.056 14 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 14 L C 2.756 179.802 176.870 0.294 0.000 1.078 14 L CA 1.484 56.455 54.840 0.218 0.000 0.749 14 L CB -0.767 41.477 42.059 0.308 0.000 0.901 14 L HN 0.485 nan 8.230 nan 0.000 0.433 15 S N -1.058 114.763 115.700 0.202 0.000 2.370 15 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 15 S C 2.278 176.976 174.600 0.162 0.000 1.033 15 S CA 1.930 60.236 58.200 0.177 0.000 1.011 15 S CB -0.284 62.972 63.200 0.093 0.000 0.852 15 S HN 0.390 nan 8.310 nan 0.000 0.457 16 S N 0.363 116.123 115.700 0.099 0.000 2.383 16 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 16 S C 1.979 176.592 174.600 0.023 0.000 1.026 16 S CA 1.487 59.720 58.200 0.054 0.000 0.981 16 S CB -0.485 62.727 63.200 0.021 0.000 0.818 16 S HN 0.658 nan 8.310 nan 0.000 0.472 17 M N -0.451 119.140 119.600 -0.015 0.000 2.159 17 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 17 M C 1.637 177.836 176.300 -0.168 0.000 1.063 17 M CA 1.444 56.646 55.300 -0.164 0.000 1.110 17 M CB -0.399 32.017 32.600 -0.307 0.000 1.374 17 M HN 0.331 nan 8.290 nan 0.000 0.411 18 F N 0.067 120.007 119.950 -0.016 0.000 2.187 18 F HA -0.142 4.385 4.527 -0.000 0.000 0.295 18 F C 2.988 178.795 175.800 0.012 0.000 1.091 18 F CA 1.640 59.648 58.000 0.013 0.000 1.308 18 F CB -0.668 38.362 39.000 0.050 0.000 1.030 18 F HN 0.208 nan 8.300 nan 0.000 0.487 19 S N -0.532 115.293 115.700 0.209 0.000 2.406 19 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 19 S C 1.558 176.207 174.600 0.080 0.000 1.020 19 S CA 0.976 59.252 58.200 0.126 0.000 0.965 19 S CB -0.474 62.780 63.200 0.091 0.000 0.798 19 S HN 0.520 nan 8.310 nan 0.000 0.488 20 Q N 0.308 120.137 119.800 0.048 0.000 2.280 20 Q HA 0.323 4.663 4.340 -0.000 0.000 0.201 20 Q C 1.057 177.060 176.000 0.005 0.000 0.890 20 Q CA 0.191 56.006 55.803 0.020 0.000 0.947 20 Q CB 0.343 29.077 28.738 -0.006 0.000 1.081 20 Q HN 0.784 nan 8.270 nan 0.000 0.502 21 G N 0.937 109.739 108.800 0.005 0.000 2.153 21 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 21 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 21 G C 0.550 175.376 174.900 -0.124 0.000 0.994 21 G CA 0.205 45.295 45.100 -0.017 0.000 0.698 21 G HN 0.302 nan 8.290 nan 0.000 0.521 22 L N -0.289 120.820 121.223 -0.191 0.000 2.093 22 L HA 0.239 4.579 4.340 -0.000 0.000 0.208 22 L C 1.800 178.435 176.870 -0.391 0.000 1.085 22 L CA 2.259 56.926 54.840 -0.288 0.000 0.755 22 L CB -0.199 41.650 42.059 -0.350 0.000 0.904 22 L HN 0.803 nan 8.230 nan 0.000 0.435 23 V N -3.858 115.780 119.914 -0.461 0.000 2.914 23 V HA 0.774 4.894 4.120 -0.000 0.000 0.314 23 V C -0.962 174.931 176.094 -0.335 0.000 1.084 23 V CA -1.015 60.977 62.300 -0.514 0.000 0.963 23 V CB 1.983 33.278 31.823 -0.880 0.000 1.025 23 V HN 0.198 nan 8.190 nan 0.000 0.432 24 D N 0.965 121.303 120.400 -0.104 0.000 2.712 24 D HA 0.329 4.969 4.640 -0.000 0.000 0.252 24 D C 1.049 177.540 176.300 0.319 0.000 1.123 24 D CA 0.070 54.142 54.000 0.120 0.000 1.109 24 D CB 0.420 41.250 40.800 0.050 0.000 1.313 24 D HN 0.608 nan 8.370 nan 0.000 0.629 25 E N -0.353 120.014 120.200 0.278 0.000 2.209 25 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 25 E C 1.217 177.930 176.600 0.189 0.000 0.993 25 E CA 1.244 57.792 56.400 0.248 0.000 0.819 25 E CB -0.356 29.430 29.700 0.143 0.000 0.745 25 E HN 0.388 nan 8.360 nan 0.000 0.477 26 Q N -0.095 119.793 119.800 0.148 0.000 2.167 26 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 26 Q C 1.914 177.993 176.000 0.131 0.000 0.970 26 Q CA 0.932 56.797 55.803 0.103 0.000 0.855 26 Q CB -0.686 28.087 28.738 0.059 0.000 0.911 26 Q HN 0.400 nan 8.270 nan 0.000 0.438 27 F N 1.950 121.927 119.950 0.045 0.000 2.146 27 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 27 F C 2.470 178.370 175.800 0.167 0.000 1.096 27 F CA 1.717 59.750 58.000 0.055 0.000 1.275 27 F CB -0.196 38.786 39.000 -0.029 0.000 1.008 27 F HN 0.138 nan 8.300 nan 0.000 0.480 28 Q N -0.226 119.697 119.800 0.205 0.000 2.124 28 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 28 Q C 2.027 178.004 176.000 -0.037 0.000 0.977 28 Q CA 1.633 57.503 55.803 0.111 0.000 0.850 28 Q CB -0.181 28.667 28.738 0.183 0.000 0.901 28 Q HN 0.398 nan 8.270 nan 0.000 0.429 29 Q N 0.362 120.162 119.800 -0.001 0.000 2.124 29 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 29 Q C 2.128 178.107 176.000 -0.035 0.000 0.977 29 Q CA 0.886 56.683 55.803 -0.010 0.000 0.850 29 Q CB -0.443 28.307 28.738 0.020 0.000 0.901 29 Q HN 0.348 nan 8.270 nan 0.000 0.429 30 L N 1.215 122.384 121.223 -0.090 0.000 2.046 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 30 L C 2.151 178.964 176.870 -0.094 0.000 1.077 30 L CA 1.753 56.551 54.840 -0.070 0.000 0.747 30 L CB -0.524 41.428 42.059 -0.179 0.000 0.896 30 L HN 0.209 nan 8.230 nan 0.000 0.432 31 Q N -1.477 118.161 119.800 -0.271 0.000 2.297 31 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 31 Q C 2.002 177.965 176.000 -0.062 0.000 0.981 31 Q CA 1.837 57.531 55.803 -0.182 0.000 0.876 31 Q CB -0.184 28.421 28.738 -0.222 0.000 0.921 31 Q HN 0.568 nan 8.270 nan 0.000 0.446 32 M N -0.997 118.573 119.600 -0.050 0.000 2.545 32 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 32 M C 1.492 177.774 176.300 -0.029 0.000 1.155 32 M CA 0.116 55.397 55.300 -0.031 0.000 1.162 32 M CB 0.154 32.736 32.600 -0.031 0.000 1.330 32 M HN 0.126 nan 8.290 nan 0.000 0.479 33 L N 1.271 122.488 121.223 -0.010 0.000 2.137 33 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 33 L C 2.399 179.180 176.870 -0.150 0.000 1.085 33 L CA 1.976 56.783 54.840 -0.054 0.000 0.760 33 L CB -1.043 41.056 42.059 0.067 0.000 0.893 33 L HN 0.438 nan 8.230 nan 0.000 0.434 34 Q N -1.191 118.600 119.800 -0.014 0.000 2.123 34 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 34 Q C 0.444 176.408 176.000 -0.059 0.000 0.966 34 Q CA 0.706 56.508 55.803 -0.002 0.000 0.845 34 Q CB 0.296 29.118 28.738 0.140 0.000 0.907 34 Q HN 0.462 nan 8.270 nan 0.000 0.439 41 G N 0.223 109.074 108.800 0.086 0.000 3.371 41 G HA2 0.136 4.096 3.960 -0.000 0.000 0.248 41 G HA3 0.136 4.096 3.960 -0.000 0.000 0.248 41 G C 0.848 175.804 174.900 0.093 0.000 1.161 41 G CA 0.075 45.215 45.100 0.067 0.000 0.796 41 G HN 0.184 nan 8.290 nan 0.000 0.539 42 F N 0.996 120.933 119.950 -0.022 0.000 2.095 42 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 42 F C 2.381 178.159 175.800 -0.036 0.000 1.104 42 F CA 1.609 59.592 58.000 -0.028 0.000 1.232 42 F CB -0.166 38.813 39.000 -0.034 0.000 0.987 42 F HN 0.045 nan 8.300 nan 0.000 0.475 43 V N -0.795 119.058 119.914 -0.102 0.000 2.379 43 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 43 V C 2.659 178.626 176.094 -0.212 0.000 1.044 43 V CA 1.865 64.028 62.300 -0.228 0.000 1.036 43 V CB -0.719 31.048 31.823 -0.094 0.000 0.664 43 V HN 0.529 nan 8.190 nan 0.000 0.453 44 S N -0.351 115.282 115.700 -0.112 0.000 2.359 44 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 44 S C 1.994 176.522 174.600 -0.119 0.000 1.035 44 S CA 1.710 59.854 58.200 -0.093 0.000 1.018 44 S CB -0.271 62.908 63.200 -0.035 0.000 0.876 44 S HN 0.631 nan 8.310 nan 0.000 0.448 45 E N 0.691 120.818 120.200 -0.123 0.000 2.110 45 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 45 E C 2.321 178.816 176.600 -0.175 0.000 0.988 45 E CA 1.036 57.365 56.400 -0.118 0.000 0.804 45 E CB -0.744 28.910 29.700 -0.077 0.000 0.745 45 E HN 0.466 nan 8.360 nan 0.000 0.458 46 V N 1.104 120.824 119.914 -0.324 0.000 2.295 46 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 46 V C 2.578 178.572 176.094 -0.167 0.000 1.049 46 V CA 1.332 63.435 62.300 -0.329 0.000 1.024 46 V CB -0.504 30.971 31.823 -0.580 0.000 0.648 46 V HN 0.062 nan 8.190 nan 0.000 0.447 47 V N -0.100 119.678 119.914 -0.228 0.000 2.343 47 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 47 V C 2.571 178.633 176.094 -0.054 0.000 1.051 47 V CA 2.649 64.790 62.300 -0.264 0.000 1.036 47 V CB -0.951 30.526 31.823 -0.577 0.000 0.654 47 V HN 0.633 nan 8.190 nan 0.000 0.451 48 T N 0.448 114.966 114.554 -0.060 0.000 2.708 48 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 48 T C 1.883 176.595 174.700 0.020 0.000 1.037 48 T CA 1.508 63.606 62.100 -0.004 0.000 1.146 48 T CB -0.287 68.569 68.868 -0.021 0.000 0.865 48 T HN 0.299 nan 8.240 nan 0.000 0.435 49 L N 0.004 121.230 121.223 0.004 0.000 2.046 49 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 49 L C 2.315 179.208 176.870 0.038 0.000 1.077 49 L CA 1.244 56.090 54.840 0.010 0.000 0.747 49 L CB -0.653 41.405 42.059 -0.002 0.000 0.896 49 L HN 0.196 nan 8.230 nan 0.000 0.432 50 F N 0.737 120.666 119.950 -0.034 0.000 2.065 50 F HA -0.302 4.224 4.527 -0.000 0.000 0.298 50 F C 2.563 178.406 175.800 0.072 0.000 1.112 50 F CA 1.653 59.656 58.000 0.005 0.000 1.212 50 F CB -0.694 38.319 39.000 0.022 0.000 0.975 50 F HN 0.058 nan 8.300 nan 0.000 0.476 51 C N 0.841 120.119 119.300 -0.037 0.000 2.413 51 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 51 C C 2.517 177.513 174.990 0.010 0.000 1.248 51 C CA 1.279 60.357 59.018 0.099 0.000 1.742 51 C CB -1.241 26.672 27.740 0.288 0.000 2.017 51 C HN 0.528 nan 8.230 nan 0.000 0.481 52 D N 0.919 121.305 120.400 -0.023 0.000 2.097 52 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 52 D C 1.711 177.939 176.300 -0.120 0.000 0.989 52 D CA 1.362 55.338 54.000 -0.040 0.000 0.827 52 D CB -0.628 40.158 40.800 -0.023 0.000 0.966 52 D HN 0.455 nan 8.370 nan 0.000 0.456 53 D N 0.406 120.702 120.400 -0.172 0.000 2.117 53 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 53 D C 2.010 178.117 176.300 -0.323 0.000 0.987 53 D CA 1.296 55.179 54.000 -0.196 0.000 0.829 53 D CB -0.310 40.393 40.800 -0.162 0.000 0.961 53 D HN 0.137 nan 8.370 nan 0.000 0.460 54 A N 0.707 123.159 122.820 -0.612 0.000 1.902 54 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 54 A C 1.986 179.130 177.584 -0.734 0.000 1.181 54 A CA 2.030 53.538 52.037 -0.882 0.000 0.623 54 A CB -0.686 17.293 19.000 -1.701 0.000 0.818 54 A HN 0.180 nan 8.150 nan 0.000 0.443 55 D N -0.934 119.131 120.400 -0.558 0.000 2.144 55 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 55 D C 2.132 178.385 176.300 -0.079 0.000 0.984 55 D CA 1.426 55.347 54.000 -0.132 0.000 0.834 55 D CB -0.109 40.765 40.800 0.122 0.000 0.955 55 D HN 0.446 nan 8.370 nan 0.000 0.465 56 R N -0.129 120.310 120.500 -0.102 0.000 2.073 56 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 56 R C 2.372 178.654 176.300 -0.030 0.000 1.120 56 R CA 0.887 56.960 56.100 -0.045 0.000 0.967 56 R CB -0.241 30.035 30.300 -0.040 0.000 0.862 56 R HN 0.261 nan 8.270 nan 0.000 0.436 57 I N 0.727 121.258 120.570 -0.066 0.000 2.179 57 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 57 I C 2.247 178.357 176.117 -0.011 0.000 1.088 57 I CA 1.226 62.531 61.300 0.008 0.000 1.357 57 I CB -0.176 37.794 38.000 -0.050 0.000 1.051 57 I HN 0.202 nan 8.210 nan 0.000 0.409 58 I N 0.910 121.434 120.570 -0.077 0.000 2.151 58 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 58 I C 2.193 178.302 176.117 -0.013 0.000 1.080 58 I CA 1.489 62.764 61.300 -0.041 0.000 1.339 58 I CB -0.544 37.432 38.000 -0.040 0.000 1.039 58 I HN 0.316 nan 8.210 nan 0.000 0.409 59 N N 0.645 119.343 118.700 -0.004 0.000 2.188 59 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 59 N C 1.711 177.201 175.510 -0.032 0.000 1.018 59 N CA 1.201 54.250 53.050 -0.000 0.000 0.858 59 N CB -0.271 38.225 38.487 0.014 0.000 0.989 59 N HN 0.463 nan 8.380 nan 0.000 0.426 60 E N 0.469 120.646 120.200 -0.038 0.000 2.077 60 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 60 E C 1.971 178.443 176.600 -0.212 0.000 0.989 60 E CA 0.613 56.949 56.400 -0.107 0.000 0.800 60 E CB -0.101 29.570 29.700 -0.048 0.000 0.746 60 E HN 0.348 nan 8.360 nan 0.000 0.452 61 I N 1.363 121.834 120.570 -0.164 0.000 2.179 61 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 61 I C 2.602 178.660 176.117 -0.100 0.000 1.088 61 I CA 1.003 62.205 61.300 -0.164 0.000 1.357 61 I CB -0.351 37.603 38.000 -0.077 0.000 1.051 61 I HN 0.074 nan 8.210 nan 0.000 0.409 62 A N 0.374 123.161 122.820 -0.054 0.000 1.892 62 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 62 A C 2.393 179.938 177.584 -0.065 0.000 1.188 62 A CA 2.702 54.716 52.037 -0.038 0.000 0.631 62 A CB -1.227 17.762 19.000 -0.018 0.000 0.822 62 A HN 0.414 nan 8.150 nan 0.000 0.447 63 T N 0.483 114.987 114.554 -0.084 0.000 2.746 63 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 63 T C 1.801 176.424 174.700 -0.128 0.000 1.039 63 T CA 1.421 63.464 62.100 -0.095 0.000 1.142 63 T CB -0.422 68.392 68.868 -0.091 0.000 0.866 63 T HN 0.379 nan 8.240 nan 0.000 0.444 64 L N 0.473 121.585 121.223 -0.184 0.000 2.081 64 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 64 L C 2.248 179.001 176.870 -0.195 0.000 1.080 64 L CA 1.206 55.915 54.840 -0.218 0.000 0.754 64 L CB -0.576 41.306 42.059 -0.297 0.000 0.893 64 L HN 0.275 nan 8.230 nan 0.000 0.433 65 L N -0.727 120.404 121.223 -0.152 0.000 2.610 65 L HA -0.099 4.241 4.340 -0.000 0.000 0.232 65 L C 1.777 178.590 176.870 -0.095 0.000 1.149 65 L CA 0.474 55.236 54.840 -0.129 0.000 0.872 65 L CB -0.225 41.797 42.059 -0.062 0.000 0.992 65 L HN 0.277 nan 8.230 nan 0.000 0.447 66 E N -1.086 119.061 120.200 -0.089 0.000 2.474 66 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 66 E C 0.283 176.843 176.600 -0.066 0.000 1.041 66 E CA -0.186 56.175 56.400 -0.064 0.000 0.874 66 E CB 0.406 30.074 29.700 -0.053 0.000 0.914 66 E HN 0.333 nan 8.360 nan 0.000 0.498 67 Q N 0.512 120.258 119.800 -0.090 0.000 2.373 67 Q HA 0.053 4.393 4.340 -0.000 0.000 0.255 67 Q C -1.676 174.285 176.000 -0.065 0.000 0.980 67 Q CA -1.532 54.223 55.803 -0.081 0.000 0.882 67 Q CB 0.181 28.856 28.738 -0.104 0.000 1.249 67 Q HN -0.033 nan 8.270 nan 0.000 0.438 68 P HA -0.151 nan 4.420 nan 0.000 0.216 68 P C -0.086 177.201 177.300 -0.022 0.000 1.154 68 P CA 1.135 64.219 63.100 -0.026 0.000 0.865 68 P CB 0.309 31.998 31.700 -0.018 0.000 0.789 69 V N -0.063 119.830 119.914 -0.035 0.000 2.409 69 V HA 0.168 4.288 4.120 -0.000 0.000 0.291 69 V C -0.003 176.032 176.094 -0.098 0.000 1.020 69 V CA -0.937 61.345 62.300 -0.030 0.000 0.848 69 V CB 2.166 33.986 31.823 -0.005 0.000 0.990 69 V HN -0.302 nan 8.190 nan 0.000 0.430 70 V N 4.229 124.037 119.914 -0.176 0.000 2.555 70 V HA 0.196 4.316 4.120 -0.000 0.000 0.286 70 V C 0.670 176.530 176.094 -0.389 0.000 1.044 70 V CA -0.418 61.618 62.300 -0.441 0.000 1.026 70 V CB 1.244 32.497 31.823 -0.950 0.000 0.981 70 V HN 0.867 nan 8.190 nan 0.000 0.480 71 N N 3.787 122.306 118.700 -0.301 0.000 2.508 71 N HA 0.187 4.927 4.740 -0.000 0.000 0.253 71 N C 0.449 175.853 175.510 -0.177 0.000 1.145 71 N CA -0.024 52.931 53.050 -0.159 0.000 0.973 71 N CB 0.126 38.558 38.487 -0.092 0.000 1.305 71 N HN 0.524 nan 8.380 nan 0.000 0.506 72 F N 0.833 120.802 119.950 0.031 0.000 2.325 72 F HA -0.027 4.500 4.527 0.000 0.000 0.299 72 F C 1.881 177.712 175.800 0.052 0.000 1.090 72 F CA 0.501 58.533 58.000 0.052 0.000 1.392 72 F CB 0.228 39.268 39.000 0.067 0.000 1.053 72 F HN 0.372 nan 8.300 nan 0.000 0.521 73 D N 0.361 120.880 120.400 0.199 0.000 2.123 73 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 73 D C 2.146 178.508 176.300 0.104 0.000 0.992 73 D CA 1.207 55.283 54.000 0.127 0.000 0.833 73 D CB -0.291 40.563 40.800 0.089 0.000 0.954 73 D HN 0.280 nan 8.370 nan 0.000 0.455 74 K N 0.888 121.337 120.400 0.082 0.000 2.103 74 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 74 K C 2.108 178.782 176.600 0.123 0.000 1.052 74 K CA 0.424 56.779 56.287 0.114 0.000 0.945 74 K CB 0.135 32.667 32.500 0.053 0.000 0.722 74 K HN -0.122 nan 8.250 nan 0.000 0.443 75 V N 2.001 121.925 119.914 0.016 0.000 2.287 75 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 75 V C 2.097 178.218 176.094 0.045 0.000 1.053 75 V CA 2.263 64.561 62.300 -0.004 0.000 1.027 75 V CB -0.547 31.296 31.823 0.033 0.000 0.646 75 V HN 0.471 nan 8.190 nan 0.000 0.447 76 D N 0.020 120.483 120.400 0.105 0.000 2.104 76 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 76 D C 2.173 178.523 176.300 0.082 0.000 0.994 76 D CA 1.719 55.775 54.000 0.093 0.000 0.830 76 D CB -0.152 40.718 40.800 0.118 0.000 0.959 76 D HN 0.388 nan 8.370 nan 0.000 0.452 77 A N -0.557 122.325 122.820 0.104 0.000 1.877 77 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 77 A C 2.221 179.861 177.584 0.094 0.000 1.186 77 A CA 1.342 53.432 52.037 0.088 0.000 0.620 77 A CB -1.215 17.830 19.000 0.076 0.000 0.822 77 A HN 0.326 nan 8.150 nan 0.000 0.443 78 Y N -0.215 120.064 120.300 -0.035 0.000 2.165 78 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 78 Y C 2.652 178.485 175.900 -0.111 0.000 1.155 78 Y CA 1.405 59.462 58.100 -0.071 0.000 1.164 78 Y CB -0.694 37.707 38.460 -0.098 0.000 0.978 78 Y HN 0.096 nan 8.280 nan 0.000 0.513 79 V N -0.383 119.508 119.914 -0.038 0.000 2.358 79 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 79 V C 2.439 178.514 176.094 -0.032 0.000 1.047 79 V CA 2.283 64.475 62.300 -0.180 0.000 1.035 79 V CB -0.732 30.808 31.823 -0.471 0.000 0.658 79 V HN 0.559 nan 8.190 nan 0.000 0.452 80 H N -0.096 118.941 119.070 -0.055 0.000 2.421 80 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 80 H C 2.325 177.636 175.328 -0.028 0.000 1.087 80 H CA 2.011 58.047 56.048 -0.020 0.000 1.330 80 H CB 0.176 29.933 29.762 -0.008 0.000 1.388 80 H HN 0.520 nan 8.280 nan 0.000 0.526 81 Q N 0.159 119.938 119.800 -0.036 0.000 2.046 81 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 81 Q C 2.433 178.374 176.000 -0.099 0.000 0.975 81 Q CA 1.257 56.998 55.803 -0.102 0.000 0.836 81 Q CB 0.030 28.689 28.738 -0.131 0.000 0.896 81 Q HN 0.411 nan 8.270 nan 0.000 0.428 82 L N 1.376 122.556 121.223 -0.072 0.000 2.141 82 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 82 L C 2.264 179.135 176.870 0.002 0.000 1.094 82 L CA 1.798 56.617 54.840 -0.035 0.000 0.763 82 L CB -0.564 41.461 42.059 -0.058 0.000 0.908 82 L HN 0.107 nan 8.230 nan 0.000 0.437 83 K N -0.748 119.628 120.400 -0.041 0.000 2.032 83 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 83 K C 1.957 178.518 176.600 -0.065 0.000 1.048 83 K CA 1.572 57.839 56.287 -0.034 0.000 0.927 83 K CB -0.612 31.862 32.500 -0.044 0.000 0.712 83 K HN 0.491 nan 8.250 nan 0.000 0.441 84 G N -0.018 108.691 108.800 -0.151 0.000 2.402 84 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 84 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 84 G C 1.539 176.417 174.900 -0.038 0.000 1.162 84 G CA 0.882 45.909 45.100 -0.122 0.000 0.777 84 G HN 0.371 nan 8.290 nan 0.000 0.539 85 S N 0.456 116.161 115.700 0.008 0.000 2.359 85 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 85 S C 2.765 177.431 174.600 0.109 0.000 1.039 85 S CA 2.058 60.327 58.200 0.115 0.000 1.042 85 S CB -0.444 62.873 63.200 0.195 0.000 0.915 85 S HN 0.364 nan 8.310 nan 0.000 0.439 86 S N 1.281 117.068 115.700 0.145 0.000 2.368 86 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 86 S C 2.209 176.734 174.600 -0.124 0.000 1.030 86 S CA 1.101 59.295 58.200 -0.009 0.000 0.999 86 S CB -0.722 62.535 63.200 0.096 0.000 0.844 86 S HN 0.682 nan 8.310 nan 0.000 0.459 87 A N 1.811 124.596 122.820 -0.059 0.000 1.908 87 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 87 A C 2.358 179.911 177.584 -0.051 0.000 1.181 87 A CA 2.138 54.143 52.037 -0.054 0.000 0.627 87 A CB -0.905 18.079 19.000 -0.026 0.000 0.818 87 A HN 0.639 nan 8.150 nan 0.000 0.445 88 S N -1.318 114.352 115.700 -0.050 0.000 2.461 88 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 88 S C 1.555 176.123 174.600 -0.054 0.000 1.005 88 S CA 0.980 59.161 58.200 -0.031 0.000 0.942 88 S CB -0.181 63.014 63.200 -0.009 0.000 0.776 88 S HN 0.302 nan 8.310 nan 0.000 0.514 89 V N 1.430 121.255 119.914 -0.148 0.000 3.235 89 V HA 0.345 4.465 4.120 -0.000 0.000 0.259 89 V C 1.542 177.626 176.094 -0.017 0.000 1.133 89 V CA 1.032 63.227 62.300 -0.175 0.000 1.128 89 V CB -0.514 30.971 31.823 -0.563 0.000 0.757 89 V HN 0.821 nan 8.190 nan 0.000 0.469 90 G N 0.216 108.980 108.800 -0.059 0.000 2.132 90 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.228 90 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.228 90 G C 0.296 175.110 174.900 -0.144 0.000 1.000 90 G CA 0.179 45.269 45.100 -0.017 0.000 0.693 90 G HN 1.327 nan 8.290 nan 0.000 0.515 91 A N 0.241 122.925 122.820 -0.227 0.000 3.037 91 A HA 0.594 4.914 4.320 -0.000 0.000 0.272 91 A C 1.358 178.800 177.584 -0.236 0.000 1.723 91 A CA 1.193 53.088 52.037 -0.237 0.000 1.413 91 A CB 0.063 18.947 19.000 -0.194 0.000 1.112 91 A HN 0.671 nan 8.150 nan 0.000 0.606 92 Q N 1.522 121.125 119.800 -0.327 0.000 2.020 92 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 92 Q C 1.686 177.212 176.000 -0.790 0.000 0.982 92 Q CA 1.991 57.455 55.803 -0.564 0.000 0.838 92 Q CB -0.082 28.345 28.738 -0.518 0.000 0.899 92 Q HN 0.766 nan 8.270 nan 0.000 0.423 93 K N -0.427 119.707 120.400 -0.443 0.000 2.057 93 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 93 K C 2.090 178.651 176.600 -0.064 0.000 1.049 93 K CA 1.426 57.593 56.287 -0.200 0.000 0.931 93 K CB -0.033 32.435 32.500 -0.055 0.000 0.714 93 K HN 0.120 nan 8.250 nan 0.000 0.440 94 V N 1.912 121.805 119.914 -0.036 0.000 2.295 94 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 94 V C 2.392 178.528 176.094 0.070 0.000 1.049 94 V CA 1.782 64.130 62.300 0.079 0.000 1.024 94 V CB -0.453 31.479 31.823 0.181 0.000 0.648 94 V HN 0.371 nan 8.190 nan 0.000 0.447 95 K N -0.407 119.977 120.400 -0.027 0.000 2.032 95 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 95 K C 2.153 178.842 176.600 0.149 0.000 1.048 95 K CA 1.909 58.202 56.287 0.009 0.000 0.927 95 K CB -0.269 32.179 32.500 -0.086 0.000 0.712 95 K HN 0.338 nan 8.250 nan 0.000 0.441 96 F N 1.558 121.549 119.950 0.068 0.000 2.126 96 F HA -0.156 4.371 4.527 0.000 0.000 0.299 96 F C 2.553 178.410 175.800 0.096 0.000 1.096 96 F CA 1.436 59.477 58.000 0.069 0.000 1.255 96 F CB -1.263 37.769 39.000 0.053 0.000 0.997 96 F HN 0.094 nan 8.300 nan 0.000 0.479 97 T N -1.204 113.532 114.554 0.304 0.000 2.821 97 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 97 T C 2.238 177.117 174.700 0.298 0.000 1.046 97 T CA 1.438 63.689 62.100 0.251 0.000 1.139 97 T CB -0.889 68.099 68.868 0.201 0.000 0.871 97 T HN 0.301 nan 8.240 nan 0.000 0.454 98 C N 1.305 120.766 119.300 0.267 0.000 2.425 98 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 98 C C 2.786 177.935 174.990 0.265 0.000 1.280 98 C CA 0.573 59.747 59.018 0.260 0.000 1.744 98 C CB -1.152 26.669 27.740 0.135 0.000 1.989 98 C HN 0.557 nan 8.230 nan 0.000 0.491 99 M N 0.029 119.768 119.600 0.232 0.000 2.213 99 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 99 M C 2.243 178.664 176.300 0.202 0.000 1.062 99 M CA 1.653 57.072 55.300 0.199 0.000 1.105 99 M CB -0.456 32.256 32.600 0.187 0.000 1.385 99 M HN 0.488 nan 8.290 nan 0.000 0.417 100 Q N -1.168 118.770 119.800 0.231 0.000 2.389 100 Q HA -0.055 4.285 4.340 -0.000 0.000 0.204 100 Q C 1.666 177.845 176.000 0.298 0.000 0.944 100 Q CA 0.669 56.592 55.803 0.200 0.000 0.908 100 Q CB 0.034 28.878 28.738 0.176 0.000 1.002 100 Q HN 0.395 nan 8.270 nan 0.000 0.493 101 F N 1.624 121.718 119.950 0.241 0.000 2.325 101 F HA -0.044 4.483 4.527 0.000 0.000 0.299 101 F C 1.990 177.960 175.800 0.282 0.000 1.090 101 F CA 0.924 59.127 58.000 0.338 0.000 1.392 101 F CB 0.124 39.254 39.000 0.217 0.000 1.053 101 F HN -0.083 nan 8.300 nan 0.000 0.521 102 R N -0.435 120.312 120.500 0.411 0.000 2.091 102 R HA -0.245 4.095 4.340 -0.000 0.000 0.238 102 R C 2.130 178.530 176.300 0.165 0.000 1.136 102 R CA 1.649 57.905 56.100 0.260 0.000 0.959 102 R CB -0.754 29.640 30.300 0.157 0.000 0.856 102 R HN 0.250 nan 8.270 nan 0.000 0.437 103 Q N 0.518 120.338 119.800 0.033 0.000 2.152 103 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 103 Q C 1.673 177.578 176.000 -0.157 0.000 0.985 103 Q CA 1.758 57.482 55.803 -0.132 0.000 0.863 103 Q CB -0.318 28.245 28.738 -0.292 0.000 0.904 103 Q HN 0.249 nan 8.270 nan 0.000 0.422 104 F N -1.012 118.970 119.950 0.054 0.000 2.202 104 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 104 F C 2.439 178.249 175.800 0.017 0.000 1.082 104 F CA 0.912 58.925 58.000 0.023 0.000 1.313 104 F CB -0.771 38.234 39.000 0.009 0.000 1.024 104 F HN 0.190 nan 8.300 nan 0.000 0.495 105 C N -0.830 118.651 119.300 0.301 0.000 2.466 105 C HA -0.168 4.292 4.460 -0.000 0.000 0.278 105 C C 2.822 177.801 174.990 -0.018 0.000 1.288 105 C CA 0.982 60.135 59.018 0.225 0.000 1.722 105 C CB -1.192 26.742 27.740 0.323 0.000 2.017 105 C HN 0.533 nan 8.230 nan 0.000 0.488 106 Q N 0.969 120.768 119.800 -0.003 0.000 2.084 106 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 106 Q C 1.253 177.174 176.000 -0.132 0.000 0.978 106 Q CA 1.892 57.661 55.803 -0.056 0.000 0.844 106 Q CB -0.180 28.535 28.738 -0.039 0.000 0.898 106 Q HN 0.547 nan 8.270 nan 0.000 0.426 107 D N 0.605 120.919 120.400 -0.144 0.000 2.350 107 D HA -0.067 4.573 4.640 -0.000 0.000 0.216 107 D C -0.171 175.955 176.300 -0.290 0.000 0.968 107 D CA 0.679 54.581 54.000 -0.163 0.000 0.894 107 D CB 0.051 40.789 40.800 -0.102 0.000 0.909 107 D HN 0.268 nan 8.370 nan 0.000 0.520 108 K N -0.147 119.898 120.400 -0.593 0.000 3.150 108 K HA -0.166 4.154 4.320 -0.000 0.000 0.267 108 K C -0.299 175.811 176.600 -0.817 0.000 1.028 108 K CA 0.329 55.812 56.287 -1.341 0.000 0.753 108 K CB -1.998 30.029 32.500 -0.789 0.000 1.288 108 K HN 0.026 nan 8.250 nan 0.000 0.473 109 S N 0.472 115.939 115.700 -0.388 0.000 2.474 109 S HA 0.254 4.724 4.470 -0.000 0.000 0.320 109 S C 1.165 175.927 174.600 0.270 0.000 1.067 109 S CA -0.796 57.419 58.200 0.025 0.000 1.127 109 S CB 1.211 64.483 63.200 0.120 0.000 0.971 109 S HN 0.419 nan 8.310 nan 0.000 0.472 110 R N 3.297 124.029 120.500 0.388 0.000 2.083 110 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 110 R C 0.535 176.909 176.300 0.124 0.000 1.137 110 R CA 2.233 58.528 56.100 0.326 0.000 0.951 110 R CB -0.235 30.186 30.300 0.203 0.000 0.851 110 R HN 0.584 nan 8.270 nan 0.000 0.434 111 D N -0.941 119.496 120.400 0.061 0.000 2.234 111 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 111 D C 1.646 177.871 176.300 -0.124 0.000 0.962 111 D CA 1.243 55.229 54.000 -0.023 0.000 0.855 111 D CB -0.301 40.493 40.800 -0.011 0.000 0.951 111 D HN 0.501 nan 8.370 nan 0.000 0.500 112 G N 0.151 108.875 108.800 -0.127 0.000 2.402 112 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 112 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 112 G C 1.902 176.229 174.900 -0.955 0.000 1.162 112 G CA 0.743 45.563 45.100 -0.467 0.000 0.777 112 G HN 0.299 nan 8.290 nan 0.000 0.539 113 C N 0.304 119.348 119.300 -0.426 0.000 2.401 113 C HA -0.020 4.440 4.460 -0.000 0.000 0.276 113 C C 2.886 177.631 174.990 -0.409 0.000 1.233 113 C CA 0.612 59.412 59.018 -0.364 0.000 1.753 113 C CB -1.085 26.792 27.740 0.228 0.000 2.029 113 C HN 0.437 nan 8.230 nan 0.000 0.478 114 L N -0.303 120.783 121.223 -0.227 0.000 2.042 114 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 114 L C 2.701 179.416 176.870 -0.259 0.000 1.076 114 L CA 1.624 56.360 54.840 -0.173 0.000 0.749 114 L CB -0.446 41.549 42.059 -0.107 0.000 0.893 114 L HN 0.437 nan 8.230 nan 0.000 0.432 115 M N -1.188 118.195 119.600 -0.363 0.000 2.132 115 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 115 M C 2.476 178.528 176.300 -0.413 0.000 1.065 115 M CA 1.748 56.844 55.300 -0.340 0.000 1.122 115 M CB -0.462 31.934 32.600 -0.339 0.000 1.365 115 M HN 0.313 nan 8.290 nan 0.000 0.411 116 A N 0.291 122.674 122.820 -0.728 0.000 1.902 116 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 116 A C 2.061 179.373 177.584 -0.452 0.000 1.181 116 A CA 1.287 52.889 52.037 -0.724 0.000 0.623 116 A CB -0.763 17.406 19.000 -1.385 0.000 0.818 116 A HN 0.416 nan 8.150 nan 0.000 0.443 117 L N -0.260 120.740 121.223 -0.372 0.000 2.083 117 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 117 L C 2.678 179.536 176.870 -0.021 0.000 1.083 117 L CA 1.916 56.792 54.840 0.061 0.000 0.752 117 L CB -0.749 41.391 42.059 0.135 0.000 0.899 117 L HN 0.360 nan 8.230 nan 0.000 0.433 118 A N -1.277 121.482 122.820 -0.102 0.000 1.908 118 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 118 A C 2.239 179.772 177.584 -0.085 0.000 1.181 118 A CA 2.056 54.033 52.037 -0.100 0.000 0.627 118 A CB -1.005 17.931 19.000 -0.107 0.000 0.818 118 A HN 0.291 nan 8.150 nan 0.000 0.445 119 V N -0.512 119.361 119.914 -0.068 0.000 2.307 119 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 119 V C 2.551 178.653 176.094 0.014 0.000 1.045 119 V CA 1.811 64.096 62.300 -0.026 0.000 1.024 119 V CB -0.877 30.943 31.823 -0.006 0.000 0.651 119 V HN 0.357 nan 8.190 nan 0.000 0.449 120 V N 0.222 120.170 119.914 0.056 0.000 2.287 120 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 120 V C 2.611 178.745 176.094 0.067 0.000 1.053 120 V CA 2.590 64.954 62.300 0.107 0.000 1.027 120 V CB -0.816 31.111 31.823 0.174 0.000 0.646 120 V HN 0.508 nan 8.190 nan 0.000 0.447 121 R N 0.204 120.684 120.500 -0.034 0.000 2.096 121 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 121 R C 2.204 178.288 176.300 -0.360 0.000 1.139 121 R CA 2.165 58.129 56.100 -0.225 0.000 0.952 121 R CB -0.290 29.808 30.300 -0.335 0.000 0.854 121 R HN 0.563 nan 8.270 nan 0.000 0.436 122 N N 0.620 119.193 118.700 -0.212 0.000 2.171 122 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 122 N C 1.187 176.681 175.510 -0.027 0.000 1.021 122 N CA 1.273 54.239 53.050 -0.141 0.000 0.854 122 N CB -0.325 38.114 38.487 -0.079 0.000 0.994 122 N HN 0.275 nan 8.380 nan 0.000 0.426 123 D N 0.323 120.733 120.400 0.017 0.000 2.144 123 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 123 D C 1.688 178.044 176.300 0.095 0.000 0.978 123 D CA 0.396 54.423 54.000 0.044 0.000 0.833 123 D CB -0.368 40.471 40.800 0.066 0.000 0.961 123 D HN 0.172 nan 8.370 nan 0.000 0.470 124 F N 1.012 120.982 119.950 0.033 0.000 2.134 124 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 124 F C 1.995 177.928 175.800 0.222 0.000 1.097 124 F CA 1.147 59.216 58.000 0.115 0.000 1.264 124 F CB -0.515 38.554 39.000 0.114 0.000 1.001 124 F HN -0.109 nan 8.300 nan 0.000 0.479 125 Y N 0.748 120.866 120.300 -0.304 0.000 2.128 125 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 125 Y C 2.547 178.258 175.900 -0.315 0.000 1.154 125 Y CA 1.498 59.371 58.100 -0.377 0.000 1.149 125 Y CB -1.515 36.853 38.460 -0.154 0.000 0.976 125 Y HN 0.213 nan 8.280 nan 0.000 0.505 126 D N -0.271 120.103 120.400 -0.043 0.000 2.097 126 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 126 D C 2.199 178.379 176.300 -0.200 0.000 0.989 126 D CA 0.865 54.805 54.000 -0.100 0.000 0.827 126 D CB -0.337 40.420 40.800 -0.071 0.000 0.966 126 D HN 0.170 nan 8.370 nan 0.000 0.456 127 L N 0.836 121.914 121.223 -0.242 0.000 2.046 127 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 127 L C 2.350 178.964 176.870 -0.426 0.000 1.077 127 L CA 1.742 56.336 54.840 -0.410 0.000 0.747 127 L CB -0.697 41.160 42.059 -0.336 0.000 0.896 127 L HN -0.005 nan 8.230 nan 0.000 0.432 128 R N -0.768 119.511 120.500 -0.368 0.000 2.096 128 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 128 R C 2.045 178.254 176.300 -0.152 0.000 1.127 128 R CA 1.468 57.417 56.100 -0.251 0.000 0.968 128 R CB -0.263 29.682 30.300 -0.592 0.000 0.861 128 R HN 0.457 nan 8.270 nan 0.000 0.440 129 N N 0.949 119.531 118.700 -0.197 0.000 2.069 129 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 129 N C 1.533 176.990 175.510 -0.088 0.000 1.031 129 N CA 1.479 54.452 53.050 -0.127 0.000 0.852 129 N CB -0.200 38.214 38.487 -0.121 0.000 1.018 129 N HN 0.120 nan 8.380 nan 0.000 0.423 130 K N 0.296 120.610 120.400 -0.144 0.000 2.026 130 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 130 K C 1.906 178.487 176.600 -0.031 0.000 1.048 130 K CA 0.762 56.964 56.287 -0.142 0.000 0.929 130 K CB -0.559 31.770 32.500 -0.284 0.000 0.713 130 K HN 0.072 nan 8.250 nan 0.000 0.439 131 F N 1.558 121.442 119.950 -0.110 0.000 2.171 131 F HA -0.153 4.374 4.527 0.000 0.000 0.300 131 F C 2.167 177.943 175.800 -0.039 0.000 1.090 131 F CA 1.230 59.183 58.000 -0.079 0.000 1.293 131 F CB -0.691 38.279 39.000 -0.051 0.000 1.013 131 F HN 0.174 nan 8.300 nan 0.000 0.486 132 Q N -0.907 118.987 119.800 0.156 0.000 2.119 132 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 132 Q C 2.116 178.146 176.000 0.050 0.000 0.972 132 Q CA 1.922 57.768 55.803 0.072 0.000 0.847 132 Q CB -0.354 28.397 28.738 0.021 0.000 0.903 132 Q HN 0.310 nan 8.270 nan 0.000 0.433 133 T N 1.220 115.797 114.554 0.038 0.000 2.684 133 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 133 T C 1.692 176.423 174.700 0.051 0.000 1.036 133 T CA 1.392 63.509 62.100 0.029 0.000 1.148 133 T CB -0.198 68.675 68.868 0.009 0.000 0.863 133 T HN 0.314 nan 8.240 nan 0.000 0.436 134 M N 0.625 120.275 119.600 0.083 0.000 2.065 134 M HA -0.072 4.408 4.480 -0.000 0.000 0.259 134 M C 2.039 178.395 176.300 0.093 0.000 1.069 134 M CA 1.738 57.104 55.300 0.110 0.000 1.110 134 M CB -0.320 32.390 32.600 0.183 0.000 1.328 134 M HN 0.216 nan 8.290 nan 0.000 0.405 135 L N -0.079 121.194 121.223 0.084 0.000 2.046 135 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 135 L C 2.639 179.533 176.870 0.040 0.000 1.077 135 L CA 1.553 56.425 54.840 0.053 0.000 0.747 135 L CB -0.975 41.103 42.059 0.032 0.000 0.896 135 L HN 0.421 nan 8.230 nan 0.000 0.432 136 Q N 0.938 120.759 119.800 0.036 0.000 2.061 136 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 136 Q C 2.153 178.170 176.000 0.029 0.000 0.984 136 Q CA 1.908 57.727 55.803 0.026 0.000 0.846 136 Q CB -0.461 28.289 28.738 0.019 0.000 0.902 136 Q HN 0.448 nan 8.270 nan 0.000 0.421 137 L N 0.140 121.384 121.223 0.036 0.000 2.042 137 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 137 L C 2.476 179.370 176.870 0.039 0.000 1.076 137 L CA 1.865 56.727 54.840 0.037 0.000 0.749 137 L CB -0.519 41.567 42.059 0.044 0.000 0.893 137 L HN 0.348 nan 8.230 nan 0.000 0.432 138 E N -0.544 119.684 120.200 0.047 0.000 2.077 138 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 138 E C 2.194 178.814 176.600 0.033 0.000 0.989 138 E CA 1.024 57.451 56.400 0.045 0.000 0.800 138 E CB -0.096 29.637 29.700 0.054 0.000 0.746 138 E HN 0.462 nan 8.360 nan 0.000 0.452 139 Q N 0.853 120.670 119.800 0.029 0.000 2.002 139 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 139 Q C 2.217 178.229 176.000 0.019 0.000 0.988 139 Q CA 1.691 57.507 55.803 0.022 0.000 0.843 139 Q CB 0.004 28.754 28.738 0.019 0.000 0.908 139 Q HN 0.353 nan 8.270 nan 0.000 0.420 140 Q N 0.001 119.813 119.800 0.019 0.000 2.112 140 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 140 Q C 2.069 178.080 176.000 0.018 0.000 0.987 140 Q CA 1.514 57.328 55.803 0.017 0.000 0.858 140 Q CB -0.211 28.537 28.738 0.017 0.000 0.905 140 Q HN 0.463 nan 8.270 nan 0.000 0.420 141 I N 0.605 121.188 120.570 0.022 0.000 2.700 141 I HA -0.215 3.955 4.170 -0.000 0.000 0.261 141 I C 1.020 177.148 176.117 0.019 0.000 1.219 141 I CA 0.714 62.027 61.300 0.022 0.000 1.463 141 I CB -0.079 37.937 38.000 0.027 0.000 1.092 141 I HN 0.264 nan 8.210 nan 0.000 0.452 142 Q N 0.000 119.811 119.800 0.018 0.000 2.315 142 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 142 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 142 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481