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 1aq1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLXX 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 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.397 32.600 -0.338 0.000 1.302 2 E N -0.840 119.331 120.200 -0.048 0.000 2.489 2 E HA 0.139 4.491 4.350 0.004 0.000 0.193 2 E C 0.449 176.992 176.600 -0.095 0.000 1.057 2 E CA 0.432 56.797 56.400 -0.058 0.000 0.866 2 E CB -0.327 29.341 29.700 -0.052 0.000 0.916 2 E HN 0.532 nan 8.360 nan 0.000 0.500 3 N N 0.169 118.778 118.700 -0.151 0.000 2.446 3 N HA 0.057 4.800 4.740 0.004 0.000 0.179 3 N C -0.451 174.740 175.510 -0.531 0.000 1.054 3 N CA 0.388 53.225 53.050 -0.356 0.000 0.905 3 N CB 0.165 38.346 38.487 -0.510 0.000 0.973 3 N HN 0.099 nan 8.380 nan 0.000 0.448 4 F N 0.666 120.547 119.950 -0.114 0.000 2.508 4 F HA 0.351 4.881 4.527 0.004 0.000 0.325 4 F C 0.494 176.228 175.800 -0.110 0.000 1.090 4 F CA -0.908 57.027 58.000 -0.109 0.000 0.945 4 F CB 1.740 40.666 39.000 -0.124 0.000 1.156 4 F HN -0.287 nan 8.300 nan 0.000 0.463 5 Q N 3.465 123.315 119.800 0.082 0.000 2.368 5 Q HA 0.279 4.622 4.340 0.004 0.000 0.263 5 Q C -0.974 175.022 176.000 -0.005 0.000 1.009 5 Q CA -0.786 55.021 55.803 0.007 0.000 0.818 5 Q CB 0.969 29.697 28.738 -0.018 0.000 1.239 5 Q HN 0.550 nan 8.270 nan 0.000 0.464 6 K N 2.978 123.340 120.400 -0.064 0.000 2.402 6 K HA 0.036 4.359 4.320 0.004 0.000 0.285 6 K C 0.478 177.045 176.600 -0.055 0.000 1.054 6 K CA -0.205 56.014 56.287 -0.112 0.000 1.001 6 K CB 1.042 33.358 32.500 -0.305 0.000 0.946 6 K HN 0.500 nan 8.250 nan 0.000 0.473 7 V N 2.922 122.822 119.914 -0.023 0.000 2.426 7 V HA -0.116 4.007 4.120 0.004 0.000 0.242 7 V C 0.445 176.551 176.094 0.021 0.000 1.036 7 V CA 1.183 63.474 62.300 -0.015 0.000 1.044 7 V CB -0.360 31.434 31.823 -0.048 0.000 0.688 7 V HN 0.935 nan 8.190 nan 0.000 0.462 8 E N -1.117 119.124 120.200 0.069 0.000 2.389 8 E HA 0.281 4.634 4.350 0.004 0.000 0.281 8 E C -0.981 175.750 176.600 0.219 0.000 1.072 8 E CA -0.850 55.622 56.400 0.121 0.000 0.845 8 E CB 1.200 30.943 29.700 0.072 0.000 1.239 8 E HN 0.010 nan 8.360 nan 0.000 0.434 9 K N 2.850 123.385 120.400 0.224 0.000 2.378 9 K HA 0.191 4.514 4.320 0.004 0.000 0.288 9 K C 0.698 177.309 176.600 0.018 0.000 1.057 9 K CA -0.080 56.266 56.287 0.098 0.000 0.971 9 K CB 0.331 32.855 32.500 0.040 0.000 0.975 9 K HN 0.667 nan 8.250 nan 0.000 0.475 10 I N 0.363 120.924 120.570 -0.015 0.000 4.057 10 I HA 0.372 4.545 4.170 0.004 0.000 0.334 10 I C 0.521 176.621 176.117 -0.027 0.000 1.308 10 I CA -0.440 60.871 61.300 0.019 0.000 1.125 10 I CB 0.834 38.897 38.000 0.105 0.000 1.034 10 I HN 0.556 nan 8.210 nan 0.000 0.401 11 G N 1.146 109.893 108.800 -0.088 0.000 2.489 11 G HA2 0.419 4.382 3.960 0.004 0.000 0.291 11 G HA3 0.419 4.382 3.960 0.004 0.000 0.291 11 G C -1.946 172.879 174.900 -0.126 0.000 1.487 11 G CA -0.658 44.390 45.100 -0.087 0.000 0.795 11 G HN 0.194 nan 8.290 nan 0.000 0.513 12 E N 0.161 120.303 120.200 -0.096 0.000 2.149 12 E HA 0.514 4.867 4.350 0.004 0.000 0.255 12 E C 0.663 177.217 176.600 -0.076 0.000 0.888 12 E CA -0.515 55.828 56.400 -0.096 0.000 0.742 12 E CB 1.793 31.444 29.700 -0.082 0.000 1.164 12 E HN 0.707 nan 8.360 nan 0.000 0.422 13 G N 1.121 109.883 108.800 -0.064 0.000 2.616 13 G HA2 0.042 4.005 3.960 0.004 0.000 0.268 13 G HA3 0.042 4.005 3.960 0.004 0.000 0.268 13 G C 0.899 175.757 174.900 -0.070 0.000 1.213 13 G CA -0.420 44.657 45.100 -0.038 0.000 0.926 13 G HN 0.422 nan 8.290 nan 0.000 0.523 14 T N -0.415 114.084 114.554 -0.093 0.000 2.759 14 T HA -0.170 4.182 4.350 0.004 0.000 0.269 14 T C 1.706 176.101 174.700 -0.508 0.000 1.042 14 T CA 1.887 63.812 62.100 -0.291 0.000 1.140 14 T CB -0.273 68.402 68.868 -0.322 0.000 0.864 14 T HN 0.492 nan 8.240 nan 0.000 0.455 15 Y N 0.639 120.922 120.300 -0.028 0.000 2.524 15 Y HA 0.490 5.043 4.550 0.005 0.000 0.270 15 Y C 1.537 177.413 175.900 -0.040 0.000 1.094 15 Y CA -0.088 57.993 58.100 -0.031 0.000 1.276 15 Y CB 0.581 39.024 38.460 -0.028 0.000 1.130 15 Y HN 0.324 nan 8.280 nan 0.000 0.536 16 G N -0.961 107.892 108.800 0.089 0.000 2.550 16 G HA2 0.451 4.413 3.960 0.004 0.000 0.293 16 G HA3 0.451 4.413 3.960 0.004 0.000 0.293 16 G C -1.732 173.152 174.900 -0.026 0.000 1.402 16 G CA -0.840 44.276 45.100 0.027 0.000 0.784 16 G HN -0.204 nan 8.290 nan 0.000 0.482 17 V N -0.458 119.411 119.914 -0.074 0.000 2.881 17 V HA 0.492 4.614 4.120 0.004 0.000 0.303 17 V C 0.264 176.189 176.094 -0.281 0.000 1.070 17 V CA -0.420 61.742 62.300 -0.230 0.000 1.074 17 V CB 1.389 32.994 31.823 -0.363 0.000 1.012 17 V HN 0.545 nan 8.190 nan 0.000 0.482 18 V N 3.702 123.404 119.914 -0.353 0.000 2.487 18 V HA 0.514 4.636 4.120 0.004 0.000 0.298 18 V C -1.017 174.887 176.094 -0.317 0.000 1.028 18 V CA -0.605 61.572 62.300 -0.206 0.000 0.860 18 V CB 1.381 33.172 31.823 -0.054 0.000 0.991 18 V HN 0.744 nan 8.190 nan 0.000 0.427 19 Y N 2.122 122.454 120.300 0.053 0.000 2.524 19 Y HA 0.526 5.077 4.550 0.003 0.000 0.344 19 Y C 0.222 176.123 175.900 0.002 0.000 1.012 19 Y CA -1.025 57.092 58.100 0.029 0.000 1.068 19 Y CB 1.654 40.124 38.460 0.018 0.000 1.249 19 Y HN 0.468 nan 8.280 nan 0.000 0.468 20 K N 1.808 122.277 120.400 0.114 0.000 2.234 20 K HA 0.795 5.118 4.320 0.004 0.000 0.282 20 K C -1.080 175.474 176.600 -0.076 0.000 1.039 20 K CA -0.146 56.060 56.287 -0.134 0.000 0.928 20 K CB 0.528 32.835 32.500 -0.321 0.000 1.039 20 K HN 0.858 nan 8.250 nan 0.000 0.470 21 A N 3.945 126.704 122.820 -0.103 0.000 2.569 21 A HA 0.574 4.897 4.320 0.004 0.000 0.290 21 A C -1.475 176.112 177.584 0.005 0.000 1.136 21 A CA -0.942 51.086 52.037 -0.016 0.000 0.710 21 A CB 1.512 20.537 19.000 0.042 0.000 1.303 21 A HN 0.830 nan 8.150 nan 0.000 0.413 22 R N 1.205 121.737 120.500 0.054 0.000 2.480 22 R HA 0.306 4.649 4.340 0.004 0.000 0.306 22 R C -0.999 175.339 176.300 0.063 0.000 0.958 22 R CA -0.626 55.500 56.100 0.043 0.000 0.861 22 R CB 0.989 31.283 30.300 -0.009 0.000 1.171 22 R HN 0.784 nan 8.270 nan 0.000 0.445 23 N N 3.943 122.665 118.700 0.038 0.000 2.416 23 N HA -0.037 4.705 4.740 0.004 0.000 0.271 23 N C 0.296 175.680 175.510 -0.210 0.000 1.245 23 N CA 0.528 53.447 53.050 -0.218 0.000 0.940 23 N CB 0.965 39.358 38.487 -0.157 0.000 1.175 23 N HN 0.668 nan 8.380 nan 0.000 0.483 24 K N 2.678 122.922 120.400 -0.260 0.000 2.160 24 K HA -0.133 4.190 4.320 0.004 0.000 0.206 24 K C 1.162 177.678 176.600 -0.140 0.000 1.047 24 K CA 1.333 57.518 56.287 -0.170 0.000 0.930 24 K CB 0.253 32.651 32.500 -0.171 0.000 0.720 24 K HN 0.530 nan 8.250 nan 0.000 0.450 25 L N -1.238 119.886 121.223 -0.164 0.000 2.537 25 L HA -0.013 4.330 4.340 0.004 0.000 0.224 25 L C 2.170 178.986 176.870 -0.091 0.000 1.065 25 L CA 0.550 55.322 54.840 -0.114 0.000 0.860 25 L CB 0.403 42.392 42.059 -0.115 0.000 1.086 25 L HN 0.159 nan 8.230 nan 0.000 0.482 26 T N -4.361 110.131 114.554 -0.104 0.000 3.057 26 T HA 0.235 4.588 4.350 0.004 0.000 0.254 26 T C 1.601 176.273 174.700 -0.046 0.000 1.094 26 T CA 0.640 62.699 62.100 -0.068 0.000 1.088 26 T CB 0.587 69.414 68.868 -0.067 0.000 0.934 26 T HN 0.350 nan 8.240 nan 0.000 0.497 27 G N 1.019 109.788 108.800 -0.052 0.000 2.253 27 G HA2 -0.271 3.692 3.960 0.004 0.000 0.251 27 G HA3 -0.271 3.692 3.960 0.004 0.000 0.251 27 G C -0.018 174.880 174.900 -0.005 0.000 0.998 27 G CA 0.266 45.349 45.100 -0.028 0.000 0.621 27 G HN 0.795 nan 8.290 nan 0.000 0.524 28 E N 0.457 120.663 120.200 0.010 0.000 2.437 28 E HA 0.438 4.791 4.350 0.004 0.000 0.263 28 E C 0.375 177.004 176.600 0.050 0.000 1.030 28 E CA -0.032 56.394 56.400 0.043 0.000 0.934 28 E CB 0.923 30.663 29.700 0.066 0.000 0.943 28 E HN 0.401 nan 8.360 nan 0.000 0.444 29 V N 5.469 125.413 119.914 0.050 0.000 2.370 29 V HA 0.423 4.545 4.120 0.004 0.000 0.279 29 V C -0.043 176.071 176.094 0.035 0.000 1.029 29 V CA -0.277 62.020 62.300 -0.005 0.000 0.870 29 V CB 0.924 32.722 31.823 -0.042 0.000 0.984 29 V HN 0.580 nan 8.190 nan 0.000 0.451 30 V N 2.571 122.486 119.914 0.001 0.000 3.158 30 V HA 1.025 5.148 4.120 0.004 0.000 0.311 30 V C -0.188 175.926 176.094 0.033 0.000 1.181 30 V CA -1.064 61.290 62.300 0.090 0.000 1.054 30 V CB 2.099 33.998 31.823 0.126 0.000 1.085 30 V HN 0.942 nan 8.190 nan 0.000 0.446 31 A N 1.817 124.751 122.820 0.190 0.000 2.258 31 A HA 0.811 5.134 4.320 0.004 0.000 0.316 31 A C -0.937 176.766 177.584 0.199 0.000 1.279 31 A CA -0.420 51.755 52.037 0.230 0.000 0.876 31 A CB 0.720 19.927 19.000 0.345 0.000 1.170 31 A HN 1.338 nan 8.150 nan 0.000 0.520 32 L N 2.570 123.881 121.223 0.147 0.000 2.287 32 L HA 0.556 4.898 4.340 0.004 0.000 0.287 32 L C -0.074 176.930 176.870 0.222 0.000 1.022 32 L CA -0.139 54.765 54.840 0.106 0.000 0.814 32 L CB 1.217 43.266 42.059 -0.017 0.000 1.217 32 L HN 0.642 nan 8.230 nan 0.000 0.420 33 K N 4.991 125.519 120.400 0.213 0.000 2.274 33 K HA 0.380 4.703 4.320 0.004 0.000 0.262 33 K C -1.005 175.680 176.600 0.141 0.000 0.961 33 K CA -0.707 55.696 56.287 0.194 0.000 0.833 33 K CB 1.045 33.695 32.500 0.250 0.000 1.102 33 K HN 0.615 nan 8.250 nan 0.000 0.436 34 K N 7.074 127.535 120.400 0.100 0.000 2.316 34 K HA 0.212 4.535 4.320 0.004 0.000 0.267 34 K C -0.084 176.455 176.600 -0.103 0.000 1.025 34 K CA -0.713 55.509 56.287 -0.109 0.000 0.896 34 K CB 0.575 33.056 32.500 -0.031 0.000 1.124 34 K HN 0.512 nan 8.250 nan 0.000 0.451 45 P HA 0.130 nan 4.420 nan 0.000 0.264 45 P C 1.117 178.392 177.300 -0.042 0.000 1.183 45 P CA 0.372 63.454 63.100 -0.030 0.000 0.763 45 P CB 0.737 32.420 31.700 -0.028 0.000 0.807 46 S N 1.163 116.853 115.700 -0.016 0.000 2.382 46 S HA -0.164 4.308 4.470 0.004 0.000 0.228 46 S C 1.763 176.347 174.600 -0.028 0.000 1.027 46 S CA 1.689 59.881 58.200 -0.012 0.000 0.991 46 S CB -1.310 61.893 63.200 0.006 0.000 0.823 46 S HN 0.534 nan 8.310 nan 0.000 0.469 47 T N 2.642 117.180 114.554 -0.026 0.000 2.720 47 T HA 0.003 4.355 4.350 0.004 0.000 0.268 47 T C 2.200 176.870 174.700 -0.050 0.000 1.037 47 T CA 1.484 63.566 62.100 -0.029 0.000 1.144 47 T CB -0.786 68.070 68.868 -0.020 0.000 0.864 47 T HN 0.624 nan 8.240 nan 0.000 0.444 48 A N 1.448 124.228 122.820 -0.067 0.000 1.902 48 A HA -0.046 4.277 4.320 0.004 0.000 0.217 48 A C 2.224 179.737 177.584 -0.119 0.000 1.181 48 A CA 1.087 53.063 52.037 -0.100 0.000 0.623 48 A CB -0.636 18.294 19.000 -0.117 0.000 0.818 48 A HN 0.395 nan 8.150 nan 0.000 0.443 49 I N -0.321 120.176 120.570 -0.121 0.000 2.163 49 I HA -0.221 3.952 4.170 0.004 0.000 0.243 49 I C 2.600 178.671 176.117 -0.077 0.000 1.085 49 I CA 1.654 62.879 61.300 -0.125 0.000 1.347 49 I CB -1.206 36.727 38.000 -0.113 0.000 1.044 49 I HN 0.350 nan 8.210 nan 0.000 0.408 50 R N 0.082 120.550 120.500 -0.054 0.000 2.075 50 R HA -0.135 4.208 4.340 0.004 0.000 0.232 50 R C 2.246 178.517 176.300 -0.048 0.000 1.126 50 R CA 0.894 56.971 56.100 -0.038 0.000 0.963 50 R CB -0.094 30.192 30.300 -0.024 0.000 0.858 50 R HN 0.291 nan 8.270 nan 0.000 0.435 51 E N 0.559 120.723 120.200 -0.059 0.000 2.051 51 E HA -0.166 4.187 4.350 0.004 0.000 0.192 51 E C 1.988 178.536 176.600 -0.087 0.000 0.991 51 E CA 1.037 57.398 56.400 -0.065 0.000 0.799 51 E CB -0.039 29.619 29.700 -0.071 0.000 0.748 51 E HN 0.210 nan 8.360 nan 0.000 0.449 52 I N 1.009 121.513 120.570 -0.110 0.000 2.226 52 I HA -0.198 3.974 4.170 0.004 0.000 0.245 52 I C 2.314 178.368 176.117 -0.106 0.000 1.100 52 I CA 0.938 62.160 61.300 -0.129 0.000 1.374 52 I CB -1.309 36.600 38.000 -0.151 0.000 1.057 52 I HN -0.041 nan 8.210 nan 0.000 0.413 53 S N 0.961 116.612 115.700 -0.081 0.000 2.370 53 S HA -0.174 4.298 4.470 0.004 0.000 0.226 53 S C 1.973 176.542 174.600 -0.052 0.000 1.033 53 S CA 1.112 59.276 58.200 -0.059 0.000 1.011 53 S CB -0.421 62.756 63.200 -0.039 0.000 0.852 53 S HN 0.273 nan 8.310 nan 0.000 0.457 54 L N 1.188 122.381 121.223 -0.050 0.000 2.265 54 L HA 0.075 4.417 4.340 0.004 0.000 0.215 54 L C 1.764 178.604 176.870 -0.049 0.000 1.117 54 L CA 1.182 55.997 54.840 -0.042 0.000 0.782 54 L CB -0.451 41.587 42.059 -0.035 0.000 0.914 54 L HN 0.309 nan 8.230 nan 0.000 0.441 55 L N -1.514 119.665 121.223 -0.073 0.000 2.341 55 L HA -0.120 4.223 4.340 0.004 0.000 0.214 55 L C 2.219 179.054 176.870 -0.059 0.000 1.115 55 L CA 0.554 55.341 54.840 -0.089 0.000 0.820 55 L CB -0.394 41.567 42.059 -0.163 0.000 0.944 55 L HN 0.196 nan 8.230 nan 0.000 0.452 56 K N 0.444 120.808 120.400 -0.059 0.000 2.209 56 K HA -0.152 4.170 4.320 0.004 0.000 0.204 56 K C 1.341 177.936 176.600 -0.008 0.000 1.048 56 K CA 1.126 57.387 56.287 -0.043 0.000 0.940 56 K CB -0.037 32.433 32.500 -0.050 0.000 0.729 56 K HN 0.417 nan 8.250 nan 0.000 0.451 57 E N 0.580 120.778 120.200 -0.004 0.000 2.479 57 E HA -0.004 4.348 4.350 0.004 0.000 0.193 57 E C -0.137 176.488 176.600 0.041 0.000 1.049 57 E CA -0.130 56.278 56.400 0.012 0.000 0.870 57 E CB 0.274 29.971 29.700 -0.005 0.000 0.944 57 E HN 0.025 nan 8.360 nan 0.000 0.492 58 L N 2.370 123.633 121.223 0.067 0.000 2.422 58 L HA 0.195 4.537 4.340 0.004 0.000 0.256 58 L C -1.124 175.910 176.870 0.272 0.000 1.202 58 L CA 0.085 55.040 54.840 0.192 0.000 1.119 58 L CB -0.394 41.770 42.059 0.175 0.000 1.383 58 L HN -0.123 nan 8.230 nan 0.000 0.411 59 N N 1.888 120.712 118.700 0.208 0.000 2.421 59 N HA 0.545 5.288 4.740 0.004 0.000 0.285 59 N C -1.174 174.250 175.510 -0.143 0.000 1.027 59 N CA -0.621 52.471 53.050 0.070 0.000 0.918 59 N CB 0.989 39.494 38.487 0.030 0.000 1.152 59 N HN 0.469 nan 8.380 nan 0.000 0.485 60 H N 0.728 119.634 119.070 -0.275 0.000 3.064 60 H HA 0.253 4.811 4.556 0.004 0.000 0.352 60 H C -2.140 173.063 175.328 -0.209 0.000 1.260 60 H CA -1.525 54.249 56.048 -0.456 0.000 1.160 60 H CB 1.889 31.169 29.762 -0.803 0.000 1.879 60 H HN 0.310 nan 8.280 nan 0.000 0.544 61 P HA -0.105 nan 4.420 nan 0.000 0.219 61 P C -0.250 177.032 177.300 -0.030 0.000 1.146 61 P CA 1.299 64.250 63.100 -0.247 0.000 0.808 61 P CB 0.239 31.741 31.700 -0.330 0.000 0.779 62 N N -0.668 118.152 118.700 0.199 0.000 2.321 62 N HA 0.258 5.000 4.740 0.004 0.000 0.242 62 N C -0.173 175.394 175.510 0.096 0.000 1.141 62 N CA -0.110 53.023 53.050 0.140 0.000 0.864 62 N CB 0.188 38.744 38.487 0.115 0.000 1.100 62 N HN 0.152 nan 8.380 nan 0.000 0.510 63 I N 0.879 121.531 120.570 0.136 0.000 2.478 63 I HA 0.235 4.408 4.170 0.004 0.000 0.287 63 I C -0.203 176.025 176.117 0.185 0.000 1.042 63 I CA -1.161 60.256 61.300 0.195 0.000 1.067 63 I CB 2.127 40.314 38.000 0.310 0.000 1.233 63 I HN -0.225 nan 8.210 nan 0.000 0.431 64 V N 5.529 125.553 119.914 0.184 0.000 2.584 64 V HA -0.122 4.001 4.120 0.004 0.000 0.303 64 V C 0.687 176.925 176.094 0.240 0.000 1.035 64 V CA 0.108 62.497 62.300 0.149 0.000 1.172 64 V CB 0.024 31.872 31.823 0.042 0.000 0.896 64 V HN 0.704 nan 8.190 nan 0.000 0.486 65 K N 4.893 125.416 120.400 0.205 0.000 2.412 65 K HA 0.157 4.479 4.320 0.004 0.000 0.284 65 K C -0.440 176.318 176.600 0.263 0.000 1.046 65 K CA -0.386 56.014 56.287 0.189 0.000 0.999 65 K CB 0.362 32.931 32.500 0.116 0.000 0.941 65 K HN 0.548 nan 8.250 nan 0.000 0.474 66 L N 7.422 128.734 121.223 0.148 0.000 2.334 66 L HA 0.167 4.510 4.340 0.004 0.000 0.286 66 L C 0.220 177.016 176.870 -0.125 0.000 1.108 66 L CA 0.276 55.040 54.840 -0.128 0.000 0.875 66 L CB 0.089 42.037 42.059 -0.185 0.000 1.246 66 L HN 0.890 nan 8.230 nan 0.000 0.439 67 L N 2.581 123.731 121.223 -0.121 0.000 1.988 67 L HA 0.051 4.394 4.340 0.004 0.000 0.207 67 L C 0.263 177.093 176.870 -0.067 0.000 1.071 67 L CA 1.049 55.858 54.840 -0.050 0.000 0.744 67 L CB -0.218 41.844 42.059 0.004 0.000 0.893 67 L HN 0.572 nan 8.230 nan 0.000 0.433 68 D N -1.743 118.590 120.400 -0.112 0.000 2.596 68 D HA 0.403 5.046 4.640 0.004 0.000 0.234 68 D C -1.203 175.018 176.300 -0.131 0.000 1.181 68 D CA -0.280 53.676 54.000 -0.073 0.000 0.856 68 D CB 3.452 44.258 40.800 0.009 0.000 1.498 68 D HN -0.329 nan 8.370 nan 0.000 0.446 69 V N 2.061 121.926 119.914 -0.080 0.000 2.349 69 V HA 0.368 4.490 4.120 0.004 0.000 0.284 69 V C -0.020 176.080 176.094 0.009 0.000 1.014 69 V CA -0.550 61.706 62.300 -0.075 0.000 0.826 69 V CB 1.101 32.873 31.823 -0.085 0.000 1.009 69 V HN 0.372 nan 8.190 nan 0.000 0.431 70 I N 4.665 125.266 120.570 0.052 0.000 2.304 70 I HA 0.333 4.505 4.170 0.004 0.000 0.291 70 I C -0.054 176.195 176.117 0.221 0.000 1.018 70 I CA -0.449 60.925 61.300 0.124 0.000 1.260 70 I CB 0.818 38.882 38.000 0.107 0.000 1.390 70 I HN 0.572 nan 8.210 nan 0.000 0.475 71 H N 6.172 125.283 119.070 0.068 0.000 2.556 71 H HA 0.348 4.907 4.556 0.004 0.000 0.240 71 H C -0.672 174.701 175.328 0.074 0.000 1.543 71 H CA -0.806 55.280 56.048 0.063 0.000 1.287 71 H CB -0.041 29.734 29.762 0.022 0.000 1.529 71 H HN 0.617 nan 8.280 nan 0.000 0.553 72 T N 0.095 114.804 114.554 0.258 0.000 2.918 72 T HA 0.270 4.622 4.350 0.004 0.000 0.286 72 T C 0.144 174.926 174.700 0.136 0.000 1.026 72 T CA -1.086 61.089 62.100 0.126 0.000 1.031 72 T CB 1.322 70.262 68.868 0.120 0.000 1.046 72 T HN 0.511 nan 8.240 nan 0.000 0.479 73 E N 0.947 121.177 120.200 0.050 0.000 2.165 73 E HA -0.308 4.045 4.350 0.004 0.000 0.203 73 E C -0.046 176.597 176.600 0.072 0.000 1.335 73 E CA 0.413 56.843 56.400 0.049 0.000 0.708 73 E CB -1.795 27.949 29.700 0.072 0.000 1.105 73 E HN 0.850 nan 8.360 nan 0.000 0.346 74 N N -0.175 118.560 118.700 0.059 0.000 2.721 74 N HA -0.240 4.503 4.740 0.004 0.000 0.249 74 N C -0.940 174.678 175.510 0.179 0.000 1.072 74 N CA 2.067 55.203 53.050 0.143 0.000 0.710 74 N CB -0.165 38.371 38.487 0.081 0.000 0.993 74 N HN 0.570 nan 8.380 nan 0.000 0.547 75 K N -1.301 119.223 120.400 0.208 0.000 2.509 75 K HA 0.650 4.972 4.320 0.004 0.000 0.266 75 K C -1.261 175.381 176.600 0.070 0.000 0.987 75 K CA -1.093 55.238 56.287 0.073 0.000 0.868 75 K CB 1.749 34.240 32.500 -0.014 0.000 1.421 75 K HN -0.036 nan 8.250 nan 0.000 0.444 76 L N 1.675 122.815 121.223 -0.138 0.000 2.333 76 L HA 0.462 4.805 4.340 0.004 0.000 0.280 76 L C -1.774 174.943 176.870 -0.256 0.000 1.004 76 L CA -0.496 54.260 54.840 -0.141 0.000 0.820 76 L CB 0.852 42.795 42.059 -0.193 0.000 1.247 76 L HN 0.555 nan 8.230 nan 0.000 0.416 77 Y N 4.986 125.261 120.300 -0.042 0.000 2.350 77 Y HA 0.609 5.161 4.550 0.004 0.000 0.338 77 Y C -0.601 175.218 175.900 -0.134 0.000 0.961 77 Y CA -0.730 57.328 58.100 -0.069 0.000 1.100 77 Y CB 1.659 40.069 38.460 -0.083 0.000 1.179 77 Y HN 0.325 nan 8.280 nan 0.000 0.454 78 L N 4.389 125.603 121.223 -0.015 0.000 2.296 78 L HA 0.658 5.001 4.340 0.004 0.000 0.286 78 L C -0.847 175.845 176.870 -0.296 0.000 1.023 78 L CA -1.171 53.531 54.840 -0.230 0.000 0.812 78 L CB 1.373 43.241 42.059 -0.318 0.000 1.223 78 L HN 0.309 nan 8.230 nan 0.000 0.421 79 V N 3.450 123.123 119.914 -0.401 0.000 2.328 79 V HA 0.415 4.538 4.120 0.004 0.000 0.278 79 V C -0.239 175.662 176.094 -0.322 0.000 1.021 79 V CA -0.269 61.856 62.300 -0.293 0.000 0.838 79 V CB 0.681 32.371 31.823 -0.222 0.000 0.999 79 V HN 0.402 nan 8.190 nan 0.000 0.447 80 F N 2.023 121.980 119.950 0.012 0.000 2.557 80 F HA 0.524 5.054 4.527 0.004 0.000 0.336 80 F C 0.888 176.739 175.800 0.084 0.000 1.058 80 F CA -1.100 56.926 58.000 0.044 0.000 0.988 80 F CB 1.126 40.156 39.000 0.051 0.000 1.275 80 F HN 0.607 nan 8.300 nan 0.000 0.488 81 E N 0.443 120.831 120.200 0.314 0.000 2.404 81 E HA 0.145 4.498 4.350 0.004 0.000 0.261 81 E C -1.333 175.443 176.600 0.294 0.000 1.074 81 E CA -0.372 56.173 56.400 0.242 0.000 0.917 81 E CB 0.688 30.490 29.700 0.171 0.000 0.965 81 E HN 0.396 nan 8.360 nan 0.000 0.433 82 F N 2.492 122.501 119.950 0.098 0.000 2.415 82 F HA 0.422 4.951 4.527 0.003 0.000 0.348 82 F C -1.179 174.657 175.800 0.060 0.000 1.119 82 F CA -0.931 57.115 58.000 0.077 0.000 1.069 82 F CB 0.629 39.675 39.000 0.076 0.000 1.124 82 F HN 0.454 nan 8.300 nan 0.000 0.472 83 L N 3.995 124.942 121.223 -0.459 0.000 2.391 83 L HA 0.376 4.718 4.340 0.004 0.000 0.266 83 L C 0.955 177.460 176.870 -0.607 0.000 1.035 83 L CA -0.495 54.106 54.840 -0.399 0.000 0.877 83 L CB 0.692 42.637 42.059 -0.190 0.000 1.504 83 L HN 0.690 nan 8.230 nan 0.000 0.503 84 H N -0.848 117.992 119.070 -0.384 0.000 2.329 84 H HA 0.125 4.684 4.556 0.006 0.000 0.306 84 H C -0.280 174.912 175.328 -0.226 0.000 1.062 84 H CA 1.447 57.317 56.048 -0.297 0.000 1.364 84 H CB 0.493 30.155 29.762 -0.167 0.000 1.409 84 H HN 0.508 nan 8.280 nan 0.000 0.519 85 Q N -0.473 119.231 119.800 -0.160 0.000 2.907 85 Q HA 0.193 4.536 4.340 0.004 0.000 0.310 85 Q C -1.647 174.300 176.000 -0.088 0.000 0.861 85 Q CA -0.778 54.938 55.803 -0.145 0.000 0.769 85 Q CB 1.371 30.044 28.738 -0.108 0.000 1.465 85 Q HN 0.255 nan 8.270 nan 0.000 0.449 86 D N 0.083 120.445 120.400 -0.063 0.000 2.387 86 D HA 0.209 4.851 4.640 0.004 0.000 0.251 86 D C 0.638 176.924 176.300 -0.023 0.000 1.141 86 D CA -0.768 53.194 54.000 -0.063 0.000 0.987 86 D CB 0.903 41.666 40.800 -0.061 0.000 1.116 86 D HN 0.501 nan 8.370 nan 0.000 0.491 87 L N 0.097 121.289 121.223 -0.051 0.000 2.093 87 L HA -0.040 4.302 4.340 0.004 0.000 0.208 87 L C 1.995 178.915 176.870 0.083 0.000 1.085 87 L CA 1.773 56.615 54.840 0.003 0.000 0.755 87 L CB -0.934 41.078 42.059 -0.079 0.000 0.904 87 L HN 0.547 nan 8.230 nan 0.000 0.435 88 K N 0.391 120.808 120.400 0.027 0.000 2.032 88 K HA -0.258 4.065 4.320 0.004 0.000 0.209 88 K C 2.246 178.880 176.600 0.058 0.000 1.048 88 K CA 2.037 58.346 56.287 0.037 0.000 0.927 88 K CB -0.380 32.120 32.500 0.000 0.000 0.712 88 K HN 0.343 nan 8.250 nan 0.000 0.441 89 K N -0.941 119.493 120.400 0.056 0.000 2.032 89 K HA -0.175 4.147 4.320 0.004 0.000 0.209 89 K C 2.112 178.777 176.600 0.109 0.000 1.048 89 K CA 1.649 57.973 56.287 0.062 0.000 0.927 89 K CB -0.396 32.132 32.500 0.046 0.000 0.712 89 K HN 0.191 nan 8.250 nan 0.000 0.441 90 F N 1.481 121.438 119.950 0.012 0.000 2.102 90 F HA -0.176 4.353 4.527 0.004 0.000 0.298 90 F C 2.119 177.948 175.800 0.047 0.000 1.105 90 F CA 1.693 59.716 58.000 0.039 0.000 1.239 90 F CB -0.177 38.862 39.000 0.064 0.000 0.991 90 F HN 0.014 nan 8.300 nan 0.000 0.474 91 M N -0.137 119.506 119.600 0.072 0.000 2.117 91 M HA -0.232 4.251 4.480 0.004 0.000 0.262 91 M C 1.776 178.043 176.300 -0.057 0.000 1.065 91 M CA 1.847 57.145 55.300 -0.004 0.000 1.114 91 M CB -0.529 32.123 32.600 0.087 0.000 1.361 91 M HN 0.016 nan 8.290 nan 0.000 0.408 92 D N 0.396 120.783 120.400 -0.021 0.000 2.097 92 D HA -0.106 4.536 4.640 0.004 0.000 0.195 92 D C 1.994 178.252 176.300 -0.070 0.000 0.989 92 D CA 1.740 55.725 54.000 -0.025 0.000 0.827 92 D CB -0.240 40.560 40.800 -0.000 0.000 0.966 92 D HN 0.351 nan 8.370 nan 0.000 0.456 93 A N 0.277 123.032 122.820 -0.108 0.000 1.930 93 A HA -0.093 4.229 4.320 0.004 0.000 0.217 93 A C 2.167 179.632 177.584 -0.199 0.000 1.175 93 A CA 1.499 53.453 52.037 -0.138 0.000 0.627 93 A CB -0.232 18.690 19.000 -0.130 0.000 0.815 93 A HN 0.181 nan 8.150 nan 0.000 0.443 94 S N 0.008 115.520 115.700 -0.312 0.000 2.593 94 S HA 0.329 4.801 4.470 0.004 0.000 0.217 94 S C 1.799 176.309 174.600 -0.151 0.000 0.966 94 S CA 0.412 58.436 58.200 -0.293 0.000 0.914 94 S CB 0.027 62.939 63.200 -0.481 0.000 0.776 94 S HN 0.734 nan 8.310 nan 0.000 0.523 95 A N 1.451 124.206 122.820 -0.108 0.000 2.024 95 A HA -0.052 4.271 4.320 0.004 0.000 0.220 95 A C 1.883 179.438 177.584 -0.048 0.000 1.164 95 A CA 1.168 53.168 52.037 -0.062 0.000 0.643 95 A CB -0.417 18.558 19.000 -0.041 0.000 0.806 95 A HN 0.422 nan 8.150 nan 0.000 0.451 96 L N -1.103 120.092 121.223 -0.048 0.000 2.270 96 L HA 0.025 4.367 4.340 0.004 0.000 0.210 96 L C 2.128 178.981 176.870 -0.029 0.000 1.104 96 L CA 2.250 57.070 54.840 -0.033 0.000 0.804 96 L CB -0.394 41.648 42.059 -0.028 0.000 0.937 96 L HN 0.400 nan 8.230 nan 0.000 0.450 97 T N -1.880 112.654 114.554 -0.033 0.000 2.969 97 T HA 0.516 4.869 4.350 0.004 0.000 0.250 97 T C 0.740 175.427 174.700 -0.022 0.000 1.021 97 T CA 0.350 62.437 62.100 -0.022 0.000 1.003 97 T CB 0.442 69.303 68.868 -0.013 0.000 1.040 97 T HN 0.347 nan 8.240 nan 0.000 0.492 98 G N 1.919 110.697 108.800 -0.036 0.000 2.716 98 G HA2 -0.136 3.826 3.960 0.004 0.000 0.686 98 G HA3 -0.136 3.826 3.960 0.004 0.000 0.686 98 G C -0.562 174.332 174.900 -0.010 0.000 1.337 98 G CA -1.047 44.039 45.100 -0.023 0.000 0.829 98 G HN 0.460 nan 8.290 nan 0.000 0.599 99 I N 2.871 123.453 120.570 0.019 0.000 2.556 99 I HA 0.155 4.328 4.170 0.004 0.000 0.284 99 I C -1.351 174.814 176.117 0.079 0.000 1.114 99 I CA -1.387 59.961 61.300 0.081 0.000 1.418 99 I CB 0.738 38.856 38.000 0.197 0.000 1.394 99 I HN 0.277 nan 8.210 nan 0.000 0.552 100 P HA -0.105 nan 4.420 nan 0.000 0.264 100 P C 0.557 177.882 177.300 0.042 0.000 1.179 100 P CA -0.105 63.019 63.100 0.041 0.000 0.763 100 P CB 0.571 32.287 31.700 0.026 0.000 0.806 101 L N 6.741 127.987 121.223 0.039 0.000 2.012 101 L HA -0.107 4.235 4.340 0.004 0.000 0.210 101 L C -0.899 175.977 176.870 0.010 0.000 1.073 101 L CA 2.502 57.375 54.840 0.055 0.000 0.748 101 L CB -1.907 40.185 42.059 0.055 0.000 0.891 101 L HN 0.413 nan 8.230 nan 0.000 0.431 102 P HA -0.160 nan 4.420 nan 0.000 0.219 102 P C 1.747 178.986 177.300 -0.102 0.000 1.146 102 P CA 1.077 64.129 63.100 -0.081 0.000 0.808 102 P CB -0.025 31.628 31.700 -0.079 0.000 0.779 103 L N -1.216 119.942 121.223 -0.109 0.000 2.162 103 L HA 0.036 4.379 4.340 0.004 0.000 0.205 103 L C 2.079 178.800 176.870 -0.248 0.000 1.086 103 L CA 1.357 56.044 54.840 -0.256 0.000 0.778 103 L CB -0.930 40.987 42.059 -0.236 0.000 0.928 103 L HN -0.151 nan 8.230 nan 0.000 0.446 104 I N -0.442 120.119 120.570 -0.014 0.000 2.179 104 I HA -0.321 3.851 4.170 0.004 0.000 0.242 104 I C 2.517 178.722 176.117 0.145 0.000 1.088 104 I CA 1.459 62.844 61.300 0.142 0.000 1.357 104 I CB -0.376 37.770 38.000 0.244 0.000 1.051 104 I HN 0.260 nan 8.210 nan 0.000 0.409 105 K N 0.509 120.969 120.400 0.101 0.000 2.032 105 K HA -0.230 4.093 4.320 0.004 0.000 0.209 105 K C 2.404 179.105 176.600 0.169 0.000 1.048 105 K CA 1.896 58.253 56.287 0.118 0.000 0.927 105 K CB -0.153 32.263 32.500 -0.140 0.000 0.712 105 K HN 0.141 nan 8.250 nan 0.000 0.441 106 S N -0.492 115.221 115.700 0.021 0.000 2.359 106 S HA -0.181 4.291 4.470 0.004 0.000 0.224 106 S C 1.950 176.651 174.600 0.168 0.000 1.035 106 S CA 1.256 59.472 58.200 0.026 0.000 1.018 106 S CB -0.386 62.741 63.200 -0.122 0.000 0.876 106 S HN 0.368 nan 8.310 nan 0.000 0.448 107 Y N 1.180 121.519 120.300 0.065 0.000 2.145 107 Y HA 0.003 4.556 4.550 0.005 0.000 0.286 107 Y C 2.321 178.236 175.900 0.026 0.000 1.145 107 Y CA 0.627 58.745 58.100 0.031 0.000 1.148 107 Y CB -1.321 37.154 38.460 0.025 0.000 0.981 107 Y HN 0.302 nan 8.280 nan 0.000 0.507 108 L N -0.705 120.651 121.223 0.223 0.000 2.012 108 L HA -0.239 4.103 4.340 0.004 0.000 0.210 108 L C 2.273 179.173 176.870 0.050 0.000 1.073 108 L CA 1.640 56.545 54.840 0.108 0.000 0.748 108 L CB -1.179 40.901 42.059 0.036 0.000 0.891 108 L HN 0.151 nan 8.230 nan 0.000 0.431 109 F N 0.196 120.065 119.950 -0.135 0.000 2.102 109 F HA -0.263 4.266 4.527 0.004 0.000 0.298 109 F C 2.498 178.145 175.800 -0.255 0.000 1.105 109 F CA 2.080 59.791 58.000 -0.482 0.000 1.239 109 F CB -0.338 38.346 39.000 -0.527 0.000 0.991 109 F HN 0.234 nan 8.300 nan 0.000 0.474 110 Q N 0.096 119.885 119.800 -0.018 0.000 2.124 110 Q HA -0.181 4.162 4.340 0.004 0.000 0.202 110 Q C 2.315 178.229 176.000 -0.143 0.000 0.977 110 Q CA 1.801 57.560 55.803 -0.072 0.000 0.850 110 Q CB -0.328 28.447 28.738 0.062 0.000 0.901 110 Q HN 0.480 nan 8.270 nan 0.000 0.429 111 L N 0.181 121.331 121.223 -0.120 0.000 2.093 111 L HA -0.175 4.168 4.340 0.004 0.000 0.208 111 L C 2.216 178.954 176.870 -0.219 0.000 1.085 111 L CA 0.817 55.563 54.840 -0.156 0.000 0.755 111 L CB -0.317 41.669 42.059 -0.121 0.000 0.904 111 L HN 0.252 nan 8.230 nan 0.000 0.435 112 L N -0.835 120.234 121.223 -0.257 0.000 2.141 112 L HA -0.209 4.134 4.340 0.004 0.000 0.209 112 L C 2.663 179.327 176.870 -0.343 0.000 1.094 112 L CA 1.080 55.748 54.840 -0.286 0.000 0.763 112 L CB -0.377 41.499 42.059 -0.306 0.000 0.908 112 L HN 0.336 nan 8.230 nan 0.000 0.437 113 Q N -0.318 119.232 119.800 -0.417 0.000 2.020 113 Q HA -0.163 4.180 4.340 0.004 0.000 0.202 113 Q C 2.327 178.111 176.000 -0.359 0.000 0.982 113 Q CA 1.601 57.201 55.803 -0.339 0.000 0.838 113 Q CB -0.472 28.110 28.738 -0.260 0.000 0.899 113 Q HN 0.590 nan 8.270 nan 0.000 0.423 114 G N 0.727 109.299 108.800 -0.380 0.000 2.442 114 G HA2 -0.230 3.732 3.960 0.004 0.000 0.219 114 G HA3 -0.230 3.732 3.960 0.004 0.000 0.219 114 G C 1.371 176.061 174.900 -0.349 0.000 1.141 114 G CA 0.565 45.369 45.100 -0.493 0.000 0.763 114 G HN 0.172 nan 8.290 nan 0.000 0.554 115 L N 0.348 121.355 121.223 -0.359 0.000 2.109 115 L HA 0.044 4.387 4.340 0.004 0.000 0.207 115 L C 3.390 179.947 176.870 -0.522 0.000 1.086 115 L CA 0.767 55.290 54.840 -0.529 0.000 0.760 115 L CB -0.360 41.385 42.059 -0.524 0.000 0.910 115 L HN 0.315 nan 8.230 nan 0.000 0.437 116 A N 0.010 122.657 122.820 -0.287 0.000 1.940 116 A HA -0.286 4.037 4.320 0.004 0.000 0.219 116 A C 2.139 179.689 177.584 -0.055 0.000 1.176 116 A CA 1.645 53.603 52.037 -0.131 0.000 0.631 116 A CB -0.760 18.177 19.000 -0.105 0.000 0.814 116 A HN 0.418 nan 8.150 nan 0.000 0.446 117 F N 0.311 120.128 119.950 -0.222 0.000 2.084 117 F HA -0.202 4.328 4.527 0.004 0.000 0.296 117 F C 2.512 178.346 175.800 0.057 0.000 1.111 117 F CA 1.697 59.637 58.000 -0.101 0.000 1.224 117 F CB -0.714 38.119 39.000 -0.278 0.000 0.991 117 F HN 0.297 nan 8.300 nan 0.000 0.471 118 C N 0.508 119.813 119.300 0.009 0.000 2.413 118 C HA -0.244 4.219 4.460 0.004 0.000 0.277 118 C C 2.701 177.755 174.990 0.106 0.000 1.228 118 C CA 1.731 60.779 59.018 0.050 0.000 1.731 118 C CB -1.847 25.926 27.740 0.056 0.000 2.042 118 C HN 0.559 nan 8.230 nan 0.000 0.468 119 H N 0.667 119.726 119.070 -0.019 0.000 2.421 119 H HA -0.135 4.424 4.556 0.004 0.000 0.298 119 H C 2.459 177.744 175.328 -0.071 0.000 1.087 119 H CA 1.416 57.453 56.048 -0.018 0.000 1.330 119 H CB -0.077 29.683 29.762 -0.004 0.000 1.388 119 H HN 0.633 nan 8.280 nan 0.000 0.526 120 S N 0.331 116.008 115.700 -0.038 0.000 2.423 120 S HA -0.161 4.312 4.470 0.004 0.000 0.231 120 S C 1.347 175.755 174.600 -0.321 0.000 1.014 120 S CA 1.055 59.138 58.200 -0.196 0.000 0.965 120 S CB -0.318 62.709 63.200 -0.288 0.000 0.785 120 S HN 0.539 nan 8.310 nan 0.000 0.495 121 H N 0.944 119.914 119.070 -0.167 0.000 2.526 121 H HA 0.440 4.999 4.556 0.005 0.000 0.274 121 H C 0.412 175.708 175.328 -0.052 0.000 0.999 121 H CA 0.016 55.978 56.048 -0.143 0.000 1.157 121 H CB 0.079 29.697 29.762 -0.241 0.000 1.407 121 H HN 0.301 nan 8.280 nan 0.000 0.568 122 R N -0.936 119.599 120.500 0.057 0.000 3.776 122 R HA -0.124 4.219 4.340 0.004 0.000 0.312 122 R C -1.110 175.244 176.300 0.091 0.000 1.181 122 R CA 0.414 56.548 56.100 0.056 0.000 0.836 122 R CB -2.132 28.188 30.300 0.034 0.000 1.324 122 R HN 0.049 nan 8.270 nan 0.000 0.501 123 V N 2.391 122.393 119.914 0.146 0.000 2.398 123 V HA 0.467 4.590 4.120 0.004 0.000 0.286 123 V C 0.562 176.821 176.094 0.274 0.000 1.026 123 V CA -0.641 61.771 62.300 0.187 0.000 0.868 123 V CB 1.494 33.440 31.823 0.205 0.000 0.982 123 V HN 0.151 nan 8.190 nan 0.000 0.443 124 L N 2.440 123.814 121.223 0.251 0.000 2.334 124 L HA 0.606 4.949 4.340 0.004 0.000 0.270 124 L C 1.091 178.164 176.870 0.337 0.000 1.018 124 L CA -0.763 54.263 54.840 0.310 0.000 0.811 124 L CB 0.945 43.150 42.059 0.244 0.000 1.271 124 L HN 0.630 nan 8.230 nan 0.000 0.443 125 H N 0.506 119.707 119.070 0.218 0.000 2.329 125 H HA 0.123 4.682 4.556 0.004 0.000 0.306 125 H C 0.915 176.375 175.328 0.220 0.000 1.062 125 H CA 1.390 57.542 56.048 0.173 0.000 1.364 125 H CB 0.381 30.111 29.762 -0.054 0.000 1.409 125 H HN 0.699 nan 8.280 nan 0.000 0.519 126 R N -1.470 119.285 120.500 0.425 0.000 3.603 126 R HA -0.175 4.167 4.340 0.004 0.000 0.479 126 R C -0.623 175.849 176.300 0.286 0.000 0.745 126 R CA 1.226 57.519 56.100 0.322 0.000 1.476 126 R CB -1.561 28.929 30.300 0.316 0.000 2.147 126 R HN 0.436 nan 8.270 nan 0.000 0.447 127 D N 0.441 121.117 120.400 0.460 0.000 2.992 127 D HA 0.253 4.896 4.640 0.004 0.000 0.372 127 D C -0.650 175.713 176.300 0.104 0.000 1.374 127 D CA -0.182 53.984 54.000 0.277 0.000 0.769 127 D CB 0.318 41.277 40.800 0.265 0.000 1.215 127 D HN 0.094 nan 8.370 nan 0.000 0.473 128 L N 1.867 123.007 121.223 -0.137 0.000 2.455 128 L HA 0.255 4.598 4.340 0.004 0.000 0.272 128 L C 0.558 177.246 176.870 -0.303 0.000 1.174 128 L CA 0.573 55.169 54.840 -0.406 0.000 0.869 128 L CB 0.362 42.204 42.059 -0.361 0.000 1.130 128 L HN 0.164 nan 8.230 nan 0.000 0.474 129 K N 2.198 122.356 120.400 -0.403 0.000 2.607 129 K HA 0.381 4.703 4.320 0.004 0.000 0.287 129 K C -2.819 173.531 176.600 -0.418 0.000 0.996 129 K CA -1.550 54.356 56.287 -0.634 0.000 0.876 129 K CB 1.234 33.473 32.500 -0.435 0.000 1.496 129 K HN -0.070 nan 8.250 nan 0.000 0.415 130 P HA -0.149 nan 4.420 nan 0.000 0.218 130 P C 0.791 178.009 177.300 -0.137 0.000 1.148 130 P CA 1.304 64.285 63.100 -0.197 0.000 0.822 130 P CB 0.184 31.825 31.700 -0.099 0.000 0.784 131 Q N -0.375 119.345 119.800 -0.134 0.000 2.291 131 Q HA -0.074 4.269 4.340 0.004 0.000 0.205 131 Q C 0.946 176.898 176.000 -0.080 0.000 0.970 131 Q CA 1.057 56.804 55.803 -0.093 0.000 0.876 131 Q CB -0.728 27.956 28.738 -0.089 0.000 0.935 131 Q HN 0.546 nan 8.270 nan 0.000 0.455 132 N N -0.541 118.106 118.700 -0.088 0.000 2.401 132 N HA 0.181 4.924 4.740 0.004 0.000 0.264 132 N C -0.873 174.600 175.510 -0.061 0.000 1.238 132 N CA -0.070 52.959 53.050 -0.036 0.000 0.889 132 N CB 0.741 39.270 38.487 0.070 0.000 1.196 132 N HN 0.082 nan 8.380 nan 0.000 0.511 133 L N 1.236 122.391 121.223 -0.113 0.000 2.341 133 L HA 0.571 4.914 4.340 0.004 0.000 0.278 133 L C -0.667 176.115 176.870 -0.147 0.000 1.005 133 L CA -0.791 53.963 54.840 -0.145 0.000 0.818 133 L CB 2.142 44.086 42.059 -0.192 0.000 1.259 133 L HN -0.004 nan 8.230 nan 0.000 0.418 134 L N 4.717 125.850 121.223 -0.150 0.000 2.346 134 L HA 0.650 4.992 4.340 0.004 0.000 0.276 134 L C -0.278 176.481 176.870 -0.185 0.000 1.006 134 L CA -0.632 54.118 54.840 -0.149 0.000 0.817 134 L CB 2.177 44.163 42.059 -0.122 0.000 1.272 134 L HN 0.545 nan 8.230 nan 0.000 0.421 135 I N -0.317 120.142 120.570 -0.185 0.000 2.910 135 I HA 0.694 4.866 4.170 0.004 0.000 0.310 135 I C -0.955 175.099 176.117 -0.105 0.000 1.043 135 I CA -0.681 60.498 61.300 -0.202 0.000 1.053 135 I CB 2.139 39.955 38.000 -0.308 0.000 1.242 135 I HN 0.627 nan 8.210 nan 0.000 0.452 136 N N 0.266 118.910 118.700 -0.093 0.000 2.577 136 N HA 0.315 5.057 4.740 0.004 0.000 0.285 136 N C 0.421 175.856 175.510 -0.126 0.000 1.309 136 N CA -0.175 52.829 53.050 -0.076 0.000 0.798 136 N CB 0.918 39.368 38.487 -0.060 0.000 1.463 136 N HN 0.753 nan 8.380 nan 0.000 0.518 137 T N -3.153 111.294 114.554 -0.178 0.000 3.035 137 T HA -0.018 4.335 4.350 0.004 0.000 0.268 137 T C 0.590 175.230 174.700 -0.099 0.000 1.109 137 T CA 0.923 62.905 62.100 -0.198 0.000 1.119 137 T CB -0.402 68.333 68.868 -0.222 0.000 0.900 137 T HN 0.640 nan 8.240 nan 0.000 0.503 138 E N 0.982 121.143 120.200 -0.066 0.000 2.478 138 E HA 0.315 4.668 4.350 0.004 0.000 0.194 138 E C 1.492 178.077 176.600 -0.024 0.000 1.045 138 E CA 0.248 56.625 56.400 -0.039 0.000 0.868 138 E CB 0.026 29.709 29.700 -0.028 0.000 0.885 138 E HN 0.690 nan 8.360 nan 0.000 0.505 139 G N 1.216 110.010 108.800 -0.009 0.000 2.168 139 G HA2 -0.190 3.773 3.960 0.004 0.000 0.197 139 G HA3 -0.190 3.773 3.960 0.004 0.000 0.197 139 G C 0.243 175.215 174.900 0.121 0.000 0.997 139 G CA -0.122 44.999 45.100 0.034 0.000 0.658 139 G HN 0.446 nan 8.290 nan 0.000 0.513 140 A N -0.292 122.568 122.820 0.066 0.000 2.302 140 A HA 0.881 5.204 4.320 0.004 0.000 0.285 140 A C -0.110 177.470 177.584 -0.007 0.000 1.105 140 A CA -0.038 52.029 52.037 0.049 0.000 0.816 140 A CB 1.105 20.103 19.000 -0.003 0.000 1.067 140 A HN 1.420 nan 8.150 nan 0.000 0.489 141 I N 0.361 120.895 120.570 -0.060 0.000 2.619 141 I HA 0.517 4.690 4.170 0.004 0.000 0.292 141 I C -0.966 175.070 176.117 -0.135 0.000 1.100 141 I CA -0.454 60.704 61.300 -0.237 0.000 1.043 141 I CB 1.733 39.422 38.000 -0.518 0.000 1.239 141 I HN 0.708 nan 8.210 nan 0.000 0.420 142 K N 7.000 127.321 120.400 -0.133 0.000 2.435 142 K HA 0.560 4.883 4.320 0.004 0.000 0.251 142 K C -1.461 175.097 176.600 -0.069 0.000 0.954 142 K CA -0.869 55.377 56.287 -0.067 0.000 0.820 142 K CB 2.597 35.085 32.500 -0.020 0.000 1.292 142 K HN 0.480 nan 8.250 nan 0.000 0.436 143 L N 1.871 123.069 121.223 -0.042 0.000 2.380 143 L HA 0.481 4.823 4.340 0.004 0.000 0.273 143 L C 0.048 177.012 176.870 0.158 0.000 1.138 143 L CA -0.126 54.695 54.840 -0.032 0.000 0.832 143 L CB 1.065 42.993 42.059 -0.219 0.000 1.124 143 L HN 0.764 nan 8.230 nan 0.000 0.454 144 A N 1.490 124.441 122.820 0.220 0.000 2.532 144 A HA 0.536 4.859 4.320 0.004 0.000 0.290 144 A C -0.489 177.274 177.584 0.297 0.000 1.143 144 A CA -0.441 51.712 52.037 0.193 0.000 0.728 144 A CB 1.275 20.253 19.000 -0.037 0.000 1.317 144 A HN 0.724 nan 8.150 nan 0.000 0.414 145 D N -0.925 119.526 120.400 0.084 0.000 2.812 145 D HA -0.143 4.499 4.640 0.004 0.000 0.237 145 D C -0.673 175.671 176.300 0.073 0.000 1.162 145 D CA 1.935 55.977 54.000 0.070 0.000 0.740 145 D CB -1.431 39.425 40.800 0.094 0.000 1.000 145 D HN 1.151 nan 8.370 nan 0.000 0.416 146 F N -2.239 117.557 119.950 -0.256 0.000 2.601 146 F HA 0.677 5.206 4.527 0.004 0.000 0.309 146 F C 1.198 176.889 175.800 -0.183 0.000 1.089 146 F CA -0.508 57.211 58.000 -0.468 0.000 0.940 146 F CB 1.624 40.030 39.000 -0.990 0.000 1.273 146 F HN 0.123 nan 8.300 nan 0.000 0.450 147 G N 1.219 109.957 108.800 -0.104 0.000 2.176 147 G HA2 -0.216 3.746 3.960 0.004 0.000 0.253 147 G HA3 -0.216 3.746 3.960 0.004 0.000 0.253 147 G C -0.210 174.597 174.900 -0.156 0.000 0.979 147 G CA 0.162 45.185 45.100 -0.128 0.000 0.641 147 G HN 0.822 nan 8.290 nan 0.000 0.530 163 V N 3.872 123.751 119.914 -0.058 0.000 2.475 163 V HA 0.026 4.148 4.120 0.004 0.000 0.292 163 V C 0.543 176.589 176.094 -0.081 0.000 1.003 163 V CA 0.083 62.349 62.300 -0.058 0.000 1.120 163 V CB 0.497 32.294 31.823 -0.044 0.000 0.937 163 V HN 0.379 nan 8.190 nan 0.000 0.476 164 V N 4.290 124.158 119.914 -0.077 0.000 2.607 164 V HA 0.172 4.295 4.120 0.004 0.000 0.289 164 V C 0.848 176.879 176.094 -0.106 0.000 1.053 164 V CA -0.186 62.060 62.300 -0.090 0.000 0.996 164 V CB 1.546 33.330 31.823 -0.066 0.000 0.995 164 V HN 0.964 nan 8.190 nan 0.000 0.476 165 T N 4.251 118.703 114.554 -0.170 0.000 2.934 165 T HA 0.193 4.545 4.350 0.004 0.000 0.306 165 T C 0.825 175.484 174.700 -0.067 0.000 1.042 165 T CA 0.292 62.230 62.100 -0.271 0.000 1.145 165 T CB -0.026 68.546 68.868 -0.492 0.000 0.982 165 T HN 0.533 nan 8.240 nan 0.000 0.544 166 L N 3.716 124.943 121.223 0.007 0.000 2.693 166 L HA 0.200 4.543 4.340 0.004 0.000 0.235 166 L C 1.545 178.547 176.870 0.220 0.000 1.127 166 L CA -0.353 54.557 54.840 0.116 0.000 0.914 166 L CB 0.010 42.128 42.059 0.098 0.000 1.193 166 L HN 0.676 nan 8.230 nan 0.000 0.502 167 W N 0.030 121.268 121.300 -0.104 0.000 2.331 167 W HA -0.186 4.477 4.660 0.005 0.000 0.291 167 W C 1.612 177.898 176.519 -0.388 0.000 1.214 167 W CA 0.684 57.837 57.345 -0.320 0.000 1.228 167 W CB -1.037 28.056 29.460 -0.612 0.000 1.135 167 W HN 0.222 nan 8.180 nan 0.000 0.537 168 Y N -0.999 119.522 120.300 0.368 0.000 2.507 168 Y HA 0.273 4.825 4.550 0.004 0.000 0.254 168 Y C 1.256 177.380 175.900 0.372 0.000 1.171 168 Y CA -0.704 57.604 58.100 0.347 0.000 1.238 168 Y CB -0.474 38.113 38.460 0.212 0.000 1.148 168 Y HN -0.321 nan 8.280 nan 0.000 0.525 169 R N 1.791 122.482 120.500 0.319 0.000 2.389 169 R HA 0.494 4.836 4.340 0.004 0.000 0.295 169 R C 0.214 176.443 176.300 -0.118 0.000 1.075 169 R CA -0.164 56.008 56.100 0.120 0.000 1.005 169 R CB 0.429 30.746 30.300 0.029 0.000 0.987 169 R HN 0.241 nan 8.270 nan 0.000 0.452 170 A N 6.281 128.900 122.820 -0.336 0.000 2.425 170 A HA 0.200 4.523 4.320 0.004 0.000 0.242 170 A C -1.535 175.656 177.584 -0.655 0.000 1.077 170 A CA -1.269 50.200 52.037 -0.947 0.000 0.781 170 A CB 0.141 18.851 19.000 -0.483 0.000 1.020 170 A HN 0.709 nan 8.150 nan 0.000 0.494 171 P HA -0.219 nan 4.420 nan 0.000 0.216 171 P C 1.060 178.444 177.300 0.141 0.000 1.150 171 P CA 1.659 64.637 63.100 -0.203 0.000 0.837 171 P CB 0.026 31.722 31.700 -0.007 0.000 0.786 172 E N 0.556 120.882 120.200 0.210 0.000 2.150 172 E HA -0.135 4.218 4.350 0.004 0.000 0.193 172 E C 2.159 178.838 176.600 0.131 0.000 0.985 172 E CA 0.940 57.543 56.400 0.339 0.000 0.814 172 E CB -1.199 28.742 29.700 0.402 0.000 0.752 172 E HN 0.300 nan 8.360 nan 0.000 0.466 173 I N 1.108 121.653 120.570 -0.041 0.000 2.202 173 I HA -0.242 3.931 4.170 0.004 0.000 0.242 173 I C 2.636 178.733 176.117 -0.033 0.000 1.091 173 I CA 0.978 62.211 61.300 -0.112 0.000 1.368 173 I CB -0.268 37.551 38.000 -0.301 0.000 1.058 173 I HN 0.019 nan 8.210 nan 0.000 0.410 174 L N 0.159 121.355 121.223 -0.046 0.000 2.275 174 L HA -0.140 4.203 4.340 0.004 0.000 0.215 174 L C 1.977 178.867 176.870 0.033 0.000 1.119 174 L CA 0.890 55.712 54.840 -0.031 0.000 0.790 174 L CB -0.305 41.703 42.059 -0.085 0.000 0.919 174 L HN 0.288 nan 8.230 nan 0.000 0.443 175 L N -0.340 120.938 121.223 0.092 0.000 2.611 175 L HA 0.215 4.558 4.340 0.004 0.000 0.229 175 L C 1.254 178.187 176.870 0.105 0.000 1.137 175 L CA 0.336 55.259 54.840 0.138 0.000 0.901 175 L CB -0.123 42.033 42.059 0.163 0.000 1.098 175 L HN 0.421 nan 8.230 nan 0.000 0.456 176 G N -0.405 108.444 108.800 0.082 0.000 2.132 176 G HA2 -0.300 3.663 3.960 0.004 0.000 0.234 176 G HA3 -0.300 3.663 3.960 0.004 0.000 0.234 176 G C 0.259 175.212 174.900 0.088 0.000 0.989 176 G CA 0.015 45.158 45.100 0.072 0.000 0.676 176 G HN 0.357 nan 8.290 nan 0.000 0.522 177 C N 0.775 120.153 119.300 0.130 0.000 2.629 177 C HA 0.574 5.036 4.460 0.004 0.000 0.410 177 C C 1.925 177.019 174.990 0.174 0.000 1.339 177 C CA 0.476 59.595 59.018 0.169 0.000 1.810 177 C CB -0.028 27.856 27.740 0.240 0.000 2.549 177 C HN 0.544 nan 8.230 nan 0.000 0.589 178 K N 3.215 123.628 120.400 0.022 0.000 2.284 178 K HA 0.045 4.368 4.320 0.004 0.000 0.198 178 K C -0.237 176.050 176.600 -0.521 0.000 1.048 178 K CA 1.201 57.341 56.287 -0.245 0.000 0.987 178 K CB 0.188 32.404 32.500 -0.474 0.000 0.800 178 K HN 0.769 nan 8.250 nan 0.000 0.486 179 Y N 1.339 121.627 120.300 -0.020 0.000 2.813 179 Y HA 0.153 4.706 4.550 0.005 0.000 0.378 179 Y C -0.381 175.472 175.900 -0.079 0.000 1.023 179 Y CA -1.701 56.326 58.100 -0.121 0.000 1.567 179 Y CB -0.771 37.661 38.460 -0.047 0.000 1.492 179 Y HN 0.010 nan 8.280 nan 0.000 0.533 180 Y N -0.989 119.385 120.300 0.124 0.000 2.426 180 Y HA 0.466 5.019 4.550 0.005 0.000 0.344 180 Y C 0.752 176.706 175.900 0.090 0.000 1.256 180 Y CA -1.228 56.937 58.100 0.109 0.000 1.451 180 Y CB 0.323 38.832 38.460 0.082 0.000 1.342 180 Y HN 0.216 nan 8.280 nan 0.000 0.600 181 S N -0.414 115.441 115.700 0.258 0.000 2.718 181 S HA 0.255 4.727 4.470 0.004 0.000 0.292 181 S C 1.172 175.824 174.600 0.087 0.000 1.125 181 S CA -0.187 58.087 58.200 0.123 0.000 1.013 181 S CB 0.625 63.872 63.200 0.079 0.000 1.192 181 S HN 0.944 nan 8.310 nan 0.000 0.535 182 T N -1.771 112.724 114.554 -0.098 0.000 2.881 182 T HA -0.043 4.309 4.350 0.004 0.000 0.270 182 T C 1.961 176.557 174.700 -0.173 0.000 1.068 182 T CA 1.159 63.010 62.100 -0.415 0.000 1.131 182 T CB -1.162 67.175 68.868 -0.885 0.000 0.871 182 T HN 0.928 nan 8.240 nan 0.000 0.479 183 A N 1.926 124.744 122.820 -0.005 0.000 2.032 183 A HA -0.005 4.318 4.320 0.004 0.000 0.221 183 A C 2.690 180.367 177.584 0.156 0.000 1.165 183 A CA 1.848 53.942 52.037 0.095 0.000 0.645 183 A CB -1.208 17.848 19.000 0.093 0.000 0.807 183 A HN 0.914 nan 8.150 nan 0.000 0.453 184 V N -2.174 117.826 119.914 0.144 0.000 2.594 184 V HA -0.186 3.937 4.120 0.004 0.000 0.253 184 V C 1.531 177.754 176.094 0.215 0.000 1.069 184 V CA 2.403 64.788 62.300 0.143 0.000 1.082 184 V CB -0.695 31.136 31.823 0.014 0.000 0.680 184 V HN 0.422 nan 8.190 nan 0.000 0.469 185 D N 0.533 121.071 120.400 0.230 0.000 2.234 185 D HA 0.012 4.655 4.640 0.004 0.000 0.205 185 D C 2.166 178.593 176.300 0.212 0.000 0.962 185 D CA 1.099 55.242 54.000 0.239 0.000 0.855 185 D CB 0.018 41.024 40.800 0.343 0.000 0.951 185 D HN 0.432 nan 8.370 nan 0.000 0.500 186 I N 0.496 121.210 120.570 0.240 0.000 2.315 186 I HA -0.193 3.980 4.170 0.004 0.000 0.248 186 I C 2.344 178.577 176.117 0.194 0.000 1.117 186 I CA 0.627 62.038 61.300 0.185 0.000 1.404 186 I CB -1.047 37.058 38.000 0.174 0.000 1.071 186 I HN 0.250 nan 8.210 nan 0.000 0.419 187 W N 2.380 123.728 121.300 0.081 0.000 2.332 187 W HA -0.258 4.404 4.660 0.004 0.000 0.321 187 W C 2.588 179.183 176.519 0.127 0.000 1.219 187 W CA 2.134 59.531 57.345 0.087 0.000 1.277 187 W CB -0.513 28.988 29.460 0.068 0.000 1.161 187 W HN 0.104 nan 8.180 nan 0.000 0.476 188 S N 1.360 117.307 115.700 0.411 0.000 2.374 188 S HA -0.266 4.207 4.470 0.004 0.000 0.227 188 S C 1.691 176.383 174.600 0.153 0.000 1.037 188 S CA 1.758 60.152 58.200 0.324 0.000 1.024 188 S CB -0.975 62.367 63.200 0.237 0.000 0.861 188 S HN 0.276 nan 8.310 nan 0.000 0.456 189 L N 1.987 123.260 121.223 0.083 0.000 2.141 189 L HA 0.120 4.462 4.340 0.004 0.000 0.209 189 L C 2.186 179.109 176.870 0.087 0.000 1.094 189 L CA 1.684 56.550 54.840 0.043 0.000 0.763 189 L CB -1.293 40.775 42.059 0.016 0.000 0.908 189 L HN 0.295 nan 8.230 nan 0.000 0.437 190 G N -1.544 107.280 108.800 0.040 0.000 2.394 190 G HA2 -0.226 3.736 3.960 0.004 0.000 0.215 190 G HA3 -0.226 3.736 3.960 0.004 0.000 0.215 190 G C 1.604 176.474 174.900 -0.051 0.000 1.165 190 G CA 0.834 45.948 45.100 0.024 0.000 0.784 190 G HN 0.494 nan 8.290 nan 0.000 0.535 191 C N 0.432 119.678 119.300 -0.090 0.000 2.413 191 C HA 0.018 4.480 4.460 0.004 0.000 0.276 191 C C 2.823 177.908 174.990 0.157 0.000 1.248 191 C CA 0.459 59.473 59.018 -0.008 0.000 1.742 191 C CB -0.912 26.940 27.740 0.186 0.000 2.017 191 C HN 0.473 nan 8.230 nan 0.000 0.481 192 I N -0.117 120.582 120.570 0.214 0.000 2.252 192 I HA -0.175 3.998 4.170 0.004 0.000 0.245 192 I C 2.435 178.669 176.117 0.195 0.000 1.102 192 I CA 1.355 62.760 61.300 0.175 0.000 1.385 192 I CB -0.552 37.463 38.000 0.025 0.000 1.064 192 I HN 0.251 nan 8.210 nan 0.000 0.414 193 F N 2.303 122.255 119.950 0.004 0.000 2.095 193 F HA -0.231 4.299 4.527 0.004 0.000 0.298 193 F C 2.465 178.239 175.800 -0.043 0.000 1.104 193 F CA 1.350 59.349 58.000 -0.003 0.000 1.232 193 F CB -0.887 38.094 39.000 -0.031 0.000 0.987 193 F HN 0.026 nan 8.300 nan 0.000 0.475 194 A N -0.072 122.621 122.820 -0.212 0.000 1.908 194 A HA -0.253 4.070 4.320 0.004 0.000 0.218 194 A C 2.292 179.756 177.584 -0.200 0.000 1.181 194 A CA 1.796 53.613 52.037 -0.366 0.000 0.627 194 A CB -1.092 17.649 19.000 -0.433 0.000 0.818 194 A HN 0.557 nan 8.150 nan 0.000 0.445 195 E N -0.806 119.347 120.200 -0.078 0.000 2.110 195 E HA -0.170 4.182 4.350 0.004 0.000 0.193 195 E C 2.042 178.661 176.600 0.031 0.000 0.988 195 E CA 1.226 57.618 56.400 -0.013 0.000 0.804 195 E CB -0.176 29.586 29.700 0.103 0.000 0.745 195 E HN 0.668 nan 8.360 nan 0.000 0.458 196 M N -0.256 119.399 119.600 0.092 0.000 2.175 196 M HA -0.150 4.333 4.480 0.004 0.000 0.264 196 M C 2.218 178.570 176.300 0.087 0.000 1.063 196 M CA 0.934 56.314 55.300 0.133 0.000 1.119 196 M CB 0.117 32.858 32.600 0.235 0.000 1.377 196 M HN 0.086 nan 8.290 nan 0.000 0.415 197 V N -0.069 119.869 119.914 0.040 0.000 2.323 197 V HA -0.199 3.923 4.120 0.004 0.000 0.244 197 V C 2.525 178.588 176.094 -0.051 0.000 1.041 197 V CA 2.276 64.570 62.300 -0.010 0.000 1.025 197 V CB -0.961 30.795 31.823 -0.111 0.000 0.656 197 V HN 0.622 nan 8.190 nan 0.000 0.451 198 T N -3.099 111.399 114.554 -0.092 0.000 3.057 198 T HA 0.045 4.398 4.350 0.004 0.000 0.254 198 T C 1.047 175.704 174.700 -0.073 0.000 1.094 198 T CA 0.249 62.288 62.100 -0.101 0.000 1.088 198 T CB -0.068 68.706 68.868 -0.157 0.000 0.934 198 T HN 0.474 nan 8.240 nan 0.000 0.497 199 R N 0.032 120.504 120.500 -0.048 0.000 3.654 199 R HA -0.087 4.256 4.340 0.004 0.000 0.302 199 R C -0.239 176.037 176.300 -0.040 0.000 1.166 199 R CA 0.423 56.506 56.100 -0.029 0.000 0.810 199 R CB -1.894 28.388 30.300 -0.029 0.000 1.323 199 R HN 0.465 nan 8.270 nan 0.000 0.478 200 R N -0.221 120.239 120.500 -0.067 0.000 2.584 200 R HA 0.550 4.893 4.340 0.004 0.000 0.276 200 R C -0.813 175.406 176.300 -0.136 0.000 1.046 200 R CA -0.100 55.941 56.100 -0.097 0.000 0.906 200 R CB 1.781 31.999 30.300 -0.136 0.000 1.215 200 R HN 0.181 nan 8.270 nan 0.000 0.449 201 A N 2.942 125.668 122.820 -0.158 0.000 2.540 201 A HA 0.003 4.326 4.320 0.004 0.000 0.239 201 A C 0.955 178.307 177.584 -0.387 0.000 1.061 201 A CA -0.102 51.792 52.037 -0.238 0.000 0.758 201 A CB 0.266 18.966 19.000 -0.500 0.000 0.991 201 A HN 0.697 nan 8.150 nan 0.000 0.502 202 L N 1.992 122.951 121.223 -0.439 0.000 2.044 202 L HA 0.184 4.527 4.340 0.004 0.000 0.205 202 L C 0.133 176.490 176.870 -0.855 0.000 1.075 202 L CA 1.871 56.279 54.840 -0.720 0.000 0.747 202 L CB -0.328 41.186 42.059 -0.909 0.000 0.903 202 L HN 0.598 nan 8.230 nan 0.000 0.435 203 F N 1.099 120.839 119.950 -0.350 0.000 2.660 203 F HA 0.400 4.930 4.527 0.004 0.000 0.352 203 F C -2.196 173.264 175.800 -0.566 0.000 1.257 203 F CA -2.750 55.042 58.000 -0.346 0.000 1.200 203 F CB 0.257 39.156 39.000 -0.169 0.000 1.473 203 F HN 0.006 nan 8.300 nan 0.000 0.561 204 P HA 0.176 nan 4.420 nan 0.000 0.238 204 P C 0.567 177.439 177.300 -0.715 0.000 1.794 204 P CA 0.317 62.492 63.100 -1.542 0.000 1.088 204 P CB 0.536 31.312 31.700 -1.540 0.000 1.923 205 G N 2.255 110.874 108.800 -0.301 0.000 2.537 205 G HA2 0.301 4.264 3.960 0.004 0.000 0.273 205 G HA3 0.301 4.264 3.960 0.004 0.000 0.273 205 G C 0.249 175.240 174.900 0.151 0.000 1.189 205 G CA -0.470 44.605 45.100 -0.041 0.000 0.881 205 G HN 0.375 nan 8.290 nan 0.000 0.535 206 D N -2.376 118.069 120.400 0.075 0.000 2.563 206 D HA 0.189 4.832 4.640 0.004 0.000 0.237 206 D C 0.378 176.700 176.300 0.036 0.000 1.282 206 D CA 0.188 54.249 54.000 0.103 0.000 0.816 206 D CB 0.095 40.947 40.800 0.088 0.000 1.066 206 D HN 0.562 nan 8.370 nan 0.000 0.501 207 S N -1.542 114.158 115.700 0.000 0.000 2.597 207 S HA 0.218 4.691 4.470 0.004 0.000 0.274 207 S C 0.399 174.949 174.600 -0.083 0.000 1.132 207 S CA -0.787 57.389 58.200 -0.040 0.000 0.835 207 S CB 1.330 64.494 63.200 -0.060 0.000 1.092 207 S HN -0.131 nan 8.310 nan 0.000 0.457 208 E N 0.119 120.264 120.200 -0.092 0.000 2.085 208 E HA -0.135 4.218 4.350 0.004 0.000 0.194 208 E C 1.476 177.935 176.600 -0.234 0.000 0.994 208 E CA 1.463 57.787 56.400 -0.126 0.000 0.801 208 E CB -0.239 29.406 29.700 -0.091 0.000 0.743 208 E HN 0.558 nan 8.360 nan 0.000 0.453 209 I N 1.550 121.947 120.570 -0.289 0.000 2.353 209 I HA -0.192 3.981 4.170 0.004 0.000 0.248 209 I C 1.842 177.584 176.117 -0.626 0.000 1.119 209 I CA 1.340 62.312 61.300 -0.547 0.000 1.417 209 I CB -0.134 37.537 38.000 -0.548 0.000 1.078 209 I HN -0.033 nan 8.210 nan 0.000 0.421 210 D N -0.686 119.506 120.400 -0.347 0.000 2.117 210 D HA -0.265 4.378 4.640 0.004 0.000 0.197 210 D C 2.152 178.315 176.300 -0.227 0.000 0.987 210 D CA 1.132 54.994 54.000 -0.230 0.000 0.829 210 D CB 0.003 40.732 40.800 -0.119 0.000 0.961 210 D HN 0.256 nan 8.370 nan 0.000 0.460 211 Q N -0.369 119.305 119.800 -0.210 0.000 2.030 211 Q HA -0.110 4.233 4.340 0.004 0.000 0.204 211 Q C 1.946 177.749 176.000 -0.328 0.000 0.986 211 Q CA 1.081 56.770 55.803 -0.190 0.000 0.843 211 Q CB -0.575 28.097 28.738 -0.110 0.000 0.904 211 Q HN 0.272 nan 8.270 nan 0.000 0.420 212 L N -0.423 120.528 121.223 -0.454 0.000 2.012 212 L HA -0.150 4.192 4.340 0.004 0.000 0.210 212 L C 2.138 178.437 176.870 -0.953 0.000 1.073 212 L CA 1.735 56.117 54.840 -0.763 0.000 0.748 212 L CB -1.249 40.293 42.059 -0.861 0.000 0.891 212 L HN 0.291 nan 8.230 nan 0.000 0.431 213 F N -0.056 119.412 119.950 -0.803 0.000 2.186 213 F HA -0.098 4.432 4.527 0.005 0.000 0.299 213 F C 2.639 178.047 175.800 -0.655 0.000 1.090 213 F CA 0.731 58.320 58.000 -0.685 0.000 1.307 213 F CB -0.912 37.872 39.000 -0.361 0.000 1.019 213 F HN 0.148 nan 8.300 nan 0.000 0.489 214 R N 0.109 120.437 120.500 -0.287 0.000 2.081 214 R HA -0.123 4.220 4.340 0.004 0.000 0.235 214 R C 2.267 178.401 176.300 -0.277 0.000 1.131 214 R CA 1.422 57.383 56.100 -0.230 0.000 0.960 214 R CB -0.533 29.704 30.300 -0.105 0.000 0.856 214 R HN 0.251 nan 8.270 nan 0.000 0.436 215 I N 0.157 120.410 120.570 -0.530 0.000 2.226 215 I HA -0.277 3.896 4.170 0.004 0.000 0.245 215 I C 1.792 177.907 176.117 -0.002 0.000 1.100 215 I CA 1.144 62.030 61.300 -0.689 0.000 1.374 215 I CB -0.255 37.449 38.000 -0.495 0.000 1.057 215 I HN 0.041 nan 8.210 nan 0.000 0.413 216 F N 1.327 121.217 119.950 -0.101 0.000 2.134 216 F HA -0.142 4.388 4.527 0.005 0.000 0.299 216 F C 2.661 178.400 175.800 -0.101 0.000 1.097 216 F CA 1.181 59.203 58.000 0.035 0.000 1.264 216 F CB -1.268 37.806 39.000 0.123 0.000 1.001 216 F HN 0.029 nan 8.300 nan 0.000 0.479 217 R N -0.694 119.605 120.500 -0.336 0.000 2.120 217 R HA -0.104 4.239 4.340 0.004 0.000 0.234 217 R C 2.037 178.291 176.300 -0.077 0.000 1.123 217 R CA 1.821 57.633 56.100 -0.480 0.000 0.975 217 R CB -0.846 29.002 30.300 -0.753 0.000 0.866 217 R HN 0.234 nan 8.270 nan 0.000 0.446 218 T N 0.972 115.548 114.554 0.035 0.000 2.814 218 T HA 0.095 4.448 4.350 0.004 0.000 0.254 218 T C 1.671 176.480 174.700 0.181 0.000 1.037 218 T CA 0.700 62.873 62.100 0.121 0.000 1.143 218 T CB 0.126 69.153 68.868 0.264 0.000 0.866 218 T HN 0.094 nan 8.240 nan 0.000 0.431 219 L N 0.586 121.957 121.223 0.247 0.000 2.592 219 L HA 0.356 4.698 4.340 0.004 0.000 0.227 219 L C 1.077 178.190 176.870 0.406 0.000 1.127 219 L CA -0.269 54.753 54.840 0.303 0.000 0.884 219 L CB -0.469 41.699 42.059 0.182 0.000 1.065 219 L HN 0.432 nan 8.230 nan 0.000 0.457 220 G N 0.389 109.405 108.800 0.360 0.000 2.777 220 G HA2 -0.197 3.765 3.960 0.004 0.000 0.686 220 G HA3 -0.197 3.765 3.960 0.004 0.000 0.686 220 G C -0.192 174.861 174.900 0.256 0.000 1.177 220 G CA -0.794 44.496 45.100 0.317 0.000 0.775 220 G HN -0.017 nan 8.290 nan 0.000 0.613 221 T N 5.064 119.679 114.554 0.101 0.000 2.829 221 T HA 0.432 4.784 4.350 0.004 0.000 0.293 221 T C -1.237 173.271 174.700 -0.320 0.000 0.970 221 T CA 0.322 62.242 62.100 -0.300 0.000 1.168 221 T CB 0.996 69.743 68.868 -0.203 0.000 0.911 221 T HN 0.655 nan 8.240 nan 0.000 0.535 222 P HA 0.303 nan 4.420 nan 0.000 0.275 222 P C -0.874 176.305 177.300 -0.202 0.000 1.228 222 P CA -0.329 62.474 63.100 -0.494 0.000 0.786 222 P CB 0.898 32.103 31.700 -0.825 0.000 0.927 223 D N 0.283 120.620 120.400 -0.105 0.000 2.867 223 D HA 0.150 4.792 4.640 0.004 0.000 0.308 223 D C 0.683 176.935 176.300 -0.081 0.000 1.202 223 D CA -0.492 53.454 54.000 -0.091 0.000 1.035 223 D CB 0.048 40.823 40.800 -0.041 0.000 1.427 223 D HN 0.100 nan 8.370 nan 0.000 0.570 224 E N -0.534 119.610 120.200 -0.092 0.000 2.409 224 E HA 0.003 4.356 4.350 0.004 0.000 0.198 224 E C 1.915 178.514 176.600 -0.002 0.000 1.024 224 E CA 0.401 56.762 56.400 -0.065 0.000 0.861 224 E CB -0.009 29.641 29.700 -0.083 0.000 0.788 224 E HN 0.343 nan 8.360 nan 0.000 0.521 225 V N 0.371 120.292 119.914 0.011 0.000 2.283 225 V HA -0.131 3.991 4.120 0.004 0.000 0.243 225 V C 2.338 178.465 176.094 0.055 0.000 1.039 225 V CA 1.404 63.721 62.300 0.028 0.000 1.016 225 V CB -0.432 31.406 31.823 0.025 0.000 0.650 225 V HN 0.123 nan 8.190 nan 0.000 0.449 226 V N -1.800 118.165 119.914 0.085 0.000 3.052 226 V HA 0.060 4.182 4.120 0.004 0.000 0.254 226 V C 0.309 176.525 176.094 0.202 0.000 1.100 226 V CA 0.670 63.043 62.300 0.121 0.000 1.112 226 V CB 0.487 32.408 31.823 0.163 0.000 0.738 226 V HN 0.721 nan 8.190 nan 0.000 0.469 227 W N 2.766 124.052 121.300 -0.024 0.000 2.330 227 W HA 0.496 5.159 4.660 0.004 0.000 0.286 227 W C -3.129 173.360 176.519 -0.050 0.000 1.019 227 W CA -3.351 53.983 57.345 -0.018 0.000 1.485 227 W CB 0.685 30.129 29.460 -0.027 0.000 1.457 227 W HN 0.117 nan 8.180 nan 0.000 0.359 228 P HA 0.205 nan 4.420 nan 0.000 0.260 228 P C 0.929 178.251 177.300 0.037 0.000 1.185 228 P CA 2.177 65.332 63.100 0.093 0.000 0.763 228 P CB 0.603 32.358 31.700 0.092 0.000 0.776 229 G N 2.095 110.831 108.800 -0.108 0.000 2.195 229 G HA2 -0.319 3.644 3.960 0.004 0.000 0.246 229 G HA3 -0.319 3.644 3.960 0.004 0.000 0.246 229 G C 0.998 175.654 174.900 -0.407 0.000 0.984 229 G CA 0.125 45.117 45.100 -0.180 0.000 0.633 229 G HN 0.491 nan 8.290 nan 0.000 0.525 230 V N 1.856 121.374 119.914 -0.661 0.000 2.332 230 V HA -0.161 3.962 4.120 0.004 0.000 0.248 230 V C 3.112 178.657 176.094 -0.916 0.000 1.055 230 V CA 4.028 65.689 62.300 -1.065 0.000 1.038 230 V CB -0.592 30.507 31.823 -1.207 0.000 0.651 230 V HN 1.164 nan 8.190 nan 0.000 0.450 231 T N -3.502 110.482 114.554 -0.950 0.000 3.051 231 T HA -0.089 4.264 4.350 0.004 0.000 0.269 231 T C 1.719 176.097 174.700 -0.536 0.000 1.127 231 T CA 1.544 62.915 62.100 -1.216 0.000 1.107 231 T CB -0.269 68.118 68.868 -0.801 0.000 0.898 231 T HN 0.444 nan 8.240 nan 0.000 0.517 232 S N 0.543 116.032 115.700 -0.352 0.000 2.503 232 S HA 0.354 4.827 4.470 0.004 0.000 0.217 232 S C 0.943 175.476 174.600 -0.112 0.000 0.999 232 S CA -0.188 57.908 58.200 -0.173 0.000 0.914 232 S CB -0.280 62.840 63.200 -0.133 0.000 0.782 232 S HN 0.501 nan 8.310 nan 0.000 0.520 233 M N 1.987 121.493 119.600 -0.158 0.000 2.246 233 M HA 0.038 4.521 4.480 0.004 0.000 0.327 233 M C -1.558 174.756 176.300 0.024 0.000 1.090 233 M CA -0.932 54.330 55.300 -0.064 0.000 1.087 233 M CB -0.597 31.934 32.600 -0.115 0.000 1.587 233 M HN -0.103 nan 8.290 nan 0.000 0.444 234 P HA -0.187 nan 4.420 nan 0.000 0.215 234 P C 0.323 177.656 177.300 0.055 0.000 1.163 234 P CA 1.590 64.716 63.100 0.043 0.000 0.894 234 P CB 0.131 31.858 31.700 0.044 0.000 0.791 235 D N -3.437 117.015 120.400 0.086 0.000 2.368 235 D HA 0.024 4.667 4.640 0.004 0.000 0.218 235 D C 0.268 176.651 176.300 0.137 0.000 1.112 235 D CA -0.219 53.840 54.000 0.098 0.000 0.834 235 D CB -0.611 40.255 40.800 0.111 0.000 0.953 235 D HN 0.230 nan 8.370 nan 0.000 0.505 236 Y N 2.223 122.521 120.300 -0.002 0.000 2.425 236 Y HA 0.128 4.680 4.550 0.005 0.000 0.331 236 Y C 0.018 175.671 175.900 -0.412 0.000 1.157 236 Y CA 0.031 58.078 58.100 -0.090 0.000 1.372 236 Y CB 0.508 38.908 38.460 -0.100 0.000 1.253 236 Y HN -0.371 nan 8.280 nan 0.000 0.536 237 K N 7.832 127.142 120.400 -1.816 0.000 2.426 237 K HA 0.262 4.584 4.320 0.004 0.000 0.254 237 K C -2.301 173.514 176.600 -1.309 0.000 0.936 237 K CA -2.040 53.459 56.287 -1.313 0.000 0.801 237 K CB 1.613 33.446 32.500 -1.112 0.000 1.139 237 K HN 0.383 nan 8.250 nan 0.000 0.424 238 P HA -0.175 nan 4.420 nan 0.000 0.217 238 P C 0.935 178.098 177.300 -0.229 0.000 1.148 238 P CA 1.257 64.217 63.100 -0.233 0.000 0.828 238 P CB 0.239 31.892 31.700 -0.078 0.000 0.783 239 S N -2.539 113.011 115.700 -0.251 0.000 2.607 239 S HA -0.001 4.471 4.470 0.004 0.000 0.224 239 S C 0.540 175.121 174.600 -0.033 0.000 0.969 239 S CA -0.214 57.909 58.200 -0.128 0.000 0.927 239 S CB -1.181 61.966 63.200 -0.088 0.000 0.772 239 S HN -0.150 nan 8.310 nan 0.000 0.533 240 F N 3.655 123.533 119.950 -0.119 0.000 2.578 240 F HA 0.354 4.884 4.527 0.005 0.000 0.376 240 F C -1.951 173.713 175.800 -0.226 0.000 1.085 240 F CA -2.777 55.195 58.000 -0.047 0.000 1.260 240 F CB -0.724 38.290 39.000 0.023 0.000 1.095 240 F HN 0.052 nan 8.300 nan 0.000 0.573 241 P HA -0.025 nan 4.420 nan 0.000 0.266 241 P C -0.665 176.255 177.300 -0.634 0.000 1.193 241 P CA 0.058 62.741 63.100 -0.695 0.000 0.770 241 P CB 0.401 31.225 31.700 -1.460 0.000 0.836 242 K N 2.877 122.963 120.400 -0.523 0.000 2.296 242 K HA 0.198 4.521 4.320 0.004 0.000 0.257 242 K C -0.371 176.078 176.600 -0.251 0.000 1.088 242 K CA -0.163 55.956 56.287 -0.280 0.000 0.980 242 K CB 0.578 32.983 32.500 -0.158 0.000 1.430 242 K HN 0.519 nan 8.250 nan 0.000 0.441 243 W N 0.795 122.071 121.300 -0.041 0.000 2.359 243 W HA 0.403 5.066 4.660 0.005 0.000 0.344 243 W C 0.432 176.964 176.519 0.022 0.000 1.170 243 W CA -0.807 56.536 57.345 -0.004 0.000 1.296 243 W CB 1.207 30.680 29.460 0.022 0.000 1.197 243 W HN 0.387 nan 8.180 nan 0.000 0.618 244 A N 2.162 125.149 122.820 0.278 0.000 2.306 244 A HA 0.550 4.873 4.320 0.004 0.000 0.330 244 A C -0.059 177.643 177.584 0.197 0.000 1.146 244 A CA -0.806 51.343 52.037 0.186 0.000 0.827 244 A CB 0.768 19.846 19.000 0.130 0.000 1.178 244 A HN 0.672 nan 8.150 nan 0.000 0.490 245 R N 1.087 121.696 120.500 0.181 0.000 2.537 245 R HA 0.179 4.522 4.340 0.004 0.000 0.280 245 R C -0.288 176.103 176.300 0.151 0.000 1.058 245 R CA -0.060 56.154 56.100 0.190 0.000 1.057 245 R CB 0.369 30.789 30.300 0.200 0.000 0.973 245 R HN 0.778 nan 8.270 nan 0.000 0.438 246 Q N 1.982 121.866 119.800 0.141 0.000 2.199 246 Q HA 0.192 4.535 4.340 0.004 0.000 0.232 246 Q C -0.680 175.401 176.000 0.136 0.000 0.969 246 Q CA -0.582 55.281 55.803 0.101 0.000 0.925 246 Q CB 1.008 29.775 28.738 0.048 0.000 1.198 246 Q HN 0.625 nan 8.270 nan 0.000 0.494 247 D N -0.008 120.456 120.400 0.107 0.000 2.312 247 D HA 0.118 4.761 4.640 0.004 0.000 0.248 247 D C 0.502 176.911 176.300 0.181 0.000 1.086 247 D CA -0.322 53.770 54.000 0.153 0.000 0.948 247 D CB 0.464 41.320 40.800 0.093 0.000 1.162 247 D HN 0.310 nan 8.370 nan 0.000 0.446 248 F N 0.440 120.362 119.950 -0.048 0.000 2.558 248 F HA -0.100 4.430 4.527 0.005 0.000 0.298 248 F C 2.525 178.268 175.800 -0.095 0.000 1.119 248 F CA 0.440 58.387 58.000 -0.088 0.000 1.451 248 F CB -0.392 38.544 39.000 -0.107 0.000 1.091 248 F HN 0.273 nan 8.300 nan 0.000 0.563 249 S N -0.579 115.175 115.700 0.090 0.000 2.423 249 S HA -0.199 4.274 4.470 0.004 0.000 0.231 249 S C 2.041 176.623 174.600 -0.030 0.000 1.014 249 S CA 0.999 59.210 58.200 0.019 0.000 0.965 249 S CB -0.422 62.792 63.200 0.023 0.000 0.785 249 S HN 0.422 nan 8.310 nan 0.000 0.495 250 K N 0.483 120.859 120.400 -0.039 0.000 2.314 250 K HA 0.177 4.500 4.320 0.004 0.000 0.198 250 K C 1.580 178.096 176.600 -0.140 0.000 1.045 250 K CA 0.576 56.819 56.287 -0.072 0.000 0.988 250 K CB 0.086 32.556 32.500 -0.050 0.000 0.783 250 K HN 0.345 nan 8.250 nan 0.000 0.484 251 V N 0.731 120.518 119.914 -0.211 0.000 2.500 251 V HA -0.082 4.041 4.120 0.004 0.000 0.243 251 V C 1.231 177.113 176.094 -0.355 0.000 1.039 251 V CA 1.090 63.178 62.300 -0.352 0.000 1.053 251 V CB 0.875 32.329 31.823 -0.614 0.000 0.695 251 V HN 0.246 nan 8.190 nan 0.000 0.463 252 V N -1.459 118.270 119.914 -0.308 0.000 2.666 252 V HA 0.472 4.595 4.120 0.004 0.000 0.306 252 V C -2.707 173.279 176.094 -0.179 0.000 1.156 252 V CA -1.946 60.187 62.300 -0.277 0.000 1.274 252 V CB 0.139 31.743 31.823 -0.365 0.000 1.536 252 V HN 0.281 nan 8.190 nan 0.000 0.640 253 P HA 0.357 nan 4.420 nan 0.000 0.275 253 P C -2.167 175.085 177.300 -0.080 0.000 1.227 253 P CA -1.218 61.830 63.100 -0.088 0.000 0.781 253 P CB 1.014 32.671 31.700 -0.071 0.000 0.906 254 P HA 0.162 nan 4.420 nan 0.000 0.249 254 P C 0.060 177.348 177.300 -0.021 0.000 1.583 254 P CA -0.488 62.592 63.100 -0.032 0.000 0.988 254 P CB 0.075 31.764 31.700 -0.018 0.000 1.530 255 L N 2.547 123.743 121.223 -0.045 0.000 2.578 255 L HA 0.003 4.345 4.340 0.004 0.000 0.279 255 L C 0.456 177.326 176.870 0.000 0.000 1.227 255 L CA 0.299 55.121 54.840 -0.030 0.000 0.900 255 L CB -0.326 41.654 42.059 -0.131 0.000 1.144 255 L HN 0.094 nan 8.230 nan 0.000 0.496 256 D N 1.981 122.416 120.400 0.059 0.000 2.371 256 D HA 0.021 4.664 4.640 0.004 0.000 0.242 256 D C 0.843 177.170 176.300 0.046 0.000 1.218 256 D CA -0.242 53.798 54.000 0.066 0.000 0.945 256 D CB 0.462 41.328 40.800 0.111 0.000 1.137 256 D HN 0.596 nan 8.370 nan 0.000 0.464 257 E N -0.033 120.195 120.200 0.046 0.000 2.118 257 E HA -0.227 4.126 4.350 0.004 0.000 0.195 257 E C 1.082 177.713 176.600 0.052 0.000 0.992 257 E CA 1.519 57.939 56.400 0.034 0.000 0.804 257 E CB -0.389 29.332 29.700 0.035 0.000 0.741 257 E HN 0.521 nan 8.360 nan 0.000 0.458 258 D N -0.808 119.667 120.400 0.125 0.000 2.084 258 D HA -0.100 4.543 4.640 0.004 0.000 0.194 258 D C 1.846 178.143 176.300 -0.006 0.000 0.990 258 D CA 1.651 55.791 54.000 0.233 0.000 0.826 258 D CB -0.840 40.179 40.800 0.365 0.000 0.971 258 D HN 0.378 nan 8.370 nan 0.000 0.453 259 G N 0.495 109.192 108.800 -0.172 0.000 2.440 259 G HA2 -0.289 3.674 3.960 0.004 0.000 0.218 259 G HA3 -0.289 3.674 3.960 0.004 0.000 0.218 259 G C 1.747 176.399 174.900 -0.414 0.000 1.154 259 G CA 0.515 45.148 45.100 -0.778 0.000 0.767 259 G HN 0.226 nan 8.290 nan 0.000 0.552 260 R N 0.171 120.549 120.500 -0.203 0.000 2.075 260 R HA -0.021 4.322 4.340 0.004 0.000 0.232 260 R C 2.972 179.172 176.300 -0.166 0.000 1.126 260 R CA 1.288 57.319 56.100 -0.115 0.000 0.963 260 R CB -0.416 29.870 30.300 -0.024 0.000 0.858 260 R HN 0.442 nan 8.270 nan 0.000 0.435 261 S N 1.078 116.702 115.700 -0.127 0.000 2.382 261 S HA -0.145 4.328 4.470 0.004 0.000 0.228 261 S C 1.938 176.442 174.600 -0.159 0.000 1.027 261 S CA 1.095 59.246 58.200 -0.081 0.000 0.991 261 S CB -0.127 63.142 63.200 0.115 0.000 0.823 261 S HN 0.246 nan 8.310 nan 0.000 0.469 262 L N 1.167 122.157 121.223 -0.389 0.000 2.005 262 L HA 0.148 4.491 4.340 0.004 0.000 0.207 262 L C 2.239 178.965 176.870 -0.239 0.000 1.072 262 L CA 1.875 56.394 54.840 -0.536 0.000 0.744 262 L CB -1.059 40.477 42.059 -0.871 0.000 0.895 262 L HN 0.457 nan 8.230 nan 0.000 0.433 263 L N -0.300 120.826 121.223 -0.163 0.000 2.012 263 L HA -0.196 4.147 4.340 0.004 0.000 0.210 263 L C 2.762 179.584 176.870 -0.080 0.000 1.073 263 L CA 2.259 57.063 54.840 -0.060 0.000 0.748 263 L CB -1.015 40.959 42.059 -0.142 0.000 0.891 263 L HN 0.623 nan 8.230 nan 0.000 0.431 264 S N -1.353 114.177 115.700 -0.282 0.000 2.383 264 S HA -0.283 4.190 4.470 0.004 0.000 0.229 264 S C 1.862 176.146 174.600 -0.526 0.000 1.030 264 S CA 1.451 59.274 58.200 -0.629 0.000 1.002 264 S CB -0.744 61.851 63.200 -1.009 0.000 0.829 264 S HN 0.716 nan 8.310 nan 0.000 0.467 265 Q N 0.291 119.817 119.800 -0.455 0.000 2.230 265 Q HA 0.194 4.536 4.340 0.004 0.000 0.202 265 Q C 2.155 177.942 176.000 -0.355 0.000 0.963 265 Q CA 1.124 56.579 55.803 -0.580 0.000 0.866 265 Q CB -0.328 28.263 28.738 -0.244 0.000 0.931 265 Q HN 0.632 nan 8.270 nan 0.000 0.452 266 M N -0.092 119.395 119.600 -0.190 0.000 2.476 266 M HA -0.043 4.440 4.480 0.004 0.000 0.262 266 M C 1.048 177.292 176.300 -0.093 0.000 1.079 266 M CA 1.013 56.267 55.300 -0.077 0.000 1.104 266 M CB 0.314 32.894 32.600 -0.033 0.000 1.409 266 M HN 0.147 nan 8.290 nan 0.000 0.467 267 L N -1.361 119.759 121.223 -0.172 0.000 2.910 267 L HA 0.208 4.551 4.340 0.004 0.000 0.252 267 L C 0.062 176.956 176.870 0.040 0.000 1.195 267 L CA -0.383 54.342 54.840 -0.191 0.000 1.003 267 L CB -0.482 41.423 42.059 -0.256 0.000 1.328 267 L HN 0.212 nan 8.230 nan 0.000 0.540 268 H N -1.493 117.600 119.070 0.039 0.000 2.897 268 H HA -0.068 4.491 4.556 0.005 0.000 0.347 268 H C 0.464 175.805 175.328 0.021 0.000 1.068 268 H CA -0.112 55.948 56.048 0.021 0.000 1.426 268 H CB 1.073 30.838 29.762 0.006 0.000 1.410 268 H HN 0.018 nan 8.280 nan 0.000 0.597 269 Y N 0.443 120.791 120.300 0.079 0.000 2.163 269 Y HA -0.167 4.386 4.550 0.004 0.000 0.288 269 Y C 1.348 176.643 175.900 -1.007 0.000 1.136 269 Y CA 1.212 59.127 58.100 -0.309 0.000 1.147 269 Y CB 0.028 38.435 38.460 -0.089 0.000 0.987 269 Y HN 0.635 nan 8.280 nan 0.000 0.509 270 D N 0.428 120.484 120.400 -0.574 0.000 2.358 270 D HA 0.032 4.675 4.640 0.004 0.000 0.258 270 D C -1.980 174.137 176.300 -0.305 0.000 1.223 270 D CA -1.902 51.675 54.000 -0.706 0.000 0.886 270 D CB 1.386 42.031 40.800 -0.258 0.000 1.120 270 D HN 0.032 nan 8.370 nan 0.000 0.482 271 P HA -0.099 nan 4.420 nan 0.000 0.216 271 P C 0.821 178.135 177.300 0.023 0.000 1.150 271 P CA 0.883 63.957 63.100 -0.044 0.000 0.837 271 P CB 0.263 31.987 31.700 0.039 0.000 0.786 272 N N -0.895 117.821 118.700 0.028 0.000 2.512 272 N HA -0.051 4.692 4.740 0.004 0.000 0.183 272 N C 1.302 176.839 175.510 0.046 0.000 1.073 272 N CA 0.805 53.883 53.050 0.048 0.000 0.911 272 N CB 0.021 38.544 38.487 0.060 0.000 0.964 272 N HN 0.341 nan 8.380 nan 0.000 0.447 273 K N 0.506 120.928 120.400 0.036 0.000 2.313 273 K HA 0.108 4.430 4.320 0.004 0.000 0.197 273 K C 0.723 177.447 176.600 0.207 0.000 1.061 273 K CA -0.253 56.074 56.287 0.067 0.000 0.980 273 K CB 0.533 32.996 32.500 -0.061 0.000 0.888 273 K HN -0.011 nan 8.250 nan 0.000 0.502 274 R N 2.331 122.938 120.500 0.178 0.000 2.537 274 R HA -0.000 4.343 4.340 0.004 0.000 0.281 274 R C 0.157 176.535 176.300 0.130 0.000 0.988 274 R CA 0.018 56.221 56.100 0.171 0.000 1.077 274 R CB 0.073 30.455 30.300 0.138 0.000 0.932 274 R HN 0.138 nan 8.270 nan 0.000 0.409 275 I N 3.156 123.783 120.570 0.095 0.000 2.872 275 I HA -0.115 4.058 4.170 0.004 0.000 0.291 275 I C 0.504 176.681 176.117 0.100 0.000 1.216 275 I CA 0.600 61.955 61.300 0.092 0.000 1.424 275 I CB 0.694 38.738 38.000 0.073 0.000 1.351 275 I HN 0.802 nan 8.210 nan 0.000 0.592 276 S N 5.623 121.384 115.700 0.100 0.000 2.632 276 S HA 0.430 4.903 4.470 0.004 0.000 0.267 276 S C 0.984 175.646 174.600 0.104 0.000 1.276 276 S CA -0.189 58.076 58.200 0.108 0.000 0.998 276 S CB 1.668 64.924 63.200 0.093 0.000 0.953 276 S HN 0.803 nan 8.310 nan 0.000 0.547 277 A N 2.124 125.011 122.820 0.112 0.000 1.902 277 A HA -0.122 4.200 4.320 0.004 0.000 0.217 277 A C 2.242 179.833 177.584 0.011 0.000 1.181 277 A CA 1.720 53.780 52.037 0.038 0.000 0.623 277 A CB -0.968 18.016 19.000 -0.027 0.000 0.818 277 A HN 0.975 nan 8.150 nan 0.000 0.443 278 K N -0.073 120.344 120.400 0.029 0.000 2.057 278 K HA -0.015 4.308 4.320 0.004 0.000 0.207 278 K C 1.985 178.619 176.600 0.055 0.000 1.049 278 K CA 1.576 57.876 56.287 0.021 0.000 0.931 278 K CB -0.589 31.927 32.500 0.026 0.000 0.714 278 K HN 0.281 nan 8.250 nan 0.000 0.440 279 A N 1.665 124.532 122.820 0.080 0.000 1.930 279 A HA 0.082 4.404 4.320 0.004 0.000 0.217 279 A C 2.489 180.170 177.584 0.162 0.000 1.175 279 A CA 1.592 53.694 52.037 0.108 0.000 0.627 279 A CB -0.635 18.427 19.000 0.105 0.000 0.815 279 A HN 0.526 nan 8.150 nan 0.000 0.443 280 A N -0.028 122.887 122.820 0.158 0.000 1.902 280 A HA -0.072 4.250 4.320 0.004 0.000 0.217 280 A C 2.091 179.885 177.584 0.350 0.000 1.181 280 A CA 1.482 53.663 52.037 0.241 0.000 0.623 280 A CB -0.627 18.474 19.000 0.168 0.000 0.818 280 A HN 0.476 nan 8.150 nan 0.000 0.443 281 L N -1.050 120.264 121.223 0.152 0.000 2.191 281 L HA -0.174 4.169 4.340 0.004 0.000 0.212 281 L C 2.651 179.715 176.870 0.323 0.000 1.103 281 L CA 0.943 55.836 54.840 0.088 0.000 0.769 281 L CB -0.293 41.696 42.059 -0.117 0.000 0.908 281 L HN 0.445 nan 8.230 nan 0.000 0.438 282 A N -2.410 120.577 122.820 0.279 0.000 2.275 282 A HA -0.025 4.297 4.320 0.004 0.000 0.212 282 A C 0.895 178.648 177.584 0.281 0.000 1.201 282 A CA -0.191 51.995 52.037 0.247 0.000 0.843 282 A CB -0.537 18.554 19.000 0.151 0.000 0.873 282 A HN 0.299 nan 8.150 nan 0.000 0.492 283 H N 0.826 120.076 119.070 0.300 0.000 2.815 283 H HA 0.096 4.655 4.556 0.005 0.000 0.350 283 H C -1.768 173.682 175.328 0.202 0.000 1.080 283 H CA -1.137 55.044 56.048 0.221 0.000 1.433 283 H CB 1.146 31.033 29.762 0.207 0.000 1.432 283 H HN 0.003 nan 8.280 nan 0.000 0.592 284 P HA -0.179 nan 4.420 nan 0.000 0.218 284 P C 1.414 178.837 177.300 0.206 0.000 1.146 284 P CA 0.886 64.017 63.100 0.050 0.000 0.813 284 P CB -0.226 31.422 31.700 -0.088 0.000 0.778 285 F N -0.473 119.613 119.950 0.227 0.000 2.250 285 F HA -0.149 4.381 4.527 0.004 0.000 0.301 285 F C 1.338 176.973 175.800 -0.274 0.000 1.077 285 F CA 1.351 59.282 58.000 -0.114 0.000 1.348 285 F CB -0.596 38.148 39.000 -0.428 0.000 1.040 285 F HN -0.184 nan 8.300 nan 0.000 0.509 286 F N 0.098 120.113 119.950 0.108 0.000 2.692 286 F HA 0.146 4.675 4.527 0.004 0.000 0.303 286 F C 1.972 177.675 175.800 -0.161 0.000 1.114 286 F CA -0.050 57.884 58.000 -0.110 0.000 1.361 286 F CB -0.978 38.048 39.000 0.044 0.000 1.063 286 F HN -0.005 nan 8.300 nan 0.000 0.550 287 Q N 0.476 120.294 119.800 0.030 0.000 2.135 287 Q HA -0.193 4.149 4.340 0.004 0.000 0.204 287 Q C 0.968 176.925 176.000 -0.071 0.000 0.981 287 Q CA 1.691 57.488 55.803 -0.010 0.000 0.856 287 Q CB -0.169 28.566 28.738 -0.004 0.000 0.902 287 Q HN 0.415 nan 8.270 nan 0.000 0.425 288 D N -0.933 119.397 120.400 -0.117 0.000 2.525 288 D HA 0.071 4.714 4.640 0.004 0.000 0.229 288 D C -0.318 175.880 176.300 -0.170 0.000 1.202 288 D CA -0.237 53.685 54.000 -0.130 0.000 0.828 288 D CB -0.068 40.660 40.800 -0.120 0.000 1.008 288 D HN -0.154 nan 8.370 nan 0.000 0.493 289 V N 1.293 121.083 119.914 -0.206 0.000 2.655 289 V HA 0.324 4.447 4.120 0.004 0.000 0.300 289 V C 1.171 177.128 176.094 -0.228 0.000 1.044 289 V CA 0.509 62.657 62.300 -0.252 0.000 1.095 289 V CB 0.887 32.452 31.823 -0.429 0.000 0.952 289 V HN 0.582 nan 8.190 nan 0.000 0.485 290 T N 1.836 116.283 114.554 -0.179 0.000 2.676 290 T HA 0.579 4.932 4.350 0.004 0.000 0.269 290 T C -0.512 174.120 174.700 -0.114 0.000 0.952 290 T CA -0.914 61.105 62.100 -0.134 0.000 1.040 290 T CB 1.834 70.638 68.868 -0.106 0.000 1.352 290 T HN 0.482 nan 8.240 nan 0.000 0.554 291 K N 1.939 122.287 120.400 -0.086 0.000 2.752 291 K HA 0.422 4.745 4.320 0.004 0.000 0.199 291 K C -2.726 173.830 176.600 -0.074 0.000 1.069 291 K CA -1.518 54.726 56.287 -0.070 0.000 1.033 291 K CB 0.584 33.061 32.500 -0.040 0.000 1.229 291 K HN 0.441 nan 8.250 nan 0.000 0.572 292 P HA 0.056 nan 4.420 nan 0.000 0.274 292 P C -0.908 176.340 177.300 -0.087 0.000 1.256 292 P CA -0.728 62.319 63.100 -0.089 0.000 0.795 292 P CB 0.945 32.586 31.700 -0.099 0.000 1.038 293 V N 1.952 121.830 119.914 -0.059 0.000 2.427 293 V HA 0.434 4.556 4.120 0.004 0.000 0.286 293 V C -2.218 173.863 176.094 -0.021 0.000 1.034 293 V CA -2.247 60.027 62.300 -0.043 0.000 0.893 293 V CB 0.841 32.647 31.823 -0.028 0.000 0.982 293 V HN 0.548 nan 8.190 nan 0.000 0.452 294 P HA 0.159 nan 4.420 nan 0.000 0.272 294 P C -1.127 176.276 177.300 0.172 0.000 1.230 294 P CA -0.083 63.039 63.100 0.036 0.000 0.788 294 P CB 0.420 32.022 31.700 -0.163 0.000 0.949 295 H N 1.949 121.136 119.070 0.195 0.000 2.908 295 H HA 0.380 4.940 4.556 0.005 0.000 0.269 295 H C -0.214 175.253 175.328 0.232 0.000 1.303 295 H CA -0.125 56.018 56.048 0.159 0.000 1.341 295 H CB -0.949 28.891 29.762 0.130 0.000 1.519 295 H HN 0.245 nan 8.280 nan 0.000 0.505 296 L N 3.015 124.323 121.223 0.141 0.000 2.793 296 L HA 0.576 4.918 4.340 0.004 0.000 0.242 296 L C 0.915 177.801 176.870 0.026 0.000 1.315 296 L CA -1.248 53.635 54.840 0.071 0.000 1.263 296 L CB 0.818 42.827 42.059 -0.084 0.000 2.076 296 L HN 0.440 nan 8.230 nan 0.000 0.575 297 R N -0.680 119.916 120.500 0.160 0.000 2.719 297 R HA 0.792 5.134 4.340 0.004 0.000 0.233 297 R C -1.042 175.366 176.300 0.180 0.000 1.257 297 R CA -0.778 55.437 56.100 0.191 0.000 1.109 297 R CB 1.016 31.455 30.300 0.231 0.000 1.447 297 R HN 0.361 nan 8.270 nan 0.000 0.537 298 L N 0.000 121.329 121.223 0.177 0.000 2.949 298 L HA 0.000 4.343 4.340 0.004 0.000 0.249 298 L CA 0.000 54.927 54.840 0.146 0.000 0.813 298 L CB 0.000 42.161 42.059 0.170 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502