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 1wdn_1_A DATA FIRST_RESID 4 DATA SEQUENCE KLVVATDTAF VPFEFKQGDL YVGFDVDLWA AIAKELKLDY ELKPMDFSGI DATA SEQUENCE IPALQTKNVD LALAGITITD ERKKAIDFSD GYYKSGLLVM VKANNNDVKS DATA SEQUENCE VKDLDGKVVA VKSGTGSVDY AKANIKTKDL RQFPNIDNAY MELGTNRADA DATA SEQUENCE VLHDTPNILY FIKTAGNGQF KAVGDSLEAQ QYGIAFPKGS DELRDKVNGA DATA SEQUENCE LKTLRENGTY NEIYKKWFGT EPK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.652 176.600 0.087 0.000 0.988 4 K CA 0.000 56.326 56.287 0.066 0.000 0.838 4 K CB 0.000 32.526 32.500 0.044 0.000 1.064 5 L N 2.978 124.287 121.223 0.145 0.000 2.462 5 L HA 0.182 4.518 4.340 -0.006 0.000 0.272 5 L C 0.180 177.125 176.870 0.125 0.000 1.166 5 L CA -0.255 54.670 54.840 0.142 0.000 0.880 5 L CB 1.055 43.244 42.059 0.216 0.000 1.142 5 L HN -0.183 nan 8.230 nan 0.000 0.473 6 V N 4.814 124.753 119.914 0.043 0.000 2.370 6 V HA 0.241 4.357 4.120 -0.006 0.000 0.279 6 V C 0.114 176.162 176.094 -0.076 0.000 1.029 6 V CA -0.601 61.701 62.300 0.003 0.000 0.870 6 V CB 1.717 33.526 31.823 -0.024 0.000 0.984 6 V HN 0.526 nan 8.190 nan 0.000 0.451 7 V N 4.967 124.814 119.914 -0.111 0.000 2.334 7 V HA 0.857 4.974 4.120 -0.006 0.000 0.281 7 V C 0.513 176.461 176.094 -0.244 0.000 1.016 7 V CA -0.446 61.686 62.300 -0.280 0.000 0.832 7 V CB 1.076 32.547 31.823 -0.586 0.000 0.999 7 V HN 1.075 nan 8.190 nan 0.000 0.439 8 A N 5.511 128.185 122.820 -0.243 0.000 2.488 8 A HA 0.646 4.962 4.320 -0.006 0.000 0.249 8 A C 0.719 178.175 177.584 -0.213 0.000 1.083 8 A CA 0.627 52.538 52.037 -0.212 0.000 0.768 8 A CB -0.035 18.838 19.000 -0.211 0.000 1.017 8 A HN 1.529 nan 8.150 nan 0.000 0.496 9 T N -0.437 114.012 114.554 -0.175 0.000 2.858 9 T HA 0.504 4.850 4.350 -0.006 0.000 0.285 9 T C -0.602 174.070 174.700 -0.046 0.000 1.052 9 T CA -0.803 61.231 62.100 -0.110 0.000 1.009 9 T CB 1.322 70.124 68.868 -0.111 0.000 1.241 9 T HN 0.548 nan 8.240 nan 0.000 0.542 10 D N 0.321 120.770 120.400 0.081 0.000 2.304 10 D HA 0.199 4.835 4.640 -0.006 0.000 0.250 10 D C 1.118 177.541 176.300 0.205 0.000 1.107 10 D CA -0.039 54.059 54.000 0.164 0.000 0.885 10 D CB 1.699 42.665 40.800 0.276 0.000 1.192 10 D HN 0.618 nan 8.370 nan 0.000 0.436 11 T N 2.222 116.880 114.554 0.173 0.000 2.649 11 T HA -0.113 4.234 4.350 -0.006 0.000 0.268 11 T C 0.643 175.551 174.700 0.347 0.000 1.036 11 T CA 1.503 63.748 62.100 0.241 0.000 1.157 11 T CB 0.022 68.981 68.868 0.152 0.000 0.861 11 T HN 0.599 nan 8.240 nan 0.000 0.445 12 A N 0.055 123.045 122.820 0.284 0.000 2.541 12 A HA 0.566 4.882 4.320 -0.006 0.000 0.285 12 A C -1.434 176.335 177.584 0.308 0.000 1.058 12 A CA -0.624 51.571 52.037 0.262 0.000 0.886 12 A CB 0.592 19.685 19.000 0.156 0.000 1.411 12 A HN 0.221 nan 8.150 nan 0.000 0.403 13 F N 4.141 124.181 119.950 0.151 0.000 2.872 13 F HA 0.419 4.942 4.527 -0.007 0.000 0.365 13 F C 0.034 175.921 175.800 0.145 0.000 1.296 13 F CA -0.986 57.093 58.000 0.133 0.000 1.199 13 F CB 1.116 40.189 39.000 0.122 0.000 1.687 13 F HN 0.708 nan 8.300 nan 0.000 0.604 14 V N 3.402 123.159 119.914 -0.262 0.000 2.788 14 V HA 0.320 4.436 4.120 -0.006 0.000 0.307 14 V C -2.120 173.588 176.094 -0.643 0.000 1.069 14 V CA -0.781 61.187 62.300 -0.553 0.000 1.173 14 V CB 0.583 32.022 31.823 -0.640 0.000 0.925 14 V HN 0.547 nan 8.190 nan 0.000 0.492 15 P HA 0.333 nan 4.420 nan 0.000 0.257 15 P C 0.307 177.052 177.300 -0.924 0.000 1.737 15 P CA -0.125 62.419 63.100 -0.926 0.000 1.130 15 P CB 0.017 31.039 31.700 -1.131 0.000 1.572 16 F N 1.162 120.839 119.950 -0.455 0.000 2.262 16 F HA 0.107 4.632 4.527 -0.004 0.000 0.292 16 F C 1.346 177.064 175.800 -0.138 0.000 1.081 16 F CA 0.836 58.692 58.000 -0.240 0.000 1.355 16 F CB 0.169 39.144 39.000 -0.042 0.000 1.069 16 F HN -0.023 nan 8.300 nan 0.000 0.506 17 E N 0.522 120.824 120.200 0.170 0.000 2.343 17 E HA 0.385 4.731 4.350 -0.006 0.000 0.286 17 E C -1.413 175.390 176.600 0.338 0.000 0.915 17 E CA -0.701 55.818 56.400 0.197 0.000 0.784 17 E CB 1.231 31.118 29.700 0.312 0.000 1.251 17 E HN 0.108 nan 8.360 nan 0.000 0.407 18 F N -0.706 119.171 119.950 -0.122 0.000 2.713 18 F HA 0.620 5.142 4.527 -0.007 0.000 0.311 18 F C -1.050 174.317 175.800 -0.721 0.000 1.141 18 F CA -1.445 56.367 58.000 -0.314 0.000 0.939 18 F CB 1.308 40.193 39.000 -0.191 0.000 1.325 18 F HN 0.276 nan 8.300 nan 0.000 0.453 19 K N 1.673 121.714 120.400 -0.599 0.000 2.310 19 K HA 0.246 4.563 4.320 -0.006 0.000 0.290 19 K C -0.817 175.694 176.600 -0.149 0.000 1.077 19 K CA -0.123 55.813 56.287 -0.585 0.000 0.922 19 K CB 0.720 32.998 32.500 -0.370 0.000 1.057 19 K HN 0.788 nan 8.250 nan 0.000 0.479 20 Q N 4.192 123.865 119.800 -0.212 0.000 2.509 20 Q HA 0.237 4.573 4.340 -0.006 0.000 0.230 20 Q C 0.404 176.386 176.000 -0.029 0.000 1.089 20 Q CA 0.398 56.179 55.803 -0.036 0.000 0.901 20 Q CB 0.659 29.358 28.738 -0.065 0.000 1.208 20 Q HN 1.008 nan 8.270 nan 0.000 0.529 21 G N 3.828 112.631 108.800 0.004 0.000 4.026 21 G HA2 -0.436 3.520 3.960 -0.006 0.000 0.309 21 G HA3 -0.436 3.520 3.960 -0.006 0.000 0.309 21 G C 0.544 175.446 174.900 0.003 0.000 1.411 21 G CA 0.630 45.735 45.100 0.009 0.000 1.037 21 G HN 0.640 nan 8.290 nan 0.000 0.687 22 D N 0.078 120.479 120.400 0.002 0.000 2.840 22 D HA 0.284 4.920 4.640 -0.006 0.000 0.277 22 D C 1.504 177.826 176.300 0.036 0.000 1.066 22 D CA 1.106 55.118 54.000 0.020 0.000 0.979 22 D CB -0.120 40.693 40.800 0.021 0.000 1.157 22 D HN 0.682 nan 8.370 nan 0.000 0.466 23 L N -1.010 120.227 121.223 0.024 0.000 2.488 23 L HA 0.458 4.794 4.340 -0.006 0.000 0.249 23 L C -0.378 176.515 176.870 0.038 0.000 1.151 23 L CA -1.182 53.700 54.840 0.071 0.000 0.806 23 L CB -0.895 41.195 42.059 0.051 0.000 1.261 23 L HN -0.101 nan 8.230 nan 0.000 0.484 24 Y N -0.710 119.562 120.300 -0.047 0.000 2.320 24 Y HA 0.685 5.231 4.550 -0.007 0.000 0.324 24 Y C 0.101 175.902 175.900 -0.164 0.000 1.190 24 Y CA -0.369 57.673 58.100 -0.097 0.000 1.215 24 Y CB 1.840 40.271 38.460 -0.048 0.000 1.221 24 Y HN 0.364 nan 8.280 nan 0.000 0.486 25 V N 1.603 121.313 119.914 -0.340 0.000 2.925 25 V HA 0.917 5.033 4.120 -0.006 0.000 0.311 25 V C -0.145 175.540 176.094 -0.682 0.000 1.104 25 V CA -0.081 61.963 62.300 -0.427 0.000 0.954 25 V CB 1.996 33.503 31.823 -0.527 0.000 1.022 25 V HN 0.975 nan 8.190 nan 0.000 0.427 26 G N 1.836 110.251 108.800 -0.641 0.000 2.368 26 G HA2 0.094 4.050 3.960 -0.006 0.000 0.302 26 G HA3 0.094 4.050 3.960 -0.006 0.000 0.302 26 G C -0.371 173.748 174.900 -1.301 0.000 1.329 26 G CA 0.002 44.293 45.100 -1.348 0.000 0.935 26 G HN 0.722 nan 8.290 nan 0.000 0.590 27 F N 0.524 119.427 119.950 -1.746 0.000 2.095 27 F HA -0.015 4.509 4.527 -0.006 0.000 0.298 27 F C 2.284 177.918 175.800 -0.275 0.000 1.104 27 F CA 2.739 60.116 58.000 -1.037 0.000 1.232 27 F CB 0.092 38.502 39.000 -0.984 0.000 0.987 27 F HN 0.419 nan 8.300 nan 0.000 0.475 28 D N -0.066 120.356 120.400 0.037 0.000 2.097 28 D HA -0.164 4.473 4.640 -0.006 0.000 0.195 28 D C 2.547 178.837 176.300 -0.018 0.000 0.989 28 D CA 1.683 55.745 54.000 0.104 0.000 0.827 28 D CB -0.659 40.291 40.800 0.250 0.000 0.966 28 D HN 0.206 nan 8.370 nan 0.000 0.456 29 V N 1.544 121.437 119.914 -0.035 0.000 2.252 29 V HA -0.261 3.856 4.120 -0.006 0.000 0.249 29 V C 1.950 178.061 176.094 0.029 0.000 1.056 29 V CA 1.978 64.298 62.300 0.034 0.000 1.022 29 V CB -0.484 31.348 31.823 0.014 0.000 0.641 29 V HN 0.089 nan 8.190 nan 0.000 0.445 30 D N -0.256 120.114 120.400 -0.049 0.000 2.092 30 D HA -0.160 4.477 4.640 -0.006 0.000 0.193 30 D C 1.954 178.182 176.300 -0.120 0.000 0.994 30 D CA 1.291 55.269 54.000 -0.037 0.000 0.828 30 D CB -0.479 40.344 40.800 0.040 0.000 0.963 30 D HN 0.334 nan 8.370 nan 0.000 0.450 31 L N 0.252 121.323 121.223 -0.255 0.000 2.042 31 L HA -0.131 4.205 4.340 -0.006 0.000 0.210 31 L C 2.077 178.876 176.870 -0.119 0.000 1.076 31 L CA 1.647 56.338 54.840 -0.249 0.000 0.749 31 L CB -0.524 41.299 42.059 -0.393 0.000 0.893 31 L HN 0.270 nan 8.230 nan 0.000 0.432 32 W N 0.064 121.232 121.300 -0.222 0.000 2.409 32 W HA -0.163 4.492 4.660 -0.008 0.000 0.299 32 W C 2.215 178.604 176.519 -0.216 0.000 1.203 32 W CA 1.482 58.688 57.345 -0.232 0.000 1.298 32 W CB -0.178 29.110 29.460 -0.286 0.000 1.127 32 W HN 0.344 nan 8.180 nan 0.000 0.528 33 A N 1.249 123.926 122.820 -0.240 0.000 1.948 33 A HA -0.176 4.141 4.320 -0.006 0.000 0.220 33 A C 2.134 179.574 177.584 -0.239 0.000 1.177 33 A CA 2.822 54.754 52.037 -0.175 0.000 0.636 33 A CB -1.260 17.762 19.000 0.037 0.000 0.815 33 A HN 0.346 nan 8.150 nan 0.000 0.449 34 A N -0.187 122.505 122.820 -0.212 0.000 1.873 34 A HA -0.025 4.291 4.320 -0.006 0.000 0.215 34 A C 2.126 179.563 177.584 -0.246 0.000 1.186 34 A CA 1.442 53.379 52.037 -0.168 0.000 0.616 34 A CB -0.583 18.358 19.000 -0.099 0.000 0.823 34 A HN 0.485 nan 8.150 nan 0.000 0.442 35 I N -0.046 120.301 120.570 -0.372 0.000 2.142 35 I HA -0.294 3.873 4.170 -0.006 0.000 0.240 35 I C 3.009 178.781 176.117 -0.576 0.000 1.078 35 I CA 1.165 62.206 61.300 -0.432 0.000 1.343 35 I CB -0.434 37.257 38.000 -0.515 0.000 1.046 35 I HN 0.343 nan 8.210 nan 0.000 0.405 36 A N 0.756 122.988 122.820 -0.980 0.000 1.917 36 A HA -0.306 4.010 4.320 -0.006 0.000 0.219 36 A C 2.428 179.843 177.584 -0.281 0.000 1.182 36 A CA 2.187 53.792 52.037 -0.719 0.000 0.633 36 A CB -0.671 17.826 19.000 -0.837 0.000 0.819 36 A HN 0.389 nan 8.150 nan 0.000 0.448 37 K N -0.425 119.840 120.400 -0.224 0.000 2.009 37 K HA -0.248 4.068 4.320 -0.006 0.000 0.210 37 K C 2.026 178.568 176.600 -0.096 0.000 1.049 37 K CA 2.006 58.228 56.287 -0.108 0.000 0.929 37 K CB -0.245 32.205 32.500 -0.083 0.000 0.714 37 K HN 0.362 nan 8.250 nan 0.000 0.440 38 E N 1.052 121.180 120.200 -0.119 0.000 2.097 38 E HA -0.158 4.188 4.350 -0.006 0.000 0.196 38 E C 1.968 178.528 176.600 -0.066 0.000 1.000 38 E CA 1.545 57.898 56.400 -0.079 0.000 0.804 38 E CB -0.226 29.427 29.700 -0.078 0.000 0.740 38 E HN 0.436 nan 8.360 nan 0.000 0.454 39 L N -0.388 120.779 121.223 -0.094 0.000 2.446 39 L HA 0.151 4.487 4.340 -0.006 0.000 0.219 39 L C 0.363 177.215 176.870 -0.030 0.000 1.116 39 L CA 0.297 55.103 54.840 -0.056 0.000 0.844 39 L CB -0.125 41.895 42.059 -0.064 0.000 0.970 39 L HN 0.063 nan 8.230 nan 0.000 0.457 40 K N 1.178 121.556 120.400 -0.037 0.000 3.239 40 K HA -0.131 4.185 4.320 -0.006 0.000 0.270 40 K C -0.760 175.855 176.600 0.025 0.000 1.083 40 K CA 0.242 56.527 56.287 -0.004 0.000 0.782 40 K CB -1.809 30.693 32.500 0.003 0.000 1.290 40 K HN 0.244 nan 8.250 nan 0.000 0.474 41 L N 0.280 121.523 121.223 0.033 0.000 2.322 41 L HA 0.428 4.764 4.340 -0.006 0.000 0.279 41 L C 0.533 177.521 176.870 0.197 0.000 1.036 41 L CA -0.832 54.077 54.840 0.114 0.000 0.807 41 L CB 1.134 43.276 42.059 0.138 0.000 1.226 41 L HN 0.076 nan 8.230 nan 0.000 0.433 42 D N 1.210 121.730 120.400 0.201 0.000 2.198 42 D HA 0.526 5.162 4.640 -0.006 0.000 0.247 42 D C -1.363 175.116 176.300 0.298 0.000 1.010 42 D CA 0.109 54.229 54.000 0.200 0.000 0.880 42 D CB 2.241 43.087 40.800 0.078 0.000 1.209 42 D HN 0.399 nan 8.370 nan 0.000 0.451 43 Y N -1.067 119.300 120.300 0.111 0.000 2.677 43 Y HA 0.486 5.034 4.550 -0.005 0.000 0.334 43 Y C -1.780 174.172 175.900 0.087 0.000 1.196 43 Y CA -1.203 56.976 58.100 0.130 0.000 1.059 43 Y CB 0.623 39.244 38.460 0.269 0.000 1.315 43 Y HN 0.226 nan 8.280 nan 0.000 0.455 44 E N 2.236 122.464 120.200 0.045 0.000 2.293 44 E HA 0.640 4.986 4.350 -0.006 0.000 0.270 44 E C -1.629 175.055 176.600 0.140 0.000 0.879 44 E CA -0.944 55.441 56.400 -0.024 0.000 0.756 44 E CB 2.534 32.203 29.700 -0.051 0.000 1.208 44 E HN 0.751 nan 8.360 nan 0.000 0.428 45 L N 1.510 122.806 121.223 0.122 0.000 2.439 45 L HA 0.494 4.830 4.340 -0.006 0.000 0.261 45 L C -0.102 176.721 176.870 -0.077 0.000 1.153 45 L CA -0.893 53.968 54.840 0.034 0.000 0.808 45 L CB 0.721 42.795 42.059 0.025 0.000 1.126 45 L HN 0.618 nan 8.230 nan 0.000 0.460 46 K N 2.486 122.801 120.400 -0.141 0.000 2.803 46 K HA 0.385 4.701 4.320 -0.006 0.000 0.229 46 K C -2.697 173.781 176.600 -0.204 0.000 1.084 46 K CA -1.509 54.684 56.287 -0.155 0.000 1.063 46 K CB 1.225 33.659 32.500 -0.111 0.000 1.254 46 K HN 0.027 nan 8.250 nan 0.000 0.551 47 P HA 0.292 nan 4.420 nan 0.000 0.272 47 P C -0.767 176.451 177.300 -0.137 0.000 1.223 47 P CA -0.218 62.706 63.100 -0.294 0.000 0.784 47 P CB 0.682 32.044 31.700 -0.563 0.000 0.923 48 M N -1.105 118.447 119.600 -0.080 0.000 2.694 48 M HA 0.445 4.921 4.480 -0.006 0.000 0.276 48 M C -1.838 174.456 176.300 -0.010 0.000 1.167 48 M CA -0.930 54.341 55.300 -0.049 0.000 0.849 48 M CB 1.656 34.206 32.600 -0.082 0.000 1.705 48 M HN -0.114 nan 8.290 nan 0.000 0.504 49 D N 2.451 122.854 120.400 0.004 0.000 2.450 49 D HA 0.131 4.768 4.640 -0.006 0.000 0.247 49 D C 0.581 176.899 176.300 0.030 0.000 1.162 49 D CA 0.239 54.263 54.000 0.040 0.000 0.879 49 D CB 0.518 41.337 40.800 0.032 0.000 1.163 49 D HN 0.617 nan 8.370 nan 0.000 0.472 50 F N 2.536 122.451 119.950 -0.060 0.000 2.101 50 F HA -0.375 4.147 4.527 -0.008 0.000 0.298 50 F C 2.279 178.032 175.800 -0.077 0.000 1.076 50 F CA 1.892 59.840 58.000 -0.086 0.000 1.248 50 F CB -0.126 38.805 39.000 -0.115 0.000 0.999 50 F HN 0.282 nan 8.300 nan 0.000 0.488 51 S N -0.356 115.369 115.700 0.041 0.000 2.420 51 S HA -0.175 4.291 4.470 -0.006 0.000 0.237 51 S C 2.063 176.584 174.600 -0.132 0.000 1.023 51 S CA 1.179 59.366 58.200 -0.022 0.000 0.991 51 S CB -0.938 62.275 63.200 0.021 0.000 0.792 51 S HN 0.642 nan 8.310 nan 0.000 0.488 52 G N 0.020 108.732 108.800 -0.146 0.000 2.939 52 G HA2 0.137 4.093 3.960 -0.006 0.000 0.210 52 G HA3 0.137 4.093 3.960 -0.006 0.000 0.210 52 G C 1.176 175.953 174.900 -0.205 0.000 1.160 52 G CA -0.163 44.850 45.100 -0.144 0.000 0.770 52 G HN 0.453 nan 8.290 nan 0.000 0.543 53 I N 0.763 121.138 120.570 -0.324 0.000 2.163 53 I HA -0.106 4.061 4.170 -0.006 0.000 0.240 53 I C 2.478 178.408 176.117 -0.313 0.000 1.081 53 I CA 0.586 61.673 61.300 -0.354 0.000 1.353 53 I CB -0.045 37.651 38.000 -0.507 0.000 1.054 53 I HN 0.038 nan 8.210 nan 0.000 0.407 54 I N 0.889 121.254 120.570 -0.341 0.000 2.142 54 I HA -0.173 3.993 4.170 -0.006 0.000 0.240 54 I C -0.084 175.932 176.117 -0.168 0.000 1.078 54 I CA 2.087 63.244 61.300 -0.238 0.000 1.343 54 I CB -2.677 35.210 38.000 -0.189 0.000 1.046 54 I HN 0.103 nan 8.210 nan 0.000 0.405 55 P HA -0.187 nan 4.420 nan 0.000 0.216 55 P C 1.717 178.953 177.300 -0.108 0.000 1.157 55 P CA 2.325 65.360 63.100 -0.107 0.000 0.880 55 P CB -0.077 31.566 31.700 -0.095 0.000 0.791 56 A N -0.878 121.865 122.820 -0.129 0.000 1.917 56 A HA -0.207 4.109 4.320 -0.006 0.000 0.219 56 A C 2.263 179.777 177.584 -0.117 0.000 1.182 56 A CA 1.712 53.676 52.037 -0.120 0.000 0.633 56 A CB -1.704 17.212 19.000 -0.139 0.000 0.819 56 A HN 0.128 nan 8.150 nan 0.000 0.448 57 L N -1.069 120.068 121.223 -0.142 0.000 2.056 57 L HA -0.238 4.098 4.340 -0.006 0.000 0.207 57 L C 2.947 179.762 176.870 -0.093 0.000 1.078 57 L CA 1.545 56.306 54.840 -0.131 0.000 0.749 57 L CB -0.584 41.371 42.059 -0.172 0.000 0.901 57 L HN 0.483 nan 8.230 nan 0.000 0.433 58 Q N -0.464 119.281 119.800 -0.091 0.000 2.050 58 Q HA -0.203 4.134 4.340 -0.006 0.000 0.202 58 Q C 2.126 178.094 176.000 -0.053 0.000 0.980 58 Q CA 2.159 57.923 55.803 -0.066 0.000 0.840 58 Q CB -0.275 28.424 28.738 -0.064 0.000 0.898 58 Q HN 0.624 nan 8.270 nan 0.000 0.424 59 T N -1.969 112.551 114.554 -0.057 0.000 3.160 59 T HA 0.031 4.378 4.350 -0.006 0.000 0.257 59 T C 0.265 174.939 174.700 -0.043 0.000 1.147 59 T CA 0.392 62.464 62.100 -0.047 0.000 1.064 59 T CB -0.101 68.738 68.868 -0.049 0.000 0.949 59 T HN 0.251 nan 8.240 nan 0.000 0.526 60 K N 0.422 120.793 120.400 -0.049 0.000 3.016 60 K HA -0.226 4.090 4.320 -0.006 0.000 0.262 60 K C 0.512 177.087 176.600 -0.042 0.000 1.043 60 K CA 0.942 57.204 56.287 -0.041 0.000 0.761 60 K CB -2.677 29.808 32.500 -0.026 0.000 1.230 60 K HN 0.487 nan 8.250 nan 0.000 0.485 61 N N -0.295 118.373 118.700 -0.053 0.000 2.457 61 N HA 0.039 4.775 4.740 -0.006 0.000 0.180 61 N C -0.063 175.410 175.510 -0.061 0.000 1.050 61 N CA 0.767 53.785 53.050 -0.053 0.000 0.906 61 N CB 0.560 39.013 38.487 -0.058 0.000 0.968 61 N HN 0.201 nan 8.380 nan 0.000 0.445 62 V N -0.489 119.379 119.914 -0.077 0.000 2.925 62 V HA 0.186 4.302 4.120 -0.006 0.000 0.311 62 V C -0.645 175.397 176.094 -0.088 0.000 1.104 62 V CA -0.689 61.556 62.300 -0.092 0.000 0.954 62 V CB 2.067 33.812 31.823 -0.131 0.000 1.022 62 V HN -0.007 nan 8.190 nan 0.000 0.427 63 D N 3.395 123.747 120.400 -0.081 0.000 2.213 63 D HA 0.154 4.790 4.640 -0.006 0.000 0.205 63 D C 0.283 176.538 176.300 -0.075 0.000 0.961 63 D CA 1.600 55.576 54.000 -0.039 0.000 0.853 63 D CB 0.571 41.375 40.800 0.007 0.000 0.967 63 D HN 0.559 nan 8.370 nan 0.000 0.496 64 L N -3.716 117.369 121.223 -0.229 0.000 3.042 64 L HA 0.783 5.119 4.340 -0.006 0.000 0.282 64 L C -1.954 174.623 176.870 -0.488 0.000 1.032 64 L CA -1.222 53.348 54.840 -0.450 0.000 1.001 64 L CB 1.955 43.619 42.059 -0.658 0.000 1.587 64 L HN -0.238 nan 8.230 nan 0.000 0.368 65 A N 0.658 123.122 122.820 -0.594 0.000 2.577 65 A HA 0.832 5.149 4.320 -0.006 0.000 0.297 65 A C -2.044 175.320 177.584 -0.367 0.000 1.060 65 A CA -0.337 51.438 52.037 -0.436 0.000 0.697 65 A CB 1.525 20.319 19.000 -0.344 0.000 1.281 65 A HN 0.652 nan 8.150 nan 0.000 0.402 66 L N 0.935 122.003 121.223 -0.258 0.000 2.409 66 L HA 0.827 5.163 4.340 -0.006 0.000 0.272 66 L C 0.410 177.281 176.870 0.001 0.000 0.980 66 L CA 0.406 55.202 54.840 -0.072 0.000 0.826 66 L CB 2.263 44.282 42.059 -0.066 0.000 1.268 66 L HN 1.315 nan 8.230 nan 0.000 0.407 67 A N 2.098 124.955 122.820 0.061 0.000 2.869 67 A HA 0.553 4.869 4.320 -0.006 0.000 0.197 67 A C 0.744 178.265 177.584 -0.105 0.000 0.953 67 A CA 0.050 52.139 52.037 0.086 0.000 1.218 67 A CB -0.184 18.894 19.000 0.130 0.000 1.249 67 A HN 1.129 nan 8.150 nan 0.000 0.512 68 G N 0.495 109.163 108.800 -0.221 0.000 2.366 68 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.299 68 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.299 68 G C -0.011 174.256 174.900 -1.055 0.000 1.020 68 G CA 0.660 45.118 45.100 -1.070 0.000 1.026 68 G HN 0.840 nan 8.290 nan 0.000 0.512 69 I N 1.570 121.971 120.570 -0.282 0.000 2.322 69 I HA 0.144 4.310 4.170 -0.006 0.000 0.292 69 I C 1.158 177.348 176.117 0.122 0.000 1.060 69 I CA -0.374 60.961 61.300 0.059 0.000 1.309 69 I CB 0.716 38.886 38.000 0.283 0.000 1.415 69 I HN 0.083 nan 8.210 nan 0.000 0.492 70 T N 7.252 121.867 114.554 0.102 0.000 2.934 70 T HA 0.185 4.531 4.350 -0.006 0.000 0.306 70 T C 0.354 174.941 174.700 -0.189 0.000 1.042 70 T CA -0.000 62.133 62.100 0.055 0.000 1.145 70 T CB 0.142 69.038 68.868 0.047 0.000 0.982 70 T HN 0.273 nan 8.240 nan 0.000 0.544 71 I N 4.149 124.450 120.570 -0.447 0.000 2.396 71 I HA 0.257 4.423 4.170 -0.006 0.000 0.289 71 I C 1.029 176.977 176.117 -0.282 0.000 1.056 71 I CA -0.152 60.694 61.300 -0.757 0.000 1.365 71 I CB 0.352 37.938 38.000 -0.690 0.000 1.407 71 I HN 0.710 nan 8.210 nan 0.000 0.509 72 T N -0.237 114.234 114.554 -0.138 0.000 2.900 72 T HA 0.333 4.679 4.350 -0.006 0.000 0.295 72 T C 0.127 174.850 174.700 0.038 0.000 1.044 72 T CA -0.823 61.266 62.100 -0.020 0.000 0.995 72 T CB 1.966 70.854 68.868 0.033 0.000 1.072 72 T HN 0.414 nan 8.240 nan 0.000 0.473 73 D N 0.463 120.883 120.400 0.033 0.000 2.317 73 D HA 0.058 4.694 4.640 -0.006 0.000 0.211 73 D C 1.562 177.901 176.300 0.066 0.000 0.966 73 D CA 0.664 54.696 54.000 0.054 0.000 0.876 73 D CB 0.168 40.988 40.800 0.034 0.000 0.927 73 D HN 0.675 nan 8.370 nan 0.000 0.519 74 E N 0.249 120.485 120.200 0.061 0.000 2.031 74 E HA -0.098 4.248 4.350 -0.006 0.000 0.193 74 E C 1.954 178.605 176.600 0.084 0.000 0.994 74 E CA 0.920 57.356 56.400 0.061 0.000 0.800 74 E CB -0.027 29.705 29.700 0.054 0.000 0.752 74 E HN 0.164 nan 8.360 nan 0.000 0.447 75 R N 0.447 121.023 120.500 0.127 0.000 2.115 75 R HA 0.024 4.360 4.340 -0.006 0.000 0.230 75 R C 2.040 178.448 176.300 0.180 0.000 1.111 75 R CA 0.884 57.086 56.100 0.170 0.000 0.976 75 R CB -0.045 30.434 30.300 0.297 0.000 0.870 75 R HN 0.035 nan 8.270 nan 0.000 0.445 76 K N 0.661 121.185 120.400 0.206 0.000 2.286 76 K HA -0.172 4.144 4.320 -0.006 0.000 0.203 76 K C 1.512 178.173 176.600 0.102 0.000 1.045 76 K CA 1.214 57.613 56.287 0.186 0.000 0.935 76 K CB 0.068 32.664 32.500 0.160 0.000 0.737 76 K HN 0.195 nan 8.250 nan 0.000 0.460 77 K N -0.547 119.898 120.400 0.075 0.000 2.288 77 K HA -0.055 4.261 4.320 -0.006 0.000 0.201 77 K C 1.771 178.389 176.600 0.029 0.000 1.048 77 K CA 1.044 57.358 56.287 0.045 0.000 0.956 77 K CB 0.201 32.723 32.500 0.037 0.000 0.746 77 K HN 0.093 nan 8.250 nan 0.000 0.461 78 A N 0.927 123.764 122.820 0.027 0.000 2.070 78 A HA 0.243 4.560 4.320 -0.006 0.000 0.202 78 A C 0.896 178.462 177.584 -0.030 0.000 1.277 78 A CA -0.016 52.020 52.037 -0.002 0.000 0.872 78 A CB 0.210 19.206 19.000 -0.006 0.000 0.933 78 A HN 0.289 nan 8.150 nan 0.000 0.475 79 I N -4.653 115.891 120.570 -0.042 0.000 3.279 79 I HA 0.636 4.802 4.170 -0.006 0.000 0.315 79 I C -1.948 174.111 176.117 -0.096 0.000 1.225 79 I CA -1.062 60.172 61.300 -0.111 0.000 0.947 79 I CB 1.525 39.376 38.000 -0.248 0.000 1.293 79 I HN -0.249 nan 8.210 nan 0.000 0.468 80 D N 1.004 121.348 120.400 -0.092 0.000 2.272 80 D HA 0.623 5.259 4.640 -0.006 0.000 0.247 80 D C -1.497 174.801 176.300 -0.005 0.000 0.990 80 D CA 0.177 54.197 54.000 0.033 0.000 0.931 80 D CB 1.941 42.794 40.800 0.089 0.000 1.195 80 D HN 0.343 nan 8.370 nan 0.000 0.477 81 F N 0.124 120.220 119.950 0.244 0.000 2.578 81 F HA 0.213 4.743 4.527 0.004 0.000 0.311 81 F C 0.871 176.851 175.800 0.301 0.000 1.094 81 F CA -0.783 57.378 58.000 0.269 0.000 0.923 81 F CB 1.588 40.685 39.000 0.162 0.000 1.230 81 F HN 0.164 nan 8.300 nan 0.000 0.450 82 S N 0.183 116.266 115.700 0.638 0.000 2.617 82 S HA 0.069 4.535 4.470 -0.006 0.000 0.255 82 S C 0.479 175.278 174.600 0.333 0.000 1.318 82 S CA -0.397 58.084 58.200 0.468 0.000 0.978 82 S CB 0.480 63.996 63.200 0.526 0.000 0.961 82 S HN 0.635 nan 8.310 nan 0.000 0.582 83 D N 0.558 121.109 120.400 0.250 0.000 2.325 83 D HA 0.282 4.918 4.640 -0.006 0.000 0.234 83 D C 0.715 177.106 176.300 0.151 0.000 1.122 83 D CA 1.006 55.103 54.000 0.161 0.000 0.850 83 D CB -0.629 40.240 40.800 0.116 0.000 0.921 83 D HN 1.023 nan 8.370 nan 0.000 0.513 84 G N 1.235 110.164 108.800 0.216 0.000 3.402 84 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.686 84 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.686 84 G C -0.036 174.998 174.900 0.223 0.000 0.983 84 G CA -0.125 45.069 45.100 0.156 0.000 0.821 84 G HN 0.289 nan 8.290 nan 0.000 0.500 85 Y N 0.843 121.302 120.300 0.264 0.000 2.471 85 Y HA 0.683 5.233 4.550 -0.001 0.000 0.249 85 Y C 0.156 176.405 175.900 0.582 0.000 1.116 85 Y CA -0.932 57.409 58.100 0.402 0.000 1.240 85 Y CB 0.437 39.224 38.460 0.544 0.000 1.251 85 Y HN 1.136 nan 8.280 nan 0.000 0.527 86 Y N 2.256 122.565 120.300 0.015 0.000 2.376 86 Y HA 0.406 4.953 4.550 -0.005 0.000 0.321 86 Y C -1.731 173.994 175.900 -0.291 0.000 1.189 86 Y CA -1.869 56.252 58.100 0.036 0.000 1.069 86 Y CB 1.303 39.875 38.460 0.187 0.000 1.292 86 Y HN -0.026 nan 8.280 nan 0.000 0.430 87 K N 4.622 124.582 120.400 -0.734 0.000 2.267 87 K HA 0.491 4.807 4.320 -0.006 0.000 0.282 87 K C -0.474 175.739 176.600 -0.645 0.000 1.078 87 K CA -0.370 55.570 56.287 -0.578 0.000 0.903 87 K CB 1.873 34.139 32.500 -0.390 0.000 1.111 87 K HN 0.568 nan 8.250 nan 0.000 0.475 88 S N 1.156 116.554 115.700 -0.504 0.000 2.786 88 S HA 0.894 5.360 4.470 -0.006 0.000 0.302 88 S C -0.239 174.238 174.600 -0.205 0.000 1.080 88 S CA -0.112 57.904 58.200 -0.305 0.000 0.925 88 S CB 1.572 64.484 63.200 -0.480 0.000 1.325 88 S HN 0.850 nan 8.310 nan 0.000 0.576 89 G N -0.165 108.566 108.800 -0.116 0.000 2.490 89 G HA2 0.514 4.470 3.960 -0.006 0.000 0.308 89 G HA3 0.514 4.470 3.960 -0.006 0.000 0.308 89 G C -2.473 172.366 174.900 -0.102 0.000 1.286 89 G CA -0.529 44.501 45.100 -0.117 0.000 0.825 89 G HN 0.550 nan 8.290 nan 0.000 0.479 90 L N 0.213 121.342 121.223 -0.155 0.000 2.346 90 L HA 0.777 5.113 4.340 -0.006 0.000 0.276 90 L C -0.208 176.600 176.870 -0.102 0.000 1.006 90 L CA -0.733 54.008 54.840 -0.165 0.000 0.817 90 L CB 1.529 43.382 42.059 -0.343 0.000 1.272 90 L HN 0.528 nan 8.230 nan 0.000 0.421 91 L N 2.322 123.531 121.223 -0.024 0.000 2.388 91 L HA 0.629 4.966 4.340 -0.006 0.000 0.264 91 L C -0.885 176.018 176.870 0.054 0.000 0.998 91 L CA -0.938 53.913 54.840 0.019 0.000 0.817 91 L CB 2.631 44.722 42.059 0.054 0.000 1.338 91 L HN 0.199 nan 8.230 nan 0.000 0.414 92 V N 3.925 123.875 119.914 0.060 0.000 2.498 92 V HA 0.323 4.439 4.120 -0.006 0.000 0.279 92 V C 0.135 176.290 176.094 0.102 0.000 1.048 92 V CA -0.093 62.257 62.300 0.084 0.000 0.967 92 V CB 1.458 33.329 31.823 0.079 0.000 0.988 92 V HN 0.685 nan 8.190 nan 0.000 0.473 93 M N 6.621 126.295 119.600 0.123 0.000 2.311 93 M HA 0.700 5.176 4.480 -0.006 0.000 0.325 93 M C -0.830 175.568 176.300 0.163 0.000 1.061 93 M CA -0.460 54.926 55.300 0.143 0.000 0.957 93 M CB 1.653 34.342 32.600 0.148 0.000 1.646 93 M HN 0.626 nan 8.290 nan 0.000 0.434 94 V N 1.249 121.274 119.914 0.186 0.000 3.145 94 V HA 0.656 4.772 4.120 -0.006 0.000 0.311 94 V C -0.641 175.622 176.094 0.282 0.000 1.238 94 V CA -1.175 61.247 62.300 0.203 0.000 1.066 94 V CB 1.631 33.532 31.823 0.131 0.000 1.144 94 V HN 0.834 nan 8.190 nan 0.000 0.465 95 K N 0.253 120.778 120.400 0.208 0.000 2.202 95 K HA 0.579 4.895 4.320 -0.006 0.000 0.264 95 K C 1.431 178.050 176.600 0.032 0.000 1.010 95 K CA 0.330 56.678 56.287 0.103 0.000 0.940 95 K CB 1.302 33.811 32.500 0.016 0.000 0.983 95 K HN 0.887 nan 8.250 nan 0.000 0.475 96 A N 3.247 126.034 122.820 -0.055 0.000 1.909 96 A HA -0.280 4.036 4.320 -0.006 0.000 0.221 96 A C 1.075 178.645 177.584 -0.022 0.000 1.223 96 A CA 2.300 54.309 52.037 -0.047 0.000 0.658 96 A CB -0.587 18.349 19.000 -0.106 0.000 0.831 96 A HN 0.912 nan 8.150 nan 0.000 0.462 97 N N -0.842 117.840 118.700 -0.030 0.000 2.238 97 N HA 0.134 4.870 4.740 -0.006 0.000 0.222 97 N C -0.042 175.467 175.510 -0.001 0.000 1.133 97 N CA -0.162 52.877 53.050 -0.017 0.000 0.854 97 N CB -0.023 38.447 38.487 -0.028 0.000 1.041 97 N HN 0.659 nan 8.380 nan 0.000 0.510 98 N N 1.180 119.887 118.700 0.013 0.000 2.441 98 N HA -0.031 4.705 4.740 -0.006 0.000 0.251 98 N C 0.766 176.291 175.510 0.025 0.000 1.242 98 N CA 0.271 53.337 53.050 0.027 0.000 0.898 98 N CB 0.561 39.078 38.487 0.050 0.000 1.100 98 N HN 0.197 nan 8.380 nan 0.000 0.443 99 N N 1.898 120.613 118.700 0.025 0.000 2.529 99 N HA -0.064 4.672 4.740 -0.006 0.000 0.231 99 N C 0.029 175.553 175.510 0.024 0.000 1.072 99 N CA 0.215 53.277 53.050 0.020 0.000 0.854 99 N CB -0.133 38.364 38.487 0.015 0.000 1.465 99 N HN 0.649 nan 8.380 nan 0.000 0.452 100 D N 1.425 121.842 120.400 0.028 0.000 2.234 100 D HA 0.003 4.639 4.640 -0.006 0.000 0.205 100 D C 0.329 176.649 176.300 0.033 0.000 0.962 100 D CA 0.417 54.434 54.000 0.029 0.000 0.855 100 D CB 0.273 41.092 40.800 0.030 0.000 0.951 100 D HN 0.030 nan 8.370 nan 0.000 0.500 101 V N 0.915 120.852 119.914 0.040 0.000 2.370 101 V HA 0.212 4.328 4.120 -0.006 0.000 0.283 101 V C 0.423 176.543 176.094 0.044 0.000 1.023 101 V CA -0.517 61.810 62.300 0.045 0.000 0.857 101 V CB 1.790 33.647 31.823 0.057 0.000 0.985 101 V HN -0.154 nan 8.190 nan 0.000 0.443 102 K N 2.269 122.693 120.400 0.041 0.000 2.438 102 K HA 0.284 4.600 4.320 -0.006 0.000 0.205 102 K C 0.665 177.289 176.600 0.040 0.000 1.033 102 K CA 0.160 56.470 56.287 0.037 0.000 1.089 102 K CB 0.808 33.325 32.500 0.030 0.000 0.857 102 K HN 0.872 nan 8.250 nan 0.000 0.522 103 S N -2.545 113.184 115.700 0.048 0.000 3.642 103 S HA 0.333 4.799 4.470 -0.006 0.000 0.312 103 S C 0.374 175.012 174.600 0.064 0.000 1.117 103 S CA -0.290 57.940 58.200 0.051 0.000 1.104 103 S CB 0.768 63.998 63.200 0.050 0.000 1.397 103 S HN -0.188 nan 8.310 nan 0.000 0.756 104 V N -0.093 119.866 119.914 0.075 0.000 3.432 104 V HA 0.319 4.435 4.120 -0.006 0.000 0.298 104 V C 0.396 176.540 176.094 0.084 0.000 1.464 104 V CA 0.062 62.422 62.300 0.100 0.000 1.046 104 V CB -0.812 31.105 31.823 0.157 0.000 0.887 104 V HN 0.866 nan 8.190 nan 0.000 0.441 105 K N 0.796 121.233 120.400 0.062 0.000 2.620 105 K HA 0.056 4.372 4.320 -0.006 0.000 0.234 105 K C 0.006 176.635 176.600 0.049 0.000 1.194 105 K CA 0.661 56.977 56.287 0.048 0.000 1.186 105 K CB -1.088 31.434 32.500 0.037 0.000 1.270 105 K HN 0.325 nan 8.250 nan 0.000 0.235 106 D N 0.497 120.933 120.400 0.058 0.000 2.363 106 D HA -0.092 4.544 4.640 -0.006 0.000 0.220 106 D C 1.025 177.350 176.300 0.042 0.000 0.994 106 D CA 0.267 54.300 54.000 0.054 0.000 0.890 106 D CB 0.061 40.901 40.800 0.066 0.000 0.906 106 D HN 0.447 nan 8.370 nan 0.000 0.530 107 L N 0.216 121.461 121.223 0.037 0.000 2.651 107 L HA -0.004 4.332 4.340 -0.006 0.000 0.236 107 L C -0.421 176.459 176.870 0.016 0.000 1.173 107 L CA 1.332 56.185 54.840 0.022 0.000 0.843 107 L CB -0.005 42.063 42.059 0.016 0.000 0.964 107 L HN -0.139 nan 8.230 nan 0.000 0.454 108 D N 0.122 120.535 120.400 0.021 0.000 2.421 108 D HA 0.388 5.024 4.640 -0.006 0.000 0.254 108 D C 0.568 176.881 176.300 0.021 0.000 1.238 108 D CA 0.339 54.350 54.000 0.017 0.000 0.919 108 D CB 1.320 42.130 40.800 0.016 0.000 1.152 108 D HN 0.186 nan 8.370 nan 0.000 0.552 109 G N 2.447 111.259 108.800 0.020 0.000 2.273 109 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.280 109 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.280 109 G C 0.335 175.252 174.900 0.027 0.000 1.047 109 G CA 0.471 45.584 45.100 0.021 0.000 0.869 109 G HN 0.298 nan 8.290 nan 0.000 0.502 110 K N -0.975 119.445 120.400 0.033 0.000 2.123 110 K HA 0.695 5.011 4.320 -0.006 0.000 0.248 110 K C 0.341 176.969 176.600 0.045 0.000 0.969 110 K CA -0.671 55.641 56.287 0.042 0.000 0.882 110 K CB 1.807 34.336 32.500 0.049 0.000 1.080 110 K HN 0.099 nan 8.250 nan 0.000 0.441 111 V N 2.897 122.842 119.914 0.052 0.000 2.385 111 V HA 0.284 4.400 4.120 -0.006 0.000 0.269 111 V C -0.502 175.635 176.094 0.073 0.000 1.043 111 V CA -0.785 61.550 62.300 0.059 0.000 0.906 111 V CB 1.088 32.949 31.823 0.063 0.000 0.995 111 V HN 0.366 nan 8.190 nan 0.000 0.467 112 V N 4.621 124.578 119.914 0.072 0.000 2.417 112 V HA 0.733 4.849 4.120 -0.006 0.000 0.291 112 V C 0.460 176.612 176.094 0.095 0.000 1.024 112 V CA -0.508 61.842 62.300 0.084 0.000 0.861 112 V CB 1.796 33.667 31.823 0.080 0.000 0.985 112 V HN 0.960 nan 8.190 nan 0.000 0.436 113 A N 5.271 128.160 122.820 0.115 0.000 2.301 113 A HA 0.888 5.204 4.320 -0.006 0.000 0.312 113 A C -0.302 177.340 177.584 0.098 0.000 1.182 113 A CA -0.333 51.800 52.037 0.162 0.000 0.826 113 A CB 1.178 20.292 19.000 0.189 0.000 1.134 113 A HN 1.326 nan 8.150 nan 0.000 0.501 114 V N -0.224 119.746 119.914 0.093 0.000 3.156 114 V HA 0.719 4.836 4.120 -0.006 0.000 0.310 114 V C -0.489 175.590 176.094 -0.025 0.000 1.234 114 V CA -1.106 61.194 62.300 0.001 0.000 1.065 114 V CB 1.649 33.477 31.823 0.009 0.000 1.088 114 V HN 0.949 nan 8.190 nan 0.000 0.451 115 K N 1.090 121.399 120.400 -0.151 0.000 2.213 115 K HA 0.554 4.870 4.320 -0.006 0.000 0.270 115 K C -0.090 176.447 176.600 -0.105 0.000 1.002 115 K CA -0.205 55.980 56.287 -0.171 0.000 0.868 115 K CB 1.523 33.787 32.500 -0.394 0.000 1.093 115 K HN 0.904 nan 8.250 nan 0.000 0.454 116 S N 2.008 117.671 115.700 -0.061 0.000 2.558 116 S HA 0.181 4.647 4.470 -0.006 0.000 0.291 116 S C 1.113 175.741 174.600 0.046 0.000 1.306 116 S CA 0.702 58.886 58.200 -0.026 0.000 1.056 116 S CB 0.708 63.890 63.200 -0.030 0.000 0.836 116 S HN 1.001 nan 8.310 nan 0.000 0.504 117 G N 1.501 110.345 108.800 0.074 0.000 2.199 117 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.254 117 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.254 117 G C 0.269 175.322 174.900 0.254 0.000 0.982 117 G CA 0.346 45.560 45.100 0.190 0.000 0.632 117 G HN 1.156 nan 8.290 nan 0.000 0.529 118 T N -2.464 112.111 114.554 0.035 0.000 2.936 118 T HA 0.620 4.966 4.350 -0.006 0.000 0.282 118 T C 1.612 176.303 174.700 -0.015 0.000 1.003 118 T CA 0.482 62.506 62.100 -0.126 0.000 1.005 118 T CB 1.669 70.362 68.868 -0.293 0.000 1.097 118 T HN 1.129 nan 8.240 nan 0.000 0.532 119 G N 0.123 108.903 108.800 -0.035 0.000 2.598 119 G HA2 -0.021 3.935 3.960 -0.006 0.000 0.215 119 G HA3 -0.021 3.935 3.960 -0.006 0.000 0.215 119 G C 1.461 176.397 174.900 0.060 0.000 1.131 119 G CA 0.415 45.531 45.100 0.026 0.000 0.785 119 G HN 0.685 nan 8.290 nan 0.000 0.539 120 S N -0.003 115.725 115.700 0.048 0.000 2.382 120 S HA -0.102 4.364 4.470 -0.006 0.000 0.228 120 S C 2.485 177.153 174.600 0.113 0.000 1.027 120 S CA 1.046 59.305 58.200 0.099 0.000 0.991 120 S CB -0.058 63.233 63.200 0.152 0.000 0.823 120 S HN 0.234 nan 8.310 nan 0.000 0.469 121 V N 2.340 122.295 119.914 0.068 0.000 2.323 121 V HA -0.152 3.964 4.120 -0.006 0.000 0.244 121 V C 2.074 178.205 176.094 0.062 0.000 1.041 121 V CA 1.654 63.985 62.300 0.052 0.000 1.025 121 V CB -0.796 31.040 31.823 0.022 0.000 0.656 121 V HN 0.328 nan 8.190 nan 0.000 0.451 122 D N -0.581 119.861 120.400 0.071 0.000 2.127 122 D HA -0.259 4.377 4.640 -0.006 0.000 0.190 122 D C 1.944 178.294 176.300 0.083 0.000 1.000 122 D CA 2.130 56.171 54.000 0.068 0.000 0.839 122 D CB -0.478 40.369 40.800 0.079 0.000 0.955 122 D HN 0.557 nan 8.370 nan 0.000 0.446 123 Y N 1.279 121.583 120.300 0.008 0.000 2.114 123 Y HA -0.189 4.350 4.550 -0.017 0.000 0.284 123 Y C 2.355 178.262 175.900 0.011 0.000 1.143 123 Y CA 2.035 60.140 58.100 0.008 0.000 1.135 123 Y CB -0.458 38.007 38.460 0.009 0.000 0.980 123 Y HN -0.030 nan 8.280 nan 0.000 0.499 124 A N 0.335 123.260 122.820 0.176 0.000 1.948 124 A HA -0.245 4.071 4.320 -0.006 0.000 0.220 124 A C 2.232 179.807 177.584 -0.015 0.000 1.177 124 A CA 2.108 54.195 52.037 0.082 0.000 0.636 124 A CB -0.630 18.433 19.000 0.105 0.000 0.815 124 A HN 0.536 nan 8.150 nan 0.000 0.449 125 K N -0.793 119.598 120.400 -0.014 0.000 2.057 125 K HA -0.047 4.270 4.320 -0.006 0.000 0.207 125 K C 2.148 178.707 176.600 -0.069 0.000 1.049 125 K CA 1.205 57.474 56.287 -0.031 0.000 0.931 125 K CB -0.238 32.253 32.500 -0.016 0.000 0.714 125 K HN 0.453 nan 8.250 nan 0.000 0.440 126 A N 0.627 123.379 122.820 -0.112 0.000 2.123 126 A HA -0.016 4.301 4.320 -0.006 0.000 0.214 126 A C 1.046 178.513 177.584 -0.194 0.000 1.152 126 A CA 1.046 53.002 52.037 -0.135 0.000 0.728 126 A CB -0.067 18.854 19.000 -0.132 0.000 0.814 126 A HN 0.331 nan 8.150 nan 0.000 0.464 127 N N -1.799 116.737 118.700 -0.273 0.000 2.129 127 N HA 0.360 5.097 4.740 -0.006 0.000 0.222 127 N C -0.632 174.770 175.510 -0.180 0.000 1.303 127 N CA -0.003 52.853 53.050 -0.322 0.000 0.897 127 N CB 1.206 39.247 38.487 -0.743 0.000 1.093 127 N HN 0.288 nan 8.380 nan 0.000 0.501 128 I N 0.681 121.183 120.570 -0.113 0.000 2.582 128 I HA 0.251 4.417 4.170 -0.006 0.000 0.292 128 I C -0.635 175.468 176.117 -0.023 0.000 1.066 128 I CA -0.719 60.557 61.300 -0.039 0.000 1.053 128 I CB 2.521 40.525 38.000 0.007 0.000 1.241 128 I HN -0.197 nan 8.210 nan 0.000 0.421 129 K N 4.883 125.277 120.400 -0.010 0.000 2.222 129 K HA 0.217 4.533 4.320 -0.006 0.000 0.243 129 K C -0.144 176.460 176.600 0.006 0.000 1.160 129 K CA -0.289 55.995 56.287 -0.005 0.000 1.090 129 K CB 0.186 32.683 32.500 -0.005 0.000 1.694 129 K HN 0.647 nan 8.250 nan 0.000 0.361 130 T N -1.693 112.867 114.554 0.010 0.000 2.919 130 T HA 0.067 4.413 4.350 -0.006 0.000 0.302 130 T C 1.198 175.907 174.700 0.015 0.000 1.031 130 T CA -0.679 61.433 62.100 0.019 0.000 1.127 130 T CB 1.933 70.815 68.868 0.024 0.000 0.952 130 T HN 0.356 nan 8.240 nan 0.000 0.540 131 K N 0.569 120.981 120.400 0.020 0.000 2.211 131 K HA -0.085 4.232 4.320 -0.006 0.000 0.203 131 K C 0.020 176.629 176.600 0.016 0.000 1.050 131 K CA 1.054 57.352 56.287 0.017 0.000 0.945 131 K CB 0.204 32.717 32.500 0.021 0.000 0.732 131 K HN 0.779 nan 8.250 nan 0.000 0.451 132 D N -0.394 120.018 120.400 0.020 0.000 2.769 132 D HA 0.190 4.826 4.640 -0.006 0.000 0.219 132 D C -1.877 174.436 176.300 0.022 0.000 1.245 132 D CA -0.550 53.461 54.000 0.018 0.000 0.801 132 D CB 1.593 42.409 40.800 0.026 0.000 1.598 132 D HN 0.135 nan 8.370 nan 0.000 0.485 133 L N 1.608 122.835 121.223 0.008 0.000 2.441 133 L HA 0.702 5.038 4.340 -0.006 0.000 0.270 133 L C -1.537 175.317 176.870 -0.027 0.000 0.973 133 L CA -0.609 54.236 54.840 0.008 0.000 0.842 133 L CB 1.497 43.559 42.059 0.004 0.000 1.239 133 L HN 0.124 nan 8.230 nan 0.000 0.406 134 R N 3.314 123.809 120.500 -0.008 0.000 2.255 134 R HA 0.490 4.826 4.340 -0.006 0.000 0.326 134 R C -0.867 175.284 176.300 -0.249 0.000 0.986 134 R CA -0.189 55.839 56.100 -0.120 0.000 0.847 134 R CB 1.539 31.897 30.300 0.097 0.000 1.111 134 R HN 0.652 nan 8.270 nan 0.000 0.452 135 Q N 2.746 122.253 119.800 -0.488 0.000 2.274 135 Q HA 0.488 4.824 4.340 -0.006 0.000 0.260 135 Q C -0.974 174.537 176.000 -0.817 0.000 0.974 135 Q CA -0.455 55.099 55.803 -0.415 0.000 0.876 135 Q CB 1.823 30.419 28.738 -0.237 0.000 1.297 135 Q HN 0.364 nan 8.270 nan 0.000 0.446 136 F N 1.297 121.194 119.950 -0.087 0.000 2.578 136 F HA 0.316 4.838 4.527 -0.007 0.000 0.311 136 F C -1.633 174.111 175.800 -0.094 0.000 1.094 136 F CA -2.164 55.783 58.000 -0.089 0.000 0.923 136 F CB 1.521 40.450 39.000 -0.118 0.000 1.230 136 F HN 0.387 nan 8.300 nan 0.000 0.450 137 P HA -0.156 nan 4.420 nan 0.000 0.217 137 P C -0.474 176.839 177.300 0.023 0.000 1.148 137 P CA 1.595 64.720 63.100 0.042 0.000 0.828 137 P CB 0.374 32.101 31.700 0.045 0.000 0.783 138 N N -1.551 117.154 118.700 0.007 0.000 2.455 138 N HA 0.174 4.910 4.740 -0.006 0.000 0.278 138 N C 1.009 176.394 175.510 -0.209 0.000 1.291 138 N CA -0.591 52.414 53.050 -0.076 0.000 0.780 138 N CB 1.774 40.236 38.487 -0.041 0.000 1.520 138 N HN -0.226 nan 8.380 nan 0.000 0.486 139 I N -1.291 119.063 120.570 -0.359 0.000 2.546 139 I HA -0.083 4.084 4.170 -0.006 0.000 0.255 139 I C 1.807 177.314 176.117 -1.017 0.000 1.163 139 I CA 1.009 61.886 61.300 -0.706 0.000 1.457 139 I CB -0.354 37.131 38.000 -0.858 0.000 1.092 139 I HN 0.502 nan 8.210 nan 0.000 0.434 140 D N 1.902 121.923 120.400 -0.631 0.000 2.158 140 D HA -0.236 4.400 4.640 -0.006 0.000 0.197 140 D C 1.782 177.873 176.300 -0.349 0.000 0.995 140 D CA 1.710 55.479 54.000 -0.385 0.000 0.846 140 D CB -0.304 40.423 40.800 -0.122 0.000 0.941 140 D HN 0.594 nan 8.370 nan 0.000 0.456 141 N N -0.118 118.365 118.700 -0.362 0.000 2.166 141 N HA -0.128 4.608 4.740 -0.006 0.000 0.186 141 N C 1.829 176.861 175.510 -0.796 0.000 1.019 141 N CA 1.147 53.902 53.050 -0.491 0.000 0.856 141 N CB -0.049 38.199 38.487 -0.400 0.000 0.993 141 N HN 0.156 nan 8.380 nan 0.000 0.426 142 A N 0.553 122.969 122.820 -0.673 0.000 1.898 142 A HA -0.073 4.244 4.320 -0.006 0.000 0.214 142 A C 1.533 178.926 177.584 -0.318 0.000 1.183 142 A CA 0.783 52.510 52.037 -0.517 0.000 0.622 142 A CB -0.694 18.115 19.000 -0.318 0.000 0.824 142 A HN 0.208 nan 8.150 nan 0.000 0.444 143 Y N 0.126 120.214 120.300 -0.354 0.000 2.114 143 Y HA -0.250 4.296 4.550 -0.007 0.000 0.282 143 Y C 2.572 178.372 175.900 -0.167 0.000 1.165 143 Y CA 1.370 59.235 58.100 -0.392 0.000 1.148 143 Y CB -0.990 37.097 38.460 -0.621 0.000 0.972 143 Y HN 0.224 nan 8.280 nan 0.000 0.504 144 M N -0.685 118.911 119.600 -0.008 0.000 2.175 144 M HA -0.175 4.301 4.480 -0.006 0.000 0.264 144 M C 2.033 178.320 176.300 -0.022 0.000 1.063 144 M CA 1.395 56.705 55.300 0.018 0.000 1.119 144 M CB -0.346 32.221 32.600 -0.054 0.000 1.377 144 M HN 0.197 nan 8.290 nan 0.000 0.415 145 E N 0.564 120.669 120.200 -0.159 0.000 2.118 145 E HA -0.205 4.141 4.350 -0.006 0.000 0.195 145 E C 1.991 178.615 176.600 0.041 0.000 0.992 145 E CA 1.222 57.563 56.400 -0.098 0.000 0.804 145 E CB -0.368 29.217 29.700 -0.193 0.000 0.741 145 E HN 0.340 nan 8.360 nan 0.000 0.458 146 L N 0.564 121.844 121.223 0.095 0.000 2.027 146 L HA -0.018 4.318 4.340 -0.006 0.000 0.206 146 L C 2.253 179.293 176.870 0.284 0.000 1.074 146 L CA 2.299 57.265 54.840 0.210 0.000 0.745 146 L CB -1.120 41.105 42.059 0.276 0.000 0.898 146 L HN 0.103 nan 8.230 nan 0.000 0.433 147 G N -1.819 107.212 108.800 0.384 0.000 2.450 147 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.220 147 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.220 147 G C 1.291 176.263 174.900 0.120 0.000 1.130 147 G CA 1.227 46.504 45.100 0.296 0.000 0.760 147 G HN 0.526 nan 8.290 nan 0.000 0.557 148 T N -1.973 112.641 114.554 0.100 0.000 3.144 148 T HA 0.146 4.492 4.350 -0.006 0.000 0.249 148 T C 0.916 175.647 174.700 0.051 0.000 1.089 148 T CA 0.256 62.390 62.100 0.057 0.000 0.989 148 T CB -0.102 68.790 68.868 0.041 0.000 0.992 148 T HN 0.252 nan 8.240 nan 0.000 0.540 149 N N 1.127 119.867 118.700 0.067 0.000 2.780 149 N HA -0.137 4.599 4.740 -0.006 0.000 0.248 149 N C 0.330 175.876 175.510 0.060 0.000 1.102 149 N CA 0.556 53.642 53.050 0.061 0.000 0.697 149 N CB -1.219 37.293 38.487 0.041 0.000 1.028 149 N HN 0.576 nan 8.380 nan 0.000 0.554 150 R N -0.576 119.964 120.500 0.067 0.000 2.437 150 R HA 0.469 4.805 4.340 -0.006 0.000 0.257 150 R C 0.479 176.830 176.300 0.085 0.000 0.927 150 R CA 0.726 56.868 56.100 0.070 0.000 1.078 150 R CB 0.916 31.257 30.300 0.069 0.000 1.161 150 R HN 0.286 nan 8.270 nan 0.000 0.529 151 A N -0.329 122.545 122.820 0.090 0.000 2.556 151 A HA 0.360 4.676 4.320 -0.006 0.000 0.294 151 A C -0.652 176.990 177.584 0.097 0.000 1.091 151 A CA -0.789 51.306 52.037 0.097 0.000 0.704 151 A CB 1.437 20.504 19.000 0.111 0.000 1.300 151 A HN -0.052 nan 8.150 nan 0.000 0.406 152 D N 0.169 120.623 120.400 0.090 0.000 2.183 152 D HA 0.327 4.963 4.640 -0.006 0.000 0.205 152 D C 0.783 177.148 176.300 0.107 0.000 0.962 152 D CA 1.982 56.035 54.000 0.089 0.000 0.849 152 D CB 0.338 41.182 40.800 0.073 0.000 0.978 152 D HN 0.811 nan 8.370 nan 0.000 0.488 153 A N -0.111 122.775 122.820 0.108 0.000 2.587 153 A HA 0.575 4.892 4.320 -0.006 0.000 0.293 153 A C -1.151 176.500 177.584 0.111 0.000 1.087 153 A CA -0.558 51.549 52.037 0.117 0.000 0.692 153 A CB 1.762 20.824 19.000 0.103 0.000 1.291 153 A HN -0.101 nan 8.150 nan 0.000 0.407 154 V N 0.873 120.856 119.914 0.115 0.000 2.581 154 V HA 0.645 4.761 4.120 -0.006 0.000 0.303 154 V C -0.823 175.338 176.094 0.112 0.000 1.041 154 V CA -0.488 61.870 62.300 0.097 0.000 0.907 154 V CB 1.572 33.450 31.823 0.091 0.000 0.994 154 V HN 0.815 nan 8.190 nan 0.000 0.442 155 L N 4.328 125.615 121.223 0.107 0.000 2.343 155 L HA 0.779 5.115 4.340 -0.006 0.000 0.278 155 L C -0.789 176.186 176.870 0.176 0.000 0.996 155 L CA 0.337 55.248 54.840 0.119 0.000 0.831 155 L CB 1.281 43.404 42.059 0.106 0.000 1.232 155 L HN 0.867 nan 8.230 nan 0.000 0.413 156 H N 0.857 119.947 119.070 0.032 0.000 2.905 156 H HA 0.432 4.985 4.556 -0.005 0.000 0.280 156 H C -1.363 174.009 175.328 0.073 0.000 1.445 156 H CA -0.890 55.175 56.048 0.029 0.000 1.165 156 H CB 1.135 30.921 29.762 0.041 0.000 1.857 156 H HN 0.547 nan 8.280 nan 0.000 0.567 157 D N 0.347 120.517 120.400 -0.383 0.000 2.487 157 D HA 0.075 4.711 4.640 -0.006 0.000 0.243 157 D C 0.867 177.221 176.300 0.091 0.000 1.154 157 D CA 0.858 54.785 54.000 -0.123 0.000 0.876 157 D CB 0.723 41.509 40.800 -0.024 0.000 1.161 157 D HN 0.468 nan 8.370 nan 0.000 0.478 158 T N 3.833 118.436 114.554 0.083 0.000 2.567 158 T HA -0.198 4.148 4.350 -0.006 0.000 0.261 158 T C -0.745 174.067 174.700 0.187 0.000 1.123 158 T CA 1.536 63.705 62.100 0.115 0.000 1.166 158 T CB -1.050 67.862 68.868 0.073 0.000 0.860 158 T HN 0.463 nan 8.240 nan 0.000 0.436 159 P HA -0.097 nan 4.420 nan 0.000 0.218 159 P C 1.406 178.870 177.300 0.274 0.000 1.148 159 P CA 0.985 64.282 63.100 0.328 0.000 0.822 159 P CB -0.199 31.784 31.700 0.472 0.000 0.784 160 N N 0.432 119.274 118.700 0.236 0.000 2.148 160 N HA -0.105 4.631 4.740 -0.006 0.000 0.186 160 N C 1.727 177.413 175.510 0.292 0.000 1.031 160 N CA 1.388 54.554 53.050 0.194 0.000 0.848 160 N CB -0.227 38.431 38.487 0.285 0.000 1.005 160 N HN 0.068 nan 8.380 nan 0.000 0.427 161 I N -0.870 119.877 120.570 0.294 0.000 2.546 161 I HA -0.052 4.114 4.170 -0.006 0.000 0.255 161 I C 1.994 178.238 176.117 0.212 0.000 1.163 161 I CA 0.719 62.192 61.300 0.289 0.000 1.457 161 I CB -0.277 37.876 38.000 0.255 0.000 1.092 161 I HN -0.019 nan 8.210 nan 0.000 0.434 162 L N -0.114 121.221 121.223 0.187 0.000 2.056 162 L HA -0.144 4.193 4.340 -0.006 0.000 0.207 162 L C 2.541 179.484 176.870 0.122 0.000 1.078 162 L CA 1.835 56.758 54.840 0.138 0.000 0.749 162 L CB -1.214 40.939 42.059 0.156 0.000 0.901 162 L HN 0.426 nan 8.230 nan 0.000 0.433 163 Y N -1.442 118.899 120.300 0.067 0.000 2.263 163 Y HA -0.286 4.260 4.550 -0.007 0.000 0.292 163 Y C 2.422 178.324 175.900 0.004 0.000 1.130 163 Y CA 1.401 59.508 58.100 0.011 0.000 1.179 163 Y CB -0.307 38.128 38.460 -0.042 0.000 0.998 163 Y HN 0.216 nan 8.280 nan 0.000 0.532 164 F N 0.154 120.118 119.950 0.023 0.000 2.186 164 F HA -0.159 4.364 4.527 -0.007 0.000 0.299 164 F C 1.869 177.547 175.800 -0.202 0.000 1.090 164 F CA 1.452 59.371 58.000 -0.136 0.000 1.307 164 F CB -0.643 38.177 39.000 -0.299 0.000 1.019 164 F HN 0.045 nan 8.300 nan 0.000 0.489 165 I N 0.927 121.282 120.570 -0.358 0.000 2.202 165 I HA -0.308 3.858 4.170 -0.006 0.000 0.242 165 I C 2.489 178.399 176.117 -0.345 0.000 1.091 165 I CA 1.957 63.011 61.300 -0.410 0.000 1.368 165 I CB -0.487 37.425 38.000 -0.146 0.000 1.058 165 I HN 0.180 nan 8.210 nan 0.000 0.410 166 K N 0.439 120.673 120.400 -0.276 0.000 2.228 166 K HA -0.068 4.248 4.320 -0.006 0.000 0.202 166 K C 1.644 178.065 176.600 -0.299 0.000 1.051 166 K CA 1.533 57.673 56.287 -0.245 0.000 0.960 166 K CB -0.199 32.179 32.500 -0.202 0.000 0.743 166 K HN 0.410 nan 8.250 nan 0.000 0.458 167 T N -1.812 112.504 114.554 -0.398 0.000 3.538 167 T HA 0.309 4.656 4.350 -0.006 0.000 0.204 167 T C 2.157 176.685 174.700 -0.287 0.000 0.870 167 T CA 0.247 62.138 62.100 -0.348 0.000 1.727 167 T CB -0.761 67.835 68.868 -0.453 0.000 1.685 167 T HN 0.107 nan 8.240 nan 0.000 0.454 168 A N 1.243 123.904 122.820 -0.264 0.000 1.972 168 A HA 0.307 4.623 4.320 -0.006 0.000 0.219 168 A C 2.327 179.681 177.584 -0.384 0.000 1.169 168 A CA 1.536 53.464 52.037 -0.182 0.000 0.635 168 A CB -1.379 17.692 19.000 0.118 0.000 0.810 168 A HN 0.830 nan 8.150 nan 0.000 0.446 169 G N -0.715 107.529 108.800 -0.926 0.000 3.434 169 G HA2 0.108 4.064 3.960 -0.006 0.000 0.258 169 G HA3 0.108 4.064 3.960 -0.006 0.000 0.258 169 G C 0.266 174.960 174.900 -0.343 0.000 1.128 169 G CA -0.280 44.269 45.100 -0.918 0.000 0.792 169 G HN 0.545 nan 8.290 nan 0.000 0.539 170 N N 0.676 119.198 118.700 -0.296 0.000 2.468 170 N HA 0.258 4.995 4.740 -0.006 0.000 0.265 170 N C 1.447 176.869 175.510 -0.147 0.000 1.199 170 N CA 0.949 53.880 53.050 -0.200 0.000 0.928 170 N CB 0.362 38.743 38.487 -0.177 0.000 1.059 170 N HN 0.210 nan 8.380 nan 0.000 0.467 171 G N 2.713 111.436 108.800 -0.127 0.000 2.205 171 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.261 171 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.261 171 G C 0.828 175.623 174.900 -0.176 0.000 0.980 171 G CA 0.105 45.132 45.100 -0.123 0.000 0.632 171 G HN 0.629 nan 8.290 nan 0.000 0.533 172 Q N -1.277 118.373 119.800 -0.251 0.000 2.392 172 Q HA 0.432 4.768 4.340 -0.006 0.000 0.219 172 Q C 0.190 175.741 176.000 -0.748 0.000 0.895 172 Q CA 0.765 56.241 55.803 -0.546 0.000 0.929 172 Q CB 0.580 28.895 28.738 -0.705 0.000 1.077 172 Q HN 0.565 nan 8.270 nan 0.000 0.532 173 F N 0.238 120.136 119.950 -0.086 0.000 2.645 173 F HA 0.413 4.937 4.527 -0.005 0.000 0.310 173 F C -0.352 175.414 175.800 -0.056 0.000 1.102 173 F CA -1.149 56.824 58.000 -0.045 0.000 0.952 173 F CB 1.543 40.526 39.000 -0.029 0.000 1.326 173 F HN -0.316 nan 8.300 nan 0.000 0.456 174 K N 0.769 121.290 120.400 0.203 0.000 2.551 174 K HA 0.928 5.244 4.320 -0.006 0.000 0.269 174 K C -1.825 174.841 176.600 0.109 0.000 0.949 174 K CA -1.076 55.273 56.287 0.104 0.000 0.849 174 K CB 2.268 34.803 32.500 0.059 0.000 1.411 174 K HN 0.743 nan 8.250 nan 0.000 0.432 175 A N 1.480 124.347 122.820 0.078 0.000 2.316 175 A HA 0.572 4.888 4.320 -0.006 0.000 0.284 175 A C -0.773 176.849 177.584 0.063 0.000 1.115 175 A CA -0.682 51.401 52.037 0.077 0.000 0.812 175 A CB 1.112 20.152 19.000 0.066 0.000 1.064 175 A HN 0.394 nan 8.150 nan 0.000 0.489 176 V N 1.896 121.848 119.914 0.064 0.000 2.531 176 V HA 0.680 4.796 4.120 -0.006 0.000 0.301 176 V C 0.748 176.869 176.094 0.046 0.000 1.034 176 V CA 0.962 63.294 62.300 0.054 0.000 0.865 176 V CB 0.942 32.801 31.823 0.062 0.000 0.995 176 V HN 2.212 nan 8.190 nan 0.000 0.424 177 G N 5.293 114.116 108.800 0.037 0.000 2.584 177 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.229 177 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.229 177 G C -0.736 174.179 174.900 0.026 0.000 1.320 177 G CA 0.220 45.338 45.100 0.031 0.000 0.891 177 G HN 1.078 nan 8.290 nan 0.000 0.573 178 D N -1.229 119.182 120.400 0.019 0.000 2.585 178 D HA 0.655 5.291 4.640 -0.006 0.000 0.254 178 D C 0.061 176.360 176.300 -0.002 0.000 1.067 178 D CA -0.014 53.992 54.000 0.010 0.000 1.090 178 D CB 1.123 41.927 40.800 0.006 0.000 1.408 178 D HN 0.799 nan 8.370 nan 0.000 0.554 179 S N -0.531 115.161 115.700 -0.013 0.000 2.498 179 S HA 0.334 4.800 4.470 -0.006 0.000 0.281 179 S C 0.127 174.694 174.600 -0.056 0.000 1.265 179 S CA -0.556 57.623 58.200 -0.036 0.000 1.071 179 S CB -0.774 62.403 63.200 -0.038 0.000 0.894 179 S HN 0.293 nan 8.310 nan 0.000 0.491 180 L N 3.513 124.677 121.223 -0.099 0.000 2.387 180 L HA 0.546 4.882 4.340 -0.006 0.000 0.266 180 L C 0.581 177.351 176.870 -0.167 0.000 1.059 180 L CA -0.838 53.926 54.840 -0.127 0.000 0.801 180 L CB 0.368 42.285 42.059 -0.236 0.000 1.223 180 L HN 0.742 nan 8.230 nan 0.000 0.456 181 E N 1.034 121.170 120.200 -0.106 0.000 2.302 181 E HA -0.195 4.152 4.350 -0.006 0.000 0.186 181 E C -0.437 176.105 176.600 -0.096 0.000 1.444 181 E CA 0.513 56.863 56.400 -0.084 0.000 0.671 181 E CB -0.748 28.836 29.700 -0.193 0.000 1.122 181 E HN 0.703 nan 8.360 nan 0.000 0.366 182 A N 3.720 126.493 122.820 -0.079 0.000 2.561 182 A HA 0.299 4.616 4.320 -0.006 0.000 0.251 182 A C 0.585 178.101 177.584 -0.113 0.000 1.062 182 A CA 1.129 53.103 52.037 -0.104 0.000 0.761 182 A CB 0.081 19.028 19.000 -0.088 0.000 0.986 182 A HN 0.514 nan 8.150 nan 0.000 0.510 183 Q N 1.270 120.973 119.800 -0.161 0.000 2.511 183 Q HA 0.693 5.029 4.340 -0.006 0.000 0.289 183 Q C -1.235 174.611 176.000 -0.256 0.000 1.021 183 Q CA -1.082 54.620 55.803 -0.169 0.000 0.785 183 Q CB 1.195 29.854 28.738 -0.131 0.000 1.472 183 Q HN 0.561 nan 8.270 nan 0.000 0.411 184 Q N 0.613 120.273 119.800 -0.232 0.000 2.342 184 Q HA 0.443 4.779 4.340 -0.006 0.000 0.267 184 Q C -1.857 174.019 176.000 -0.208 0.000 1.038 184 Q CA -0.451 55.190 55.803 -0.271 0.000 0.832 184 Q CB 1.390 30.015 28.738 -0.189 0.000 1.323 184 Q HN 0.541 nan 8.270 nan 0.000 0.448 185 Y N 0.526 120.662 120.300 -0.273 0.000 2.307 185 Y HA 0.752 5.299 4.550 -0.004 0.000 0.324 185 Y C 0.896 176.531 175.900 -0.442 0.000 1.238 185 Y CA -0.543 57.318 58.100 -0.397 0.000 1.280 185 Y CB 1.405 39.521 38.460 -0.574 0.000 1.248 185 Y HN 0.668 nan 8.280 nan 0.000 0.508 186 G N 1.054 109.889 108.800 0.058 0.000 2.695 186 G HA2 0.603 4.559 3.960 -0.006 0.000 0.290 186 G HA3 0.603 4.559 3.960 -0.006 0.000 0.290 186 G C -1.660 173.647 174.900 0.680 0.000 1.410 186 G CA -1.024 44.318 45.100 0.403 0.000 0.844 186 G HN 0.497 nan 8.290 nan 0.000 0.478 187 I N 1.309 122.242 120.570 0.605 0.000 2.441 187 I HA 0.461 4.628 4.170 -0.006 0.000 0.287 187 I C 0.876 176.942 176.117 -0.084 0.000 1.049 187 I CA -0.193 61.209 61.300 0.170 0.000 1.381 187 I CB 1.538 39.542 38.000 0.007 0.000 1.409 187 I HN 0.549 nan 8.210 nan 0.000 0.523 188 A N 6.975 129.533 122.820 -0.436 0.000 2.303 188 A HA 0.850 5.166 4.320 -0.006 0.000 0.317 188 A C -0.961 176.143 177.584 -0.800 0.000 1.149 188 A CA -0.218 51.407 52.037 -0.686 0.000 0.822 188 A CB 0.489 19.099 19.000 -0.650 0.000 1.131 188 A HN 0.548 nan 8.150 nan 0.000 0.493 189 F N 0.404 120.176 119.950 -0.297 0.000 2.613 189 F HA 0.546 5.068 4.527 -0.009 0.000 0.314 189 F C -2.349 173.341 175.800 -0.182 0.000 1.075 189 F CA -2.181 55.708 58.000 -0.186 0.000 0.945 189 F CB 2.079 41.013 39.000 -0.109 0.000 1.310 189 F HN 0.301 nan 8.300 nan 0.000 0.467 190 P HA 0.028 nan 4.420 nan 0.000 0.270 190 P C -0.850 176.465 177.300 0.024 0.000 1.223 190 P CA -0.394 62.711 63.100 0.008 0.000 0.785 190 P CB 0.502 32.205 31.700 0.005 0.000 0.923 191 K N 1.320 121.718 120.400 -0.004 0.000 2.401 191 K HA 0.264 4.581 4.320 -0.006 0.000 0.278 191 K C 1.283 177.879 176.600 -0.006 0.000 1.018 191 K CA 1.015 57.300 56.287 -0.003 0.000 0.981 191 K CB -0.235 32.261 32.500 -0.007 0.000 0.933 191 K HN 0.890 nan 8.250 nan 0.000 0.477 192 G N 1.574 110.366 108.800 -0.014 0.000 2.176 192 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.232 192 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.232 192 G C 0.185 175.066 174.900 -0.031 0.000 0.986 192 G CA -0.039 45.049 45.100 -0.019 0.000 0.643 192 G HN 0.461 nan 8.290 nan 0.000 0.522 193 S N 0.421 116.094 115.700 -0.044 0.000 2.979 193 S HA 0.377 4.844 4.470 -0.006 0.000 0.210 193 S C 0.823 175.311 174.600 -0.186 0.000 1.364 193 S CA 0.378 58.532 58.200 -0.077 0.000 1.208 193 S CB 0.704 63.895 63.200 -0.015 0.000 1.167 193 S HN 0.488 nan 8.310 nan 0.000 0.519 194 D N 1.348 121.670 120.400 -0.130 0.000 2.327 194 D HA 0.031 4.667 4.640 -0.006 0.000 0.205 194 D C 1.721 177.951 176.300 -0.118 0.000 0.989 194 D CA 0.496 54.411 54.000 -0.142 0.000 0.873 194 D CB 0.263 41.013 40.800 -0.084 0.000 0.955 194 D HN 0.384 nan 8.370 nan 0.000 0.515 195 E N 0.073 120.223 120.200 -0.082 0.000 2.070 195 E HA -0.196 4.150 4.350 -0.006 0.000 0.197 195 E C 2.008 178.560 176.600 -0.080 0.000 1.004 195 E CA 0.728 57.094 56.400 -0.057 0.000 0.805 195 E CB -0.040 29.643 29.700 -0.029 0.000 0.744 195 E HN 0.363 nan 8.360 nan 0.000 0.451 196 L N 0.454 121.604 121.223 -0.122 0.000 2.023 196 L HA -0.149 4.187 4.340 -0.006 0.000 0.205 196 L C 2.785 179.476 176.870 -0.299 0.000 1.073 196 L CA 1.024 55.778 54.840 -0.144 0.000 0.745 196 L CB -0.196 41.800 42.059 -0.105 0.000 0.900 196 L HN 0.105 nan 8.230 nan 0.000 0.435 197 R N 0.462 120.603 120.500 -0.598 0.000 2.055 197 R HA -0.125 4.211 4.340 -0.006 0.000 0.228 197 R C 0.104 176.264 176.300 -0.232 0.000 1.143 197 R CA 1.113 56.783 56.100 -0.717 0.000 0.945 197 R CB -0.645 29.130 30.300 -0.875 0.000 0.841 197 R HN 0.270 nan 8.270 nan 0.000 0.429 198 D N 1.507 121.812 120.400 -0.159 0.000 2.540 198 D HA 0.020 4.656 4.640 -0.006 0.000 0.237 198 D C 0.671 176.946 176.300 -0.041 0.000 1.181 198 D CA 0.739 54.702 54.000 -0.062 0.000 1.119 198 D CB 0.437 41.208 40.800 -0.049 0.000 1.119 198 D HN 0.251 nan 8.370 nan 0.000 0.498 199 K N -0.959 119.432 120.400 -0.014 0.000 1.984 199 K HA -0.099 4.218 4.320 -0.006 0.000 0.160 199 K C 1.231 177.861 176.600 0.050 0.000 2.589 199 K CA 0.007 56.299 56.287 0.008 0.000 1.234 199 K CB -0.688 31.806 32.500 -0.009 0.000 2.858 199 K HN -0.016 nan 8.250 nan 0.000 0.360 200 V N 2.837 122.806 119.914 0.091 0.000 2.317 200 V HA -0.326 3.790 4.120 -0.006 0.000 0.251 200 V C 1.672 177.869 176.094 0.173 0.000 1.065 200 V CA 2.522 64.940 62.300 0.196 0.000 1.049 200 V CB -0.657 31.423 31.823 0.428 0.000 0.651 200 V HN 0.372 nan 8.190 nan 0.000 0.450 201 N N 0.558 119.346 118.700 0.147 0.000 2.094 201 N HA -0.151 4.585 4.740 -0.006 0.000 0.191 201 N C 1.827 177.390 175.510 0.088 0.000 1.023 201 N CA 1.703 54.830 53.050 0.129 0.000 0.857 201 N CB -0.825 37.721 38.487 0.099 0.000 1.013 201 N HN 0.551 nan 8.380 nan 0.000 0.426 202 G N 0.418 109.256 108.800 0.063 0.000 2.433 202 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.216 202 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.216 202 G C 1.660 176.585 174.900 0.042 0.000 1.186 202 G CA 1.341 46.466 45.100 0.042 0.000 0.779 202 G HN 0.457 nan 8.290 nan 0.000 0.543 203 A N 0.277 123.123 122.820 0.043 0.000 1.908 203 A HA -0.008 4.309 4.320 -0.006 0.000 0.218 203 A C 2.374 179.989 177.584 0.052 0.000 1.181 203 A CA 1.723 53.777 52.037 0.028 0.000 0.627 203 A CB -0.503 18.496 19.000 -0.000 0.000 0.818 203 A HN 0.354 nan 8.150 nan 0.000 0.445 204 L N -0.288 120.988 121.223 0.089 0.000 2.042 204 L HA -0.150 4.186 4.340 -0.006 0.000 0.210 204 L C 2.260 179.176 176.870 0.078 0.000 1.076 204 L CA 2.203 57.113 54.840 0.116 0.000 0.749 204 L CB -0.673 41.484 42.059 0.165 0.000 0.893 204 L HN 0.378 nan 8.230 nan 0.000 0.432 205 K N -1.858 118.576 120.400 0.057 0.000 2.148 205 K HA -0.099 4.217 4.320 -0.006 0.000 0.204 205 K C 1.906 178.524 176.600 0.030 0.000 1.050 205 K CA 1.491 57.796 56.287 0.031 0.000 0.942 205 K CB -0.123 32.393 32.500 0.027 0.000 0.724 205 K HN 0.325 nan 8.250 nan 0.000 0.446 206 T N 1.515 116.091 114.554 0.036 0.000 2.708 206 T HA -0.092 4.254 4.350 -0.006 0.000 0.266 206 T C 1.502 176.233 174.700 0.051 0.000 1.037 206 T CA 0.863 62.984 62.100 0.035 0.000 1.146 206 T CB -0.047 68.836 68.868 0.025 0.000 0.865 206 T HN 0.005 nan 8.240 nan 0.000 0.435 207 L N 1.092 122.358 121.223 0.071 0.000 2.131 207 L HA 0.035 4.371 4.340 -0.006 0.000 0.210 207 L C 2.469 179.433 176.870 0.157 0.000 1.092 207 L CA 1.459 56.368 54.840 0.116 0.000 0.759 207 L CB -1.111 41.039 42.059 0.151 0.000 0.903 207 L HN 0.223 nan 8.230 nan 0.000 0.435 208 R N -0.322 120.236 120.500 0.097 0.000 2.061 208 R HA -0.117 4.219 4.340 -0.006 0.000 0.230 208 R C 2.088 178.420 176.300 0.054 0.000 1.140 208 R CA 1.153 57.279 56.100 0.043 0.000 0.940 208 R CB -0.110 30.155 30.300 -0.058 0.000 0.839 208 R HN 0.449 nan 8.270 nan 0.000 0.429 209 E N 0.782 121.005 120.200 0.038 0.000 2.110 209 E HA -0.172 4.174 4.350 -0.006 0.000 0.193 209 E C 1.321 177.947 176.600 0.043 0.000 0.988 209 E CA 1.340 57.760 56.400 0.032 0.000 0.804 209 E CB -0.161 29.552 29.700 0.023 0.000 0.745 209 E HN 0.402 nan 8.360 nan 0.000 0.458 210 N N -0.473 118.258 118.700 0.053 0.000 2.398 210 N HA -0.001 4.735 4.740 -0.006 0.000 0.188 210 N C 1.126 176.676 175.510 0.067 0.000 1.122 210 N CA 1.002 54.083 53.050 0.051 0.000 0.866 210 N CB 0.678 39.191 38.487 0.042 0.000 0.970 210 N HN 0.172 nan 8.380 nan 0.000 0.462 211 G N -1.259 107.597 108.800 0.094 0.000 2.195 211 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.246 211 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.246 211 G C 1.039 176.022 174.900 0.139 0.000 0.984 211 G CA 0.657 45.824 45.100 0.112 0.000 0.633 211 G HN 0.376 nan 8.290 nan 0.000 0.525 212 T N -0.357 114.278 114.554 0.134 0.000 2.777 212 T HA -0.092 4.255 4.350 -0.006 0.000 0.266 212 T C 1.791 176.592 174.700 0.169 0.000 1.040 212 T CA 1.827 64.000 62.100 0.121 0.000 1.141 212 T CB -0.256 68.664 68.868 0.087 0.000 0.868 212 T HN 0.533 nan 8.240 nan 0.000 0.444 213 Y N 2.747 123.118 120.300 0.118 0.000 2.114 213 Y HA -0.282 4.264 4.550 -0.006 0.000 0.282 213 Y C 2.208 178.269 175.900 0.268 0.000 1.165 213 Y CA 1.666 59.883 58.100 0.195 0.000 1.148 213 Y CB -0.536 38.040 38.460 0.194 0.000 0.972 213 Y HN 0.131 nan 8.280 nan 0.000 0.504 214 N N 0.250 119.156 118.700 0.343 0.000 2.094 214 N HA -0.178 4.558 4.740 -0.006 0.000 0.191 214 N C 1.607 177.246 175.510 0.214 0.000 1.023 214 N CA 1.787 54.991 53.050 0.256 0.000 0.857 214 N CB -0.298 38.305 38.487 0.194 0.000 1.013 214 N HN 0.457 nan 8.380 nan 0.000 0.426 215 E N 0.284 120.580 120.200 0.159 0.000 2.112 215 E HA 0.012 4.358 4.350 -0.006 0.000 0.190 215 E C 2.178 178.852 176.600 0.123 0.000 0.979 215 E CA 0.299 56.772 56.400 0.122 0.000 0.814 215 E CB -0.174 29.571 29.700 0.075 0.000 0.762 215 E HN 0.463 nan 8.360 nan 0.000 0.460 216 I N 0.309 120.950 120.570 0.119 0.000 2.179 216 I HA -0.307 3.859 4.170 -0.006 0.000 0.242 216 I C 2.496 178.855 176.117 0.404 0.000 1.088 216 I CA 1.337 62.720 61.300 0.138 0.000 1.357 216 I CB -0.469 37.486 38.000 -0.075 0.000 1.051 216 I HN 0.039 nan 8.210 nan 0.000 0.409 217 Y N 1.941 122.442 120.300 0.334 0.000 2.070 217 Y HA -0.341 4.204 4.550 -0.008 0.000 0.280 217 Y C 2.735 178.905 175.900 0.449 0.000 1.148 217 Y CA 2.116 60.584 58.100 0.613 0.000 1.125 217 Y CB -0.305 38.354 38.460 0.333 0.000 0.975 217 Y HN -0.041 nan 8.280 nan 0.000 0.492 218 K N 0.604 121.324 120.400 0.533 0.000 2.107 218 K HA -0.327 3.990 4.320 -0.006 0.000 0.211 218 K C 2.343 179.005 176.600 0.104 0.000 1.049 218 K CA 2.251 58.722 56.287 0.307 0.000 0.927 218 K CB -0.317 32.307 32.500 0.206 0.000 0.714 218 K HN 0.308 nan 8.250 nan 0.000 0.452 219 K N -0.698 119.703 120.400 0.003 0.000 2.032 219 K HA -0.187 4.129 4.320 -0.006 0.000 0.209 219 K C 1.620 177.912 176.600 -0.513 0.000 1.048 219 K CA 2.003 58.107 56.287 -0.305 0.000 0.927 219 K CB -0.164 32.068 32.500 -0.448 0.000 0.712 219 K HN 0.326 nan 8.250 nan 0.000 0.441 220 W N -1.212 119.999 121.300 -0.149 0.000 2.704 220 W HA 0.135 4.791 4.660 -0.006 0.000 0.266 220 W C 1.255 177.329 176.519 -0.742 0.000 1.266 220 W CA -0.307 56.755 57.345 -0.471 0.000 1.377 220 W CB 0.274 29.333 29.460 -0.668 0.000 1.082 220 W HN -0.014 nan 8.180 nan 0.000 0.608 221 F N -1.019 118.932 119.950 0.001 0.000 2.724 221 F HA 0.400 4.925 4.527 -0.003 0.000 0.306 221 F C 1.894 177.712 175.800 0.030 0.000 1.100 221 F CA 0.620 58.585 58.000 -0.059 0.000 1.255 221 F CB 0.173 38.971 39.000 -0.336 0.000 1.072 221 F HN -0.037 nan 8.300 nan 0.000 0.589 222 G N 0.746 109.640 108.800 0.156 0.000 2.175 222 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.244 222 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.244 222 G C 0.254 175.252 174.900 0.164 0.000 0.982 222 G CA 0.316 45.488 45.100 0.120 0.000 0.641 222 G HN 0.474 nan 8.290 nan 0.000 0.527 223 T N -1.853 112.862 114.554 0.269 0.000 2.787 223 T HA 0.644 4.990 4.350 -0.006 0.000 0.297 223 T C -0.412 174.507 174.700 0.366 0.000 1.221 223 T CA -0.663 61.589 62.100 0.252 0.000 1.006 223 T CB 2.130 71.123 68.868 0.208 0.000 1.328 223 T HN 0.251 nan 8.240 nan 0.000 0.509 224 E N 0.994 121.332 120.200 0.230 0.000 2.425 224 E HA 0.107 4.453 4.350 -0.006 0.000 0.258 224 E C -1.617 174.990 176.600 0.012 0.000 1.151 224 E CA -1.347 55.147 56.400 0.156 0.000 0.958 224 E CB 0.106 29.857 29.700 0.085 0.000 0.968 224 E HN 0.368 nan 8.360 nan 0.000 0.451 225 P HA -0.141 nan 4.420 nan 0.000 0.212 225 P C -0.032 177.166 177.300 -0.170 0.000 1.180 225 P CA 1.496 64.296 63.100 -0.500 0.000 0.902 225 P CB 0.110 31.545 31.700 -0.442 0.000 0.778 226 K N 0.000 120.344 120.400 -0.093 0.000 2.780 226 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 226 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 226 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543