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 3nkf_1_C DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKAEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QACXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXVYTL PAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRR VXXXXXXXXX GKKQVPCFAS DATA SEQUENCE MLTKKLHFFP KSNH 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.798 175.800 -0.003 0.000 0.967 31 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 31 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 32 D N 3.392 123.788 120.400 -0.007 0.000 2.396 32 D HA 0.481 5.121 4.640 -0.000 0.000 0.225 32 D C -1.885 174.412 176.300 -0.005 0.000 1.121 32 D CA -2.205 51.792 54.000 -0.005 0.000 0.853 32 D CB 1.584 42.379 40.800 -0.007 0.000 1.043 32 D HN 0.162 nan 8.370 nan 0.000 0.500 33 P HA 0.040 nan 4.420 nan 0.000 0.236 33 P C 0.161 177.468 177.300 0.012 0.000 1.172 33 P CA 0.520 63.624 63.100 0.007 0.000 0.759 33 P CB 0.411 32.117 31.700 0.010 0.000 0.843 34 A N -1.242 121.584 122.820 0.010 0.000 2.545 34 A HA 0.135 4.455 4.320 -0.000 0.000 0.263 34 A C 0.670 178.264 177.584 0.017 0.000 1.202 34 A CA -0.249 51.801 52.037 0.023 0.000 0.959 34 A CB -0.443 18.572 19.000 0.024 0.000 1.124 34 A HN 0.118 nan 8.150 nan 0.000 0.543 35 E N 1.396 121.591 120.200 -0.008 0.000 2.442 35 E HA 0.169 4.519 4.350 -0.000 0.000 0.262 35 E C -0.361 176.212 176.600 -0.044 0.000 1.004 35 E CA 0.479 56.861 56.400 -0.030 0.000 0.928 35 E CB 0.367 30.033 29.700 -0.056 0.000 0.937 35 E HN 0.281 nan 8.360 nan 0.000 0.446 36 K N 3.226 123.607 120.400 -0.031 0.000 2.316 36 K HA 0.194 4.514 4.320 -0.000 0.000 0.251 36 K C -1.249 175.331 176.600 -0.032 0.000 0.934 36 K CA -0.912 55.375 56.287 -0.001 0.000 0.802 36 K CB 1.090 33.652 32.500 0.102 0.000 1.171 36 K HN 0.450 nan 8.250 nan 0.000 0.426 37 Y N 1.549 121.865 120.300 0.026 0.000 2.810 37 Y HA -0.104 4.445 4.550 -0.000 0.000 0.332 37 Y C 1.195 177.127 175.900 0.054 0.000 1.243 37 Y CA 0.551 58.669 58.100 0.030 0.000 1.537 37 Y CB -0.015 38.441 38.460 -0.006 0.000 1.265 37 Y HN 0.489 nan 8.280 nan 0.000 0.572 38 K N 5.003 125.541 120.400 0.231 0.000 2.336 38 K HA 0.209 4.529 4.320 -0.000 0.000 0.290 38 K C 0.198 176.944 176.600 0.243 0.000 1.067 38 K CA -0.294 56.101 56.287 0.180 0.000 0.962 38 K CB -0.213 32.360 32.500 0.122 0.000 1.008 38 K HN 0.678 nan 8.250 nan 0.000 0.467 39 M N 2.384 122.097 119.600 0.188 0.000 2.549 39 M HA 0.064 4.544 4.480 -0.000 0.000 0.273 39 M C -0.172 176.233 176.300 0.174 0.000 1.213 39 M CA 0.044 55.465 55.300 0.200 0.000 0.976 39 M CB -0.023 32.664 32.600 0.145 0.000 1.457 39 M HN 0.829 nan 8.290 nan 0.000 0.485 40 D N -1.601 118.860 120.400 0.102 0.000 2.427 40 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 40 D C 0.186 176.456 176.300 -0.050 0.000 1.157 40 D CA -0.172 53.834 54.000 0.011 0.000 0.828 40 D CB -0.497 40.283 40.800 -0.034 0.000 0.974 40 D HN 0.222 nan 8.370 nan 0.000 0.498 41 H N 0.182 119.269 119.070 0.029 0.000 2.660 41 H HA 0.268 4.824 4.556 -0.000 0.000 0.374 41 H C 1.589 176.923 175.328 0.010 0.000 1.291 41 H CA -0.158 55.903 56.048 0.023 0.000 1.437 41 H CB 1.230 31.009 29.762 0.028 0.000 1.509 41 H HN -0.110 nan 8.280 nan 0.000 0.614 42 R N 0.286 120.870 120.500 0.140 0.000 2.081 42 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 42 R C -0.078 176.253 176.300 0.051 0.000 1.131 42 R CA 1.312 57.454 56.100 0.069 0.000 0.960 42 R CB 0.261 30.594 30.300 0.056 0.000 0.856 42 R HN 0.499 nan 8.270 nan 0.000 0.436 43 R N -0.445 120.090 120.500 0.058 0.000 2.604 43 R HA 0.202 4.542 4.340 -0.000 0.000 0.287 43 R C 0.605 176.889 176.300 -0.027 0.000 0.970 43 R CA -0.659 55.447 56.100 0.010 0.000 0.946 43 R CB 1.396 31.706 30.300 0.016 0.000 1.127 43 R HN 0.058 nan 8.270 nan 0.000 0.473 44 R N 0.831 121.255 120.500 -0.126 0.000 2.062 44 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 44 R C 0.452 176.605 176.300 -0.246 0.000 1.136 44 R CA 1.906 57.839 56.100 -0.278 0.000 0.948 44 R CB -0.018 29.913 30.300 -0.616 0.000 0.845 44 R HN 0.855 nan 8.270 nan 0.000 0.430 45 G N -1.553 107.152 108.800 -0.159 0.000 2.362 45 G HA2 0.102 4.062 3.960 -0.000 0.000 0.288 45 G HA3 0.102 4.062 3.960 -0.000 0.000 0.288 45 G C -1.397 173.624 174.900 0.201 0.000 1.305 45 G CA -0.586 44.549 45.100 0.057 0.000 0.910 45 G HN 0.112 nan 8.290 nan 0.000 0.518 46 I N 1.279 121.989 120.570 0.233 0.000 2.396 46 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 46 I C 0.796 176.822 176.117 -0.151 0.000 0.999 46 I CA -0.486 60.904 61.300 0.149 0.000 1.310 46 I CB 1.721 39.862 38.000 0.235 0.000 1.404 46 I HN 0.773 nan 8.210 nan 0.000 0.496 47 A N 7.537 130.188 122.820 -0.282 0.000 2.322 47 A HA 0.505 4.825 4.320 -0.000 0.000 0.327 47 A C -0.791 176.458 177.584 -0.559 0.000 1.394 47 A CA -0.455 51.115 52.037 -0.778 0.000 0.921 47 A CB 0.428 18.855 19.000 -0.956 0.000 1.153 47 A HN 0.549 nan 8.150 nan 0.000 0.523 48 L N 4.564 125.413 121.223 -0.622 0.000 2.260 48 L HA 0.545 4.885 4.340 -0.000 0.000 0.289 48 L C -0.615 175.996 176.870 -0.431 0.000 1.057 48 L CA -0.164 54.441 54.840 -0.392 0.000 0.811 48 L CB 0.216 42.174 42.059 -0.168 0.000 1.184 48 L HN 0.559 nan 8.230 nan 0.000 0.429 49 I N 6.157 126.488 120.570 -0.398 0.000 2.328 49 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 49 I C -0.940 174.964 176.117 -0.356 0.000 1.012 49 I CA -0.427 60.677 61.300 -0.326 0.000 1.195 49 I CB 0.908 38.744 38.000 -0.273 0.000 1.350 49 I HN 0.521 nan 8.210 nan 0.000 0.464 50 F N 7.083 126.802 119.950 -0.385 0.000 2.411 50 F HA 0.440 4.967 4.527 -0.000 0.000 0.352 50 F C -0.060 175.528 175.800 -0.354 0.000 1.123 50 F CA -0.599 57.174 58.000 -0.378 0.000 1.044 50 F CB 0.828 39.723 39.000 -0.176 0.000 1.135 50 F HN 0.341 nan 8.300 nan 0.000 0.461 51 N N 4.860 123.216 118.700 -0.573 0.000 2.462 51 N HA 0.066 4.806 4.740 -0.000 0.000 0.242 51 N C -1.034 174.261 175.510 -0.358 0.000 1.010 51 N CA -0.175 52.638 53.050 -0.395 0.000 0.939 51 N CB 0.096 38.398 38.487 -0.308 0.000 1.127 51 N HN 0.720 nan 8.380 nan 0.000 0.509 52 H N 3.376 122.233 119.070 -0.354 0.000 2.846 52 H HA 0.131 4.687 4.556 -0.000 0.000 0.278 52 H C -0.191 175.118 175.328 -0.031 0.000 1.117 52 H CA 0.107 56.046 56.048 -0.181 0.000 1.406 52 H CB 0.687 30.223 29.762 -0.375 0.000 1.445 52 H HN 0.569 nan 8.280 nan 0.000 0.469 53 E N 4.811 124.924 120.200 -0.146 0.000 2.571 53 E HA -0.056 4.294 4.350 -0.000 0.000 0.222 53 E C 2.010 178.517 176.600 -0.155 0.000 0.904 53 E CA -0.087 56.246 56.400 -0.112 0.000 1.157 53 E CB 0.513 30.175 29.700 -0.063 0.000 1.158 53 E HN 0.742 nan 8.360 nan 0.000 0.540 54 R N 0.604 120.964 120.500 -0.233 0.000 2.120 54 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 54 R C 0.706 176.838 176.300 -0.280 0.000 1.123 54 R CA 1.216 57.129 56.100 -0.311 0.000 0.975 54 R CB -0.356 29.678 30.300 -0.443 0.000 0.866 54 R HN -0.074 nan 8.270 nan 0.000 0.446 55 F N 0.175 120.133 119.950 0.012 0.000 2.837 55 F HA 0.370 4.897 4.527 -0.000 0.000 0.298 55 F C -0.231 174.946 175.800 -1.038 0.000 1.161 55 F CA -1.863 55.923 58.000 -0.356 0.000 1.353 55 F CB -0.335 38.705 39.000 0.066 0.000 0.951 55 F HN -0.148 nan 8.300 nan 0.000 0.508 56 F N -0.674 118.665 119.950 -1.017 0.000 2.385 56 F HA 0.341 4.868 4.527 -0.000 0.000 0.336 56 F C 0.403 175.575 175.800 -1.048 0.000 1.100 56 F CA -1.039 56.271 58.000 -1.151 0.000 1.116 56 F CB 0.961 39.376 39.000 -0.976 0.000 1.166 56 F HN 0.080 nan 8.300 nan 0.000 0.511 57 W N 0.304 121.299 121.300 -0.509 0.000 3.227 57 W HA 0.101 4.761 4.660 -0.000 0.000 0.246 57 W C 0.112 176.460 176.519 -0.284 0.000 1.007 57 W CA -0.102 57.074 57.345 -0.282 0.000 1.925 57 W CB -0.383 28.968 29.460 -0.181 0.000 1.062 57 W HN 0.472 nan 8.180 nan 0.000 0.649 58 H N 0.567 119.485 119.070 -0.254 0.000 2.705 58 H HA 0.510 5.066 4.556 -0.000 0.000 0.291 58 H C -0.790 174.401 175.328 -0.228 0.000 1.085 58 H CA -0.548 55.381 56.048 -0.198 0.000 1.357 58 H CB 0.858 30.522 29.762 -0.162 0.000 1.419 58 H HN -0.047 nan 8.280 nan 0.000 0.462 59 L N 5.301 126.457 121.223 -0.112 0.000 2.504 59 L HA 0.225 4.565 4.340 -0.000 0.000 0.249 59 L C 0.167 177.028 176.870 -0.015 0.000 1.120 59 L CA -0.293 54.485 54.840 -0.103 0.000 0.997 59 L CB 0.031 42.040 42.059 -0.084 0.000 1.349 59 L HN 1.024 nan 8.230 nan 0.000 0.439 60 T N -0.912 113.667 114.554 0.042 0.000 2.906 60 T HA 0.020 4.370 4.350 -0.000 0.000 0.320 60 T C 1.632 176.348 174.700 0.026 0.000 1.088 60 T CA -0.420 61.717 62.100 0.061 0.000 1.120 60 T CB 0.688 69.618 68.868 0.104 0.000 1.000 60 T HN 0.372 nan 8.240 nan 0.000 0.550 61 L N 2.006 123.245 121.223 0.026 0.000 2.079 61 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 61 L C -0.365 176.517 176.870 0.021 0.000 1.081 61 L CA 1.965 56.816 54.840 0.019 0.000 0.752 61 L CB -2.052 40.018 42.059 0.019 0.000 0.896 61 L HN 0.600 nan 8.230 nan 0.000 0.433 62 P HA -0.177 nan 4.420 nan 0.000 0.216 62 P C 1.419 178.734 177.300 0.025 0.000 1.153 62 P CA 1.279 64.395 63.100 0.027 0.000 0.858 62 P CB -0.039 31.681 31.700 0.034 0.000 0.789 63 E N -0.305 119.910 120.200 0.025 0.000 2.007 63 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 63 E C 2.392 179.026 176.600 0.057 0.000 0.999 63 E CA 1.810 58.229 56.400 0.033 0.000 0.811 63 E CB -1.038 28.605 29.700 -0.094 0.000 0.762 63 E HN 0.150 nan 8.360 nan 0.000 0.450 64 R N 1.973 122.480 120.500 0.012 0.000 2.105 64 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 64 R C 2.225 178.538 176.300 0.022 0.000 1.135 64 R CA 1.740 57.852 56.100 0.020 0.000 0.967 64 R CB -1.060 29.239 30.300 -0.002 0.000 0.861 64 R HN 0.062 nan 8.270 nan 0.000 0.442 65 R N -0.609 119.900 120.500 0.016 0.000 2.100 65 R HA 0.037 4.377 4.340 -0.000 0.000 0.220 65 R C 2.721 179.025 176.300 0.007 0.000 1.091 65 R CA 1.220 57.326 56.100 0.011 0.000 0.986 65 R CB -0.864 29.444 30.300 0.013 0.000 0.888 65 R HN 0.556 nan 8.270 nan 0.000 0.444 66 G N 0.207 109.013 108.800 0.010 0.000 2.408 66 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 66 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 66 G C 1.375 176.261 174.900 -0.023 0.000 1.150 66 G CA 1.019 46.117 45.100 -0.004 0.000 0.776 66 G HN 0.223 nan 8.290 nan 0.000 0.542 67 T N 0.316 114.858 114.554 -0.020 0.000 2.708 67 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 67 T C 2.465 177.131 174.700 -0.056 0.000 1.037 67 T CA 1.305 63.365 62.100 -0.066 0.000 1.146 67 T CB -0.515 68.312 68.868 -0.069 0.000 0.865 67 T HN 0.329 nan 8.240 nan 0.000 0.435 68 C N 1.574 120.855 119.300 -0.031 0.000 2.403 68 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 68 C C 3.185 178.160 174.990 -0.027 0.000 1.248 68 C CA 0.538 59.538 59.018 -0.030 0.000 1.762 68 C CB -1.411 26.320 27.740 -0.016 0.000 2.014 68 C HN 0.665 nan 8.230 nan 0.000 0.486 69 A N 0.263 123.072 122.820 -0.018 0.000 1.930 69 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 69 A C 1.816 179.391 177.584 -0.014 0.000 1.175 69 A CA 2.057 54.087 52.037 -0.011 0.000 0.627 69 A CB -0.503 18.497 19.000 -0.001 0.000 0.815 69 A HN 0.538 nan 8.150 nan 0.000 0.443 70 D N -0.804 119.582 120.400 -0.023 0.000 2.097 70 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 70 D C 2.111 178.396 176.300 -0.026 0.000 0.984 70 D CA 1.124 55.112 54.000 -0.020 0.000 0.826 70 D CB -0.323 40.458 40.800 -0.033 0.000 0.973 70 D HN 0.471 nan 8.370 nan 0.000 0.460 71 R N 0.665 121.137 120.500 -0.048 0.000 2.080 71 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 71 R C 1.455 177.734 176.300 -0.034 0.000 1.137 71 R CA 1.696 57.763 56.100 -0.056 0.000 0.943 71 R CB 0.005 30.259 30.300 -0.077 0.000 0.846 71 R HN 0.051 nan 8.270 nan 0.000 0.431 72 D N 0.132 120.515 120.400 -0.028 0.000 2.097 72 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 72 D C 1.632 177.925 176.300 -0.012 0.000 0.989 72 D CA 1.051 55.040 54.000 -0.019 0.000 0.827 72 D CB -0.687 40.104 40.800 -0.016 0.000 0.966 72 D HN 0.223 nan 8.370 nan 0.000 0.456 73 N N 0.613 119.305 118.700 -0.012 0.000 2.061 73 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 73 N C 1.910 177.415 175.510 -0.009 0.000 1.030 73 N CA 0.785 53.826 53.050 -0.015 0.000 0.856 73 N CB -0.417 38.061 38.487 -0.014 0.000 1.023 73 N HN 0.166 nan 8.380 nan 0.000 0.424 74 L N -0.310 120.925 121.223 0.020 0.000 2.141 74 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 74 L C 2.044 179.010 176.870 0.160 0.000 1.094 74 L CA 1.089 55.992 54.840 0.106 0.000 0.763 74 L CB -0.526 41.609 42.059 0.127 0.000 0.908 74 L HN 0.190 nan 8.230 nan 0.000 0.437 75 T N -1.112 113.478 114.554 0.059 0.000 2.821 75 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 75 T C 1.971 176.698 174.700 0.046 0.000 1.046 75 T CA 1.056 63.184 62.100 0.045 0.000 1.139 75 T CB -0.120 68.748 68.868 -0.001 0.000 0.871 75 T HN 0.247 nan 8.240 nan 0.000 0.454 76 R N 0.852 121.360 120.500 0.013 0.000 2.075 76 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 76 R C 2.571 178.857 176.300 -0.024 0.000 1.140 76 R CA 1.216 57.312 56.100 -0.007 0.000 0.928 76 R CB -0.008 30.279 30.300 -0.022 0.000 0.834 76 R HN 0.074 nan 8.270 nan 0.000 0.429 77 R N -0.241 120.214 120.500 -0.074 0.000 2.105 77 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 77 R C 2.112 178.258 176.300 -0.257 0.000 1.135 77 R CA 1.384 57.366 56.100 -0.196 0.000 0.967 77 R CB -0.795 29.316 30.300 -0.315 0.000 0.861 77 R HN 0.305 nan 8.270 nan 0.000 0.442 78 F N 0.410 120.314 119.950 -0.075 0.000 2.512 78 F HA 0.061 4.588 4.527 0.000 0.000 0.296 78 F C 2.388 178.233 175.800 0.076 0.000 1.110 78 F CA 0.614 58.584 58.000 -0.050 0.000 1.446 78 F CB -0.112 38.742 39.000 -0.244 0.000 1.092 78 F HN -0.092 nan 8.300 nan 0.000 0.554 79 S N -0.187 115.612 115.700 0.164 0.000 2.368 79 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 79 S C 1.450 176.079 174.600 0.048 0.000 1.029 79 S CA 1.341 59.601 58.200 0.100 0.000 0.988 79 S CB -0.280 62.951 63.200 0.053 0.000 0.838 79 S HN 0.306 nan 8.310 nan 0.000 0.462 80 D N 0.943 121.352 120.400 0.014 0.000 2.309 80 D HA -0.012 4.628 4.640 -0.000 0.000 0.212 80 D C 0.793 177.080 176.300 -0.022 0.000 0.968 80 D CA 0.566 54.557 54.000 -0.015 0.000 0.882 80 D CB -0.063 40.714 40.800 -0.039 0.000 0.918 80 D HN 0.232 nan 8.370 nan 0.000 0.503 81 L N -1.033 120.181 121.223 -0.015 0.000 2.667 81 L HA 0.337 4.677 4.340 -0.000 0.000 0.232 81 L C 1.674 178.426 176.870 -0.197 0.000 1.138 81 L CA 0.207 55.005 54.840 -0.070 0.000 0.921 81 L CB 0.014 42.012 42.059 -0.103 0.000 1.180 81 L HN 0.145 nan 8.230 nan 0.000 0.487 82 G N -1.438 107.282 108.800 -0.133 0.000 2.179 82 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 82 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 82 G C 0.319 175.066 174.900 -0.255 0.000 0.990 82 G CA -0.462 44.511 45.100 -0.211 0.000 0.646 82 G HN 0.176 nan 8.290 nan 0.000 0.517 83 F N 1.841 121.752 119.950 -0.064 0.000 2.429 83 F HA 0.443 4.970 4.527 -0.000 0.000 0.348 83 F C 1.151 176.917 175.800 -0.057 0.000 1.109 83 F CA -0.171 57.780 58.000 -0.081 0.000 1.232 83 F CB 0.677 39.606 39.000 -0.118 0.000 1.157 83 F HN 0.035 nan 8.300 nan 0.000 0.564 84 E N 2.270 122.553 120.200 0.138 0.000 2.029 84 E HA 0.181 4.531 4.350 -0.000 0.000 0.276 84 E C -0.810 175.822 176.600 0.053 0.000 1.163 84 E CA -0.382 56.066 56.400 0.081 0.000 0.909 84 E CB 0.670 30.414 29.700 0.074 0.000 1.046 84 E HN 0.258 nan 8.360 nan 0.000 0.406 85 V N 4.758 124.687 119.914 0.025 0.000 2.530 85 V HA 0.131 4.251 4.120 -0.000 0.000 0.282 85 V C 0.247 176.319 176.094 -0.037 0.000 1.048 85 V CA -0.092 62.181 62.300 -0.046 0.000 0.997 85 V CB 0.808 32.606 31.823 -0.041 0.000 0.987 85 V HN 0.551 nan 8.190 nan 0.000 0.477 86 K N 3.797 124.152 120.400 -0.076 0.000 2.426 86 K HA 0.603 4.923 4.320 -0.000 0.000 0.254 86 K C -1.518 174.993 176.600 -0.148 0.000 0.936 86 K CA -0.462 55.808 56.287 -0.028 0.000 0.801 86 K CB 1.906 34.455 32.500 0.080 0.000 1.139 86 K HN 0.636 nan 8.250 nan 0.000 0.424 87 C N 3.614 122.854 119.300 -0.101 0.000 2.345 87 C HA 0.705 5.165 4.460 -0.000 0.000 0.323 87 C C -0.671 174.261 174.990 -0.096 0.000 1.276 87 C CA -0.952 57.942 59.018 -0.207 0.000 1.543 87 C CB -0.929 26.733 27.740 -0.130 0.000 2.211 87 C HN 0.867 nan 8.230 nan 0.000 0.493 88 F N 1.872 121.741 119.950 -0.136 0.000 2.662 88 F HA 0.778 5.305 4.527 -0.000 0.000 0.312 88 F C -0.654 174.922 175.800 -0.374 0.000 1.113 88 F CA -0.985 56.900 58.000 -0.191 0.000 0.951 88 F CB 1.081 39.999 39.000 -0.137 0.000 1.344 88 F HN 0.495 nan 8.300 nan 0.000 0.462 89 N N -1.145 117.511 118.700 -0.074 0.000 2.531 89 N HA 0.335 5.075 4.740 -0.000 0.000 0.290 89 N C -0.668 174.709 175.510 -0.222 0.000 1.257 89 N CA -0.757 52.114 53.050 -0.298 0.000 0.863 89 N CB 0.827 39.193 38.487 -0.200 0.000 1.320 89 N HN 0.694 nan 8.380 nan 0.000 0.538 90 D N -0.765 119.488 120.400 -0.245 0.000 2.328 90 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 90 D C 1.111 177.394 176.300 -0.028 0.000 1.072 90 D CA -0.003 53.960 54.000 -0.062 0.000 0.850 90 D CB -0.209 40.662 40.800 0.118 0.000 0.922 90 D HN 0.459 nan 8.370 nan 0.000 0.516 91 L N 0.065 121.261 121.223 -0.045 0.000 1.988 91 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 91 L C 0.887 177.763 176.870 0.011 0.000 1.071 91 L CA 0.975 55.808 54.840 -0.011 0.000 0.744 91 L CB -0.450 41.602 42.059 -0.013 0.000 0.893 91 L HN -0.032 nan 8.230 nan 0.000 0.433 92 K N 1.234 121.631 120.400 -0.004 0.000 2.079 92 K HA 0.199 4.519 4.320 -0.000 0.000 0.255 92 K C 0.898 177.496 176.600 -0.003 0.000 1.114 92 K CA 0.442 56.728 56.287 -0.002 0.000 1.056 92 K CB 0.258 32.749 32.500 -0.016 0.000 1.176 92 K HN 0.106 nan 8.250 nan 0.000 0.353 93 A N 2.761 125.596 122.820 0.024 0.000 2.070 93 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 93 A C 2.397 179.991 177.584 0.017 0.000 1.159 93 A CA 1.842 53.901 52.037 0.036 0.000 0.656 93 A CB -0.648 18.394 19.000 0.070 0.000 0.800 93 A HN 0.796 nan 8.150 nan 0.000 0.453 94 E N 0.223 120.427 120.200 0.006 0.000 2.033 94 E HA -0.144 4.206 4.350 -0.000 0.000 0.189 94 E C 1.735 178.313 176.600 -0.037 0.000 0.979 94 E CA 1.470 57.866 56.400 -0.007 0.000 0.802 94 E CB -0.650 29.049 29.700 -0.002 0.000 0.763 94 E HN 0.703 nan 8.360 nan 0.000 0.449 95 E N 0.094 120.261 120.200 -0.055 0.000 2.110 95 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 95 E C 2.375 178.861 176.600 -0.190 0.000 0.988 95 E CA 1.486 57.823 56.400 -0.105 0.000 0.804 95 E CB -0.607 29.035 29.700 -0.096 0.000 0.745 95 E HN 0.573 nan 8.360 nan 0.000 0.458 96 L N 0.728 121.848 121.223 -0.171 0.000 2.131 96 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 96 L C 2.832 179.613 176.870 -0.149 0.000 1.092 96 L CA 2.375 57.083 54.840 -0.221 0.000 0.759 96 L CB -2.205 39.825 42.059 -0.048 0.000 0.903 96 L HN 0.347 nan 8.230 nan 0.000 0.435 97 L N -1.236 119.940 121.223 -0.078 0.000 1.976 97 L HA 0.159 4.499 4.340 -0.000 0.000 0.209 97 L C 3.108 179.936 176.870 -0.070 0.000 1.071 97 L CA 3.850 58.662 54.840 -0.046 0.000 0.746 97 L CB -1.856 40.190 42.059 -0.022 0.000 0.890 97 L HN 1.036 nan 8.230 nan 0.000 0.432 98 L N -0.631 120.540 121.223 -0.087 0.000 1.943 98 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 98 L C 2.741 179.544 176.870 -0.112 0.000 1.074 98 L CA 3.248 58.038 54.840 -0.082 0.000 0.759 98 L CB -1.922 40.093 42.059 -0.074 0.000 0.888 98 L HN 0.644 nan 8.230 nan 0.000 0.433 99 K N -0.760 119.512 120.400 -0.214 0.000 2.034 99 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 99 K C 2.107 178.612 176.600 -0.158 0.000 1.051 99 K CA 1.778 57.896 56.287 -0.282 0.000 0.931 99 K CB -0.657 31.412 32.500 -0.718 0.000 0.715 99 K HN 0.528 nan 8.250 nan 0.000 0.446 100 I N 1.424 121.887 120.570 -0.179 0.000 2.194 100 I HA -0.358 3.812 4.170 -0.000 0.000 0.246 100 I C 2.725 178.879 176.117 0.062 0.000 1.093 100 I CA 2.494 63.836 61.300 0.070 0.000 1.355 100 I CB -0.775 37.289 38.000 0.107 0.000 1.046 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 H N -0.613 118.458 119.070 0.001 0.000 2.389 101 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 101 H C 1.992 177.324 175.328 0.008 0.000 1.081 101 H CA 1.646 57.689 56.048 -0.008 0.000 1.345 101 H CB -0.923 28.827 29.762 -0.020 0.000 1.393 101 H HN 0.551 nan 8.280 nan 0.000 0.520 102 E N 0.195 120.407 120.200 0.020 0.000 2.058 102 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 102 E C 2.502 179.157 176.600 0.092 0.000 0.997 102 E CA 1.510 57.934 56.400 0.040 0.000 0.801 102 E CB -0.076 29.648 29.700 0.039 0.000 0.746 102 E HN 0.608 nan 8.360 nan 0.000 0.450 103 V N 1.621 121.636 119.914 0.169 0.000 2.427 103 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 103 V C 2.569 178.824 176.094 0.268 0.000 1.051 103 V CA 1.815 64.287 62.300 0.287 0.000 1.048 103 V CB -0.868 31.210 31.823 0.425 0.000 0.666 103 V HN 0.300 nan 8.190 nan 0.000 0.456 104 S N 1.927 117.667 115.700 0.066 0.000 2.343 104 S HA -0.256 4.214 4.470 -0.000 0.000 0.219 104 S C 2.161 176.754 174.600 -0.013 0.000 1.033 104 S CA 2.049 60.145 58.200 -0.173 0.000 1.014 104 S CB -1.268 61.764 63.200 -0.281 0.000 0.915 104 S HN 0.729 nan 8.310 nan 0.000 0.435 105 T N 0.055 114.604 114.554 -0.009 0.000 2.904 105 T HA 0.116 4.466 4.350 -0.000 0.000 0.267 105 T C 0.956 175.637 174.700 -0.032 0.000 1.059 105 T CA 0.516 62.609 62.100 -0.012 0.000 1.137 105 T CB -1.046 67.811 68.868 -0.019 0.000 0.879 105 T HN 0.292 nan 8.240 nan 0.000 0.467 106 V N 2.366 122.243 119.914 -0.061 0.000 3.032 106 V HA 0.244 4.364 4.120 -0.000 0.000 0.307 106 V C 0.658 176.478 176.094 -0.456 0.000 1.097 106 V CA -0.051 62.136 62.300 -0.188 0.000 1.191 106 V CB 1.027 32.762 31.823 -0.147 0.000 0.964 106 V HN 0.656 nan 8.190 nan 0.000 0.494 107 S N 4.475 119.966 115.700 -0.349 0.000 2.548 107 S HA 0.294 4.764 4.470 -0.000 0.000 0.277 107 S C 0.393 174.706 174.600 -0.478 0.000 1.315 107 S CA -0.371 57.644 58.200 -0.309 0.000 1.050 107 S CB 0.064 63.195 63.200 -0.115 0.000 0.918 107 S HN 0.882 nan 8.310 nan 0.000 0.497 108 H N 3.560 122.645 119.070 0.026 0.000 2.662 108 H HA 0.299 4.855 4.556 -0.000 0.000 0.268 108 H C 1.602 176.922 175.328 -0.013 0.000 1.152 108 H CA 0.388 56.443 56.048 0.011 0.000 1.072 108 H CB -0.071 29.696 29.762 0.010 0.000 1.660 108 H HN 0.678 nan 8.280 nan 0.000 0.584 109 A N 1.696 124.563 122.820 0.078 0.000 1.978 109 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 109 A C 1.667 179.309 177.584 0.096 0.000 1.170 109 A CA 1.802 53.885 52.037 0.078 0.000 0.636 109 A CB -0.196 18.847 19.000 0.071 0.000 0.810 109 A HN 0.388 nan 8.150 nan 0.000 0.448 110 D N -0.762 119.688 120.400 0.084 0.000 2.460 110 D HA 0.461 5.101 4.640 -0.000 0.000 0.229 110 D C 0.185 176.535 176.300 0.083 0.000 1.170 110 D CA 0.615 54.695 54.000 0.132 0.000 0.827 110 D CB -0.222 40.633 40.800 0.091 0.000 0.973 110 D HN 0.344 nan 8.370 nan 0.000 0.496 111 A N 0.120 122.900 122.820 -0.068 0.000 2.380 111 A HA 0.441 4.761 4.320 -0.000 0.000 0.315 111 A C 0.352 177.688 177.584 -0.413 0.000 1.101 111 A CA -0.676 51.292 52.037 -0.116 0.000 0.771 111 A CB 1.713 20.722 19.000 0.014 0.000 1.287 111 A HN -0.157 nan 8.150 nan 0.000 0.436 112 D N -0.132 120.138 120.400 -0.216 0.000 2.110 112 D HA 0.046 4.686 4.640 -0.000 0.000 0.202 112 D C 1.015 177.233 176.300 -0.137 0.000 0.975 112 D CA 2.203 56.107 54.000 -0.161 0.000 0.839 112 D CB -0.185 40.635 40.800 0.032 0.000 0.996 112 D HN 0.823 nan 8.370 nan 0.000 0.464 113 C N -2.088 117.172 119.300 -0.066 0.000 3.316 113 C HA 0.776 5.236 4.460 -0.000 0.000 0.360 113 C C -1.320 173.676 174.990 0.010 0.000 1.560 113 C CA -1.376 57.606 59.018 -0.059 0.000 1.229 113 C CB 0.981 28.714 27.740 -0.010 0.000 1.823 113 C HN 0.133 nan 8.230 nan 0.000 0.440 114 F N 0.672 120.449 119.950 -0.289 0.000 2.556 114 F HA 0.817 5.344 4.527 -0.000 0.000 0.314 114 F C -1.019 174.429 175.800 -0.587 0.000 1.106 114 F CA -0.759 56.984 58.000 -0.429 0.000 0.911 114 F CB 1.895 40.498 39.000 -0.661 0.000 1.190 114 F HN 0.684 nan 8.300 nan 0.000 0.448 115 V N 4.734 123.668 119.914 -1.634 0.000 2.735 115 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 115 V C -1.173 173.781 176.094 -1.900 0.000 1.061 115 V CA -0.872 60.476 62.300 -1.587 0.000 0.913 115 V CB 1.708 32.616 31.823 -1.525 0.000 1.005 115 V HN 0.997 nan 8.190 nan 0.000 0.428 116 C N 5.153 123.608 119.300 -1.409 0.000 2.516 116 C HA 0.769 5.229 4.460 -0.000 0.000 0.338 116 C C -0.710 174.013 174.990 -0.446 0.000 1.132 116 C CA -0.251 58.235 59.018 -0.887 0.000 1.310 116 C CB 0.588 27.928 27.740 -0.667 0.000 1.898 116 C HN 0.720 nan 8.230 nan 0.000 0.452 117 V N 5.849 125.561 119.914 -0.337 0.000 2.435 117 V HA 0.492 4.612 4.120 -0.000 0.000 0.290 117 V C -0.420 175.701 176.094 0.045 0.000 1.030 117 V CA -0.448 61.773 62.300 -0.131 0.000 0.881 117 V CB 1.386 33.104 31.823 -0.175 0.000 0.983 117 V HN 0.761 nan 8.190 nan 0.000 0.445 118 F N 6.220 126.151 119.950 -0.031 0.000 2.375 118 F HA 0.694 5.221 4.527 -0.000 0.000 0.361 118 F C -0.564 175.251 175.800 0.024 0.000 1.117 118 F CA -0.648 57.355 58.000 0.006 0.000 1.037 118 F CB 0.807 39.752 39.000 -0.091 0.000 1.192 118 F HN 0.340 nan 8.300 nan 0.000 0.452 119 L N 5.886 126.954 121.223 -0.258 0.000 2.322 119 L HA 0.695 5.035 4.340 -0.000 0.000 0.279 119 L C 0.009 176.635 176.870 -0.406 0.000 1.036 119 L CA -0.595 54.106 54.840 -0.232 0.000 0.807 119 L CB 1.600 43.535 42.059 -0.206 0.000 1.226 119 L HN 0.716 nan 8.230 nan 0.000 0.433 120 S N 0.026 115.572 115.700 -0.258 0.000 2.685 120 S HA 0.587 5.057 4.470 -0.000 0.000 0.282 120 S C -0.932 173.458 174.600 -0.350 0.000 1.159 120 S CA -1.010 57.056 58.200 -0.223 0.000 0.833 120 S CB 1.822 65.082 63.200 0.099 0.000 1.151 120 S HN 0.526 nan 8.310 nan 0.000 0.485 121 H N -0.664 118.318 119.070 -0.147 0.000 2.502 121 H HA 0.447 5.003 4.556 -0.000 0.000 0.338 121 H C 1.410 176.633 175.328 -0.176 0.000 1.155 121 H CA -0.044 55.761 56.048 -0.406 0.000 1.237 121 H CB 1.533 30.554 29.762 -1.235 0.000 1.534 121 H HN 0.894 nan 8.280 nan 0.000 0.523 122 G N 0.818 109.639 108.800 0.034 0.000 2.394 122 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.214 122 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.214 122 G C 1.626 176.635 174.900 0.181 0.000 1.176 122 G CA 1.101 46.253 45.100 0.087 0.000 0.786 122 G HN 0.729 nan 8.290 nan 0.000 0.533 123 E N 0.281 120.652 120.200 0.285 0.000 2.023 123 E HA 0.195 4.545 4.350 -0.000 0.000 0.196 123 E C 1.822 178.621 176.600 0.333 0.000 1.003 123 E CA 1.422 58.013 56.400 0.317 0.000 0.809 123 E CB -1.440 28.483 29.700 0.372 0.000 0.755 123 E HN 1.795 nan 8.360 nan 0.000 0.449 124 G N 1.507 110.614 108.800 0.512 0.000 2.675 124 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.196 124 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.196 124 G C -0.053 175.074 174.900 0.379 0.000 0.679 124 G CA 0.528 45.936 45.100 0.514 0.000 0.886 124 G HN 1.267 nan 8.290 nan 0.000 0.320 125 N N 0.515 119.424 118.700 0.348 0.000 2.354 125 N HA 0.523 5.263 4.740 -0.000 0.000 0.246 125 N C 1.643 177.367 175.510 0.357 0.000 1.285 125 N CA 1.427 54.665 53.050 0.312 0.000 0.925 125 N CB 0.271 38.965 38.487 0.344 0.000 1.174 125 N HN 1.191 nan 8.380 nan 0.000 0.478 126 H N -0.244 118.995 119.070 0.283 0.000 2.352 126 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 126 H C 1.898 177.421 175.328 0.325 0.000 1.097 126 H CA 2.058 58.259 56.048 0.255 0.000 1.311 126 H CB -0.572 29.291 29.762 0.168 0.000 1.377 126 H HN 0.560 nan 8.280 nan 0.000 0.504 127 I N -0.477 120.307 120.570 0.357 0.000 2.252 127 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 127 I C 2.437 178.921 176.117 0.612 0.000 1.102 127 I CA 1.235 62.791 61.300 0.427 0.000 1.385 127 I CB -0.667 37.533 38.000 0.333 0.000 1.064 127 I HN 0.630 nan 8.210 nan 0.000 0.414 128 Y N 1.372 121.950 120.300 0.463 0.000 2.145 128 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 128 Y C 2.475 178.646 175.900 0.452 0.000 1.145 128 Y CA 1.709 60.073 58.100 0.441 0.000 1.148 128 Y CB -0.543 38.089 38.460 0.286 0.000 0.981 128 Y HN 0.134 nan 8.280 nan 0.000 0.507 129 A N -0.661 122.406 122.820 0.411 0.000 1.902 129 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 129 A C 2.168 179.852 177.584 0.167 0.000 1.181 129 A CA 1.830 54.014 52.037 0.245 0.000 0.623 129 A CB -1.558 17.602 19.000 0.267 0.000 0.818 129 A HN 0.731 nan 8.150 nan 0.000 0.443 130 Y N 0.677 121.056 120.300 0.131 0.000 2.220 130 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 130 Y C 2.041 177.970 175.900 0.048 0.000 1.129 130 Y CA 1.877 60.027 58.100 0.084 0.000 1.161 130 Y CB -0.379 38.150 38.460 0.115 0.000 0.997 130 Y HN 0.411 nan 8.280 nan 0.000 0.522 131 D N 0.147 120.612 120.400 0.108 0.000 2.123 131 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 131 D C 2.235 178.340 176.300 -0.325 0.000 0.992 131 D CA 1.529 55.508 54.000 -0.036 0.000 0.833 131 D CB -0.431 40.496 40.800 0.212 0.000 0.954 131 D HN 0.459 nan 8.370 nan 0.000 0.455 132 A N 0.682 123.269 122.820 -0.388 0.000 1.884 132 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 132 A C 2.142 179.435 177.584 -0.485 0.000 1.197 132 A CA 2.287 54.044 52.037 -0.465 0.000 0.637 132 A CB -0.648 18.215 19.000 -0.230 0.000 0.827 132 A HN 0.320 nan 8.150 nan 0.000 0.450 133 K N -0.708 119.458 120.400 -0.390 0.000 2.057 133 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 133 K C 1.795 178.153 176.600 -0.404 0.000 1.049 133 K CA 1.396 57.455 56.287 -0.380 0.000 0.931 133 K CB -0.299 32.015 32.500 -0.309 0.000 0.714 133 K HN 0.426 nan 8.250 nan 0.000 0.440 134 I N 1.646 121.955 120.570 -0.434 0.000 2.353 134 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 134 I C 2.018 177.962 176.117 -0.288 0.000 1.119 134 I CA 1.474 62.568 61.300 -0.343 0.000 1.417 134 I CB -0.872 36.932 38.000 -0.327 0.000 1.078 134 I HN 0.243 nan 8.210 nan 0.000 0.421 135 E N 0.869 120.871 120.200 -0.331 0.000 2.077 135 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 135 E C 2.340 178.692 176.600 -0.413 0.000 0.989 135 E CA 1.105 57.316 56.400 -0.315 0.000 0.800 135 E CB -0.027 29.491 29.700 -0.303 0.000 0.746 135 E HN 0.430 nan 8.360 nan 0.000 0.452 136 I N 0.691 120.912 120.570 -0.582 0.000 2.202 136 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 136 I C 2.733 178.620 176.117 -0.384 0.000 1.091 136 I CA 0.895 61.848 61.300 -0.578 0.000 1.368 136 I CB -0.383 37.206 38.000 -0.686 0.000 1.058 136 I HN -0.006 nan 8.210 nan 0.000 0.410 137 Q N 0.201 119.805 119.800 -0.326 0.000 2.077 137 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 137 Q C 2.559 178.440 176.000 -0.198 0.000 0.989 137 Q CA 2.438 58.091 55.803 -0.249 0.000 0.853 137 Q CB -1.246 27.366 28.738 -0.209 0.000 0.907 137 Q HN 0.871 nan 8.270 nan 0.000 0.418 138 T N -0.845 113.608 114.554 -0.169 0.000 2.701 138 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 138 T C 1.961 176.629 174.700 -0.053 0.000 1.040 138 T CA 1.408 63.447 62.100 -0.102 0.000 1.147 138 T CB -0.545 68.280 68.868 -0.072 0.000 0.865 138 T HN 0.359 nan 8.240 nan 0.000 0.426 139 L N 1.808 123.010 121.223 -0.035 0.000 1.963 139 L HA -0.179 4.161 4.340 -0.000 0.000 0.220 139 L C 3.390 180.401 176.870 0.236 0.000 1.076 139 L CA 2.360 57.294 54.840 0.156 0.000 0.772 139 L CB -1.539 40.597 42.059 0.129 0.000 0.892 139 L HN 0.565 nan 8.230 nan 0.000 0.435 140 T N -2.853 111.622 114.554 -0.132 0.000 2.720 140 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 140 T C 1.887 176.592 174.700 0.008 0.000 1.037 140 T CA 1.206 63.118 62.100 -0.312 0.000 1.144 140 T CB -1.235 67.250 68.868 -0.637 0.000 0.864 140 T HN 0.457 nan 8.240 nan 0.000 0.444 141 G N 1.288 110.046 108.800 -0.070 0.000 2.448 141 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.219 141 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.219 141 G C 1.542 176.415 174.900 -0.045 0.000 1.127 141 G CA 0.594 45.655 45.100 -0.064 0.000 0.766 141 G HN 0.537 nan 8.290 nan 0.000 0.552 142 L N -1.019 120.155 121.223 -0.083 0.000 2.141 142 L HA 0.068 4.408 4.340 -0.000 0.000 0.209 142 L C 1.802 178.375 176.870 -0.495 0.000 1.094 142 L CA 0.763 55.386 54.840 -0.361 0.000 0.763 142 L CB -0.188 41.505 42.059 -0.610 0.000 0.908 142 L HN 0.200 nan 8.230 nan 0.000 0.437 143 F N -0.671 119.325 119.950 0.076 0.000 2.653 143 F HA 0.187 4.714 4.527 0.000 0.000 0.304 143 F C 0.939 176.836 175.800 0.162 0.000 1.092 143 F CA -0.566 57.455 58.000 0.035 0.000 1.279 143 F CB -0.037 38.947 39.000 -0.026 0.000 1.044 143 F HN -0.215 nan 8.300 nan 0.000 0.564 144 K N 0.372 120.978 120.400 0.344 0.000 2.436 144 K HA 0.116 4.436 4.320 -0.000 0.000 0.275 144 K C 1.572 178.230 176.600 0.097 0.000 0.999 144 K CA 0.374 56.839 56.287 0.296 0.000 0.980 144 K CB 0.564 33.141 32.500 0.129 0.000 0.919 144 K HN 0.264 nan 8.250 nan 0.000 0.484 145 G N 2.104 110.959 108.800 0.091 0.000 2.517 145 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.222 145 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.222 145 G C 1.337 176.152 174.900 -0.142 0.000 1.109 145 G CA 1.485 46.575 45.100 -0.018 0.000 0.746 145 G HN 0.869 nan 8.290 nan 0.000 0.576 146 D N 0.639 120.989 120.400 -0.085 0.000 2.219 146 D HA -0.007 4.632 4.640 -0.000 0.000 0.205 146 D C 2.264 178.450 176.300 -0.190 0.000 0.970 146 D CA 1.444 55.378 54.000 -0.110 0.000 0.851 146 D CB -0.226 40.549 40.800 -0.042 0.000 0.943 146 D HN 0.382 nan 8.370 nan 0.000 0.488 147 K N -1.688 118.599 120.400 -0.188 0.000 2.380 147 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 147 K C 0.074 176.533 176.600 -0.234 0.000 1.070 147 K CA 0.025 56.202 56.287 -0.185 0.000 1.040 147 K CB 0.980 33.392 32.500 -0.146 0.000 0.903 147 K HN 0.411 nan 8.250 nan 0.000 0.549 148 C N 2.026 121.163 119.300 -0.272 0.000 3.418 148 C HA 0.331 4.791 4.460 -0.000 0.000 0.238 148 C C 1.126 176.046 174.990 -0.116 0.000 1.205 148 C CA -0.634 58.287 59.018 -0.162 0.000 1.376 148 C CB -1.257 26.411 27.740 -0.121 0.000 1.826 148 C HN 0.484 nan 8.230 nan 0.000 0.513 149 H N 0.605 119.699 119.070 0.040 0.000 2.422 149 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 149 H C 2.215 177.581 175.328 0.063 0.000 1.098 149 H CA 2.244 58.321 56.048 0.047 0.000 1.315 149 H CB 0.292 30.076 29.762 0.037 0.000 1.382 149 H HN 0.583 nan 8.280 nan 0.000 0.523 150 S N 0.044 115.867 115.700 0.204 0.000 2.442 150 S HA -0.049 4.421 4.470 -0.000 0.000 0.236 150 S C 1.672 176.351 174.600 0.132 0.000 1.007 150 S CA 0.828 59.140 58.200 0.187 0.000 0.965 150 S CB 0.061 63.416 63.200 0.257 0.000 0.773 150 S HN 0.332 nan 8.310 nan 0.000 0.504 151 L N 1.200 122.466 121.223 0.071 0.000 2.693 151 L HA 0.222 4.562 4.340 -0.000 0.000 0.235 151 L C -0.151 176.713 176.870 -0.009 0.000 1.127 151 L CA -0.161 54.667 54.840 -0.021 0.000 0.914 151 L CB 0.278 42.265 42.059 -0.120 0.000 1.193 151 L HN 0.055 nan 8.230 nan 0.000 0.502 152 V N 1.507 121.444 119.914 0.038 0.000 2.509 152 V HA 0.109 4.229 4.120 -0.000 0.000 0.297 152 V C 1.431 177.569 176.094 0.073 0.000 1.014 152 V CA 1.411 63.745 62.300 0.056 0.000 1.127 152 V CB 0.088 31.962 31.823 0.086 0.000 0.925 152 V HN 0.673 nan 8.190 nan 0.000 0.480 153 G N 4.216 113.068 108.800 0.087 0.000 2.195 153 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 153 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 153 G C 0.165 175.174 174.900 0.182 0.000 0.984 153 G CA 0.167 45.353 45.100 0.145 0.000 0.633 153 G HN 0.624 nan 8.290 nan 0.000 0.525 154 K N 1.117 121.543 120.400 0.043 0.000 2.123 154 K HA 0.540 4.860 4.320 -0.000 0.000 0.259 154 K C -2.821 173.623 176.600 -0.260 0.000 0.960 154 K CA -2.147 54.091 56.287 -0.082 0.000 0.872 154 K CB 1.865 34.302 32.500 -0.104 0.000 1.079 154 K HN -0.020 nan 8.250 nan 0.000 0.440 155 P HA 0.077 nan 4.420 nan 0.000 0.271 155 P C -1.319 175.757 177.300 -0.374 0.000 1.216 155 P CA -0.292 62.488 63.100 -0.533 0.000 0.771 155 P CB 0.432 31.740 31.700 -0.653 0.000 0.864 156 K N 3.247 123.405 120.400 -0.404 0.000 2.507 156 K HA 0.493 4.813 4.320 -0.000 0.000 0.253 156 K C -0.606 175.816 176.600 -0.298 0.000 0.969 156 K CA -0.111 55.918 56.287 -0.431 0.000 0.908 156 K CB 0.908 33.007 32.500 -0.667 0.000 1.127 156 K HN 0.353 nan 8.250 nan 0.000 0.437 157 I N 3.959 124.257 120.570 -0.453 0.000 2.330 157 I HA 0.344 4.513 4.170 -0.000 0.000 0.289 157 I C -0.895 174.911 176.117 -0.518 0.000 1.001 157 I CA -0.658 60.453 61.300 -0.315 0.000 1.193 157 I CB 0.523 38.312 38.000 -0.352 0.000 1.345 157 I HN 0.382 nan 8.210 nan 0.000 0.461 158 F N 6.979 126.864 119.950 -0.108 0.000 2.411 158 F HA 0.512 5.039 4.527 -0.000 0.000 0.352 158 F C 0.065 175.795 175.800 -0.116 0.000 1.123 158 F CA -0.560 57.362 58.000 -0.130 0.000 1.044 158 F CB 1.112 40.073 39.000 -0.066 0.000 1.135 158 F HN 0.211 nan 8.300 nan 0.000 0.461 159 I N 5.256 125.848 120.570 0.036 0.000 2.312 159 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 159 I C -0.553 175.635 176.117 0.117 0.000 1.008 159 I CA -0.121 61.236 61.300 0.096 0.000 1.226 159 I CB 0.903 38.988 38.000 0.142 0.000 1.371 159 I HN 0.434 nan 8.210 nan 0.000 0.468 160 I N 6.157 126.768 120.570 0.068 0.000 2.382 160 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 160 I C -0.034 176.158 176.117 0.125 0.000 1.007 160 I CA -0.426 60.932 61.300 0.098 0.000 1.142 160 I CB 1.456 39.433 38.000 -0.038 0.000 1.289 160 I HN 0.550 nan 8.210 nan 0.000 0.453 161 Q N 5.841 125.772 119.800 0.217 0.000 2.389 161 Q HA 0.501 4.841 4.340 -0.000 0.000 0.244 161 Q C -0.169 175.944 176.000 0.187 0.000 1.056 161 Q CA -0.544 55.353 55.803 0.156 0.000 0.908 161 Q CB 0.948 29.774 28.738 0.147 0.000 1.273 161 Q HN 0.790 nan 8.270 nan 0.000 0.471 162 A N 2.927 125.813 122.820 0.110 0.000 2.407 162 A HA 0.415 4.735 4.320 -0.000 0.000 0.248 162 A C 0.061 177.712 177.584 0.110 0.000 1.082 162 A CA -0.384 51.712 52.037 0.098 0.000 0.785 162 A CB 0.036 19.062 19.000 0.043 0.000 1.020 162 A HN 0.957 nan 8.150 nan 0.000 0.489 198 Y N -1.700 118.521 120.300 -0.132 0.000 4.936 198 Y HA -0.364 4.186 4.550 -0.000 0.000 0.266 198 Y C 1.504 177.334 175.900 -0.116 0.000 0.909 198 Y CA 2.439 60.407 58.100 -0.220 0.000 1.828 198 Y CB -2.504 35.717 38.460 -0.399 0.000 1.283 198 Y HN 1.065 nan 8.280 nan 0.000 0.511 199 T N -1.137 113.357 114.554 -0.100 0.000 3.040 199 T HA 0.573 4.923 4.350 -0.000 0.000 0.250 199 T C 2.740 177.376 174.700 -0.105 0.000 1.058 199 T CA 2.201 64.247 62.100 -0.091 0.000 0.988 199 T CB -0.567 68.249 68.868 -0.088 0.000 0.993 199 T HN 2.247 nan 8.240 nan 0.000 0.519 200 L N 0.948 122.100 121.223 -0.119 0.000 2.013 200 L HA 0.140 4.480 4.340 -0.000 0.000 0.212 200 L C -0.667 176.080 176.870 -0.206 0.000 1.073 200 L CA 1.502 56.232 54.840 -0.184 0.000 0.753 200 L CB -2.543 39.388 42.059 -0.214 0.000 0.890 200 L HN 0.276 nan 8.230 nan 0.000 0.432 201 P HA 0.177 nan 4.420 nan 0.000 0.113 201 P C -0.361 176.841 177.300 -0.164 0.000 0.708 201 P CA 1.385 64.422 63.100 -0.106 0.000 1.193 201 P CB -0.991 30.712 31.700 0.004 0.000 1.567 202 A N 2.173 124.798 122.820 -0.325 0.000 2.429 202 A HA 0.771 5.091 4.320 -0.000 0.000 0.289 202 A C 0.012 177.278 177.584 -0.530 0.000 1.043 202 A CA 0.042 51.898 52.037 -0.300 0.000 0.722 202 A CB 1.613 20.475 19.000 -0.230 0.000 1.243 202 A HN 0.495 nan 8.150 nan 0.000 0.415 203 G N -0.257 108.396 108.800 -0.244 0.000 2.350 203 G HA2 0.656 4.616 3.960 -0.000 0.000 0.304 203 G HA3 0.656 4.616 3.960 -0.000 0.000 0.304 203 G C -0.814 174.291 174.900 0.341 0.000 1.421 203 G CA 0.169 45.304 45.100 0.059 0.000 0.934 203 G HN 2.096 nan 8.290 nan 0.000 0.632 204 A N 0.233 123.296 122.820 0.406 0.000 2.318 204 A HA 0.784 5.103 4.320 -0.000 0.000 0.324 204 A C 0.489 178.233 177.584 0.267 0.000 1.170 204 A CA 0.535 52.737 52.037 0.274 0.000 0.810 204 A CB 0.696 19.805 19.000 0.182 0.000 1.198 204 A HN 1.526 nan 8.150 nan 0.000 0.484 205 D N -0.409 120.134 120.400 0.238 0.000 3.068 205 D HA -0.153 4.487 4.640 -0.000 0.000 0.218 205 D C -0.629 175.684 176.300 0.021 0.000 1.145 205 D CA 1.242 55.333 54.000 0.152 0.000 0.896 205 D CB -1.676 39.184 40.800 0.100 0.000 1.105 205 D HN 0.466 nan 8.370 nan 0.000 0.423 206 F N 0.223 120.236 119.950 0.105 0.000 2.385 206 F HA 0.498 5.025 4.527 -0.000 0.000 0.336 206 F C 0.516 176.391 175.800 0.126 0.000 1.100 206 F CA -0.823 57.253 58.000 0.126 0.000 1.116 206 F CB 1.219 40.294 39.000 0.126 0.000 1.166 206 F HN -0.117 nan 8.300 nan 0.000 0.511 207 L N 5.709 127.122 121.223 0.316 0.000 2.372 207 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 207 L C -1.410 175.619 176.870 0.264 0.000 0.988 207 L CA -0.730 54.265 54.840 0.258 0.000 0.833 207 L CB 1.169 43.334 42.059 0.177 0.000 1.236 207 L HN 0.387 nan 8.230 nan 0.000 0.410 208 M N 5.049 124.770 119.600 0.201 0.000 2.101 208 M HA 0.420 4.900 4.480 -0.000 0.000 0.340 208 M C -1.045 175.180 176.300 -0.125 0.000 1.057 208 M CA -0.182 55.111 55.300 -0.012 0.000 0.984 208 M CB 0.906 33.445 32.600 -0.102 0.000 1.560 208 M HN 0.548 nan 8.290 nan 0.000 0.435 209 C N 4.374 123.565 119.300 -0.182 0.000 2.345 209 C HA 0.702 5.162 4.460 -0.000 0.000 0.323 209 C C -0.612 174.242 174.990 -0.226 0.000 1.276 209 C CA -0.938 58.063 59.018 -0.028 0.000 1.543 209 C CB -0.080 27.775 27.740 0.192 0.000 2.211 209 C HN 0.718 nan 8.230 nan 0.000 0.493 210 Y N 1.136 121.485 120.300 0.081 0.000 2.364 210 Y HA 0.320 4.870 4.550 -0.000 0.000 0.340 210 Y C 1.623 177.236 175.900 -0.478 0.000 0.975 210 Y CA -0.545 57.481 58.100 -0.123 0.000 1.089 210 Y CB 1.484 39.887 38.460 -0.096 0.000 1.192 210 Y HN 0.797 nan 8.280 nan 0.000 0.454 211 S N 1.008 116.310 115.700 -0.664 0.000 2.420 211 S HA -0.099 4.371 4.470 -0.000 0.000 0.237 211 S C 0.474 174.775 174.600 -0.499 0.000 1.023 211 S CA 1.161 58.667 58.200 -1.158 0.000 0.991 211 S CB -0.247 62.648 63.200 -0.509 0.000 0.792 211 S HN 0.541 nan 8.310 nan 0.000 0.488 212 V N -0.214 119.568 119.914 -0.220 0.000 2.882 212 V HA 0.687 4.807 4.120 -0.000 0.000 0.295 212 V C -0.323 175.711 176.094 -0.100 0.000 1.273 212 V CA -0.621 61.601 62.300 -0.130 0.000 0.949 212 V CB 1.282 33.041 31.823 -0.107 0.000 1.071 212 V HN 0.604 nan 8.190 nan 0.000 0.432 213 A N 4.854 127.603 122.820 -0.119 0.000 2.310 213 A HA 0.640 4.960 4.320 -0.000 0.000 0.260 213 A C 0.201 177.758 177.584 -0.045 0.000 1.112 213 A CA -0.308 51.638 52.037 -0.150 0.000 0.804 213 A CB 0.112 18.954 19.000 -0.265 0.000 1.081 213 A HN 0.904 nan 8.150 nan 0.000 0.499 214 E N 0.232 120.400 120.200 -0.053 0.000 2.415 214 E HA 0.304 4.653 4.350 -0.000 0.000 0.260 214 E C 0.943 177.622 176.600 0.132 0.000 1.016 214 E CA 1.317 57.715 56.400 -0.003 0.000 0.924 214 E CB 0.035 29.707 29.700 -0.046 0.000 0.961 214 E HN 1.415 nan 8.360 nan 0.000 0.459 215 G N 3.259 112.115 108.800 0.094 0.000 2.246 215 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.273 215 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.273 215 G C -0.373 174.568 174.900 0.069 0.000 1.055 215 G CA 0.193 45.336 45.100 0.070 0.000 0.851 215 G HN 0.479 nan 8.290 nan 0.000 0.500 216 Y N -1.542 118.764 120.300 0.011 0.000 2.528 216 Y HA 0.582 5.132 4.550 -0.000 0.000 0.335 216 Y C 0.769 176.717 175.900 0.080 0.000 1.093 216 Y CA -1.379 56.752 58.100 0.051 0.000 1.134 216 Y CB 1.034 39.517 38.460 0.037 0.000 1.253 216 Y HN 0.277 nan 8.280 nan 0.000 0.478 217 Y N 1.121 121.487 120.300 0.110 0.000 2.757 217 Y HA 0.102 4.652 4.550 -0.000 0.000 0.344 217 Y C 0.036 175.980 175.900 0.072 0.000 1.263 217 Y CA 0.659 58.804 58.100 0.075 0.000 1.493 217 Y CB 0.536 39.041 38.460 0.074 0.000 1.342 217 Y HN 0.448 nan 8.280 nan 0.000 0.627 218 S N 4.484 119.775 115.700 -0.682 0.000 2.502 218 S HA 0.263 4.733 4.470 -0.000 0.000 0.304 218 S C -1.454 172.501 174.600 -1.076 0.000 1.097 218 S CA -1.037 56.784 58.200 -0.630 0.000 1.045 218 S CB -0.072 63.000 63.200 -0.213 0.000 1.019 218 S HN 0.824 nan 8.310 nan 0.000 0.481 219 H N 1.855 120.395 119.070 -0.883 0.000 3.152 219 H HA 0.055 4.611 4.556 -0.000 0.000 0.328 219 H C 0.501 175.444 175.328 -0.642 0.000 1.032 219 H CA 0.289 55.764 56.048 -0.956 0.000 1.337 219 H CB 0.064 29.220 29.762 -1.010 0.000 1.256 219 H HN 0.555 nan 8.280 nan 0.000 0.599 220 R N 0.769 121.032 120.500 -0.394 0.000 2.774 220 R HA 0.066 4.406 4.340 -0.000 0.000 0.269 220 R C -0.012 176.096 176.300 -0.319 0.000 1.068 220 R CA -0.421 55.538 56.100 -0.235 0.000 1.180 220 R CB 0.442 30.677 30.300 -0.108 0.000 1.077 220 R HN 0.815 nan 8.270 nan 0.000 0.513 221 E N 0.386 120.469 120.200 -0.194 0.000 2.331 221 E HA 0.101 4.451 4.350 -0.000 0.000 0.272 221 E C -0.721 175.832 176.600 -0.079 0.000 1.036 221 E CA -0.099 56.203 56.400 -0.163 0.000 0.864 221 E CB 1.132 30.785 29.700 -0.078 0.000 1.035 221 E HN 0.594 nan 8.360 nan 0.000 0.408 222 T N -0.020 114.503 114.554 -0.051 0.000 2.883 222 T HA 0.273 4.623 4.350 -0.000 0.000 0.284 222 T C 1.012 175.723 174.700 0.018 0.000 1.041 222 T CA -0.218 61.887 62.100 0.009 0.000 1.007 222 T CB 0.781 69.682 68.868 0.055 0.000 1.220 222 T HN 0.402 nan 8.240 nan 0.000 0.552 223 V N 0.242 120.176 119.914 0.032 0.000 2.759 223 V HA 0.098 4.218 4.120 -0.000 0.000 0.256 223 V C 1.716 177.826 176.094 0.027 0.000 1.080 223 V CA 1.900 64.216 62.300 0.027 0.000 1.101 223 V CB -1.277 30.563 31.823 0.029 0.000 0.698 223 V HN 0.792 nan 8.190 nan 0.000 0.477 224 N N 0.656 119.380 118.700 0.040 0.000 2.336 224 N HA 0.406 5.146 4.740 -0.000 0.000 0.189 224 N C 0.675 176.208 175.510 0.040 0.000 1.113 224 N CA 1.041 54.116 53.050 0.042 0.000 0.858 224 N CB 0.894 39.416 38.487 0.058 0.000 0.970 224 N HN 0.940 nan 8.380 nan 0.000 0.471 225 G N -1.047 107.770 108.800 0.029 0.000 2.306 225 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.262 225 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.262 225 G C -1.235 173.661 174.900 -0.006 0.000 1.263 225 G CA -0.256 44.850 45.100 0.010 0.000 1.088 225 G HN 0.466 nan 8.290 nan 0.000 0.489 226 S N -0.847 114.842 115.700 -0.018 0.000 2.482 226 S HA 0.552 5.022 4.470 -0.000 0.000 0.303 226 S C 0.846 175.571 174.600 0.207 0.000 1.091 226 S CA 0.203 58.321 58.200 -0.137 0.000 1.057 226 S CB 1.499 64.466 63.200 -0.388 0.000 1.031 226 S HN 0.987 nan 8.310 nan 0.000 0.485 227 W N 1.604 123.032 121.300 0.214 0.000 2.275 227 W HA -0.218 4.442 4.660 0.000 0.000 0.321 227 W C 1.999 178.729 176.519 0.350 0.000 1.269 227 W CA 1.548 59.123 57.345 0.383 0.000 1.274 227 W CB -1.475 28.283 29.460 0.496 0.000 1.141 227 W HN 0.994 nan 8.180 nan 0.000 0.493 228 Y N 0.310 120.994 120.300 0.641 0.000 2.109 228 Y HA -0.202 4.348 4.550 -0.000 0.000 0.285 228 Y C 2.421 178.457 175.900 0.226 0.000 1.131 228 Y CA 1.932 60.250 58.100 0.364 0.000 1.121 228 Y CB -0.860 37.833 38.460 0.388 0.000 0.987 228 Y HN -0.283 nan 8.280 nan 0.000 0.495 229 I N 0.686 121.409 120.570 0.255 0.000 2.361 229 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 229 I C 2.211 178.329 176.117 0.002 0.000 1.133 229 I CA 1.264 62.601 61.300 0.061 0.000 1.413 229 I CB -1.423 36.641 38.000 0.106 0.000 1.073 229 I HN 0.416 nan 8.210 nan 0.000 0.424 230 Q N 0.707 120.548 119.800 0.069 0.000 1.975 230 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 230 Q C 1.931 177.926 176.000 -0.008 0.000 0.990 230 Q CA 1.613 57.444 55.803 0.047 0.000 0.845 230 Q CB -0.570 28.235 28.738 0.112 0.000 0.913 230 Q HN 0.483 nan 8.270 nan 0.000 0.420 231 D N 0.751 121.152 120.400 0.002 0.000 2.123 231 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 231 D C 2.080 178.308 176.300 -0.120 0.000 0.992 231 D CA 0.650 54.621 54.000 -0.047 0.000 0.833 231 D CB -0.256 40.531 40.800 -0.022 0.000 0.954 231 D HN 0.090 nan 8.370 nan 0.000 0.455 232 L N 0.726 121.815 121.223 -0.223 0.000 1.989 232 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 232 L C 2.314 179.079 176.870 -0.176 0.000 1.071 232 L CA 1.692 56.371 54.840 -0.268 0.000 0.749 232 L CB -0.877 40.943 42.059 -0.399 0.000 0.890 232 L HN 0.051 nan 8.230 nan 0.000 0.431 233 C N -0.139 119.076 119.300 -0.141 0.000 2.425 233 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 233 C C 2.672 177.592 174.990 -0.117 0.000 1.280 233 C CA 1.076 60.014 59.018 -0.134 0.000 1.744 233 C CB -0.912 26.775 27.740 -0.089 0.000 1.989 233 C HN 0.709 nan 8.230 nan 0.000 0.491 234 E N 0.356 120.504 120.200 -0.087 0.000 2.005 234 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 234 E C 2.214 178.768 176.600 -0.077 0.000 1.010 234 E CA 1.451 57.806 56.400 -0.074 0.000 0.825 234 E CB -0.175 29.496 29.700 -0.048 0.000 0.769 234 E HN 0.374 nan 8.360 nan 0.000 0.456 235 M N 0.442 120.023 119.600 -0.033 0.000 2.116 235 M HA -0.239 4.241 4.480 -0.000 0.000 0.255 235 M C 2.486 178.789 176.300 0.004 0.000 1.075 235 M CA 1.432 56.767 55.300 0.058 0.000 1.087 235 M CB -1.184 31.440 32.600 0.040 0.000 1.340 235 M HN 0.270 nan 8.290 nan 0.000 0.402 236 L N -0.780 120.393 121.223 -0.083 0.000 2.046 236 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 236 L C 2.753 179.552 176.870 -0.118 0.000 1.077 236 L CA 1.385 56.156 54.840 -0.115 0.000 0.747 236 L CB -1.351 40.550 42.059 -0.264 0.000 0.896 236 L HN 0.398 nan 8.230 nan 0.000 0.432 237 G N -0.070 108.647 108.800 -0.139 0.000 2.459 237 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 237 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 237 G C 1.698 176.492 174.900 -0.176 0.000 1.183 237 G CA 1.025 46.042 45.100 -0.138 0.000 0.776 237 G HN 0.274 nan 8.290 nan 0.000 0.552 238 K N -0.953 119.281 120.400 -0.277 0.000 2.044 238 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 238 K C 1.651 177.904 176.600 -0.579 0.000 1.049 238 K CA 0.943 56.907 56.287 -0.539 0.000 0.945 238 K CB -0.081 31.886 32.500 -0.889 0.000 0.724 238 K HN 0.440 nan 8.250 nan 0.000 0.440 239 Y N -1.029 119.256 120.300 -0.024 0.000 2.500 239 Y HA 0.314 4.863 4.550 -0.000 0.000 0.246 239 Y C 1.758 177.669 175.900 0.018 0.000 1.146 239 Y CA -0.174 57.923 58.100 -0.005 0.000 1.230 239 Y CB 0.119 38.563 38.460 -0.026 0.000 1.214 239 Y HN 0.121 nan 8.280 nan 0.000 0.526 240 G N 0.958 109.823 108.800 0.109 0.000 2.574 240 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.220 240 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.220 240 G C 1.829 176.841 174.900 0.186 0.000 1.173 240 G CA 1.937 47.116 45.100 0.130 0.000 0.772 240 G HN 0.467 nan 8.290 nan 0.000 0.585 241 S N 0.018 115.806 115.700 0.146 0.000 2.446 241 S HA 0.047 4.517 4.470 -0.000 0.000 0.225 241 S C 2.419 177.140 174.600 0.200 0.000 1.016 241 S CA 1.314 59.618 58.200 0.172 0.000 0.943 241 S CB -0.014 63.287 63.200 0.169 0.000 0.786 241 S HN 0.374 nan 8.310 nan 0.000 0.508 242 S N 2.502 118.330 115.700 0.213 0.000 2.317 242 S HA 0.250 4.720 4.470 -0.000 0.000 0.212 242 S C 0.836 175.581 174.600 0.242 0.000 1.030 242 S CA 0.292 58.650 58.200 0.263 0.000 0.970 242 S CB -0.643 62.716 63.200 0.266 0.000 0.928 242 S HN 0.392 nan 8.310 nan 0.000 0.451 243 L N 2.144 123.453 121.223 0.144 0.000 2.418 243 L HA 0.314 4.654 4.340 -0.000 0.000 0.265 243 L C 0.734 177.443 176.870 -0.269 0.000 1.143 243 L CA -0.561 54.284 54.840 0.008 0.000 0.809 243 L CB 0.250 42.276 42.059 -0.055 0.000 1.124 243 L HN 0.235 nan 8.230 nan 0.000 0.456 244 E N 1.013 120.924 120.200 -0.481 0.000 2.414 244 E HA -0.115 4.235 4.350 -0.000 0.000 0.263 244 E C 0.461 176.877 176.600 -0.307 0.000 1.000 244 E CA 0.159 56.136 56.400 -0.706 0.000 0.914 244 E CB 0.646 30.083 29.700 -0.438 0.000 0.948 244 E HN 0.440 nan 8.360 nan 0.000 0.444 245 F N 3.431 123.133 119.950 -0.414 0.000 2.161 245 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 245 F C 2.424 178.048 175.800 -0.293 0.000 1.089 245 F CA 2.315 60.155 58.000 -0.268 0.000 1.282 245 F CB -0.333 38.543 39.000 -0.207 0.000 1.010 245 F HN 0.600 nan 8.300 nan 0.000 0.485 246 T N -3.066 111.310 114.554 -0.297 0.000 2.951 246 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 246 T C 1.772 176.227 174.700 -0.407 0.000 1.073 246 T CA 1.304 63.084 62.100 -0.533 0.000 1.134 246 T CB -0.498 68.225 68.868 -0.242 0.000 0.884 246 T HN 0.413 nan 8.240 nan 0.000 0.479 247 E N 0.658 120.705 120.200 -0.254 0.000 2.072 247 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 247 E C 2.110 178.557 176.600 -0.255 0.000 0.985 247 E CA 0.940 57.227 56.400 -0.188 0.000 0.801 247 E CB -0.245 29.365 29.700 -0.151 0.000 0.750 247 E HN 0.447 nan 8.360 nan 0.000 0.452 248 L N 0.882 121.905 121.223 -0.334 0.000 2.046 248 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 248 L C 2.240 178.861 176.870 -0.415 0.000 1.077 248 L CA 1.005 55.637 54.840 -0.347 0.000 0.747 248 L CB -0.070 41.794 42.059 -0.325 0.000 0.896 248 L HN 0.153 nan 8.230 nan 0.000 0.432 249 L N -0.890 119.951 121.223 -0.637 0.000 2.079 249 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 249 L C 2.444 179.196 176.870 -0.197 0.000 1.081 249 L CA 1.728 56.241 54.840 -0.546 0.000 0.752 249 L CB -0.931 40.559 42.059 -0.947 0.000 0.896 249 L HN 0.266 nan 8.230 nan 0.000 0.433 250 T N -0.040 114.439 114.554 -0.125 0.000 2.833 250 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 250 T C 1.846 176.537 174.700 -0.016 0.000 1.054 250 T CA 0.914 63.052 62.100 0.063 0.000 1.135 250 T CB -0.083 68.830 68.868 0.075 0.000 0.869 250 T HN 0.028 nan 8.240 nan 0.000 0.466 251 L N 0.874 122.039 121.223 -0.097 0.000 2.056 251 L HA 0.001 4.340 4.340 -0.000 0.000 0.207 251 L C 2.615 179.450 176.870 -0.058 0.000 1.078 251 L CA 1.148 55.932 54.840 -0.093 0.000 0.749 251 L CB -1.304 40.666 42.059 -0.148 0.000 0.901 251 L HN 0.154 nan 8.230 nan 0.000 0.433 252 V N -0.046 119.822 119.914 -0.078 0.000 2.407 252 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 252 V C 2.339 178.453 176.094 0.034 0.000 1.055 252 V CA 1.404 63.670 62.300 -0.056 0.000 1.049 252 V CB -0.695 31.042 31.823 -0.143 0.000 0.662 252 V HN 0.449 nan 8.190 nan 0.000 0.455 253 N N 0.314 119.055 118.700 0.069 0.000 2.036 253 N HA -0.204 4.536 4.740 -0.000 0.000 0.195 253 N C 1.991 177.534 175.510 0.054 0.000 1.037 253 N CA 1.802 54.910 53.050 0.097 0.000 0.855 253 N CB -0.413 38.140 38.487 0.110 0.000 1.033 253 N HN 0.426 nan 8.380 nan 0.000 0.423 254 R N 0.870 121.385 120.500 0.025 0.000 2.075 254 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 254 R C 1.953 178.254 176.300 0.001 0.000 1.126 254 R CA 1.038 57.143 56.100 0.008 0.000 0.963 254 R CB 0.085 30.381 30.300 -0.007 0.000 0.858 254 R HN 0.080 nan 8.270 nan 0.000 0.435 255 K N 0.068 120.465 120.400 -0.005 0.000 2.002 255 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 255 K C 2.009 178.593 176.600 -0.027 0.000 1.048 255 K CA 1.651 57.924 56.287 -0.023 0.000 0.930 255 K CB -0.298 32.187 32.500 -0.024 0.000 0.714 255 K HN 0.083 nan 8.250 nan 0.000 0.438 256 V N 1.596 121.528 119.914 0.031 0.000 2.295 256 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 256 V C 2.454 178.597 176.094 0.082 0.000 1.049 256 V CA 2.215 64.570 62.300 0.090 0.000 1.024 256 V CB -0.697 31.255 31.823 0.215 0.000 0.648 256 V HN 0.472 nan 8.190 nan 0.000 0.447 257 S N -0.648 115.098 115.700 0.076 0.000 2.469 257 S HA -0.219 4.251 4.470 -0.000 0.000 0.238 257 S C 1.711 176.338 174.600 0.044 0.000 0.998 257 S CA 1.480 59.728 58.200 0.080 0.000 0.957 257 S CB -0.298 62.935 63.200 0.055 0.000 0.764 257 S HN 0.725 nan 8.310 nan 0.000 0.514 258 Q N -0.138 119.656 119.800 -0.010 0.000 2.247 258 Q HA 0.278 4.618 4.340 -0.000 0.000 0.211 258 Q C 0.029 175.955 176.000 -0.124 0.000 0.861 258 Q CA -0.429 55.348 55.803 -0.043 0.000 0.949 258 Q CB 0.439 29.154 28.738 -0.038 0.000 1.115 258 Q HN 0.346 nan 8.270 nan 0.000 0.507 259 R N 1.458 121.821 120.500 -0.229 0.000 2.697 259 R HA -0.026 4.314 4.340 -0.000 0.000 0.265 259 R C 1.096 177.162 176.300 -0.390 0.000 1.009 259 R CA 0.696 56.468 56.100 -0.546 0.000 1.099 259 R CB 0.464 30.062 30.300 -1.170 0.000 0.965 259 R HN 0.344 nan 8.270 nan 0.000 0.428 260 R N 2.037 122.319 120.500 -0.363 0.000 2.580 260 R HA 0.172 4.512 4.340 -0.000 0.000 0.169 260 R C 1.401 177.780 176.300 0.132 0.000 1.399 260 R CA 0.546 56.610 56.100 -0.061 0.000 1.206 260 R CB -1.569 28.702 30.300 -0.047 0.000 1.215 260 R HN 0.339 nan 8.270 nan 0.000 0.486 272 K N 1.955 122.264 120.400 -0.151 0.000 2.276 272 K HA 0.421 4.741 4.320 -0.000 0.000 0.283 272 K C -0.378 176.239 176.600 0.028 0.000 1.044 272 K CA -0.139 56.071 56.287 -0.130 0.000 0.944 272 K CB 1.556 33.852 32.500 -0.341 0.000 1.012 272 K HN 0.137 nan 8.250 nan 0.000 0.472 273 K N 1.897 122.392 120.400 0.159 0.000 2.154 273 K HA 0.051 4.371 4.320 -0.000 0.000 0.264 273 K C -0.063 176.793 176.600 0.427 0.000 1.008 273 K CA -0.472 55.977 56.287 0.270 0.000 0.937 273 K CB 0.762 33.402 32.500 0.233 0.000 1.002 273 K HN 0.506 nan 8.250 nan 0.000 0.469 274 Q N 1.759 121.816 119.800 0.429 0.000 2.325 274 Q HA 0.301 4.641 4.340 -0.000 0.000 0.262 274 Q C -1.419 174.685 176.000 0.173 0.000 0.968 274 Q CA -0.747 55.264 55.803 0.346 0.000 0.877 274 Q CB 1.228 30.135 28.738 0.283 0.000 1.253 274 Q HN 0.385 nan 8.270 nan 0.000 0.448 275 V N 6.431 126.358 119.914 0.022 0.000 2.313 275 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 275 V C -2.195 173.816 176.094 -0.137 0.000 1.017 275 V CA -1.811 60.402 62.300 -0.144 0.000 0.823 275 V CB 0.729 32.306 31.823 -0.409 0.000 1.010 275 V HN 0.821 nan 8.190 nan 0.000 0.443 276 P HA 0.382 nan 4.420 nan 0.000 0.275 276 P C -0.470 176.851 177.300 0.035 0.000 1.270 276 P CA -0.373 62.741 63.100 0.023 0.000 0.791 276 P CB 0.711 32.552 31.700 0.235 0.000 1.089 277 C N 0.363 119.740 119.300 0.128 0.000 3.239 277 C HA 0.784 5.244 4.460 -0.000 0.000 0.329 277 C C -1.798 173.380 174.990 0.314 0.000 1.252 277 C CA -0.459 58.629 59.018 0.118 0.000 1.323 277 C CB -0.203 27.566 27.740 0.048 0.000 1.663 277 C HN 0.577 nan 8.230 nan 0.000 0.487 278 F N 2.399 122.434 119.950 0.141 0.000 2.588 278 F HA 0.873 5.400 4.527 -0.000 0.000 0.310 278 F C -0.414 175.468 175.800 0.136 0.000 1.082 278 F CA -0.753 57.328 58.000 0.136 0.000 0.929 278 F CB 1.198 40.248 39.000 0.084 0.000 1.254 278 F HN 0.800 nan 8.300 nan 0.000 0.455 279 A N 2.211 125.201 122.820 0.283 0.000 2.273 279 A HA 0.630 4.950 4.320 -0.000 0.000 0.315 279 A C -0.670 177.073 177.584 0.266 0.000 1.256 279 A CA -0.630 51.521 52.037 0.189 0.000 0.851 279 A CB 0.815 19.935 19.000 0.201 0.000 1.172 279 A HN 0.867 nan 8.150 nan 0.000 0.508 280 S N 2.385 118.238 115.700 0.255 0.000 2.457 280 S HA 0.522 4.992 4.470 -0.000 0.000 0.289 280 S C 0.326 175.044 174.600 0.197 0.000 1.163 280 S CA -0.418 57.945 58.200 0.271 0.000 1.078 280 S CB 0.184 63.573 63.200 0.314 0.000 0.987 280 S HN 0.615 nan 8.310 nan 0.000 0.482 281 M N 5.277 125.006 119.600 0.215 0.000 2.673 281 M HA 0.354 4.834 4.480 -0.000 0.000 0.334 281 M C -0.703 175.727 176.300 0.216 0.000 1.211 281 M CA -0.024 55.394 55.300 0.196 0.000 0.962 281 M CB 0.226 32.951 32.600 0.208 0.000 1.343 281 M HN 0.422 nan 8.290 nan 0.000 0.511 282 L N -0.164 121.196 121.223 0.228 0.000 2.417 282 L HA 0.280 4.620 4.340 -0.000 0.000 0.268 282 L C 1.429 178.432 176.870 0.222 0.000 1.158 282 L CA -0.094 54.921 54.840 0.291 0.000 0.819 282 L CB 1.057 43.308 42.059 0.320 0.000 1.112 282 L HN 0.350 nan 8.230 nan 0.000 0.458 283 T N -2.344 112.332 114.554 0.203 0.000 3.001 283 T HA 0.246 4.596 4.350 -0.000 0.000 0.251 283 T C 0.576 175.194 174.700 -0.138 0.000 1.040 283 T CA -0.095 62.018 62.100 0.021 0.000 0.985 283 T CB 0.430 69.302 68.868 0.007 0.000 1.011 283 T HN 0.477 nan 8.240 nan 0.000 0.509 284 K N 0.232 120.442 120.400 -0.317 0.000 2.197 284 K HA 0.600 4.920 4.320 -0.000 0.000 0.247 284 K C -0.953 175.598 176.600 -0.081 0.000 1.077 284 K CA -1.064 55.000 56.287 -0.372 0.000 0.882 284 K CB 1.591 33.599 32.500 -0.821 0.000 1.396 284 K HN -0.085 nan 8.250 nan 0.000 0.482 285 K N 1.050 121.436 120.400 -0.023 0.000 2.118 285 K HA 0.348 4.668 4.320 -0.000 0.000 0.264 285 K C -0.824 175.862 176.600 0.142 0.000 1.000 285 K CA -0.462 55.871 56.287 0.076 0.000 0.929 285 K CB 0.701 33.262 32.500 0.102 0.000 1.021 285 K HN 0.278 nan 8.250 nan 0.000 0.463 286 L N 3.477 124.694 121.223 -0.009 0.000 2.342 286 L HA 0.339 4.679 4.340 -0.000 0.000 0.276 286 L C -1.311 175.238 176.870 -0.535 0.000 0.997 286 L CA -0.540 54.177 54.840 -0.204 0.000 0.838 286 L CB 0.870 42.781 42.059 -0.246 0.000 1.224 286 L HN 0.743 nan 8.230 nan 0.000 0.416 287 H N 3.609 122.345 119.070 -0.556 0.000 2.600 287 H HA 0.380 4.936 4.556 -0.000 0.000 0.357 287 H C -0.961 173.865 175.328 -0.836 0.000 1.106 287 H CA -0.190 55.405 56.048 -0.755 0.000 1.193 287 H CB 1.908 31.103 29.762 -0.946 0.000 1.594 287 H HN 0.369 nan 8.280 nan 0.000 0.526 288 F N 3.169 122.973 119.950 -0.242 0.000 2.701 288 F HA 0.248 4.775 4.527 -0.000 0.000 0.315 288 F C -0.574 175.174 175.800 -0.085 0.000 1.277 288 F CA -0.834 57.086 58.000 -0.134 0.000 1.180 288 F CB -0.679 38.281 39.000 -0.065 0.000 1.273 288 F HN 0.354 nan 8.300 nan 0.000 0.532 289 F N 1.289 121.355 119.950 0.194 0.000 2.595 289 F HA 0.230 4.757 4.527 -0.000 0.000 0.359 289 F C -1.482 174.373 175.800 0.092 0.000 1.147 289 F CA -2.358 55.711 58.000 0.116 0.000 1.341 289 F CB -0.452 38.578 39.000 0.050 0.000 1.104 289 F HN 0.070 nan 8.300 nan 0.000 0.603 290 P HA 0.074 nan 4.420 nan 0.000 0.267 290 P C -0.877 176.487 177.300 0.107 0.000 1.200 290 P CA -0.141 63.039 63.100 0.132 0.000 0.772 290 P CB 0.508 32.267 31.700 0.099 0.000 0.855 291 K N 0.672 121.108 120.400 0.060 0.000 2.132 291 K HA 0.678 4.998 4.320 -0.000 0.000 0.241 291 K C 0.520 177.135 176.600 0.026 0.000 1.000 291 K CA -0.767 55.547 56.287 0.045 0.000 0.911 291 K CB 0.460 32.973 32.500 0.022 0.000 1.093 291 K HN 0.429 nan 8.250 nan 0.000 0.460 292 S N 0.307 116.019 115.700 0.020 0.000 2.489 292 S HA 0.226 4.696 4.470 -0.000 0.000 0.277 292 S C 1.118 175.722 174.600 0.006 0.000 1.230 292 S CA -0.138 58.067 58.200 0.009 0.000 1.053 292 S CB -0.168 63.034 63.200 0.004 0.000 0.955 292 S HN 0.671 nan 8.310 nan 0.000 0.488 293 N N 1.070 119.772 118.700 0.003 0.000 2.061 293 N HA -0.035 4.705 4.740 -0.000 0.000 0.193 293 N C 1.301 176.812 175.510 0.002 0.000 1.030 293 N CA 2.545 55.596 53.050 0.002 0.000 0.856 293 N CB -1.921 36.566 38.487 0.000 0.000 1.023 293 N HN 1.285 nan 8.380 nan 0.000 0.424 294 H N 0.000 119.070 119.070 0.000 0.000 2.539 294 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 294 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 294 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 294 H HN 0.000 nan 8.280 nan 0.000 0.496