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 2btr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAX DATA SEQUENCE XXXXXXXXXX XEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.140 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 E N 1.018 121.189 120.200 -0.048 0.000 2.136 2 E HA -0.194 4.159 4.350 0.005 0.000 0.202 2 E C 0.943 177.480 176.600 -0.104 0.000 1.019 2 E CA 2.223 58.586 56.400 -0.062 0.000 0.819 2 E CB -0.175 29.488 29.700 -0.062 0.000 0.739 2 E HN 0.510 nan 8.360 nan 0.000 0.458 3 N N -0.575 118.024 118.700 -0.168 0.000 2.467 3 N HA 0.023 4.766 4.740 0.005 0.000 0.184 3 N C -0.543 174.575 175.510 -0.653 0.000 1.106 3 N CA 0.476 53.279 53.050 -0.411 0.000 0.892 3 N CB 0.322 38.477 38.487 -0.554 0.000 0.969 3 N HN 0.068 nan 8.380 nan 0.000 0.454 4 F N 0.443 120.334 119.950 -0.099 0.000 2.532 4 F HA 0.320 4.850 4.527 0.005 0.000 0.321 4 F C 0.437 176.176 175.800 -0.100 0.000 1.089 4 F CA -1.040 56.904 58.000 -0.093 0.000 0.926 4 F CB 1.690 40.630 39.000 -0.100 0.000 1.168 4 F HN -0.254 nan 8.300 nan 0.000 0.459 5 Q N 3.890 123.739 119.800 0.082 0.000 2.325 5 Q HA 0.348 4.692 4.340 0.005 0.000 0.262 5 Q C -1.100 174.897 176.000 -0.005 0.000 0.968 5 Q CA -0.819 54.988 55.803 0.007 0.000 0.877 5 Q CB 1.224 29.953 28.738 -0.016 0.000 1.253 5 Q HN 0.637 nan 8.270 nan 0.000 0.448 6 K N 2.421 122.775 120.400 -0.076 0.000 2.401 6 K HA 0.075 4.398 4.320 0.005 0.000 0.278 6 K C 0.358 176.925 176.600 -0.056 0.000 1.018 6 K CA -0.233 55.977 56.287 -0.128 0.000 0.981 6 K CB 1.279 33.571 32.500 -0.347 0.000 0.933 6 K HN 0.493 nan 8.250 nan 0.000 0.477 7 V N 2.110 122.016 119.914 -0.014 0.000 2.627 7 V HA -0.016 4.107 4.120 0.005 0.000 0.239 7 V C 0.228 176.347 176.094 0.042 0.000 1.077 7 V CA 0.894 63.192 62.300 -0.003 0.000 1.103 7 V CB -0.061 31.738 31.823 -0.039 0.000 0.802 7 V HN 0.947 nan 8.190 nan 0.000 0.482 8 E N -0.503 119.759 120.200 0.103 0.000 2.401 8 E HA 0.347 4.700 4.350 0.005 0.000 0.280 8 E C -1.215 175.542 176.600 0.261 0.000 1.039 8 E CA -0.903 55.589 56.400 0.154 0.000 0.814 8 E CB 1.919 31.675 29.700 0.093 0.000 1.275 8 E HN 0.042 nan 8.360 nan 0.000 0.448 9 K N 1.961 122.488 120.400 0.212 0.000 2.316 9 K HA 0.247 4.570 4.320 0.005 0.000 0.289 9 K C 0.648 177.243 176.600 -0.008 0.000 1.070 9 K CA -0.152 56.151 56.287 0.027 0.000 0.928 9 K CB 0.475 32.944 32.500 -0.052 0.000 1.039 9 K HN 0.525 nan 8.250 nan 0.000 0.480 10 I N 2.225 122.777 120.570 -0.030 0.000 2.233 10 I HA -0.055 4.119 4.170 0.005 0.000 0.243 10 I C 1.247 177.328 176.117 -0.060 0.000 1.093 10 I CA 1.084 62.380 61.300 -0.007 0.000 1.380 10 I CB 0.064 38.076 38.000 0.020 0.000 1.067 10 I HN 0.824 nan 8.210 nan 0.000 0.413 11 G N -0.175 108.553 108.800 -0.120 0.000 2.428 11 G HA2 0.403 4.367 3.960 0.005 0.000 0.304 11 G HA3 0.403 4.367 3.960 0.005 0.000 0.304 11 G C -1.671 173.134 174.900 -0.157 0.000 1.303 11 G CA -0.589 44.438 45.100 -0.122 0.000 0.825 11 G HN 0.085 nan 8.290 nan 0.000 0.484 12 E N -1.268 118.850 120.200 -0.136 0.000 2.308 12 E HA 0.582 4.935 4.350 0.005 0.000 0.275 12 E C -0.340 176.174 176.600 -0.142 0.000 0.890 12 E CA -0.798 55.521 56.400 -0.135 0.000 0.754 12 E CB 2.571 32.208 29.700 -0.106 0.000 1.207 12 E HN 0.813 nan 8.360 nan 0.000 0.426 13 G N -0.049 108.658 108.800 -0.156 0.000 2.630 13 G HA2 0.351 4.314 3.960 0.005 0.000 0.296 13 G HA3 0.351 4.314 3.960 0.005 0.000 0.296 13 G C 0.857 175.638 174.900 -0.198 0.000 1.285 13 G CA -0.237 44.732 45.100 -0.218 0.000 0.958 13 G HN 0.506 nan 8.290 nan 0.000 0.479 14 T N -0.578 113.816 114.554 -0.268 0.000 2.536 14 T HA -0.344 4.009 4.350 0.005 0.000 0.263 14 T C 1.850 176.531 174.700 -0.032 0.000 1.115 14 T CA 2.615 64.615 62.100 -0.167 0.000 1.180 14 T CB -0.730 68.016 68.868 -0.202 0.000 0.864 14 T HN 0.496 nan 8.240 nan 0.000 0.419 15 Y N 2.261 122.543 120.300 -0.030 0.000 2.177 15 Y HA 0.566 5.120 4.550 0.005 0.000 0.291 15 Y C 1.954 177.833 175.900 -0.035 0.000 1.117 15 Y CA -0.462 57.620 58.100 -0.030 0.000 1.114 15 Y CB -1.113 37.332 38.460 -0.026 0.000 1.017 15 Y HN 0.616 nan 8.280 nan 0.000 0.505 16 G N -0.613 108.205 108.800 0.031 0.000 3.021 16 G HA2 0.522 4.485 3.960 0.005 0.000 0.290 16 G HA3 0.522 4.485 3.960 0.005 0.000 0.290 16 G C -1.708 173.152 174.900 -0.066 0.000 1.291 16 G CA -0.422 44.678 45.100 0.000 0.000 0.834 16 G HN 0.058 nan 8.290 nan 0.000 0.564 17 V N -0.583 119.293 119.914 -0.064 0.000 2.667 17 V HA 0.729 4.852 4.120 0.005 0.000 0.308 17 V C -0.800 175.185 176.094 -0.182 0.000 1.048 17 V CA -0.611 61.596 62.300 -0.155 0.000 0.928 17 V CB 1.889 33.595 31.823 -0.195 0.000 1.004 17 V HN 0.552 nan 8.190 nan 0.000 0.444 18 V N 6.699 126.446 119.914 -0.277 0.000 2.448 18 V HA 0.527 4.651 4.120 0.005 0.000 0.295 18 V C -1.163 174.764 176.094 -0.278 0.000 1.025 18 V CA -0.611 61.589 62.300 -0.166 0.000 0.859 18 V CB 1.449 33.214 31.823 -0.096 0.000 0.988 18 V HN 0.822 nan 8.190 nan 0.000 0.431 19 Y N 2.432 122.769 120.300 0.061 0.000 2.429 19 Y HA 0.467 5.021 4.550 0.006 0.000 0.342 19 Y C 0.386 176.320 175.900 0.058 0.000 1.004 19 Y CA -0.756 57.374 58.100 0.050 0.000 1.075 19 Y CB 1.938 40.419 38.460 0.036 0.000 1.214 19 Y HN 0.498 nan 8.280 nan 0.000 0.455 20 K N 2.298 122.828 120.400 0.216 0.000 2.350 20 K HA 0.680 5.003 4.320 0.005 0.000 0.279 20 K C -0.987 175.628 176.600 0.025 0.000 1.027 20 K CA -0.039 56.282 56.287 0.056 0.000 0.969 20 K CB 0.357 32.808 32.500 -0.081 0.000 0.954 20 K HN 0.803 nan 8.250 nan 0.000 0.474 21 A N 3.970 126.769 122.820 -0.036 0.000 2.587 21 A HA 0.499 4.823 4.320 0.005 0.000 0.293 21 A C -1.503 176.102 177.584 0.035 0.000 1.087 21 A CA -0.895 51.151 52.037 0.015 0.000 0.692 21 A CB 1.483 20.506 19.000 0.037 0.000 1.291 21 A HN 0.829 nan 8.150 nan 0.000 0.407 22 R N 1.423 121.973 120.500 0.083 0.000 2.494 22 R HA 0.361 4.704 4.340 0.005 0.000 0.305 22 R C -1.088 175.287 176.300 0.126 0.000 0.959 22 R CA -0.664 55.480 56.100 0.075 0.000 0.864 22 R CB 1.030 31.330 30.300 0.000 0.000 1.159 22 R HN 0.755 nan 8.270 nan 0.000 0.446 23 N N 3.161 121.911 118.700 0.083 0.000 2.420 23 N HA 0.007 4.750 4.740 0.005 0.000 0.262 23 N C -0.037 175.375 175.510 -0.162 0.000 1.144 23 N CA 0.278 53.222 53.050 -0.176 0.000 0.952 23 N CB 1.179 39.585 38.487 -0.136 0.000 1.081 23 N HN 0.599 nan 8.380 nan 0.000 0.480 24 K N 2.692 122.963 120.400 -0.214 0.000 2.362 24 K HA -0.049 4.274 4.320 0.005 0.000 0.200 24 K C 1.202 177.723 176.600 -0.132 0.000 1.046 24 K CA 0.839 57.040 56.287 -0.143 0.000 0.952 24 K CB 0.228 32.645 32.500 -0.137 0.000 0.753 24 K HN 0.444 nan 8.250 nan 0.000 0.466 25 L N 0.158 121.278 121.223 -0.172 0.000 1.972 25 L HA -0.114 4.229 4.340 0.005 0.000 0.209 25 L C 2.522 179.340 176.870 -0.087 0.000 1.125 25 L CA 1.600 56.364 54.840 -0.128 0.000 0.784 25 L CB -1.069 40.900 42.059 -0.151 0.000 0.902 25 L HN 0.168 nan 8.230 nan 0.000 0.444 26 T N -1.970 112.537 114.554 -0.080 0.000 2.946 26 T HA -0.044 4.309 4.350 0.005 0.000 0.271 26 T C 1.533 176.217 174.700 -0.026 0.000 1.104 26 T CA 0.799 62.875 62.100 -0.039 0.000 1.114 26 T CB -0.683 68.175 68.868 -0.016 0.000 0.867 26 T HN 0.678 nan 8.240 nan 0.000 0.513 27 G N 0.961 109.738 108.800 -0.037 0.000 2.184 27 G HA2 -0.308 3.656 3.960 0.005 0.000 0.264 27 G HA3 -0.308 3.656 3.960 0.005 0.000 0.264 27 G C -0.140 174.758 174.900 -0.004 0.000 0.975 27 G CA 0.325 45.411 45.100 -0.023 0.000 0.642 27 G HN 0.775 nan 8.290 nan 0.000 0.536 28 E N 0.098 120.305 120.200 0.011 0.000 2.384 28 E HA 0.389 4.742 4.350 0.005 0.000 0.266 28 E C 0.200 176.829 176.600 0.049 0.000 1.012 28 E CA -0.373 56.053 56.400 0.043 0.000 0.901 28 E CB 0.755 30.498 29.700 0.072 0.000 0.967 28 E HN 0.098 nan 8.360 nan 0.000 0.435 29 V N 5.892 125.818 119.914 0.020 0.000 2.383 29 V HA 0.259 4.382 4.120 0.005 0.000 0.275 29 V C 0.172 176.265 176.094 -0.002 0.000 1.036 29 V CA -0.241 62.023 62.300 -0.058 0.000 0.889 29 V CB 0.893 32.619 31.823 -0.162 0.000 0.985 29 V HN 0.514 nan 8.190 nan 0.000 0.459 30 V N 2.548 122.469 119.914 0.012 0.000 3.167 30 V HA 1.034 5.157 4.120 0.005 0.000 0.310 30 V C -0.233 175.944 176.094 0.138 0.000 1.207 30 V CA -1.058 61.316 62.300 0.123 0.000 1.059 30 V CB 2.063 33.958 31.823 0.120 0.000 1.079 30 V HN 0.942 nan 8.190 nan 0.000 0.446 31 A N 1.702 124.677 122.820 0.258 0.000 2.288 31 A HA 0.853 5.177 4.320 0.005 0.000 0.320 31 A C -1.018 176.685 177.584 0.199 0.000 1.217 31 A CA -0.497 51.702 52.037 0.271 0.000 0.840 31 A CB 0.906 20.095 19.000 0.315 0.000 1.179 31 A HN 0.974 nan 8.150 nan 0.000 0.504 32 L N 2.092 123.398 121.223 0.139 0.000 2.282 32 L HA 0.471 4.814 4.340 0.005 0.000 0.288 32 L C 0.234 177.232 176.870 0.213 0.000 1.033 32 L CA 0.057 54.959 54.840 0.103 0.000 0.807 32 L CB 1.469 43.530 42.059 0.002 0.000 1.209 32 L HN 0.713 nan 8.230 nan 0.000 0.423 33 K N 4.111 124.653 120.400 0.236 0.000 2.339 33 K HA 0.427 4.750 4.320 0.005 0.000 0.264 33 K C -0.821 175.873 176.600 0.156 0.000 0.986 33 K CA -0.771 55.641 56.287 0.209 0.000 0.866 33 K CB 0.784 33.467 32.500 0.305 0.000 1.103 33 K HN 0.545 nan 8.250 nan 0.000 0.441 34 K N 5.099 125.564 120.400 0.109 0.000 2.213 34 K HA 0.380 4.704 4.320 0.005 0.000 0.270 34 K C -0.953 175.612 176.600 -0.059 0.000 1.002 34 K CA -0.498 55.758 56.287 -0.051 0.000 0.868 34 K CB 0.989 33.494 32.500 0.009 0.000 1.093 34 K HN 0.418 nan 8.250 nan 0.000 0.454 48 A N 2.100 124.884 122.820 -0.061 0.000 1.933 48 A HA 0.135 4.458 4.320 0.005 0.000 0.218 48 A C 2.208 179.750 177.584 -0.070 0.000 1.175 48 A CA 1.417 53.406 52.037 -0.080 0.000 0.628 48 A CB -0.640 18.288 19.000 -0.121 0.000 0.814 48 A HN 0.483 nan 8.150 nan 0.000 0.444 49 I N -0.304 120.224 120.570 -0.069 0.000 2.151 49 I HA -0.242 3.931 4.170 0.005 0.000 0.243 49 I C 2.550 178.655 176.117 -0.020 0.000 1.080 49 I CA 1.782 63.055 61.300 -0.045 0.000 1.339 49 I CB -1.330 36.664 38.000 -0.010 0.000 1.039 49 I HN 0.281 nan 8.210 nan 0.000 0.409 50 R N 0.440 120.932 120.500 -0.014 0.000 2.092 50 R HA -0.100 4.244 4.340 0.005 0.000 0.231 50 R C 2.238 178.533 176.300 -0.008 0.000 1.119 50 R CA 0.874 56.970 56.100 -0.006 0.000 0.970 50 R CB -0.232 30.066 30.300 -0.003 0.000 0.864 50 R HN 0.417 nan 8.270 nan 0.000 0.440 51 E N -0.068 120.124 120.200 -0.013 0.000 2.072 51 E HA -0.157 4.196 4.350 0.005 0.000 0.191 51 E C 1.663 178.263 176.600 -0.000 0.000 0.985 51 E CA 0.859 57.255 56.400 -0.006 0.000 0.801 51 E CB 0.072 29.765 29.700 -0.012 0.000 0.750 51 E HN 0.175 nan 8.360 nan 0.000 0.452 52 I N 0.745 121.308 120.570 -0.011 0.000 2.286 52 I HA -0.178 3.995 4.170 0.005 0.000 0.245 52 I C 2.307 178.421 176.117 -0.005 0.000 1.104 52 I CA 1.035 62.331 61.300 -0.006 0.000 1.397 52 I CB -1.162 36.822 38.000 -0.028 0.000 1.072 52 I HN -0.027 nan 8.210 nan 0.000 0.417 53 S N 1.136 116.831 115.700 -0.008 0.000 2.387 53 S HA -0.193 4.280 4.470 0.005 0.000 0.230 53 S C 1.994 176.592 174.600 -0.004 0.000 1.035 53 S CA 1.218 59.415 58.200 -0.005 0.000 1.014 53 S CB -0.485 62.714 63.200 -0.001 0.000 0.836 53 S HN 0.341 nan 8.310 nan 0.000 0.466 54 L N 1.466 122.687 121.223 -0.003 0.000 2.141 54 L HA 0.065 4.408 4.340 0.005 0.000 0.209 54 L C 1.852 178.720 176.870 -0.004 0.000 1.094 54 L CA 1.406 56.242 54.840 -0.007 0.000 0.763 54 L CB -0.447 41.609 42.059 -0.005 0.000 0.908 54 L HN 0.280 nan 8.230 nan 0.000 0.437 55 L N -0.927 120.306 121.223 0.016 0.000 2.141 55 L HA -0.200 4.143 4.340 0.005 0.000 0.209 55 L C 2.380 179.269 176.870 0.031 0.000 1.094 55 L CA 1.076 55.938 54.840 0.037 0.000 0.763 55 L CB -0.513 41.593 42.059 0.078 0.000 0.908 55 L HN 0.213 nan 8.230 nan 0.000 0.437 56 K N 0.184 120.590 120.400 0.011 0.000 2.281 56 K HA -0.180 4.143 4.320 0.005 0.000 0.203 56 K C 1.544 178.148 176.600 0.008 0.000 1.046 56 K CA 1.199 57.489 56.287 0.004 0.000 0.938 56 K CB -0.051 32.444 32.500 -0.009 0.000 0.737 56 K HN 0.420 nan 8.250 nan 0.000 0.458 57 E N 0.321 120.521 120.200 0.000 0.000 2.472 57 E HA -0.006 4.347 4.350 0.005 0.000 0.196 57 E C -0.190 176.416 176.600 0.009 0.000 1.033 57 E CA -0.161 56.236 56.400 -0.005 0.000 0.886 57 E CB 0.327 30.011 29.700 -0.027 0.000 0.944 57 E HN 0.034 nan 8.360 nan 0.000 0.492 58 L N 2.502 123.740 121.223 0.025 0.000 2.384 58 L HA 0.145 4.488 4.340 0.005 0.000 0.258 58 L C -1.069 175.888 176.870 0.145 0.000 1.266 58 L CA 0.309 55.211 54.840 0.105 0.000 1.162 58 L CB -0.634 41.442 42.059 0.029 0.000 1.375 58 L HN -0.113 nan 8.230 nan 0.000 0.420 59 N N 2.420 121.187 118.700 0.111 0.000 2.425 59 N HA 0.402 5.146 4.740 0.005 0.000 0.268 59 N C -1.058 174.290 175.510 -0.270 0.000 0.991 59 N CA -0.594 52.436 53.050 -0.033 0.000 0.931 59 N CB 0.741 39.214 38.487 -0.024 0.000 1.130 59 N HN 0.402 nan 8.380 nan 0.000 0.493 60 H N 2.159 120.984 119.070 -0.409 0.000 3.046 60 H HA 0.214 4.773 4.556 0.005 0.000 0.363 60 H C -2.307 172.853 175.328 -0.281 0.000 1.203 60 H CA -1.724 53.986 56.048 -0.563 0.000 1.169 60 H CB 2.397 31.600 29.762 -0.931 0.000 1.851 60 H HN 0.324 nan 8.280 nan 0.000 0.546 61 P HA -0.039 nan 4.420 nan 0.000 0.221 61 P C -0.001 177.287 177.300 -0.020 0.000 1.145 61 P CA 1.238 64.203 63.100 -0.224 0.000 0.795 61 P CB 0.253 31.779 31.700 -0.289 0.000 0.775 62 N N -1.037 117.796 118.700 0.222 0.000 2.273 62 N HA 0.232 4.975 4.740 0.005 0.000 0.231 62 N C -0.197 175.369 175.510 0.093 0.000 1.134 62 N CA -0.079 53.059 53.050 0.147 0.000 0.856 62 N CB 0.165 38.734 38.487 0.137 0.000 1.068 62 N HN 0.130 nan 8.380 nan 0.000 0.510 63 I N 0.723 121.343 120.570 0.083 0.000 2.466 63 I HA 0.242 4.415 4.170 0.005 0.000 0.289 63 I C -0.247 175.916 176.117 0.076 0.000 1.026 63 I CA -1.178 60.170 61.300 0.080 0.000 1.078 63 I CB 2.287 40.301 38.000 0.022 0.000 1.249 63 I HN -0.226 nan 8.210 nan 0.000 0.429 64 V N 6.188 126.154 119.914 0.088 0.000 2.493 64 V HA -0.060 4.063 4.120 0.005 0.000 0.292 64 V C 0.687 176.893 176.094 0.186 0.000 1.016 64 V CA 0.003 62.355 62.300 0.086 0.000 1.097 64 V CB 0.244 32.068 31.823 0.001 0.000 0.947 64 V HN 0.663 nan 8.190 nan 0.000 0.479 65 K N 4.629 125.125 120.400 0.161 0.000 2.416 65 K HA 0.154 4.477 4.320 0.005 0.000 0.283 65 K C -0.416 176.324 176.600 0.233 0.000 1.037 65 K CA -0.610 55.769 56.287 0.154 0.000 0.995 65 K CB 0.418 32.972 32.500 0.090 0.000 0.938 65 K HN 0.530 nan 8.250 nan 0.000 0.475 66 L N 6.917 128.238 121.223 0.164 0.000 2.325 66 L HA 0.111 4.454 4.340 0.005 0.000 0.284 66 L C 0.495 177.325 176.870 -0.066 0.000 1.089 66 L CA 0.369 55.182 54.840 -0.045 0.000 0.836 66 L CB 0.499 42.517 42.059 -0.068 0.000 1.184 66 L HN 0.838 nan 8.230 nan 0.000 0.444 67 L N 3.144 124.311 121.223 -0.093 0.000 2.095 67 L HA 0.190 4.534 4.340 0.005 0.000 0.204 67 L C 0.239 177.088 176.870 -0.036 0.000 1.080 67 L CA 0.667 55.492 54.840 -0.026 0.000 0.759 67 L CB -0.075 41.996 42.059 0.020 0.000 0.914 67 L HN 0.627 nan 8.230 nan 0.000 0.439 68 D N -1.923 118.424 120.400 -0.088 0.000 2.648 68 D HA 0.366 5.009 4.640 0.005 0.000 0.244 68 D C -1.457 174.792 176.300 -0.084 0.000 1.244 68 D CA -0.227 53.747 54.000 -0.044 0.000 0.772 68 D CB 3.536 44.355 40.800 0.030 0.000 1.379 68 D HN -0.370 nan 8.370 nan 0.000 0.428 69 V N 1.732 121.630 119.914 -0.027 0.000 2.531 69 V HA 0.519 4.642 4.120 0.005 0.000 0.301 69 V C -0.173 175.959 176.094 0.062 0.000 1.034 69 V CA -0.584 61.711 62.300 -0.008 0.000 0.865 69 V CB 1.763 33.578 31.823 -0.014 0.000 0.995 69 V HN 0.383 nan 8.190 nan 0.000 0.424 70 I N 4.247 124.889 120.570 0.120 0.000 2.420 70 I HA 0.387 4.560 4.170 0.005 0.000 0.282 70 I C -0.185 176.102 176.117 0.283 0.000 1.019 70 I CA -0.252 61.163 61.300 0.192 0.000 1.130 70 I CB 1.001 39.118 38.000 0.195 0.000 1.262 70 I HN 0.681 nan 8.210 nan 0.000 0.454 71 H N 5.585 124.718 119.070 0.105 0.000 2.489 71 H HA 0.549 5.108 4.556 0.006 0.000 0.322 71 H C -0.988 174.402 175.328 0.103 0.000 1.091 71 H CA -0.205 55.895 56.048 0.086 0.000 1.291 71 H CB 1.110 30.896 29.762 0.041 0.000 1.436 71 H HN 0.485 nan 8.280 nan 0.000 0.480 72 T N 4.390 119.074 114.554 0.216 0.000 4.391 72 T HA 0.001 4.355 4.350 0.005 0.000 0.384 72 T C -0.679 174.101 174.700 0.132 0.000 1.000 72 T CA -0.530 61.634 62.100 0.107 0.000 1.038 72 T CB 0.582 69.558 68.868 0.181 0.000 1.175 72 T HN 0.896 nan 8.240 nan 0.000 0.466 73 E N 3.564 123.784 120.200 0.032 0.000 2.596 73 E HA -0.188 4.166 4.350 0.005 0.000 0.272 73 E C 0.482 177.126 176.600 0.072 0.000 1.039 73 E CA 1.245 57.676 56.400 0.052 0.000 0.804 73 E CB -1.768 27.984 29.700 0.087 0.000 1.373 73 E HN 0.719 nan 8.360 nan 0.000 0.404 74 N N -1.209 117.546 118.700 0.091 0.000 2.732 74 N HA -0.232 4.511 4.740 0.005 0.000 0.250 74 N C -0.695 174.884 175.510 0.114 0.000 1.097 74 N CA 1.903 55.048 53.050 0.158 0.000 0.812 74 N CB -0.535 38.004 38.487 0.085 0.000 1.148 74 N HN 0.527 nan 8.380 nan 0.000 0.572 75 K N 0.332 120.793 120.400 0.103 0.000 2.118 75 K HA 0.538 4.861 4.320 0.005 0.000 0.254 75 K C -0.235 176.324 176.600 -0.068 0.000 0.961 75 K CA -0.753 55.498 56.287 -0.059 0.000 0.876 75 K CB 1.987 34.399 32.500 -0.145 0.000 1.077 75 K HN -0.050 nan 8.250 nan 0.000 0.440 76 L N 2.559 123.619 121.223 -0.271 0.000 2.356 76 L HA 0.394 4.737 4.340 0.005 0.000 0.277 76 L C -1.758 174.904 176.870 -0.347 0.000 0.996 76 L CA -0.493 54.223 54.840 -0.207 0.000 0.822 76 L CB 1.001 42.943 42.059 -0.194 0.000 1.256 76 L HN 0.456 nan 8.230 nan 0.000 0.413 77 Y N 5.228 125.539 120.300 0.019 0.000 2.341 77 Y HA 0.592 5.145 4.550 0.005 0.000 0.338 77 Y C -0.471 175.388 175.900 -0.068 0.000 0.965 77 Y CA -0.763 57.331 58.100 -0.010 0.000 1.108 77 Y CB 1.584 40.029 38.460 -0.024 0.000 1.180 77 Y HN 0.312 nan 8.280 nan 0.000 0.458 78 L N 4.566 125.813 121.223 0.039 0.000 2.307 78 L HA 0.612 4.955 4.340 0.005 0.000 0.284 78 L C -0.801 175.897 176.870 -0.288 0.000 1.023 78 L CA -1.158 53.569 54.840 -0.187 0.000 0.810 78 L CB 1.564 43.481 42.059 -0.237 0.000 1.231 78 L HN 0.342 nan 8.230 nan 0.000 0.423 79 V N 3.726 123.406 119.914 -0.390 0.000 2.347 79 V HA 0.431 4.555 4.120 0.005 0.000 0.280 79 V C -0.330 175.559 176.094 -0.342 0.000 1.021 79 V CA -0.313 61.820 62.300 -0.279 0.000 0.847 79 V CB 1.253 32.963 31.823 -0.189 0.000 0.990 79 V HN 0.416 nan 8.190 nan 0.000 0.444 80 F N 1.558 121.521 119.950 0.022 0.000 2.523 80 F HA 0.443 4.973 4.527 0.005 0.000 0.329 80 F C 0.714 176.556 175.800 0.070 0.000 1.061 80 F CA -0.821 57.207 58.000 0.047 0.000 0.967 80 F CB 1.342 40.369 39.000 0.045 0.000 1.218 80 F HN 0.507 nan 8.300 nan 0.000 0.480 81 E N 1.794 122.171 120.200 0.295 0.000 2.502 81 E HA -0.053 4.301 4.350 0.005 0.000 0.261 81 E C -1.359 175.373 176.600 0.220 0.000 0.974 81 E CA -0.137 56.389 56.400 0.210 0.000 0.936 81 E CB 0.510 30.298 29.700 0.147 0.000 0.926 81 E HN 0.469 nan 8.360 nan 0.000 0.459 82 F N 4.947 124.921 119.950 0.040 0.000 2.408 82 F HA 0.404 4.935 4.527 0.006 0.000 0.344 82 F C -1.259 174.504 175.800 -0.061 0.000 1.112 82 F CA -0.641 57.341 58.000 -0.029 0.000 1.096 82 F CB 0.586 39.544 39.000 -0.070 0.000 1.129 82 F HN 0.370 nan 8.300 nan 0.000 0.486 83 L N 5.598 126.324 121.223 -0.827 0.000 2.341 83 L HA 0.344 4.688 4.340 0.005 0.000 0.267 83 L C 0.277 176.490 176.870 -1.096 0.000 1.009 83 L CA -0.458 53.977 54.840 -0.676 0.000 0.819 83 L CB 1.874 43.734 42.059 -0.332 0.000 1.323 83 L HN 0.641 nan 8.230 nan 0.000 0.425 84 H N -0.654 118.109 119.070 -0.512 0.000 2.535 84 H HA 0.225 4.784 4.556 0.005 0.000 0.273 84 H C -0.107 175.097 175.328 -0.208 0.000 0.983 84 H CA 0.513 56.386 56.048 -0.293 0.000 1.238 84 H CB 0.479 30.224 29.762 -0.029 0.000 1.412 84 H HN 0.465 nan 8.280 nan 0.000 0.562 85 Q N 0.568 120.291 119.800 -0.128 0.000 2.435 85 Q HA 0.202 4.545 4.340 0.005 0.000 0.282 85 Q C -1.732 174.191 176.000 -0.128 0.000 1.020 85 Q CA -1.013 54.739 55.803 -0.085 0.000 0.820 85 Q CB 1.990 30.713 28.738 -0.026 0.000 1.436 85 Q HN 0.293 nan 8.270 nan 0.000 0.395 86 D N 1.005 121.354 120.400 -0.085 0.000 2.326 86 D HA 0.196 4.840 4.640 0.005 0.000 0.248 86 D C 0.391 176.677 176.300 -0.023 0.000 1.001 86 D CA -0.725 53.217 54.000 -0.096 0.000 0.961 86 D CB 0.977 41.713 40.800 -0.107 0.000 1.183 86 D HN 0.463 nan 8.370 nan 0.000 0.502 87 L N 0.390 121.587 121.223 -0.044 0.000 2.156 87 L HA 0.004 4.347 4.340 0.005 0.000 0.208 87 L C 2.035 178.963 176.870 0.095 0.000 1.095 87 L CA 1.552 56.423 54.840 0.052 0.000 0.770 87 L CB -0.622 41.426 42.059 -0.018 0.000 0.914 87 L HN 0.583 nan 8.230 nan 0.000 0.439 88 K N 0.174 120.590 120.400 0.026 0.000 2.009 88 K HA -0.295 4.028 4.320 0.005 0.000 0.210 88 K C 2.279 178.914 176.600 0.058 0.000 1.049 88 K CA 2.128 58.436 56.287 0.034 0.000 0.929 88 K CB -0.161 32.337 32.500 -0.004 0.000 0.714 88 K HN 0.331 nan 8.250 nan 0.000 0.440 89 K N -0.311 120.125 120.400 0.059 0.000 2.097 89 K HA -0.177 4.146 4.320 0.005 0.000 0.206 89 K C 2.080 178.758 176.600 0.130 0.000 1.049 89 K CA 1.443 57.775 56.287 0.075 0.000 0.933 89 K CB -0.337 32.200 32.500 0.062 0.000 0.717 89 K HN 0.119 nan 8.250 nan 0.000 0.442 90 F N 1.154 121.112 119.950 0.013 0.000 2.186 90 F HA -0.039 4.491 4.527 0.005 0.000 0.299 90 F C 1.880 177.712 175.800 0.054 0.000 1.090 90 F CA 1.321 59.343 58.000 0.038 0.000 1.307 90 F CB -0.090 38.944 39.000 0.057 0.000 1.019 90 F HN 0.010 nan 8.300 nan 0.000 0.489 91 M N -0.254 119.338 119.600 -0.013 0.000 2.132 91 M HA -0.197 4.286 4.480 0.005 0.000 0.263 91 M C 1.772 178.020 176.300 -0.087 0.000 1.065 91 M CA 1.660 56.907 55.300 -0.089 0.000 1.122 91 M CB -0.631 31.986 32.600 0.030 0.000 1.365 91 M HN 0.019 nan 8.290 nan 0.000 0.411 92 D N 0.724 121.109 120.400 -0.026 0.000 2.104 92 D HA -0.108 4.535 4.640 0.005 0.000 0.194 92 D C 1.876 178.150 176.300 -0.043 0.000 0.994 92 D CA 1.676 55.666 54.000 -0.016 0.000 0.830 92 D CB -0.179 40.629 40.800 0.013 0.000 0.959 92 D HN 0.328 nan 8.370 nan 0.000 0.452 93 A N 0.028 122.814 122.820 -0.056 0.000 2.067 93 A HA -0.039 4.284 4.320 0.005 0.000 0.219 93 A C 2.068 179.573 177.584 -0.131 0.000 1.158 93 A CA 1.039 53.039 52.037 -0.062 0.000 0.661 93 A CB -0.004 18.992 19.000 -0.007 0.000 0.801 93 A HN 0.102 nan 8.150 nan 0.000 0.452 94 S N -0.767 114.784 115.700 -0.247 0.000 2.572 94 S HA 0.395 4.868 4.470 0.005 0.000 0.228 94 S C 1.611 176.116 174.600 -0.158 0.000 0.963 94 S CA 0.309 58.344 58.200 -0.275 0.000 0.939 94 S CB 0.357 63.234 63.200 -0.538 0.000 0.804 94 S HN 0.694 nan 8.310 nan 0.000 0.480 95 A N 1.191 123.946 122.820 -0.108 0.000 2.067 95 A HA 0.195 4.518 4.320 0.005 0.000 0.217 95 A C 1.790 179.341 177.584 -0.055 0.000 1.156 95 A CA 0.675 52.668 52.037 -0.073 0.000 0.683 95 A CB -0.347 18.624 19.000 -0.050 0.000 0.808 95 A HN 0.479 nan 8.150 nan 0.000 0.455 96 L N -1.267 119.926 121.223 -0.050 0.000 2.240 96 L HA -0.048 4.295 4.340 0.005 0.000 0.211 96 L C 2.659 179.506 176.870 -0.038 0.000 1.106 96 L CA 1.764 56.582 54.840 -0.037 0.000 0.793 96 L CB -0.364 41.679 42.059 -0.028 0.000 0.927 96 L HN 0.538 nan 8.230 nan 0.000 0.446 97 T N -1.489 113.037 114.554 -0.047 0.000 3.018 97 T HA 0.284 4.637 4.350 0.005 0.000 0.246 97 T C 0.822 175.495 174.700 -0.046 0.000 1.026 97 T CA 0.646 62.721 62.100 -0.041 0.000 1.081 97 T CB 0.196 69.041 68.868 -0.038 0.000 0.970 97 T HN 0.462 nan 8.240 nan 0.000 0.475 98 G N 1.419 110.180 108.800 -0.064 0.000 2.767 98 G HA2 -0.121 3.842 3.960 0.005 0.000 0.686 98 G HA3 -0.121 3.842 3.960 0.005 0.000 0.686 98 G C -0.503 174.359 174.900 -0.063 0.000 1.213 98 G CA -0.451 44.613 45.100 -0.060 0.000 0.803 98 G HN 0.620 nan 8.290 nan 0.000 0.603 99 I N 3.439 123.971 120.570 -0.063 0.000 2.668 99 I HA 0.091 4.264 4.170 0.005 0.000 0.285 99 I C -1.299 174.829 176.117 0.018 0.000 1.168 99 I CA -1.144 60.144 61.300 -0.020 0.000 1.424 99 I CB 0.509 38.541 38.000 0.054 0.000 1.377 99 I HN 0.271 nan 8.210 nan 0.000 0.560 100 P HA -0.066 nan 4.420 nan 0.000 0.266 100 P C 0.543 177.856 177.300 0.021 0.000 1.195 100 P CA -0.232 62.876 63.100 0.014 0.000 0.768 100 P CB 0.661 32.365 31.700 0.007 0.000 0.838 101 L N 6.233 127.474 121.223 0.030 0.000 2.079 101 L HA -0.075 4.268 4.340 0.005 0.000 0.210 101 L C -0.978 175.904 176.870 0.020 0.000 1.081 101 L CA 2.403 57.279 54.840 0.061 0.000 0.752 101 L CB -1.934 40.169 42.059 0.073 0.000 0.896 101 L HN 0.361 nan 8.230 nan 0.000 0.433 102 P HA -0.155 nan 4.420 nan 0.000 0.218 102 P C 1.884 179.132 177.300 -0.086 0.000 1.149 102 P CA 1.045 64.105 63.100 -0.066 0.000 0.817 102 P CB -0.071 31.590 31.700 -0.065 0.000 0.785 103 L N -0.668 120.490 121.223 -0.107 0.000 2.056 103 L HA -0.073 4.271 4.340 0.005 0.000 0.207 103 L C 2.224 178.933 176.870 -0.267 0.000 1.078 103 L CA 1.557 56.241 54.840 -0.260 0.000 0.749 103 L CB -1.208 40.691 42.059 -0.265 0.000 0.901 103 L HN -0.149 nan 8.230 nan 0.000 0.433 104 I N -0.354 120.193 120.570 -0.039 0.000 2.151 104 I HA -0.378 3.795 4.170 0.005 0.000 0.243 104 I C 2.566 178.784 176.117 0.169 0.000 1.080 104 I CA 1.843 63.225 61.300 0.137 0.000 1.339 104 I CB -0.455 37.690 38.000 0.241 0.000 1.039 104 I HN 0.326 nan 8.210 nan 0.000 0.409 105 K N 0.533 121.006 120.400 0.121 0.000 2.057 105 K HA -0.209 4.114 4.320 0.005 0.000 0.207 105 K C 2.368 179.081 176.600 0.189 0.000 1.049 105 K CA 1.790 58.157 56.287 0.133 0.000 0.931 105 K CB -0.109 32.302 32.500 -0.147 0.000 0.714 105 K HN 0.138 nan 8.250 nan 0.000 0.440 106 S N -0.465 115.272 115.700 0.062 0.000 2.356 106 S HA -0.159 4.314 4.470 0.005 0.000 0.223 106 S C 1.906 176.651 174.600 0.242 0.000 1.032 106 S CA 1.001 59.253 58.200 0.087 0.000 1.005 106 S CB -0.380 62.805 63.200 -0.025 0.000 0.867 106 S HN 0.397 nan 8.310 nan 0.000 0.449 107 Y N 1.127 121.484 120.300 0.096 0.000 2.181 107 Y HA 0.004 4.557 4.550 0.005 0.000 0.288 107 Y C 2.308 178.244 175.900 0.060 0.000 1.146 107 Y CA 0.566 58.707 58.100 0.068 0.000 1.164 107 Y CB -1.284 37.221 38.460 0.075 0.000 0.982 107 Y HN 0.303 nan 8.280 nan 0.000 0.515 108 L N -0.842 120.534 121.223 0.256 0.000 2.017 108 L HA -0.217 4.126 4.340 0.005 0.000 0.208 108 L C 2.273 179.193 176.870 0.084 0.000 1.073 108 L CA 1.563 56.488 54.840 0.142 0.000 0.745 108 L CB -1.189 40.910 42.059 0.066 0.000 0.894 108 L HN 0.118 nan 8.230 nan 0.000 0.432 109 F N 0.216 120.093 119.950 -0.123 0.000 2.095 109 F HA -0.270 4.259 4.527 0.004 0.000 0.298 109 F C 2.522 178.178 175.800 -0.239 0.000 1.104 109 F CA 2.052 59.757 58.000 -0.492 0.000 1.232 109 F CB -0.348 38.352 39.000 -0.499 0.000 0.987 109 F HN 0.232 nan 8.300 nan 0.000 0.475 110 Q N -0.047 119.758 119.800 0.008 0.000 2.084 110 Q HA -0.186 4.157 4.340 0.005 0.000 0.202 110 Q C 2.346 178.285 176.000 -0.101 0.000 0.978 110 Q CA 1.852 57.633 55.803 -0.036 0.000 0.844 110 Q CB -0.317 28.471 28.738 0.082 0.000 0.898 110 Q HN 0.467 nan 8.270 nan 0.000 0.426 111 L N 0.164 121.344 121.223 -0.072 0.000 2.093 111 L HA -0.171 4.172 4.340 0.005 0.000 0.208 111 L C 2.232 179.028 176.870 -0.124 0.000 1.085 111 L CA 0.721 55.513 54.840 -0.081 0.000 0.755 111 L CB -0.321 41.707 42.059 -0.052 0.000 0.904 111 L HN 0.255 nan 8.230 nan 0.000 0.435 112 L N -0.713 120.407 121.223 -0.172 0.000 2.083 112 L HA -0.239 4.105 4.340 0.005 0.000 0.209 112 L C 2.716 179.424 176.870 -0.271 0.000 1.083 112 L CA 1.284 56.002 54.840 -0.204 0.000 0.752 112 L CB -0.448 41.463 42.059 -0.248 0.000 0.899 112 L HN 0.342 nan 8.230 nan 0.000 0.433 113 Q N -0.420 119.164 119.800 -0.360 0.000 2.050 113 Q HA -0.153 4.190 4.340 0.005 0.000 0.202 113 Q C 2.349 178.154 176.000 -0.325 0.000 0.980 113 Q CA 1.487 57.112 55.803 -0.296 0.000 0.840 113 Q CB -0.473 28.121 28.738 -0.240 0.000 0.898 113 Q HN 0.612 nan 8.270 nan 0.000 0.424 114 G N 1.018 109.609 108.800 -0.348 0.000 2.446 114 G HA2 -0.255 3.709 3.960 0.005 0.000 0.217 114 G HA3 -0.255 3.709 3.960 0.005 0.000 0.217 114 G C 1.327 176.066 174.900 -0.268 0.000 1.168 114 G CA 0.613 45.435 45.100 -0.463 0.000 0.771 114 G HN 0.126 nan 8.290 nan 0.000 0.551 115 L N 1.368 122.474 121.223 -0.194 0.000 2.046 115 L HA 0.106 4.450 4.340 0.005 0.000 0.208 115 L C 3.303 179.956 176.870 -0.361 0.000 1.077 115 L CA 1.589 56.240 54.840 -0.315 0.000 0.747 115 L CB -1.203 40.692 42.059 -0.274 0.000 0.896 115 L HN 0.305 nan 8.230 nan 0.000 0.432 116 A N -1.130 121.584 122.820 -0.177 0.000 1.917 116 A HA -0.308 4.016 4.320 0.005 0.000 0.219 116 A C 2.303 179.855 177.584 -0.054 0.000 1.182 116 A CA 1.998 53.995 52.037 -0.067 0.000 0.633 116 A CB -1.014 17.951 19.000 -0.059 0.000 0.819 116 A HN 0.420 nan 8.150 nan 0.000 0.448 117 F N 0.507 120.314 119.950 -0.238 0.000 2.051 117 F HA -0.234 4.296 4.527 0.005 0.000 0.296 117 F C 2.525 178.262 175.800 -0.105 0.000 1.122 117 F CA 1.969 59.860 58.000 -0.181 0.000 1.201 117 F CB -0.715 38.103 39.000 -0.304 0.000 0.978 117 F HN 0.307 nan 8.300 nan 0.000 0.472 118 C N 0.254 119.479 119.300 -0.125 0.000 2.429 118 C HA -0.173 4.290 4.460 0.005 0.000 0.277 118 C C 2.633 177.619 174.990 -0.007 0.000 1.262 118 C CA 1.422 60.334 59.018 -0.176 0.000 1.733 118 C CB -1.927 25.612 27.740 -0.336 0.000 2.010 118 C HN 0.569 nan 8.230 nan 0.000 0.483 119 H N 1.233 120.299 119.070 -0.007 0.000 2.387 119 H HA -0.150 4.409 4.556 0.005 0.000 0.299 119 H C 2.510 177.780 175.328 -0.098 0.000 1.099 119 H CA 1.533 57.584 56.048 0.005 0.000 1.315 119 H CB -0.097 29.691 29.762 0.043 0.000 1.380 119 H HN 0.621 nan 8.280 nan 0.000 0.513 120 S N 0.605 116.243 115.700 -0.103 0.000 2.419 120 S HA -0.189 4.284 4.470 0.005 0.000 0.235 120 S C 1.426 175.774 174.600 -0.419 0.000 1.019 120 S CA 1.139 59.167 58.200 -0.287 0.000 0.982 120 S CB -0.217 62.736 63.200 -0.411 0.000 0.789 120 S HN 0.544 nan 8.310 nan 0.000 0.490 121 H N 1.384 120.329 119.070 -0.208 0.000 2.524 121 H HA 0.348 4.908 4.556 0.006 0.000 0.280 121 H C 0.313 175.593 175.328 -0.079 0.000 1.018 121 H CA 0.204 56.139 56.048 -0.188 0.000 1.165 121 H CB 0.063 29.632 29.762 -0.321 0.000 1.411 121 H HN 0.218 nan 8.280 nan 0.000 0.569 122 R N -0.219 120.306 120.500 0.041 0.000 3.641 122 R HA -0.122 4.222 4.340 0.005 0.000 0.286 122 R C -0.714 175.652 176.300 0.109 0.000 1.153 122 R CA 0.176 56.313 56.100 0.062 0.000 0.775 122 R CB -2.744 27.575 30.300 0.032 0.000 1.215 122 R HN 0.053 nan 8.270 nan 0.000 0.474 123 V N 1.762 121.776 119.914 0.166 0.000 2.459 123 V HA 0.477 4.600 4.120 0.005 0.000 0.295 123 V C 0.897 177.253 176.094 0.436 0.000 1.029 123 V CA -0.663 61.775 62.300 0.230 0.000 0.874 123 V CB 2.334 34.247 31.823 0.150 0.000 0.985 123 V HN 0.112 nan 8.190 nan 0.000 0.438 124 L N 3.156 124.626 121.223 0.412 0.000 2.331 124 L HA 0.492 4.835 4.340 0.005 0.000 0.275 124 L C 1.114 178.205 176.870 0.368 0.000 1.022 124 L CA -0.650 54.464 54.840 0.455 0.000 0.812 124 L CB 1.740 43.979 42.059 0.300 0.000 1.257 124 L HN 0.760 nan 8.230 nan 0.000 0.435 125 H N 2.063 121.134 119.070 0.003 0.000 2.317 125 H HA 0.003 4.563 4.556 0.005 0.000 0.304 125 H C 0.957 176.221 175.328 -0.106 0.000 1.067 125 H CA 1.946 57.703 56.048 -0.486 0.000 1.352 125 H CB 0.356 29.558 29.762 -0.933 0.000 1.398 125 H HN 0.611 nan 8.280 nan 0.000 0.510 126 R N -1.851 118.780 120.500 0.219 0.000 3.606 126 R HA -0.185 4.159 4.340 0.005 0.000 0.439 126 R C -0.479 175.934 176.300 0.188 0.000 0.585 126 R CA 1.333 57.558 56.100 0.209 0.000 1.521 126 R CB -1.584 28.850 30.300 0.223 0.000 2.112 126 R HN 0.421 nan 8.270 nan 0.000 0.375 127 D N 0.564 121.161 120.400 0.330 0.000 2.945 127 D HA 0.277 4.920 4.640 0.005 0.000 0.369 127 D C -0.633 175.711 176.300 0.074 0.000 1.294 127 D CA -0.199 53.925 54.000 0.208 0.000 0.778 127 D CB 0.329 41.225 40.800 0.161 0.000 1.188 127 D HN 0.103 nan 8.370 nan 0.000 0.479 128 L N 1.780 122.912 121.223 -0.152 0.000 2.453 128 L HA 0.268 4.611 4.340 0.005 0.000 0.272 128 L C 0.574 177.252 176.870 -0.320 0.000 1.182 128 L CA 0.458 55.034 54.840 -0.441 0.000 0.858 128 L CB 0.441 42.262 42.059 -0.395 0.000 1.120 128 L HN 0.186 nan 8.230 nan 0.000 0.474 129 K N 1.902 122.042 120.400 -0.433 0.000 2.597 129 K HA 0.368 4.691 4.320 0.005 0.000 0.282 129 K C -2.827 173.493 176.600 -0.467 0.000 0.975 129 K CA -1.547 54.343 56.287 -0.661 0.000 0.867 129 K CB 1.385 33.631 32.500 -0.424 0.000 1.465 129 K HN -0.061 nan 8.250 nan 0.000 0.417 130 P HA -0.214 nan 4.420 nan 0.000 0.217 130 P C 0.779 177.977 177.300 -0.170 0.000 1.151 130 P CA 1.540 64.507 63.100 -0.221 0.000 0.849 130 P CB 0.171 31.809 31.700 -0.103 0.000 0.787 131 Q N -1.383 118.315 119.800 -0.170 0.000 2.226 131 Q HA -0.075 4.268 4.340 0.005 0.000 0.204 131 Q C 1.084 176.988 176.000 -0.161 0.000 0.975 131 Q CA 1.036 56.754 55.803 -0.142 0.000 0.866 131 Q CB -0.600 28.057 28.738 -0.135 0.000 0.915 131 Q HN 0.256 nan 8.270 nan 0.000 0.440 132 N N -0.328 118.262 118.700 -0.184 0.000 2.295 132 N HA 0.152 4.895 4.740 0.005 0.000 0.221 132 N C -0.941 174.458 175.510 -0.184 0.000 1.129 132 N CA 0.201 53.149 53.050 -0.170 0.000 0.836 132 N CB 0.556 38.961 38.487 -0.137 0.000 1.040 132 N HN 0.182 nan 8.380 nan 0.000 0.494 133 L N 1.221 122.328 121.223 -0.193 0.000 2.319 133 L HA 0.490 4.833 4.340 0.005 0.000 0.281 133 L C -0.502 176.246 176.870 -0.203 0.000 1.005 133 L CA -0.442 54.279 54.840 -0.198 0.000 0.828 133 L CB 1.707 43.641 42.059 -0.209 0.000 1.227 133 L HN -0.227 nan 8.230 nan 0.000 0.415 134 L N 5.181 126.280 121.223 -0.208 0.000 2.334 134 L HA 0.662 5.005 4.340 0.005 0.000 0.276 134 L C -0.217 176.507 176.870 -0.243 0.000 1.014 134 L CA -0.745 53.964 54.840 -0.217 0.000 0.815 134 L CB 2.162 44.094 42.059 -0.213 0.000 1.268 134 L HN 0.563 nan 8.230 nan 0.000 0.428 135 I N -0.079 120.342 120.570 -0.248 0.000 2.846 135 I HA 0.682 4.856 4.170 0.005 0.000 0.307 135 I C -1.028 174.989 176.117 -0.167 0.000 1.053 135 I CA -0.689 60.453 61.300 -0.263 0.000 1.050 135 I CB 2.250 40.025 38.000 -0.374 0.000 1.239 135 I HN 0.628 nan 8.210 nan 0.000 0.439 136 N N 0.219 118.847 118.700 -0.120 0.000 2.629 136 N HA 0.337 5.080 4.740 0.005 0.000 0.279 136 N C 0.402 175.871 175.510 -0.068 0.000 1.344 136 N CA -0.182 52.829 53.050 -0.064 0.000 0.789 136 N CB 0.879 39.354 38.487 -0.020 0.000 1.508 136 N HN 0.730 nan 8.380 nan 0.000 0.516 137 T N -3.465 111.053 114.554 -0.061 0.000 3.007 137 T HA -0.015 4.338 4.350 0.005 0.000 0.270 137 T C 0.510 175.193 174.700 -0.030 0.000 1.107 137 T CA 0.893 62.955 62.100 -0.063 0.000 1.118 137 T CB -0.276 68.548 68.868 -0.073 0.000 0.889 137 T HN 0.495 nan 8.240 nan 0.000 0.506 138 E N 1.120 121.311 120.200 -0.015 0.000 2.489 138 E HA 0.227 4.580 4.350 0.005 0.000 0.193 138 E C 1.642 178.251 176.600 0.016 0.000 1.057 138 E CA 0.479 56.879 56.400 0.000 0.000 0.866 138 E CB -0.293 29.409 29.700 0.003 0.000 0.916 138 E HN 0.742 nan 8.360 nan 0.000 0.500 139 G N 1.093 109.909 108.800 0.028 0.000 2.148 139 G HA2 -0.297 3.666 3.960 0.005 0.000 0.254 139 G HA3 -0.297 3.666 3.960 0.005 0.000 0.254 139 G C 0.477 175.471 174.900 0.156 0.000 0.981 139 G CA 0.288 45.440 45.100 0.087 0.000 0.670 139 G HN 0.517 nan 8.290 nan 0.000 0.528 140 A N -0.564 122.300 122.820 0.074 0.000 2.302 140 A HA 0.841 5.164 4.320 0.005 0.000 0.285 140 A C 0.099 177.653 177.584 -0.050 0.000 1.105 140 A CA 0.072 52.133 52.037 0.040 0.000 0.816 140 A CB 0.995 19.994 19.000 -0.001 0.000 1.067 140 A HN 1.353 nan 8.150 nan 0.000 0.489 141 I N 0.323 120.830 120.570 -0.105 0.000 2.647 141 I HA 0.537 4.710 4.170 0.005 0.000 0.295 141 I C -0.929 175.101 176.117 -0.146 0.000 1.078 141 I CA -0.616 60.519 61.300 -0.275 0.000 1.048 141 I CB 1.871 39.531 38.000 -0.567 0.000 1.239 141 I HN 0.693 nan 8.210 nan 0.000 0.421 142 K N 7.060 127.372 120.400 -0.147 0.000 2.464 142 K HA 0.505 4.828 4.320 0.005 0.000 0.253 142 K C -1.520 175.045 176.600 -0.059 0.000 0.933 142 K CA -0.790 55.456 56.287 -0.068 0.000 0.801 142 K CB 2.523 34.994 32.500 -0.048 0.000 1.271 142 K HN 0.464 nan 8.250 nan 0.000 0.430 143 L N 2.324 123.563 121.223 0.028 0.000 2.410 143 L HA 0.330 4.673 4.340 0.005 0.000 0.273 143 L C 0.108 177.069 176.870 0.151 0.000 1.144 143 L CA -0.046 54.852 54.840 0.098 0.000 0.863 143 L CB 0.810 43.066 42.059 0.329 0.000 1.140 143 L HN 0.694 nan 8.230 nan 0.000 0.463 144 A N 1.913 124.779 122.820 0.076 0.000 2.374 144 A HA 0.630 4.954 4.320 0.005 0.000 0.317 144 A C -0.235 177.392 177.584 0.071 0.000 1.094 144 A CA -0.425 51.609 52.037 -0.004 0.000 0.765 144 A CB 1.065 19.963 19.000 -0.169 0.000 1.268 144 A HN 0.774 nan 8.150 nan 0.000 0.438 145 D N -1.089 119.270 120.400 -0.068 0.000 2.809 145 D HA -0.146 4.498 4.640 0.005 0.000 0.234 145 D C -0.852 175.385 176.300 -0.104 0.000 1.111 145 D CA 1.115 55.088 54.000 -0.045 0.000 0.726 145 D CB -1.564 39.192 40.800 -0.072 0.000 1.089 145 D HN 0.414 nan 8.370 nan 0.000 0.436 146 F N 0.721 120.631 119.950 -0.067 0.000 2.420 146 F HA 0.486 5.016 4.527 0.005 0.000 0.352 146 F C 1.702 177.454 175.800 -0.081 0.000 1.108 146 F CA 0.624 58.540 58.000 -0.141 0.000 1.162 146 F CB 0.938 39.992 39.000 0.090 0.000 1.118 146 F HN 0.193 nan 8.300 nan 0.000 0.510 147 G N 5.007 113.916 108.800 0.181 0.000 2.166 147 G HA2 -0.291 3.672 3.960 0.005 0.000 0.260 147 G HA3 -0.291 3.672 3.960 0.005 0.000 0.260 147 G C 0.918 175.863 174.900 0.075 0.000 0.986 147 G CA 0.385 45.598 45.100 0.188 0.000 0.683 147 G HN 0.562 nan 8.290 nan 0.000 0.527 148 L N -0.084 121.159 121.223 0.035 0.000 2.376 148 L HA 0.366 4.709 4.340 0.005 0.000 0.219 148 L C 2.176 179.014 176.870 -0.054 0.000 1.133 148 L CA 1.750 56.615 54.840 0.043 0.000 0.816 148 L CB -1.512 40.674 42.059 0.212 0.000 0.933 148 L HN 0.638 nan 8.230 nan 0.000 0.449 163 V N 2.260 122.136 119.914 -0.063 0.000 2.488 163 V HA 0.279 4.402 4.120 0.005 0.000 0.277 163 V C 0.095 176.135 176.094 -0.090 0.000 1.046 163 V CA -0.605 61.656 62.300 -0.065 0.000 0.986 163 V CB 1.205 32.990 31.823 -0.063 0.000 0.989 163 V HN 0.498 nan 8.190 nan 0.000 0.475 164 V N 4.290 124.160 119.914 -0.073 0.000 2.555 164 V HA 0.137 4.260 4.120 0.005 0.000 0.286 164 V C 0.777 176.805 176.094 -0.109 0.000 1.044 164 V CA 0.024 62.276 62.300 -0.080 0.000 1.026 164 V CB 1.313 33.112 31.823 -0.040 0.000 0.981 164 V HN 0.969 nan 8.190 nan 0.000 0.480 165 T N 4.800 119.262 114.554 -0.155 0.000 2.884 165 T HA 0.293 4.646 4.350 0.005 0.000 0.298 165 T C 0.503 175.142 174.700 -0.102 0.000 0.998 165 T CA -0.375 61.567 62.100 -0.263 0.000 1.124 165 T CB 0.415 69.032 68.868 -0.419 0.000 0.931 165 T HN 0.431 nan 8.240 nan 0.000 0.531 166 L N 4.865 126.045 121.223 -0.071 0.000 2.640 166 L HA 0.362 4.706 4.340 0.005 0.000 0.230 166 L C 1.292 178.270 176.870 0.181 0.000 1.123 166 L CA 0.234 55.118 54.840 0.074 0.000 0.900 166 L CB -0.475 41.636 42.059 0.086 0.000 1.146 166 L HN 0.746 nan 8.230 nan 0.000 0.484 167 W N -0.988 120.221 121.300 -0.151 0.000 2.465 167 W HA -0.110 4.554 4.660 0.005 0.000 0.268 167 W C 1.338 177.580 176.519 -0.462 0.000 1.242 167 W CA 0.517 57.625 57.345 -0.395 0.000 1.248 167 W CB -0.803 28.213 29.460 -0.740 0.000 1.118 167 W HN 0.229 nan 8.180 nan 0.000 0.587 168 Y N -0.923 119.598 120.300 0.369 0.000 2.584 168 Y HA 0.282 4.835 4.550 0.005 0.000 0.254 168 Y C 1.121 177.233 175.900 0.354 0.000 1.177 168 Y CA -0.831 57.477 58.100 0.347 0.000 1.216 168 Y CB -0.414 38.173 38.460 0.213 0.000 1.172 168 Y HN -0.346 nan 8.280 nan 0.000 0.529 169 R N 1.859 122.537 120.500 0.295 0.000 2.389 169 R HA 0.545 4.888 4.340 0.005 0.000 0.295 169 R C 0.248 176.449 176.300 -0.166 0.000 1.075 169 R CA -0.166 55.986 56.100 0.086 0.000 1.005 169 R CB 0.435 30.736 30.300 0.003 0.000 0.987 169 R HN 0.240 nan 8.270 nan 0.000 0.452 170 A N 6.256 128.839 122.820 -0.396 0.000 2.425 170 A HA 0.205 4.528 4.320 0.005 0.000 0.242 170 A C -1.593 175.563 177.584 -0.713 0.000 1.077 170 A CA -1.251 50.175 52.037 -1.017 0.000 0.781 170 A CB 0.114 18.808 19.000 -0.510 0.000 1.020 170 A HN 0.749 nan 8.150 nan 0.000 0.494 171 P HA -0.187 nan 4.420 nan 0.000 0.218 171 P C 1.082 178.448 177.300 0.109 0.000 1.149 171 P CA 1.514 64.492 63.100 -0.203 0.000 0.817 171 P CB 0.017 31.764 31.700 0.079 0.000 0.785 172 E N 0.739 121.038 120.200 0.166 0.000 2.153 172 E HA -0.150 4.203 4.350 0.005 0.000 0.194 172 E C 2.095 178.751 176.600 0.092 0.000 0.988 172 E CA 1.044 57.618 56.400 0.291 0.000 0.811 172 E CB -1.231 28.680 29.700 0.352 0.000 0.746 172 E HN 0.299 nan 8.360 nan 0.000 0.466 173 I N 1.096 121.613 120.570 -0.088 0.000 2.202 173 I HA -0.250 3.923 4.170 0.005 0.000 0.242 173 I C 2.729 178.810 176.117 -0.059 0.000 1.091 173 I CA 0.978 62.188 61.300 -0.150 0.000 1.368 173 I CB -0.377 37.421 38.000 -0.337 0.000 1.058 173 I HN 0.019 nan 8.210 nan 0.000 0.410 174 L N 0.325 121.506 121.223 -0.070 0.000 2.131 174 L HA -0.183 4.160 4.340 0.005 0.000 0.210 174 L C 2.206 179.084 176.870 0.014 0.000 1.092 174 L CA 1.171 55.981 54.840 -0.050 0.000 0.759 174 L CB -0.396 41.602 42.059 -0.102 0.000 0.903 174 L HN 0.292 nan 8.230 nan 0.000 0.435 175 L N -0.661 120.605 121.223 0.072 0.000 2.591 175 L HA 0.187 4.531 4.340 0.005 0.000 0.228 175 L C 1.294 178.216 176.870 0.086 0.000 1.133 175 L CA 0.502 55.416 54.840 0.124 0.000 0.880 175 L CB -0.103 42.049 42.059 0.156 0.000 1.033 175 L HN 0.457 nan 8.230 nan 0.000 0.450 176 G N -0.552 108.285 108.800 0.061 0.000 2.134 176 G HA2 -0.273 3.691 3.960 0.005 0.000 0.209 176 G HA3 -0.273 3.691 3.960 0.005 0.000 0.209 176 G C 0.250 175.177 174.900 0.045 0.000 0.993 176 G CA -0.109 45.017 45.100 0.043 0.000 0.669 176 G HN 0.295 nan 8.290 nan 0.000 0.519 177 C N 0.537 119.890 119.300 0.088 0.000 2.633 177 C HA 0.536 5.000 4.460 0.005 0.000 0.415 177 C C 2.075 177.120 174.990 0.092 0.000 1.393 177 C CA 0.943 60.026 59.018 0.108 0.000 1.700 177 C CB 0.494 28.354 27.740 0.200 0.000 2.541 177 C HN 0.568 nan 8.230 nan 0.000 0.603 178 K N 2.894 123.217 120.400 -0.128 0.000 2.243 178 K HA 0.112 4.435 4.320 0.005 0.000 0.201 178 K C -0.093 176.174 176.600 -0.554 0.000 1.051 178 K CA 1.330 57.360 56.287 -0.429 0.000 0.970 178 K CB 0.014 31.998 32.500 -0.860 0.000 0.755 178 K HN 0.808 nan 8.250 nan 0.000 0.465 179 Y N 0.777 121.075 120.300 -0.003 0.000 2.525 179 Y HA 0.204 4.757 4.550 0.005 0.000 0.365 179 Y C -0.922 174.944 175.900 -0.056 0.000 0.929 179 Y CA -1.879 56.158 58.100 -0.105 0.000 1.196 179 Y CB -0.611 37.825 38.460 -0.040 0.000 1.232 179 Y HN -0.035 nan 8.280 nan 0.000 0.613 180 Y N -1.002 119.387 120.300 0.149 0.000 2.281 180 Y HA 0.630 5.183 4.550 0.005 0.000 0.337 180 Y C 0.690 176.652 175.900 0.103 0.000 1.304 180 Y CA -0.982 57.190 58.100 0.119 0.000 1.465 180 Y CB 0.497 39.009 38.460 0.087 0.000 1.350 180 Y HN 0.181 nan 8.280 nan 0.000 0.575 181 S N -1.174 114.700 115.700 0.290 0.000 2.798 181 S HA 0.273 4.746 4.470 0.005 0.000 0.312 181 S C 0.945 175.619 174.600 0.123 0.000 1.122 181 S CA -0.243 58.042 58.200 0.141 0.000 0.949 181 S CB 0.800 64.055 63.200 0.092 0.000 1.235 181 S HN 0.938 nan 8.310 nan 0.000 0.552 182 T N -1.584 112.936 114.554 -0.056 0.000 2.869 182 T HA -0.095 4.259 4.350 0.005 0.000 0.270 182 T C 1.904 176.513 174.700 -0.152 0.000 1.082 182 T CA 1.271 63.168 62.100 -0.339 0.000 1.123 182 T CB -1.107 67.231 68.868 -0.884 0.000 0.856 182 T HN 0.964 nan 8.240 nan 0.000 0.499 183 A N 1.873 124.694 122.820 0.002 0.000 2.024 183 A HA 0.040 4.364 4.320 0.005 0.000 0.220 183 A C 2.711 180.393 177.584 0.163 0.000 1.164 183 A CA 1.686 53.779 52.037 0.093 0.000 0.643 183 A CB -1.113 17.943 19.000 0.094 0.000 0.806 183 A HN 0.827 nan 8.150 nan 0.000 0.451 184 V N -1.858 118.148 119.914 0.153 0.000 2.490 184 V HA -0.224 3.899 4.120 0.005 0.000 0.250 184 V C 1.683 177.912 176.094 0.224 0.000 1.061 184 V CA 2.390 64.775 62.300 0.141 0.000 1.064 184 V CB -0.860 30.979 31.823 0.027 0.000 0.670 184 V HN 0.411 nan 8.190 nan 0.000 0.461 185 D N 0.627 121.173 120.400 0.244 0.000 2.144 185 D HA -0.051 4.593 4.640 0.005 0.000 0.200 185 D C 2.224 178.672 176.300 0.245 0.000 0.978 185 D CA 1.363 55.517 54.000 0.257 0.000 0.833 185 D CB -0.120 40.905 40.800 0.375 0.000 0.961 185 D HN 0.420 nan 8.370 nan 0.000 0.470 186 I N 0.496 121.227 120.570 0.269 0.000 2.226 186 I HA -0.215 3.958 4.170 0.005 0.000 0.245 186 I C 2.377 178.623 176.117 0.214 0.000 1.100 186 I CA 0.727 62.157 61.300 0.217 0.000 1.374 186 I CB -1.046 37.074 38.000 0.200 0.000 1.057 186 I HN 0.272 nan 8.210 nan 0.000 0.413 187 W N 2.214 123.572 121.300 0.096 0.000 2.333 187 W HA -0.242 4.420 4.660 0.004 0.000 0.316 187 W C 2.560 179.162 176.519 0.138 0.000 1.215 187 W CA 2.025 59.429 57.345 0.099 0.000 1.278 187 W CB -0.425 29.081 29.460 0.077 0.000 1.154 187 W HN 0.098 nan 8.180 nan 0.000 0.486 188 S N 1.203 117.158 115.700 0.425 0.000 2.368 188 S HA -0.225 4.248 4.470 0.005 0.000 0.225 188 S C 1.705 176.410 174.600 0.175 0.000 1.030 188 S CA 1.512 59.923 58.200 0.353 0.000 0.999 188 S CB -0.851 62.503 63.200 0.257 0.000 0.844 188 S HN 0.237 nan 8.310 nan 0.000 0.459 189 L N 2.129 123.418 121.223 0.108 0.000 2.093 189 L HA 0.087 4.430 4.340 0.005 0.000 0.208 189 L C 2.241 179.169 176.870 0.096 0.000 1.085 189 L CA 1.690 56.570 54.840 0.067 0.000 0.755 189 L CB -1.314 40.776 42.059 0.051 0.000 0.904 189 L HN 0.304 nan 8.230 nan 0.000 0.435 190 G N -1.252 107.580 108.800 0.053 0.000 2.440 190 G HA2 -0.286 3.677 3.960 0.005 0.000 0.218 190 G HA3 -0.286 3.677 3.960 0.005 0.000 0.218 190 G C 1.613 176.488 174.900 -0.042 0.000 1.154 190 G CA 1.043 46.156 45.100 0.021 0.000 0.767 190 G HN 0.521 nan 8.290 nan 0.000 0.552 191 C N 0.280 119.529 119.300 -0.086 0.000 2.425 191 C HA 0.044 4.507 4.460 0.005 0.000 0.277 191 C C 2.850 177.914 174.990 0.123 0.000 1.280 191 C CA 0.502 59.500 59.018 -0.033 0.000 1.744 191 C CB -0.959 26.876 27.740 0.158 0.000 1.989 191 C HN 0.478 nan 8.230 nan 0.000 0.491 192 I N -0.087 120.599 120.570 0.194 0.000 2.252 192 I HA -0.164 4.010 4.170 0.005 0.000 0.245 192 I C 2.436 178.666 176.117 0.188 0.000 1.102 192 I CA 1.254 62.654 61.300 0.166 0.000 1.385 192 I CB -0.588 37.434 38.000 0.038 0.000 1.064 192 I HN 0.219 nan 8.210 nan 0.000 0.414 193 F N 2.437 122.391 119.950 0.006 0.000 2.043 193 F HA -0.335 4.194 4.527 0.004 0.000 0.297 193 F C 2.506 178.278 175.800 -0.047 0.000 1.118 193 F CA 1.513 59.513 58.000 0.001 0.000 1.202 193 F CB -1.006 37.976 39.000 -0.030 0.000 0.965 193 F HN 0.063 nan 8.300 nan 0.000 0.482 194 A N -0.285 122.427 122.820 -0.181 0.000 1.917 194 A HA -0.282 4.041 4.320 0.005 0.000 0.219 194 A C 2.309 179.769 177.584 -0.207 0.000 1.182 194 A CA 1.972 53.794 52.037 -0.358 0.000 0.633 194 A CB -1.082 17.657 19.000 -0.435 0.000 0.819 194 A HN 0.623 nan 8.150 nan 0.000 0.448 195 E N -0.874 119.276 120.200 -0.083 0.000 2.107 195 E HA -0.125 4.229 4.350 0.005 0.000 0.191 195 E C 2.064 178.669 176.600 0.008 0.000 0.982 195 E CA 0.947 57.328 56.400 -0.033 0.000 0.809 195 E CB -0.176 29.568 29.700 0.074 0.000 0.756 195 E HN 0.659 nan 8.360 nan 0.000 0.459 196 M N 0.054 119.697 119.600 0.071 0.000 2.117 196 M HA -0.170 4.314 4.480 0.005 0.000 0.262 196 M C 2.267 178.599 176.300 0.052 0.000 1.065 196 M CA 1.099 56.462 55.300 0.104 0.000 1.114 196 M CB -0.010 32.720 32.600 0.216 0.000 1.361 196 M HN 0.100 nan 8.290 nan 0.000 0.408 197 V N -0.017 119.901 119.914 0.006 0.000 2.323 197 V HA -0.202 3.921 4.120 0.005 0.000 0.244 197 V C 2.498 178.546 176.094 -0.078 0.000 1.041 197 V CA 2.299 64.573 62.300 -0.044 0.000 1.025 197 V CB -0.936 30.792 31.823 -0.159 0.000 0.656 197 V HN 0.623 nan 8.190 nan 0.000 0.451 198 T N -2.789 111.695 114.554 -0.117 0.000 3.057 198 T HA 0.033 4.386 4.350 0.005 0.000 0.254 198 T C 1.061 175.704 174.700 -0.095 0.000 1.094 198 T CA 0.243 62.269 62.100 -0.124 0.000 1.088 198 T CB -0.117 68.644 68.868 -0.177 0.000 0.934 198 T HN 0.509 nan 8.240 nan 0.000 0.497 199 R N 0.084 120.541 120.500 -0.071 0.000 3.770 199 R HA -0.132 4.212 4.340 0.005 0.000 0.305 199 R C 0.046 176.308 176.300 -0.064 0.000 1.184 199 R CA 0.609 56.677 56.100 -0.053 0.000 0.823 199 R CB -2.012 28.257 30.300 -0.051 0.000 1.285 199 R HN 0.477 nan 8.270 nan 0.000 0.499 200 R N 0.087 120.529 120.500 -0.097 0.000 2.698 200 R HA 0.616 4.960 4.340 0.005 0.000 0.275 200 R C -0.753 175.445 176.300 -0.170 0.000 1.001 200 R CA -0.116 55.908 56.100 -0.126 0.000 0.896 200 R CB 1.770 31.974 30.300 -0.161 0.000 1.218 200 R HN 0.165 nan 8.270 nan 0.000 0.462 201 A N 2.908 125.601 122.820 -0.211 0.000 2.531 201 A HA -0.007 4.316 4.320 0.005 0.000 0.236 201 A C 0.951 178.277 177.584 -0.430 0.000 1.062 201 A CA -0.124 51.729 52.037 -0.307 0.000 0.760 201 A CB 0.261 18.884 19.000 -0.628 0.000 0.995 201 A HN 0.706 nan 8.150 nan 0.000 0.501 202 L N 1.858 122.798 121.223 -0.472 0.000 2.005 202 L HA 0.139 4.482 4.340 0.005 0.000 0.207 202 L C 0.236 176.615 176.870 -0.819 0.000 1.072 202 L CA 1.914 56.311 54.840 -0.739 0.000 0.744 202 L CB -0.349 41.127 42.059 -0.971 0.000 0.895 202 L HN 0.609 nan 8.230 nan 0.000 0.433 203 F N 0.942 120.670 119.950 -0.371 0.000 2.531 203 F HA 0.400 4.930 4.527 0.005 0.000 0.333 203 F C -2.094 173.346 175.800 -0.601 0.000 1.292 203 F CA -2.848 54.940 58.000 -0.354 0.000 1.184 203 F CB 0.138 39.044 39.000 -0.157 0.000 1.426 203 F HN 0.027 nan 8.300 nan 0.000 0.559 204 P HA 0.133 nan 4.420 nan 0.000 0.226 204 P C 0.666 177.609 177.300 -0.595 0.000 1.783 204 P CA 0.215 62.382 63.100 -1.555 0.000 0.980 204 P CB 0.223 31.041 31.700 -1.470 0.000 1.967 205 G N 2.119 110.813 108.800 -0.177 0.000 2.441 205 G HA2 0.127 4.091 3.960 0.005 0.000 0.243 205 G HA3 0.127 4.091 3.960 0.005 0.000 0.243 205 G C 0.522 175.569 174.900 0.245 0.000 1.281 205 G CA -0.353 44.779 45.100 0.055 0.000 0.854 205 G HN 0.315 nan 8.290 nan 0.000 0.560 206 D N -1.036 119.438 120.400 0.124 0.000 2.431 206 D HA 0.115 4.758 4.640 0.005 0.000 0.213 206 D C 0.804 177.131 176.300 0.046 0.000 1.130 206 D CA 0.249 54.326 54.000 0.128 0.000 0.834 206 D CB 0.262 41.126 40.800 0.107 0.000 0.985 206 D HN 0.455 nan 8.370 nan 0.000 0.504 207 S N -1.598 114.106 115.700 0.008 0.000 2.625 207 S HA 0.326 4.800 4.470 0.005 0.000 0.271 207 S C 0.565 175.120 174.600 -0.074 0.000 1.161 207 S CA -0.754 57.424 58.200 -0.036 0.000 0.820 207 S CB 1.930 65.097 63.200 -0.055 0.000 1.137 207 S HN -0.147 nan 8.310 nan 0.000 0.470 208 E N -0.291 119.854 120.200 -0.093 0.000 2.077 208 E HA -0.112 4.241 4.350 0.005 0.000 0.193 208 E C 1.488 177.947 176.600 -0.236 0.000 0.989 208 E CA 1.279 57.602 56.400 -0.128 0.000 0.800 208 E CB -0.197 29.442 29.700 -0.101 0.000 0.746 208 E HN 0.565 nan 8.360 nan 0.000 0.452 209 I N 1.393 121.786 120.570 -0.296 0.000 2.406 209 I HA -0.180 3.993 4.170 0.005 0.000 0.249 209 I C 1.822 177.577 176.117 -0.605 0.000 1.122 209 I CA 1.288 62.251 61.300 -0.563 0.000 1.431 209 I CB -0.145 37.522 38.000 -0.554 0.000 1.087 209 I HN -0.029 nan 8.210 nan 0.000 0.424 210 D N -0.635 119.577 120.400 -0.314 0.000 2.144 210 D HA -0.264 4.379 4.640 0.005 0.000 0.199 210 D C 2.138 178.324 176.300 -0.189 0.000 0.984 210 D CA 1.106 54.990 54.000 -0.193 0.000 0.834 210 D CB 0.038 40.783 40.800 -0.092 0.000 0.955 210 D HN 0.293 nan 8.370 nan 0.000 0.465 211 Q N -0.274 119.415 119.800 -0.185 0.000 2.046 211 Q HA -0.081 4.262 4.340 0.005 0.000 0.200 211 Q C 2.008 177.834 176.000 -0.290 0.000 0.975 211 Q CA 1.094 56.801 55.803 -0.160 0.000 0.836 211 Q CB -0.599 28.087 28.738 -0.086 0.000 0.896 211 Q HN 0.376 nan 8.270 nan 0.000 0.428 212 L N -0.542 120.435 121.223 -0.409 0.000 2.017 212 L HA -0.110 4.234 4.340 0.005 0.000 0.208 212 L C 1.875 178.298 176.870 -0.745 0.000 1.073 212 L CA 1.734 56.189 54.840 -0.641 0.000 0.745 212 L CB -0.660 40.951 42.059 -0.746 0.000 0.894 212 L HN 0.266 nan 8.230 nan 0.000 0.432 213 F N -0.156 119.381 119.950 -0.689 0.000 2.325 213 F HA -0.036 4.494 4.527 0.005 0.000 0.299 213 F C 2.604 178.065 175.800 -0.566 0.000 1.090 213 F CA 0.733 58.373 58.000 -0.600 0.000 1.392 213 F CB -0.955 37.871 39.000 -0.291 0.000 1.053 213 F HN 0.133 nan 8.300 nan 0.000 0.521 214 R N 0.115 120.470 120.500 -0.240 0.000 2.075 214 R HA -0.102 4.241 4.340 0.005 0.000 0.232 214 R C 2.268 178.441 176.300 -0.210 0.000 1.126 214 R CA 1.220 57.202 56.100 -0.196 0.000 0.963 214 R CB -0.399 29.848 30.300 -0.089 0.000 0.858 214 R HN 0.234 nan 8.270 nan 0.000 0.435 215 I N 0.059 120.366 120.570 -0.439 0.000 2.179 215 I HA -0.290 3.883 4.170 0.005 0.000 0.242 215 I C 1.771 177.943 176.117 0.091 0.000 1.088 215 I CA 1.194 62.151 61.300 -0.571 0.000 1.357 215 I CB -0.276 37.448 38.000 -0.460 0.000 1.051 215 I HN 0.067 nan 8.210 nan 0.000 0.409 216 F N 1.195 121.136 119.950 -0.016 0.000 2.171 216 F HA -0.123 4.407 4.527 0.006 0.000 0.300 216 F C 2.645 178.448 175.800 0.004 0.000 1.090 216 F CA 1.184 59.265 58.000 0.135 0.000 1.293 216 F CB -1.177 37.957 39.000 0.223 0.000 1.013 216 F HN 0.019 nan 8.300 nan 0.000 0.486 217 R N -0.882 119.512 120.500 -0.176 0.000 2.148 217 R HA -0.077 4.266 4.340 0.005 0.000 0.227 217 R C 2.008 178.264 176.300 -0.073 0.000 1.103 217 R CA 1.634 57.477 56.100 -0.429 0.000 0.983 217 R CB -0.396 29.484 30.300 -0.699 0.000 0.874 217 R HN 0.188 nan 8.270 nan 0.000 0.451 218 T N 0.341 114.930 114.554 0.058 0.000 2.925 218 T HA 0.133 4.486 4.350 0.005 0.000 0.245 218 T C 1.518 176.331 174.700 0.188 0.000 1.025 218 T CA 0.525 62.699 62.100 0.123 0.000 1.149 218 T CB 0.222 69.241 68.868 0.251 0.000 0.866 218 T HN 0.072 nan 8.240 nan 0.000 0.437 219 L N 0.711 122.099 121.223 0.274 0.000 2.592 219 L HA 0.351 4.694 4.340 0.005 0.000 0.227 219 L C 1.090 178.210 176.870 0.417 0.000 1.127 219 L CA -0.207 54.828 54.840 0.326 0.000 0.884 219 L CB -0.494 41.694 42.059 0.214 0.000 1.065 219 L HN 0.438 nan 8.230 nan 0.000 0.457 220 G N 0.361 109.385 108.800 0.373 0.000 2.777 220 G HA2 -0.199 3.764 3.960 0.005 0.000 0.686 220 G HA3 -0.199 3.764 3.960 0.005 0.000 0.686 220 G C -0.186 174.875 174.900 0.269 0.000 1.177 220 G CA -0.805 44.489 45.100 0.324 0.000 0.775 220 G HN -0.030 nan 8.290 nan 0.000 0.613 221 T N 5.072 119.697 114.554 0.118 0.000 2.867 221 T HA 0.415 4.768 4.350 0.005 0.000 0.297 221 T C -1.281 173.194 174.700 -0.375 0.000 0.989 221 T CA 0.440 62.333 62.100 -0.346 0.000 1.159 221 T CB 0.870 69.618 68.868 -0.200 0.000 0.928 221 T HN 0.630 nan 8.240 nan 0.000 0.538 222 P HA 0.351 nan 4.420 nan 0.000 0.275 222 P C -0.876 176.277 177.300 -0.244 0.000 1.228 222 P CA -0.440 62.348 63.100 -0.519 0.000 0.786 222 P CB 0.873 32.067 31.700 -0.844 0.000 0.927 223 D N -0.427 119.897 120.400 -0.127 0.000 2.732 223 D HA 0.167 4.811 4.640 0.005 0.000 0.292 223 D C 0.719 176.970 176.300 -0.081 0.000 1.135 223 D CA -0.567 53.368 54.000 -0.108 0.000 1.071 223 D CB 0.155 40.922 40.800 -0.055 0.000 1.457 223 D HN 0.101 nan 8.370 nan 0.000 0.547 224 E N -0.470 119.673 120.200 -0.095 0.000 2.268 224 E HA -0.029 4.324 4.350 0.005 0.000 0.195 224 E C 1.998 178.598 176.600 0.001 0.000 0.995 224 E CA 0.532 56.891 56.400 -0.068 0.000 0.836 224 E CB -0.066 29.582 29.700 -0.086 0.000 0.763 224 E HN 0.359 nan 8.360 nan 0.000 0.491 225 V N 1.244 121.163 119.914 0.008 0.000 2.270 225 V HA -0.211 3.912 4.120 0.005 0.000 0.245 225 V C 2.637 178.766 176.094 0.059 0.000 1.043 225 V CA 1.921 64.238 62.300 0.028 0.000 1.014 225 V CB -0.836 31.001 31.823 0.024 0.000 0.645 225 V HN 0.239 nan 8.190 nan 0.000 0.447 226 V N -4.824 115.143 119.914 0.089 0.000 3.052 226 V HA 0.062 4.185 4.120 0.005 0.000 0.254 226 V C 0.800 177.024 176.094 0.217 0.000 1.100 226 V CA 0.528 62.907 62.300 0.132 0.000 1.112 226 V CB -0.018 31.912 31.823 0.178 0.000 0.738 226 V HN 0.597 nan 8.190 nan 0.000 0.469 227 W N 2.612 123.902 121.300 -0.016 0.000 2.330 227 W HA 0.604 5.267 4.660 0.005 0.000 0.286 227 W C -3.314 173.176 176.519 -0.048 0.000 1.019 227 W CA -3.378 53.960 57.345 -0.011 0.000 1.485 227 W CB 0.854 30.300 29.460 -0.023 0.000 1.457 227 W HN 0.102 nan 8.180 nan 0.000 0.359 228 P HA 0.211 nan 4.420 nan 0.000 0.264 228 P C 0.936 178.263 177.300 0.045 0.000 1.193 228 P CA 2.272 65.430 63.100 0.097 0.000 0.763 228 P CB 0.765 32.523 31.700 0.097 0.000 0.810 229 G N 1.955 110.693 108.800 -0.103 0.000 2.225 229 G HA2 -0.332 3.631 3.960 0.005 0.000 0.254 229 G HA3 -0.332 3.631 3.960 0.005 0.000 0.254 229 G C 1.042 175.694 174.900 -0.413 0.000 0.988 229 G CA 0.189 45.181 45.100 -0.182 0.000 0.625 229 G HN 0.511 nan 8.290 nan 0.000 0.527 230 V N 1.903 121.408 119.914 -0.681 0.000 2.392 230 V HA -0.142 3.981 4.120 0.005 0.000 0.249 230 V C 3.017 178.583 176.094 -0.880 0.000 1.059 230 V CA 3.960 65.636 62.300 -1.040 0.000 1.051 230 V CB -0.551 30.580 31.823 -1.153 0.000 0.658 230 V HN 1.152 nan 8.190 nan 0.000 0.455 231 T N -3.498 110.527 114.554 -0.882 0.000 3.113 231 T HA -0.008 4.346 4.350 0.005 0.000 0.263 231 T C 1.431 175.817 174.700 -0.522 0.000 1.143 231 T CA 1.212 62.610 62.100 -1.171 0.000 1.090 231 T CB -0.135 68.266 68.868 -0.778 0.000 0.922 231 T HN 0.446 nan 8.240 nan 0.000 0.521 232 S N 0.788 116.279 115.700 -0.348 0.000 2.575 232 S HA 0.437 4.911 4.470 0.005 0.000 0.237 232 S C 0.370 174.900 174.600 -0.116 0.000 0.975 232 S CA -0.490 57.608 58.200 -0.169 0.000 0.960 232 S CB -0.239 62.882 63.200 -0.133 0.000 0.822 232 S HN 0.512 nan 8.310 nan 0.000 0.472 233 M N 1.816 121.333 119.600 -0.138 0.000 2.250 233 M HA 0.231 4.714 4.480 0.005 0.000 0.344 233 M C -1.729 174.582 176.300 0.019 0.000 1.150 233 M CA -2.116 53.146 55.300 -0.063 0.000 1.147 233 M CB 0.318 32.849 32.600 -0.116 0.000 1.498 233 M HN -0.150 nan 8.290 nan 0.000 0.461 234 P HA -0.178 nan 4.420 nan 0.000 0.216 234 P C 0.123 177.445 177.300 0.037 0.000 1.153 234 P CA 1.431 64.544 63.100 0.023 0.000 0.858 234 P CB 0.181 31.890 31.700 0.014 0.000 0.789 235 D N -3.477 116.965 120.400 0.070 0.000 2.402 235 D HA 0.037 4.680 4.640 0.005 0.000 0.216 235 D C 0.124 176.499 176.300 0.126 0.000 1.128 235 D CA -0.295 53.754 54.000 0.082 0.000 0.833 235 D CB -0.296 40.559 40.800 0.091 0.000 0.971 235 D HN 0.215 nan 8.370 nan 0.000 0.503 236 Y N 2.443 122.743 120.300 -0.000 0.000 2.425 236 Y HA 0.097 4.651 4.550 0.006 0.000 0.331 236 Y C 0.004 175.667 175.900 -0.394 0.000 1.157 236 Y CA 0.076 58.123 58.100 -0.088 0.000 1.372 236 Y CB 0.485 38.891 38.460 -0.090 0.000 1.253 236 Y HN -0.369 nan 8.280 nan 0.000 0.536 237 K N 7.772 127.102 120.400 -1.785 0.000 2.426 237 K HA 0.264 4.588 4.320 0.005 0.000 0.254 237 K C -2.336 173.427 176.600 -1.394 0.000 0.936 237 K CA -2.007 53.507 56.287 -1.288 0.000 0.801 237 K CB 1.632 33.526 32.500 -1.010 0.000 1.139 237 K HN 0.373 nan 8.250 nan 0.000 0.424 238 P HA -0.165 nan 4.420 nan 0.000 0.221 238 P C 0.977 178.130 177.300 -0.245 0.000 1.145 238 P CA 1.177 64.132 63.100 -0.241 0.000 0.795 238 P CB 0.245 31.904 31.700 -0.068 0.000 0.775 239 S N -2.518 113.007 115.700 -0.292 0.000 2.607 239 S HA -0.007 4.466 4.470 0.005 0.000 0.224 239 S C 0.614 175.184 174.600 -0.050 0.000 0.969 239 S CA -0.214 57.895 58.200 -0.152 0.000 0.927 239 S CB -1.139 61.996 63.200 -0.108 0.000 0.772 239 S HN -0.150 nan 8.310 nan 0.000 0.533 240 F N 3.669 123.531 119.950 -0.147 0.000 2.608 240 F HA 0.326 4.856 4.527 0.005 0.000 0.380 240 F C -2.016 173.608 175.800 -0.294 0.000 1.083 240 F CA -2.649 55.288 58.000 -0.105 0.000 1.266 240 F CB -0.788 38.215 39.000 0.004 0.000 1.076 240 F HN 0.059 nan 8.300 nan 0.000 0.574 241 P HA 0.030 nan 4.420 nan 0.000 0.267 241 P C -0.817 176.043 177.300 -0.733 0.000 1.200 241 P CA -0.044 62.585 63.100 -0.786 0.000 0.772 241 P CB 0.407 31.178 31.700 -1.550 0.000 0.855 242 K N 2.906 122.967 120.400 -0.564 0.000 2.299 242 K HA 0.238 4.561 4.320 0.005 0.000 0.268 242 K C -0.561 175.857 176.600 -0.303 0.000 1.075 242 K CA -0.258 55.846 56.287 -0.304 0.000 0.936 242 K CB 0.834 33.233 32.500 -0.167 0.000 1.228 242 K HN 0.495 nan 8.250 nan 0.000 0.454 243 W N 1.093 122.377 121.300 -0.027 0.000 2.512 243 W HA 0.426 5.089 4.660 0.005 0.000 0.335 243 W C 0.305 176.842 176.519 0.029 0.000 1.088 243 W CA -1.000 56.349 57.345 0.007 0.000 1.236 243 W CB 1.491 30.970 29.460 0.033 0.000 1.307 243 W HN 0.473 nan 8.180 nan 0.000 0.567 244 A N 2.727 125.710 122.820 0.271 0.000 2.322 244 A HA 0.454 4.777 4.320 0.005 0.000 0.269 244 A C 0.245 177.948 177.584 0.198 0.000 1.094 244 A CA -0.586 51.561 52.037 0.183 0.000 0.807 244 A CB 0.438 19.515 19.000 0.130 0.000 1.047 244 A HN 0.689 nan 8.150 nan 0.000 0.487 245 R N 0.893 121.501 120.500 0.180 0.000 2.590 245 R HA 0.133 4.476 4.340 0.005 0.000 0.274 245 R C -0.228 176.161 176.300 0.149 0.000 1.061 245 R CA 0.171 56.386 56.100 0.191 0.000 1.081 245 R CB 0.281 30.702 30.300 0.202 0.000 0.984 245 R HN 0.839 nan 8.270 nan 0.000 0.448 246 Q N 1.874 121.756 119.800 0.137 0.000 2.260 246 Q HA 0.073 4.416 4.340 0.005 0.000 0.242 246 Q C -0.860 175.222 176.000 0.136 0.000 0.932 246 Q CA -0.461 55.400 55.803 0.096 0.000 0.891 246 Q CB 1.159 29.919 28.738 0.036 0.000 1.222 246 Q HN 0.575 nan 8.270 nan 0.000 0.453 247 D N 0.395 120.859 120.400 0.107 0.000 2.455 247 D HA -0.028 4.615 4.640 0.005 0.000 0.241 247 D C 0.108 176.508 176.300 0.167 0.000 1.138 247 D CA 0.268 54.353 54.000 0.142 0.000 0.877 247 D CB 0.464 41.311 40.800 0.078 0.000 1.187 247 D HN 0.368 nan 8.370 nan 0.000 0.451 248 F N 1.129 121.049 119.950 -0.051 0.000 2.269 248 F HA -0.166 4.366 4.527 0.008 0.000 0.301 248 F C 2.639 178.377 175.800 -0.103 0.000 1.082 248 F CA 0.941 58.884 58.000 -0.095 0.000 1.360 248 F CB -0.698 38.234 39.000 -0.112 0.000 1.041 248 F HN 0.393 nan 8.300 nan 0.000 0.512 249 S N -0.327 115.422 115.700 0.082 0.000 2.400 249 S HA -0.287 4.187 4.470 0.005 0.000 0.232 249 S C 2.051 176.624 174.600 -0.046 0.000 1.025 249 S CA 1.491 59.695 58.200 0.008 0.000 0.993 249 S CB -0.612 62.597 63.200 0.016 0.000 0.808 249 S HN 0.489 nan 8.310 nan 0.000 0.478 250 K N 0.485 120.853 120.400 -0.054 0.000 2.305 250 K HA 0.158 4.481 4.320 0.005 0.000 0.199 250 K C 1.684 178.191 176.600 -0.156 0.000 1.047 250 K CA 0.699 56.934 56.287 -0.086 0.000 0.976 250 K CB 0.006 32.469 32.500 -0.061 0.000 0.765 250 K HN 0.323 nan 8.250 nan 0.000 0.474 251 V N 0.551 120.324 119.914 -0.235 0.000 2.446 251 V HA -0.087 4.036 4.120 0.005 0.000 0.244 251 V C 1.251 177.124 176.094 -0.370 0.000 1.039 251 V CA 1.306 63.384 62.300 -0.370 0.000 1.045 251 V CB 0.949 32.402 31.823 -0.616 0.000 0.681 251 V HN 0.329 nan 8.190 nan 0.000 0.459 252 V N -2.045 117.670 119.914 -0.331 0.000 2.771 252 V HA 0.451 4.574 4.120 0.005 0.000 0.355 252 V C -2.588 173.382 176.094 -0.207 0.000 1.289 252 V CA -1.725 60.392 62.300 -0.306 0.000 1.231 252 V CB 0.103 31.683 31.823 -0.405 0.000 1.396 252 V HN 0.288 nan 8.190 nan 0.000 0.628 253 P HA 0.345 nan 4.420 nan 0.000 0.272 253 P C -2.414 174.825 177.300 -0.101 0.000 1.223 253 P CA -1.006 62.030 63.100 -0.106 0.000 0.784 253 P CB 0.725 32.374 31.700 -0.086 0.000 0.923 254 P HA 0.226 nan 4.420 nan 0.000 0.250 254 P C -0.131 177.145 177.300 -0.039 0.000 1.808 254 P CA -0.622 62.448 63.100 -0.050 0.000 1.117 254 P CB -0.036 31.644 31.700 -0.033 0.000 1.602 255 L N 2.186 123.368 121.223 -0.069 0.000 2.490 255 L HA 0.084 4.427 4.340 0.005 0.000 0.274 255 L C 0.456 177.311 176.870 -0.025 0.000 1.201 255 L CA 0.239 55.045 54.840 -0.056 0.000 0.869 255 L CB -0.159 41.797 42.059 -0.172 0.000 1.123 255 L HN 0.082 nan 8.230 nan 0.000 0.484 256 D N 1.923 122.344 120.400 0.036 0.000 2.384 256 D HA 0.023 4.666 4.640 0.005 0.000 0.244 256 D C 0.744 177.066 176.300 0.036 0.000 1.251 256 D CA -0.138 53.894 54.000 0.052 0.000 0.961 256 D CB 0.434 41.294 40.800 0.101 0.000 1.116 256 D HN 0.624 nan 8.370 nan 0.000 0.484 257 E N -0.584 119.643 120.200 0.045 0.000 2.150 257 E HA -0.171 4.182 4.350 0.005 0.000 0.193 257 E C 1.091 177.722 176.600 0.053 0.000 0.985 257 E CA 1.290 57.710 56.400 0.033 0.000 0.814 257 E CB -0.225 29.494 29.700 0.032 0.000 0.752 257 E HN 0.456 nan 8.360 nan 0.000 0.466 258 D N -0.717 119.755 120.400 0.119 0.000 2.097 258 D HA -0.112 4.531 4.640 0.005 0.000 0.195 258 D C 1.840 178.126 176.300 -0.023 0.000 0.989 258 D CA 1.553 55.683 54.000 0.217 0.000 0.827 258 D CB -0.626 40.395 40.800 0.369 0.000 0.966 258 D HN 0.379 nan 8.370 nan 0.000 0.456 259 G N 0.761 109.435 108.800 -0.211 0.000 2.408 259 G HA2 -0.247 3.716 3.960 0.005 0.000 0.217 259 G HA3 -0.247 3.716 3.960 0.005 0.000 0.217 259 G C 1.730 176.382 174.900 -0.413 0.000 1.150 259 G CA 0.264 44.875 45.100 -0.814 0.000 0.776 259 G HN 0.213 nan 8.290 nan 0.000 0.542 260 R N 0.342 120.718 120.500 -0.207 0.000 2.081 260 R HA -0.035 4.309 4.340 0.005 0.000 0.235 260 R C 2.873 179.091 176.300 -0.136 0.000 1.131 260 R CA 1.265 57.306 56.100 -0.098 0.000 0.960 260 R CB -0.645 29.652 30.300 -0.005 0.000 0.856 260 R HN 0.380 nan 8.270 nan 0.000 0.436 261 S N 1.263 116.896 115.700 -0.111 0.000 2.359 261 S HA -0.177 4.297 4.470 0.005 0.000 0.223 261 S C 1.928 176.442 174.600 -0.144 0.000 1.039 261 S CA 1.519 59.677 58.200 -0.069 0.000 1.042 261 S CB -0.251 63.030 63.200 0.135 0.000 0.915 261 S HN 0.252 nan 8.310 nan 0.000 0.439 262 L N 1.340 122.335 121.223 -0.380 0.000 2.046 262 L HA 0.055 4.398 4.340 0.005 0.000 0.208 262 L C 2.176 178.913 176.870 -0.222 0.000 1.077 262 L CA 1.882 56.392 54.840 -0.551 0.000 0.747 262 L CB -0.972 40.536 42.059 -0.918 0.000 0.896 262 L HN 0.483 nan 8.230 nan 0.000 0.432 263 L N -0.430 120.713 121.223 -0.134 0.000 2.046 263 L HA -0.168 4.176 4.340 0.005 0.000 0.208 263 L C 2.761 179.593 176.870 -0.063 0.000 1.077 263 L CA 2.110 56.934 54.840 -0.026 0.000 0.747 263 L CB -0.903 41.080 42.059 -0.127 0.000 0.896 263 L HN 0.602 nan 8.230 nan 0.000 0.432 264 S N -1.165 114.388 115.700 -0.245 0.000 2.383 264 S HA -0.297 4.177 4.470 0.005 0.000 0.229 264 S C 1.876 176.093 174.600 -0.639 0.000 1.030 264 S CA 1.550 59.372 58.200 -0.629 0.000 1.002 264 S CB -0.769 61.842 63.200 -0.981 0.000 0.829 264 S HN 0.718 nan 8.310 nan 0.000 0.467 265 Q N 0.162 119.666 119.800 -0.494 0.000 2.230 265 Q HA 0.168 4.512 4.340 0.005 0.000 0.202 265 Q C 2.138 177.969 176.000 -0.282 0.000 0.963 265 Q CA 1.159 56.651 55.803 -0.517 0.000 0.866 265 Q CB -0.291 28.357 28.738 -0.150 0.000 0.931 265 Q HN 0.658 nan 8.270 nan 0.000 0.452 266 M N -0.227 119.270 119.600 -0.170 0.000 2.506 266 M HA -0.003 4.481 4.480 0.005 0.000 0.260 266 M C 1.190 177.431 176.300 -0.098 0.000 1.104 266 M CA 0.880 56.143 55.300 -0.061 0.000 1.112 266 M CB 0.422 33.011 32.600 -0.017 0.000 1.401 266 M HN 0.121 nan 8.290 nan 0.000 0.473 267 L N -1.372 119.730 121.223 -0.202 0.000 2.857 267 L HA 0.208 4.551 4.340 0.005 0.000 0.249 267 L C -0.007 176.855 176.870 -0.014 0.000 1.172 267 L CA -0.310 54.363 54.840 -0.277 0.000 0.980 267 L CB -0.365 41.502 42.059 -0.319 0.000 1.299 267 L HN 0.223 nan 8.230 nan 0.000 0.535 268 H N -1.258 117.830 119.070 0.030 0.000 3.001 268 H HA -0.082 4.477 4.556 0.005 0.000 0.334 268 H C 0.550 175.896 175.328 0.029 0.000 1.034 268 H CA -0.077 55.982 56.048 0.018 0.000 1.420 268 H CB 0.925 30.692 29.762 0.007 0.000 1.405 268 H HN 0.017 nan 8.280 nan 0.000 0.593 269 Y N 0.746 121.126 120.300 0.133 0.000 2.145 269 Y HA -0.208 4.345 4.550 0.005 0.000 0.286 269 Y C 1.459 176.764 175.900 -0.991 0.000 1.145 269 Y CA 1.426 59.363 58.100 -0.271 0.000 1.148 269 Y CB -0.052 38.375 38.460 -0.055 0.000 0.981 269 Y HN 0.646 nan 8.280 nan 0.000 0.507 270 D N 0.420 120.471 120.400 -0.582 0.000 2.358 270 D HA 0.031 4.675 4.640 0.005 0.000 0.258 270 D C -1.983 174.104 176.300 -0.355 0.000 1.223 270 D CA -1.961 51.563 54.000 -0.793 0.000 0.886 270 D CB 1.322 41.965 40.800 -0.263 0.000 1.120 270 D HN 0.026 nan 8.370 nan 0.000 0.482 271 P HA -0.087 nan 4.420 nan 0.000 0.219 271 P C 0.665 177.974 177.300 0.014 0.000 1.146 271 P CA 0.937 64.004 63.100 -0.055 0.000 0.808 271 P CB 0.317 32.038 31.700 0.035 0.000 0.779 272 N N -1.250 117.458 118.700 0.013 0.000 2.409 272 N HA -0.072 4.671 4.740 0.005 0.000 0.179 272 N C 1.528 177.060 175.510 0.037 0.000 1.032 272 N CA 0.735 53.809 53.050 0.039 0.000 0.898 272 N CB -0.165 38.355 38.487 0.055 0.000 0.971 272 N HN -0.060 nan 8.380 nan 0.000 0.441 273 K N 0.364 120.774 120.400 0.017 0.000 2.314 273 K HA 0.163 4.486 4.320 0.005 0.000 0.198 273 K C 0.219 176.914 176.600 0.159 0.000 1.045 273 K CA 0.057 56.362 56.287 0.030 0.000 0.988 273 K CB 0.255 32.690 32.500 -0.110 0.000 0.783 273 K HN -0.009 nan 8.250 nan 0.000 0.484 274 R N 1.158 121.748 120.500 0.150 0.000 2.570 274 R HA 0.052 4.395 4.340 0.005 0.000 0.277 274 R C -0.219 176.168 176.300 0.145 0.000 1.039 274 R CA -0.025 56.184 56.100 0.181 0.000 1.065 274 R CB 0.180 30.567 30.300 0.146 0.000 0.964 274 R HN 0.191 nan 8.270 nan 0.000 0.428 275 I N 3.260 123.908 120.570 0.131 0.000 2.692 275 I HA -0.059 4.114 4.170 0.005 0.000 0.284 275 I C 0.321 176.510 176.117 0.120 0.000 1.159 275 I CA 0.394 61.767 61.300 0.121 0.000 1.423 275 I CB 0.801 38.867 38.000 0.110 0.000 1.380 275 I HN 0.804 nan 8.210 nan 0.000 0.580 276 S N 5.825 121.594 115.700 0.116 0.000 2.603 276 S HA 0.372 4.845 4.470 0.005 0.000 0.268 276 S C 1.075 175.755 174.600 0.134 0.000 1.317 276 S CA -0.170 58.104 58.200 0.123 0.000 1.012 276 S CB 1.675 64.935 63.200 0.100 0.000 0.926 276 S HN 0.823 nan 8.310 nan 0.000 0.539 277 A N 1.943 124.858 122.820 0.159 0.000 1.883 277 A HA -0.114 4.209 4.320 0.005 0.000 0.217 277 A C 2.132 179.751 177.584 0.057 0.000 1.186 277 A CA 2.082 54.181 52.037 0.103 0.000 0.624 277 A CB -1.115 17.934 19.000 0.082 0.000 0.822 277 A HN 0.855 nan 8.150 nan 0.000 0.444 278 K N 0.048 120.486 120.400 0.062 0.000 2.032 278 K HA -0.027 4.296 4.320 0.005 0.000 0.209 278 K C 2.013 178.657 176.600 0.074 0.000 1.048 278 K CA 1.742 58.054 56.287 0.043 0.000 0.927 278 K CB -0.647 31.878 32.500 0.041 0.000 0.712 278 K HN 0.362 nan 8.250 nan 0.000 0.441 279 A N 0.184 123.063 122.820 0.099 0.000 1.969 279 A HA -0.005 4.318 4.320 0.005 0.000 0.218 279 A C 2.301 179.997 177.584 0.187 0.000 1.169 279 A CA 1.844 53.958 52.037 0.127 0.000 0.635 279 A CB -0.868 18.204 19.000 0.119 0.000 0.810 279 A HN 0.387 nan 8.150 nan 0.000 0.445 280 A N -0.131 122.803 122.820 0.190 0.000 1.933 280 A HA -0.021 4.302 4.320 0.005 0.000 0.218 280 A C 2.060 179.893 177.584 0.415 0.000 1.175 280 A CA 1.366 53.573 52.037 0.283 0.000 0.628 280 A CB -0.579 18.553 19.000 0.220 0.000 0.814 280 A HN 0.477 nan 8.150 nan 0.000 0.444 281 L N -1.006 120.343 121.223 0.210 0.000 2.191 281 L HA -0.163 4.180 4.340 0.005 0.000 0.212 281 L C 2.657 179.756 176.870 0.381 0.000 1.103 281 L CA 0.903 55.829 54.840 0.143 0.000 0.769 281 L CB -0.311 41.690 42.059 -0.095 0.000 0.908 281 L HN 0.434 nan 8.230 nan 0.000 0.438 282 A N -1.943 121.067 122.820 0.317 0.000 2.251 282 A HA -0.040 4.283 4.320 0.005 0.000 0.209 282 A C 0.715 178.484 177.584 0.310 0.000 1.187 282 A CA -0.155 52.046 52.037 0.273 0.000 0.823 282 A CB -0.724 18.377 19.000 0.168 0.000 0.846 282 A HN 0.413 nan 8.150 nan 0.000 0.486 283 H N 0.228 119.494 119.070 0.326 0.000 2.815 283 H HA 0.211 4.772 4.556 0.007 0.000 0.350 283 H C -1.677 173.760 175.328 0.182 0.000 1.080 283 H CA -1.000 55.181 56.048 0.222 0.000 1.433 283 H CB 0.975 30.854 29.762 0.195 0.000 1.432 283 H HN -0.020 nan 8.280 nan 0.000 0.592 284 P HA -0.195 nan 4.420 nan 0.000 0.220 284 P C 1.046 178.464 177.300 0.197 0.000 1.144 284 P CA 0.907 64.044 63.100 0.063 0.000 0.800 284 P CB -0.076 31.583 31.700 -0.069 0.000 0.772 285 F N -0.424 119.645 119.950 0.200 0.000 2.202 285 F HA -0.147 4.383 4.527 0.004 0.000 0.301 285 F C 1.408 177.008 175.800 -0.333 0.000 1.082 285 F CA 1.350 59.246 58.000 -0.173 0.000 1.313 285 F CB -0.644 38.050 39.000 -0.511 0.000 1.024 285 F HN -0.173 nan 8.300 nan 0.000 0.495 286 F N 0.026 120.029 119.950 0.089 0.000 2.732 286 F HA 0.097 4.626 4.527 0.005 0.000 0.303 286 F C 2.255 177.958 175.800 -0.162 0.000 1.110 286 F CA 0.052 57.974 58.000 -0.130 0.000 1.355 286 F CB -1.112 37.891 39.000 0.005 0.000 1.081 286 F HN 0.071 nan 8.300 nan 0.000 0.565 287 Q N 1.634 121.447 119.800 0.021 0.000 2.135 287 Q HA -0.213 4.130 4.340 0.005 0.000 0.204 287 Q C 0.559 176.522 176.000 -0.060 0.000 0.981 287 Q CA 2.076 57.876 55.803 -0.004 0.000 0.856 287 Q CB -0.194 28.544 28.738 -0.001 0.000 0.902 287 Q HN 0.510 nan 8.270 nan 0.000 0.425 288 D N -0.409 119.927 120.400 -0.107 0.000 2.593 288 D HA 0.067 4.711 4.640 0.005 0.000 0.241 288 D C 0.111 176.312 176.300 -0.164 0.000 1.257 288 D CA -0.430 53.497 54.000 -0.122 0.000 0.828 288 D CB -0.244 40.492 40.800 -0.106 0.000 1.049 288 D HN -0.024 nan 8.370 nan 0.000 0.490 289 V N 1.395 121.185 119.914 -0.206 0.000 2.763 289 V HA 0.388 4.512 4.120 0.005 0.000 0.306 289 V C 0.354 176.315 176.094 -0.221 0.000 1.059 289 V CA 0.881 63.028 62.300 -0.255 0.000 1.138 289 V CB 0.772 32.313 31.823 -0.470 0.000 0.940 289 V HN 0.636 nan 8.190 nan 0.000 0.489 290 T N 3.259 117.712 114.554 -0.168 0.000 2.804 290 T HA 0.483 4.836 4.350 0.005 0.000 0.290 290 T C -0.652 173.995 174.700 -0.088 0.000 1.099 290 T CA -0.893 61.137 62.100 -0.116 0.000 1.011 290 T CB 1.670 70.485 68.868 -0.088 0.000 1.291 290 T HN 0.637 nan 8.240 nan 0.000 0.523 291 K N 1.883 122.249 120.400 -0.056 0.000 2.562 291 K HA 0.439 4.763 4.320 0.005 0.000 0.206 291 K C -2.623 173.957 176.600 -0.034 0.000 1.033 291 K CA -1.686 54.583 56.287 -0.031 0.000 1.029 291 K CB 0.340 32.838 32.500 -0.003 0.000 1.393 291 K HN 0.417 nan 8.250 nan 0.000 0.539 292 P HA 0.029 nan 4.420 nan 0.000 0.272 292 P C -0.877 176.400 177.300 -0.037 0.000 1.230 292 P CA -0.608 62.463 63.100 -0.049 0.000 0.788 292 P CB 0.757 32.415 31.700 -0.070 0.000 0.949 293 V N 1.510 121.416 119.914 -0.012 0.000 2.498 293 V HA 0.380 4.503 4.120 0.005 0.000 0.279 293 V C -1.766 174.341 176.094 0.022 0.000 1.048 293 V CA -1.677 60.627 62.300 0.006 0.000 0.967 293 V CB 0.358 32.196 31.823 0.024 0.000 0.988 293 V HN 0.572 nan 8.190 nan 0.000 0.473 294 P HA 0.244 nan 4.420 nan 0.000 0.279 294 P C -0.700 176.685 177.300 0.142 0.000 1.252 294 P CA -0.427 62.710 63.100 0.062 0.000 0.811 294 P CB 0.750 32.376 31.700 -0.123 0.000 1.035 295 H N 2.215 121.376 119.070 0.151 0.000 2.705 295 H HA 0.318 4.877 4.556 0.005 0.000 0.291 295 H C -0.698 174.741 175.328 0.185 0.000 1.085 295 H CA -0.390 55.734 56.048 0.127 0.000 1.357 295 H CB 0.216 30.038 29.762 0.100 0.000 1.419 295 H HN 0.274 nan 8.280 nan 0.000 0.462 296 L N 5.970 127.021 121.223 -0.287 0.000 2.305 296 L HA 0.370 4.713 4.340 0.005 0.000 0.284 296 L C 0.370 177.053 176.870 -0.311 0.000 1.013 296 L CA -0.673 54.057 54.840 -0.183 0.000 0.819 296 L CB 1.810 43.778 42.059 -0.152 0.000 1.227 296 L HN 0.414 nan 8.230 nan 0.000 0.417 297 R N 5.193 125.601 120.500 -0.154 0.000 2.246 297 R HA 0.581 4.925 4.340 0.005 0.000 0.332 297 R C -1.240 175.044 176.300 -0.027 0.000 0.974 297 R CA -0.363 55.676 56.100 -0.101 0.000 0.837 297 R CB 0.756 31.043 30.300 -0.022 0.000 1.145 297 R HN 0.651 nan 8.270 nan 0.000 0.467 298 L N 0.000 121.203 121.223 -0.033 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.848 54.840 0.013 0.000 0.813 298 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502