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 3dzk_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.255 176.300 -0.075 0.000 0.893 45 R CA 0.000 55.984 56.100 -0.194 0.000 0.921 45 R CB 0.000 30.016 30.300 -0.474 0.000 0.687 46 W N 0.994 122.291 121.300 -0.005 0.000 3.220 46 W HA 0.523 5.173 4.660 -0.017 0.000 0.328 46 W C -0.292 176.222 176.519 -0.009 0.000 1.205 46 W CA -0.562 56.781 57.345 -0.004 0.000 1.773 46 W CB 0.415 29.873 29.460 -0.004 0.000 1.086 46 W HN 0.029 nan 8.180 nan 0.000 0.622 47 R N 1.952 122.253 120.500 -0.332 0.000 2.589 47 R HA 0.402 4.733 4.340 -0.015 0.000 0.293 47 R C -0.327 175.871 176.300 -0.170 0.000 0.963 47 R CA -0.679 55.295 56.100 -0.211 0.000 0.905 47 R CB 1.937 32.029 30.300 -0.346 0.000 1.144 47 R HN 0.102 nan 8.270 nan 0.000 0.459 48 Q N -0.022 119.718 119.800 -0.101 0.000 2.257 48 Q HA 0.249 4.579 4.340 -0.015 0.000 0.262 48 Q C 0.432 176.313 176.000 -0.198 0.000 0.997 48 Q CA -0.508 55.231 55.803 -0.107 0.000 0.873 48 Q CB 2.120 30.845 28.738 -0.023 0.000 1.312 48 Q HN 0.535 nan 8.270 nan 0.000 0.450 49 T N 0.318 114.677 114.554 -0.324 0.000 2.857 49 T HA -0.044 4.297 4.350 -0.015 0.000 0.266 49 T C -0.221 174.013 174.700 -0.778 0.000 1.048 49 T CA 1.212 62.891 62.100 -0.701 0.000 1.139 49 T CB 0.073 68.329 68.868 -1.021 0.000 0.874 49 T HN 0.436 nan 8.240 nan 0.000 0.455 50 W N -0.708 120.581 121.300 -0.018 0.000 2.967 50 W HA 0.522 5.169 4.660 -0.021 0.000 0.342 50 W C 1.121 177.638 176.519 -0.003 0.000 1.162 50 W CA -0.946 56.391 57.345 -0.013 0.000 1.085 50 W CB 1.240 30.686 29.460 -0.024 0.000 1.460 50 W HN -0.330 nan 8.180 nan 0.000 0.584 51 S N -0.059 115.818 115.700 0.296 0.000 2.486 51 S HA 0.160 4.621 4.470 -0.015 0.000 0.220 51 S C 0.639 175.315 174.600 0.127 0.000 1.011 51 S CA 0.203 58.499 58.200 0.161 0.000 0.921 51 S CB -0.033 63.245 63.200 0.130 0.000 0.785 51 S HN 0.536 nan 8.310 nan 0.000 0.517 52 G N 2.130 111.008 108.800 0.130 0.000 2.502 52 G HA2 0.519 4.470 3.960 -0.015 0.000 0.305 52 G HA3 0.519 4.470 3.960 -0.015 0.000 0.305 52 G C -3.058 171.880 174.900 0.064 0.000 1.190 52 G CA -1.649 43.492 45.100 0.069 0.000 0.933 52 G HN 0.032 nan 8.290 nan 0.000 0.503 53 P HA 0.152 nan 4.420 nan 0.000 0.266 53 P C 0.725 178.040 177.300 0.024 0.000 1.193 53 P CA 0.148 63.271 63.100 0.038 0.000 0.770 53 P CB 0.690 32.407 31.700 0.028 0.000 0.836 54 G N 1.504 110.335 108.800 0.052 0.000 2.588 54 G HA2 0.247 4.198 3.960 -0.015 0.000 0.278 54 G HA3 0.247 4.198 3.960 -0.015 0.000 0.278 54 G C -0.488 174.417 174.900 0.007 0.000 1.307 54 G CA -0.359 44.769 45.100 0.046 0.000 1.016 54 G HN 0.388 nan 8.290 nan 0.000 0.503 55 T N 1.072 115.602 114.554 -0.040 0.000 2.928 55 T HA 0.260 4.601 4.350 -0.015 0.000 0.305 55 T C 0.766 175.546 174.700 0.133 0.000 1.035 55 T CA 0.259 62.291 62.100 -0.113 0.000 1.145 55 T CB 0.332 68.969 68.868 -0.386 0.000 0.963 55 T HN 0.475 nan 8.240 nan 0.000 0.545 56 T N 4.636 119.273 114.554 0.139 0.000 2.933 56 T HA 0.051 4.392 4.350 -0.015 0.000 0.306 56 T C 0.800 175.711 174.700 0.352 0.000 1.045 56 T CA -0.182 62.065 62.100 0.244 0.000 1.143 56 T CB 0.096 69.135 68.868 0.285 0.000 1.003 56 T HN 0.610 nan 8.240 nan 0.000 0.540 57 K N 3.057 123.605 120.400 0.246 0.000 2.485 57 K HA 0.041 4.352 4.320 -0.015 0.000 0.277 57 K C 0.170 176.866 176.600 0.160 0.000 0.990 57 K CA -0.190 56.195 56.287 0.164 0.000 0.994 57 K CB 0.284 32.812 32.500 0.047 0.000 0.906 57 K HN 0.626 nan 8.250 nan 0.000 0.488 58 R N 1.083 121.647 120.500 0.107 0.000 3.525 58 R HA -0.238 4.093 4.340 -0.015 0.000 0.276 58 R C 0.521 176.878 176.300 0.094 0.000 1.116 58 R CA 0.627 56.766 56.100 0.065 0.000 0.745 58 R CB -2.197 28.094 30.300 -0.014 0.000 1.185 58 R HN 0.778 nan 8.270 nan 0.000 0.454 59 F N 1.690 121.704 119.950 0.106 0.000 2.065 59 F HA -0.133 4.386 4.527 -0.014 0.000 0.298 59 F C -0.657 174.985 175.800 -0.263 0.000 1.112 59 F CA 1.919 59.917 58.000 -0.003 0.000 1.212 59 F CB -0.717 38.348 39.000 0.107 0.000 0.975 59 F HN 0.029 nan 8.300 nan 0.000 0.476 60 P HA -0.181 nan 4.420 nan 0.000 0.214 60 P C 1.302 178.022 177.300 -0.968 0.000 1.163 60 P CA 2.269 64.677 63.100 -1.152 0.000 0.883 60 P CB -0.085 31.270 31.700 -0.574 0.000 0.788 61 E N -1.061 118.839 120.200 -0.499 0.000 2.118 61 E HA -0.143 4.198 4.350 -0.015 0.000 0.195 61 E C 1.980 178.379 176.600 -0.336 0.000 0.992 61 E CA 1.754 57.940 56.400 -0.356 0.000 0.804 61 E CB -1.295 28.287 29.700 -0.198 0.000 0.741 61 E HN 0.244 nan 8.360 nan 0.000 0.458 62 T N 0.015 114.366 114.554 -0.338 0.000 2.777 62 T HA -0.097 4.243 4.350 -0.015 0.000 0.266 62 T C 2.009 176.507 174.700 -0.336 0.000 1.040 62 T CA 1.101 63.041 62.100 -0.267 0.000 1.141 62 T CB -0.245 68.512 68.868 -0.185 0.000 0.868 62 T HN -0.026 nan 8.240 nan 0.000 0.444 63 V N 1.334 120.890 119.914 -0.595 0.000 2.307 63 V HA -0.088 4.023 4.120 -0.015 0.000 0.245 63 V C 2.411 178.335 176.094 -0.284 0.000 1.045 63 V CA 1.191 63.186 62.300 -0.509 0.000 1.024 63 V CB -0.626 30.722 31.823 -0.792 0.000 0.651 63 V HN 0.295 nan 8.190 nan 0.000 0.449 64 L N 0.679 121.666 121.223 -0.393 0.000 2.012 64 L HA -0.176 4.155 4.340 -0.015 0.000 0.210 64 L C 2.495 179.301 176.870 -0.106 0.000 1.073 64 L CA 2.447 57.155 54.840 -0.219 0.000 0.748 64 L CB -0.864 41.011 42.059 -0.308 0.000 0.891 64 L HN 0.263 nan 8.230 nan 0.000 0.431 65 A N -0.810 121.938 122.820 -0.121 0.000 1.902 65 A HA -0.232 4.079 4.320 -0.015 0.000 0.217 65 A C 2.416 180.024 177.584 0.040 0.000 1.181 65 A CA 1.830 53.840 52.037 -0.044 0.000 0.623 65 A CB -0.547 18.418 19.000 -0.059 0.000 0.818 65 A HN 0.477 nan 8.150 nan 0.000 0.443 66 R N -1.345 119.188 120.500 0.055 0.000 2.096 66 R HA -0.147 4.184 4.340 -0.015 0.000 0.235 66 R C 2.374 178.850 176.300 0.293 0.000 1.127 66 R CA 1.399 57.641 56.100 0.238 0.000 0.968 66 R CB -0.826 29.573 30.300 0.165 0.000 0.861 66 R HN 0.674 nan 8.270 nan 0.000 0.440 67 c N 0.279 118.971 118.600 0.152 0.000 2.453 67 c HA -0.060 4.501 4.570 -0.015 0.000 0.277 67 c C 2.623 176.787 174.090 0.123 0.000 1.262 67 c CA 0.629 57.038 56.329 0.133 0.000 1.718 67 c CB -0.732 41.829 42.510 0.085 0.000 2.031 67 c HN 0.287 nan 8.230 nan 0.000 0.480 68 V N 1.346 121.308 119.914 0.080 0.000 2.282 68 V HA -0.267 3.844 4.120 -0.015 0.000 0.249 68 V C 2.609 178.743 176.094 0.066 0.000 1.057 68 V CA 2.544 64.878 62.300 0.057 0.000 1.032 68 V CB -0.873 30.966 31.823 0.027 0.000 0.645 68 V HN 0.633 nan 8.190 nan 0.000 0.447 69 K N -1.080 119.379 120.400 0.098 0.000 2.057 69 K HA -0.225 4.086 4.320 -0.015 0.000 0.206 69 K C 2.266 178.882 176.600 0.028 0.000 1.050 69 K CA 1.758 58.094 56.287 0.082 0.000 0.935 69 K CB -0.359 32.233 32.500 0.154 0.000 0.715 69 K HN 0.498 nan 8.250 nan 0.000 0.439 70 Y N 1.833 122.078 120.300 -0.091 0.000 2.128 70 Y HA -0.294 4.248 4.550 -0.015 0.000 0.284 70 Y C 2.451 178.325 175.900 -0.043 0.000 1.154 70 Y CA 2.650 60.612 58.100 -0.229 0.000 1.149 70 Y CB -0.549 37.709 38.460 -0.336 0.000 0.976 70 Y HN 0.317 nan 8.280 nan 0.000 0.505 71 T N -2.536 112.104 114.554 0.144 0.000 2.867 71 T HA -0.161 4.180 4.350 -0.015 0.000 0.268 71 T C 1.589 176.274 174.700 -0.025 0.000 1.057 71 T CA 1.480 63.623 62.100 0.071 0.000 1.136 71 T CB -0.434 68.473 68.868 0.064 0.000 0.874 71 T HN 0.486 nan 8.240 nan 0.000 0.466 72 E N 1.022 121.196 120.200 -0.043 0.000 2.038 72 E HA -0.050 4.290 4.350 -0.015 0.000 0.195 72 E C 2.157 178.664 176.600 -0.155 0.000 1.000 72 E CA 1.498 57.853 56.400 -0.075 0.000 0.803 72 E CB -0.340 29.328 29.700 -0.054 0.000 0.750 72 E HN 0.547 nan 8.360 nan 0.000 0.448 73 I N -0.053 120.361 120.570 -0.261 0.000 2.315 73 I HA -0.192 3.969 4.170 -0.015 0.000 0.248 73 I C 0.432 176.159 176.117 -0.651 0.000 1.117 73 I CA 0.992 62.010 61.300 -0.470 0.000 1.404 73 I CB -0.108 37.526 38.000 -0.611 0.000 1.071 73 I HN 0.068 nan 8.210 nan 0.000 0.419 74 H N 0.113 118.973 119.070 -0.351 0.000 2.697 74 H HA 0.205 4.751 4.556 -0.015 0.000 0.270 74 H C -1.923 173.338 175.328 -0.113 0.000 1.188 74 H CA -1.735 54.152 56.048 -0.269 0.000 1.322 74 H CB 0.530 30.020 29.762 -0.453 0.000 1.405 74 H HN -0.078 nan 8.280 nan 0.000 0.502 75 P HA -0.217 nan 4.420 nan 0.000 0.221 75 P C 1.536 178.882 177.300 0.076 0.000 1.145 75 P CA 0.999 64.115 63.100 0.027 0.000 0.795 75 P CB 0.448 32.155 31.700 0.012 0.000 0.775 76 E N -0.923 119.345 120.200 0.113 0.000 2.418 76 E HA -0.098 4.243 4.350 -0.015 0.000 0.197 76 E C 1.120 177.847 176.600 0.212 0.000 1.026 76 E CA 0.983 57.476 56.400 0.156 0.000 0.862 76 E CB -0.658 29.131 29.700 0.148 0.000 0.799 76 E HN 0.230 nan 8.360 nan 0.000 0.518 77 M N 0.511 120.187 119.600 0.127 0.000 2.419 77 M HA 0.228 4.699 4.480 -0.015 0.000 0.252 77 M C 1.240 177.405 176.300 -0.225 0.000 1.143 77 M CA 0.034 55.305 55.300 -0.049 0.000 0.985 77 M CB -0.094 32.586 32.600 0.133 0.000 1.489 77 M HN 0.024 nan 8.290 nan 0.000 0.484 78 R N 0.001 120.468 120.500 -0.056 0.000 2.316 78 R HA -0.058 4.272 4.340 -0.015 0.000 0.202 78 R C 1.884 178.162 176.300 -0.038 0.000 1.029 78 R CA 0.641 56.720 56.100 -0.035 0.000 1.018 78 R CB -0.223 30.092 30.300 0.024 0.000 0.888 78 R HN 0.543 nan 8.270 nan 0.000 0.471 79 H N -1.453 117.650 119.070 0.055 0.000 2.561 79 H HA 0.045 4.592 4.556 -0.015 0.000 0.278 79 H C 0.300 175.656 175.328 0.047 0.000 1.014 79 H CA 0.211 56.285 56.048 0.045 0.000 1.211 79 H CB -0.301 29.485 29.762 0.039 0.000 1.365 79 H HN -0.096 nan 8.280 nan 0.000 0.594 80 V N 2.462 122.218 119.914 -0.264 0.000 2.649 80 V HA -0.002 4.109 4.120 -0.015 0.000 0.292 80 V C 0.412 176.498 176.094 -0.013 0.000 1.055 80 V CA -0.399 61.834 62.300 -0.111 0.000 1.023 80 V CB 1.733 33.461 31.823 -0.159 0.000 0.992 80 V HN 0.322 nan 8.190 nan 0.000 0.480 81 D N 3.175 123.592 120.400 0.027 0.000 2.412 81 D HA 0.157 4.788 4.640 -0.015 0.000 0.224 81 D C 0.810 177.141 176.300 0.052 0.000 1.093 81 D CA -0.302 53.722 54.000 0.040 0.000 0.850 81 D CB 1.455 42.284 40.800 0.048 0.000 1.046 81 D HN 0.589 nan 8.370 nan 0.000 0.507 82 c N 2.918 121.550 118.600 0.052 0.000 2.422 82 c HA -0.141 4.420 4.570 -0.015 0.000 0.279 82 c C 2.435 176.592 174.090 0.113 0.000 1.305 82 c CA 0.513 56.886 56.329 0.073 0.000 1.757 82 c CB -0.616 41.928 42.510 0.056 0.000 1.962 82 c HN 0.690 nan 8.230 nan 0.000 0.499 83 Q N 1.501 121.360 119.800 0.100 0.000 2.084 83 Q HA -0.132 4.199 4.340 -0.015 0.000 0.202 83 Q C 2.255 178.340 176.000 0.142 0.000 0.978 83 Q CA 2.357 58.243 55.803 0.138 0.000 0.844 83 Q CB -0.341 28.455 28.738 0.097 0.000 0.898 83 Q HN 0.645 nan 8.270 nan 0.000 0.426 84 S N -0.758 114.998 115.700 0.092 0.000 2.368 84 S HA -0.128 4.333 4.470 -0.015 0.000 0.225 84 S C 1.974 176.618 174.600 0.072 0.000 1.030 84 S CA 1.203 59.442 58.200 0.065 0.000 0.999 84 S CB -0.513 62.716 63.200 0.050 0.000 0.844 84 S HN 0.261 nan 8.310 nan 0.000 0.459 85 V N 1.684 121.658 119.914 0.101 0.000 2.282 85 V HA -0.233 3.878 4.120 -0.015 0.000 0.249 85 V C 1.987 178.201 176.094 0.200 0.000 1.057 85 V CA 1.915 64.292 62.300 0.128 0.000 1.032 85 V CB -0.784 31.114 31.823 0.126 0.000 0.645 85 V HN 0.741 nan 8.190 nan 0.000 0.447 86 W N 1.173 122.503 121.300 0.051 0.000 2.355 86 W HA -0.209 4.442 4.660 -0.015 0.000 0.309 86 W C 2.141 178.692 176.519 0.053 0.000 1.206 86 W CA 1.849 59.212 57.345 0.030 0.000 1.284 86 W CB -0.289 29.141 29.460 -0.050 0.000 1.145 86 W HN 0.342 nan 8.180 nan 0.000 0.502 87 D N 0.865 121.138 120.400 -0.212 0.000 2.116 87 D HA -0.194 4.436 4.640 -0.015 0.000 0.193 87 D C 2.371 178.514 176.300 -0.262 0.000 0.998 87 D CA 2.341 56.158 54.000 -0.305 0.000 0.836 87 D CB -0.855 39.884 40.800 -0.101 0.000 0.951 87 D HN 0.216 nan 8.370 nan 0.000 0.449 88 A N 0.089 122.843 122.820 -0.110 0.000 1.930 88 A HA -0.156 4.155 4.320 -0.015 0.000 0.217 88 A C 2.063 179.633 177.584 -0.023 0.000 1.175 88 A CA 0.803 52.806 52.037 -0.058 0.000 0.627 88 A CB -0.746 18.255 19.000 0.002 0.000 0.815 88 A HN 0.178 nan 8.150 nan 0.000 0.443 89 F N 0.772 120.614 119.950 -0.179 0.000 2.060 89 F HA -0.086 4.431 4.527 -0.016 0.000 0.295 89 F C 2.189 177.849 175.800 -0.233 0.000 1.120 89 F CA 1.815 59.758 58.000 -0.096 0.000 1.205 89 F CB -0.622 38.325 39.000 -0.089 0.000 0.986 89 F HN 0.259 nan 8.300 nan 0.000 0.470 90 K N -0.164 119.945 120.400 -0.486 0.000 2.044 90 K HA -0.162 4.148 4.320 -0.015 0.000 0.210 90 K C 2.285 178.487 176.600 -0.665 0.000 1.049 90 K CA 1.696 57.448 56.287 -0.892 0.000 0.927 90 K CB -0.943 30.799 32.500 -1.262 0.000 0.713 90 K HN 0.383 nan 8.250 nan 0.000 0.443 91 G N 0.073 108.631 108.800 -0.404 0.000 2.462 91 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.220 91 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.220 91 G C 1.502 176.266 174.900 -0.227 0.000 1.121 91 G CA 0.867 45.800 45.100 -0.279 0.000 0.758 91 G HN 0.462 nan 8.290 nan 0.000 0.559 92 A N 0.363 123.070 122.820 -0.189 0.000 2.015 92 A HA 0.203 4.514 4.320 -0.015 0.000 0.219 92 A C 1.935 179.450 177.584 -0.114 0.000 1.163 92 A CA 1.700 53.581 52.037 -0.258 0.000 0.646 92 A CB -0.318 18.334 19.000 -0.581 0.000 0.806 92 A HN 0.912 nan 8.150 nan 0.000 0.448 93 F N -3.373 116.526 119.950 -0.085 0.000 2.856 93 F HA 0.482 4.999 4.527 -0.016 0.000 0.338 93 F C 0.076 175.891 175.800 0.025 0.000 1.005 93 F CA -1.195 56.816 58.000 0.017 0.000 1.155 93 F CB 0.215 39.333 39.000 0.195 0.000 1.010 93 F HN -0.173 nan 8.300 nan 0.000 0.587 94 I N 2.672 122.818 120.570 -0.707 0.000 2.710 94 I HA 0.030 4.191 4.170 -0.015 0.000 0.286 94 I C 1.206 177.223 176.117 -0.168 0.000 1.181 94 I CA 0.869 61.906 61.300 -0.438 0.000 1.430 94 I CB 0.420 38.122 38.000 -0.497 0.000 1.367 94 I HN 0.593 nan 8.210 nan 0.000 0.577 95 S N 2.605 118.256 115.700 -0.080 0.000 2.929 95 S HA -0.183 4.277 4.470 -0.015 0.000 0.271 95 S C 0.367 174.970 174.600 0.005 0.000 1.295 95 S CA 0.992 59.148 58.200 -0.073 0.000 1.277 95 S CB -0.971 62.163 63.200 -0.110 0.000 1.557 95 S HN 0.693 nan 8.310 nan 0.000 0.666 96 K N 1.327 121.787 120.400 0.100 0.000 2.123 96 K HA 0.336 4.647 4.320 -0.015 0.000 0.259 96 K C 0.037 176.838 176.600 0.335 0.000 0.960 96 K CA -0.778 55.643 56.287 0.223 0.000 0.872 96 K CB 0.624 33.218 32.500 0.156 0.000 1.079 96 K HN 0.256 nan 8.250 nan 0.000 0.440 97 H N 4.920 124.222 119.070 0.386 0.000 3.004 97 H HA 0.012 4.560 4.556 -0.013 0.000 0.316 97 H C -1.762 173.651 175.328 0.141 0.000 1.014 97 H CA -1.253 54.962 56.048 0.279 0.000 1.454 97 H CB 0.994 30.784 29.762 0.047 0.000 1.472 97 H HN 0.353 nan 8.280 nan 0.000 0.571 98 P HA -0.009 nan 4.420 nan 0.000 0.247 98 P C 0.551 177.790 177.300 -0.101 0.000 1.225 98 P CA 0.366 63.417 63.100 -0.081 0.000 0.768 98 P CB -0.200 31.328 31.700 -0.286 0.000 1.020 99 c N -0.722 118.007 118.600 0.214 0.000 2.855 99 c HA 0.258 4.819 4.570 -0.015 0.000 0.279 99 c C 1.060 175.186 174.090 0.060 0.000 1.270 99 c CA -0.003 56.373 56.329 0.079 0.000 1.702 99 c CB -0.904 41.667 42.510 0.102 0.000 1.949 99 c HN 0.189 nan 8.230 nan 0.000 0.618 100 D N 0.587 121.055 120.400 0.112 0.000 2.571 100 D HA 0.219 4.850 4.640 -0.015 0.000 0.239 100 D C 0.283 176.629 176.300 0.076 0.000 1.267 100 D CA 0.040 54.076 54.000 0.059 0.000 0.823 100 D CB 0.303 41.131 40.800 0.047 0.000 1.056 100 D HN 0.241 nan 8.370 nan 0.000 0.494 101 I N 1.917 122.540 120.570 0.089 0.000 2.634 101 I HA 0.120 4.281 4.170 -0.015 0.000 0.284 101 I C 1.281 177.460 176.117 0.104 0.000 1.124 101 I CA 0.127 61.490 61.300 0.105 0.000 1.417 101 I CB 0.566 38.658 38.000 0.154 0.000 1.396 101 I HN -0.090 nan 8.210 nan 0.000 0.571 102 T N 0.990 115.602 114.554 0.096 0.000 2.930 102 T HA 0.409 4.750 4.350 -0.015 0.000 0.290 102 T C 0.764 175.551 174.700 0.144 0.000 1.052 102 T CA -0.762 61.395 62.100 0.095 0.000 1.017 102 T CB 2.142 71.044 68.868 0.056 0.000 1.137 102 T HN 0.569 nan 8.240 nan 0.000 0.511 103 E N 0.423 120.701 120.200 0.131 0.000 2.110 103 E HA -0.173 4.168 4.350 -0.015 0.000 0.193 103 E C 1.673 178.350 176.600 0.128 0.000 0.988 103 E CA 1.490 57.981 56.400 0.151 0.000 0.804 103 E CB -0.059 29.690 29.700 0.083 0.000 0.745 103 E HN 0.761 nan 8.360 nan 0.000 0.458 104 E N 1.161 121.405 120.200 0.074 0.000 2.160 104 E HA -0.188 4.152 4.350 -0.015 0.000 0.195 104 E C 1.565 178.180 176.600 0.026 0.000 0.991 104 E CA 1.093 57.520 56.400 0.045 0.000 0.810 104 E CB -0.133 29.582 29.700 0.026 0.000 0.742 104 E HN 0.211 nan 8.360 nan 0.000 0.466 105 D N -0.132 120.269 120.400 0.002 0.000 2.182 105 D HA -0.175 4.456 4.640 -0.015 0.000 0.201 105 D C 1.144 177.340 176.300 -0.174 0.000 0.986 105 D CA 1.124 55.061 54.000 -0.104 0.000 0.847 105 D CB -0.172 40.525 40.800 -0.172 0.000 0.942 105 D HN 0.386 nan 8.370 nan 0.000 0.467 106 Y N 0.522 120.849 120.300 0.046 0.000 2.490 106 Y HA 0.014 4.554 4.550 -0.016 0.000 0.281 106 Y C 2.224 178.110 175.900 -0.023 0.000 1.174 106 Y CA -0.150 57.960 58.100 0.017 0.000 1.295 106 Y CB 0.378 38.844 38.460 0.010 0.000 1.062 106 Y HN -0.186 nan 8.280 nan 0.000 0.522 107 Q N 0.323 120.180 119.800 0.094 0.000 2.084 107 Q HA -0.123 4.208 4.340 -0.015 0.000 0.202 107 Q C -0.593 175.427 176.000 0.034 0.000 0.978 107 Q CA 1.440 57.274 55.803 0.051 0.000 0.844 107 Q CB -1.708 27.048 28.738 0.030 0.000 0.898 107 Q HN 0.386 nan 8.270 nan 0.000 0.426 108 P HA -0.142 nan 4.420 nan 0.000 0.215 108 P C 1.550 178.863 177.300 0.021 0.000 1.153 108 P CA 0.766 63.873 63.100 0.012 0.000 0.853 108 P CB -0.103 31.593 31.700 -0.007 0.000 0.788 109 L N -1.497 119.749 121.223 0.037 0.000 2.042 109 L HA -0.159 4.172 4.340 -0.015 0.000 0.210 109 L C 2.141 179.017 176.870 0.010 0.000 1.076 109 L CA 2.092 56.951 54.840 0.031 0.000 0.749 109 L CB -1.184 40.900 42.059 0.042 0.000 0.893 109 L HN -0.115 nan 8.230 nan 0.000 0.432 110 M N -0.415 119.191 119.600 0.009 0.000 2.108 110 M HA -0.246 4.225 4.480 -0.015 0.000 0.261 110 M C 2.303 178.602 176.300 -0.001 0.000 1.066 110 M CA 1.777 57.064 55.300 -0.021 0.000 1.107 110 M CB -1.241 31.344 32.600 -0.025 0.000 1.356 110 M HN 0.361 nan 8.290 nan 0.000 0.406 111 K N 0.670 121.077 120.400 0.012 0.000 2.026 111 K HA -0.128 4.183 4.320 -0.015 0.000 0.208 111 K C 2.001 178.621 176.600 0.033 0.000 1.048 111 K CA 1.158 57.456 56.287 0.019 0.000 0.929 111 K CB -0.109 32.402 32.500 0.017 0.000 0.713 111 K HN 0.279 nan 8.250 nan 0.000 0.439 112 L N -0.044 121.199 121.223 0.034 0.000 2.083 112 L HA -0.079 4.251 4.340 -0.015 0.000 0.209 112 L C 2.279 179.181 176.870 0.055 0.000 1.083 112 L CA 1.249 56.119 54.840 0.050 0.000 0.752 112 L CB -0.420 41.666 42.059 0.045 0.000 0.899 112 L HN 0.397 nan 8.230 nan 0.000 0.433 113 G N -1.028 107.789 108.800 0.028 0.000 3.088 113 G HA2 -0.019 3.932 3.960 -0.015 0.000 0.212 113 G HA3 -0.019 3.932 3.960 -0.015 0.000 0.212 113 G C 0.533 175.449 174.900 0.027 0.000 1.173 113 G CA -0.186 44.920 45.100 0.010 0.000 0.779 113 G HN 0.154 nan 8.290 nan 0.000 0.540 114 T N 0.807 115.392 114.554 0.051 0.000 2.905 114 T HA 0.216 4.557 4.350 -0.015 0.000 0.299 114 T C -0.087 174.664 174.700 0.086 0.000 1.024 114 T CA 0.786 62.919 62.100 0.054 0.000 1.151 114 T CB 0.749 69.644 68.868 0.045 0.000 0.987 114 T HN 0.458 nan 8.240 nan 0.000 0.535 115 Q N 2.100 121.938 119.800 0.063 0.000 2.313 115 Q HA 0.288 4.619 4.340 -0.015 0.000 0.260 115 Q C -1.553 174.467 176.000 0.035 0.000 0.972 115 Q CA -0.557 55.288 55.803 0.071 0.000 0.886 115 Q CB 1.571 30.351 28.738 0.071 0.000 1.373 115 Q HN 0.563 nan 8.270 nan 0.000 0.416 116 T N 3.306 117.867 114.554 0.011 0.000 2.743 116 T HA 0.461 4.801 4.350 -0.015 0.000 0.292 116 T C -0.157 174.485 174.700 -0.096 0.000 0.972 116 T CA -0.402 61.680 62.100 -0.030 0.000 0.967 116 T CB 0.734 69.586 68.868 -0.026 0.000 0.926 116 T HN 0.445 nan 8.240 nan 0.000 0.459 117 V N 2.522 122.333 119.914 -0.171 0.000 2.713 117 V HA 0.691 4.802 4.120 -0.015 0.000 0.307 117 V C -2.662 173.280 176.094 -0.253 0.000 1.052 117 V CA -3.027 59.039 62.300 -0.391 0.000 0.967 117 V CB 0.626 31.988 31.823 -0.768 0.000 1.019 117 V HN 0.501 nan 8.190 nan 0.000 0.459 118 P HA 0.107 nan 4.420 nan 0.000 0.258 118 P C 1.033 178.285 177.300 -0.079 0.000 1.187 118 P CA 0.168 63.216 63.100 -0.087 0.000 0.767 118 P CB 0.060 31.755 31.700 -0.009 0.000 0.770 119 c N 1.718 120.273 118.600 -0.075 0.000 2.422 119 c HA -0.081 4.480 4.570 -0.015 0.000 0.286 119 c C 1.602 175.654 174.090 -0.064 0.000 1.412 119 c CA 0.578 56.851 56.329 -0.094 0.000 1.786 119 c CB -1.509 40.950 42.510 -0.085 0.000 1.835 119 c HN 0.558 nan 8.230 nan 0.000 0.533 120 N N 0.079 118.771 118.700 -0.014 0.000 2.322 120 N HA 0.016 4.747 4.740 -0.015 0.000 0.194 120 N C 0.494 176.055 175.510 0.084 0.000 1.126 120 N CA 0.315 53.378 53.050 0.021 0.000 0.845 120 N CB -0.359 38.146 38.487 0.031 0.000 0.976 120 N HN 0.506 nan 8.380 nan 0.000 0.475 121 K N 0.925 121.387 120.400 0.103 0.000 2.896 121 K HA 0.361 4.671 4.320 -0.015 0.000 0.210 121 K C -0.305 176.451 176.600 0.258 0.000 1.116 121 K CA -0.289 56.124 56.287 0.210 0.000 1.050 121 K CB 0.937 33.587 32.500 0.250 0.000 0.812 121 K HN 0.202 nan 8.250 nan 0.000 0.462 122 I N 1.704 122.369 120.570 0.158 0.000 2.353 122 I HA 0.206 4.367 4.170 -0.015 0.000 0.293 122 I C -0.458 175.776 176.117 0.195 0.000 0.992 122 I CA -1.106 60.280 61.300 0.143 0.000 1.268 122 I CB 1.160 39.072 38.000 -0.146 0.000 1.387 122 I HN -0.104 nan 8.210 nan 0.000 0.478 123 L N 8.222 129.635 121.223 0.316 0.000 2.319 123 L HA 0.524 4.855 4.340 -0.015 0.000 0.281 123 L C -0.690 176.376 176.870 0.327 0.000 1.005 123 L CA -0.098 54.888 54.840 0.243 0.000 0.828 123 L CB 0.923 43.149 42.059 0.278 0.000 1.227 123 L HN 0.432 nan 8.230 nan 0.000 0.415 124 L N 4.649 125.969 121.223 0.162 0.000 2.431 124 L HA 0.642 4.973 4.340 -0.015 0.000 0.260 124 L C -0.619 176.280 176.870 0.048 0.000 1.098 124 L CA -0.685 54.221 54.840 0.110 0.000 0.800 124 L CB 1.292 43.387 42.059 0.059 0.000 1.210 124 L HN 0.705 nan 8.230 nan 0.000 0.465 125 W N -0.496 120.721 121.300 -0.139 0.000 3.066 125 W HA 0.574 5.225 4.660 -0.015 0.000 0.330 125 W C -1.750 174.648 176.519 -0.201 0.000 1.253 125 W CA -0.839 56.382 57.345 -0.207 0.000 1.187 125 W CB 1.438 30.826 29.460 -0.120 0.000 1.434 125 W HN 0.411 nan 8.180 nan 0.000 0.572 126 S N 1.505 117.278 115.700 0.121 0.000 2.736 126 S HA 0.502 4.963 4.470 -0.015 0.000 0.285 126 S C -0.034 174.709 174.600 0.239 0.000 1.163 126 S CA -0.419 57.816 58.200 0.058 0.000 1.025 126 S CB 0.729 63.915 63.200 -0.023 0.000 1.030 126 S HN 0.613 nan 8.310 nan 0.000 0.486 127 R N 1.664 122.365 120.500 0.335 0.000 3.758 127 R HA -0.167 4.164 4.340 -0.015 0.000 0.299 127 R C -0.054 176.315 176.300 0.114 0.000 1.182 127 R CA 1.322 57.542 56.100 0.201 0.000 0.809 127 R CB -2.252 28.089 30.300 0.068 0.000 1.249 127 R HN 0.688 nan 8.270 nan 0.000 0.497 128 I N -0.628 120.010 120.570 0.114 0.000 2.831 128 I HA 0.124 4.284 4.170 -0.015 0.000 0.326 128 I C 1.195 177.051 176.117 -0.436 0.000 1.449 128 I CA -0.457 60.784 61.300 -0.098 0.000 0.809 128 I CB 0.138 38.125 38.000 -0.022 0.000 2.112 128 I HN 0.238 nan 8.210 nan 0.000 0.584 129 K N -0.510 119.385 120.400 -0.843 0.000 2.155 129 K HA -0.078 4.233 4.320 -0.015 0.000 0.203 129 K C 0.767 176.731 176.600 -1.061 0.000 1.052 129 K CA 1.328 56.607 56.287 -1.680 0.000 0.948 129 K CB 0.042 31.284 32.500 -2.098 0.000 0.728 129 K HN 0.265 nan 8.250 nan 0.000 0.448 130 D N 1.604 121.676 120.400 -0.547 0.000 2.097 130 D HA -0.147 4.484 4.640 -0.015 0.000 0.195 130 D C 1.916 178.113 176.300 -0.173 0.000 0.989 130 D CA 0.892 54.722 54.000 -0.283 0.000 0.827 130 D CB -0.146 40.565 40.800 -0.148 0.000 0.966 130 D HN 0.177 nan 8.370 nan 0.000 0.456 131 L N 0.296 121.434 121.223 -0.141 0.000 2.093 131 L HA -0.148 4.183 4.340 -0.015 0.000 0.208 131 L C 2.176 179.072 176.870 0.043 0.000 1.085 131 L CA 1.238 56.077 54.840 -0.003 0.000 0.755 131 L CB -0.233 41.850 42.059 0.040 0.000 0.904 131 L HN -0.025 nan 8.230 nan 0.000 0.435 132 A N -0.879 121.865 122.820 -0.126 0.000 1.908 132 A HA -0.276 4.035 4.320 -0.015 0.000 0.218 132 A C 1.896 179.574 177.584 0.157 0.000 1.181 132 A CA 1.805 53.825 52.037 -0.027 0.000 0.627 132 A CB -0.949 17.877 19.000 -0.290 0.000 0.818 132 A HN 0.639 nan 8.150 nan 0.000 0.445 133 H N -1.098 117.940 119.070 -0.054 0.000 2.395 133 H HA -0.065 4.482 4.556 -0.015 0.000 0.299 133 H C 2.387 177.743 175.328 0.046 0.000 1.070 133 H CA 1.059 57.109 56.048 0.004 0.000 1.356 133 H CB 0.040 29.768 29.762 -0.057 0.000 1.401 133 H HN 0.611 nan 8.280 nan 0.000 0.524 134 Q N 0.263 120.163 119.800 0.166 0.000 2.096 134 Q HA -0.189 4.142 4.340 -0.015 0.000 0.204 134 Q C 1.958 178.026 176.000 0.113 0.000 0.982 134 Q CA 1.636 57.503 55.803 0.107 0.000 0.850 134 Q CB -0.186 28.600 28.738 0.080 0.000 0.901 134 Q HN 0.423 nan 8.270 nan 0.000 0.422 135 F N 1.652 121.636 119.950 0.058 0.000 2.046 135 F HA -0.249 4.269 4.527 -0.015 0.000 0.297 135 F C 2.524 178.356 175.800 0.052 0.000 1.123 135 F CA 1.945 59.980 58.000 0.058 0.000 1.199 135 F CB -0.506 38.608 39.000 0.191 0.000 0.972 135 F HN 0.091 nan 8.300 nan 0.000 0.474 136 T N -1.851 112.782 114.554 0.131 0.000 3.051 136 T HA -0.139 4.202 4.350 -0.015 0.000 0.269 136 T C 1.584 176.218 174.700 -0.110 0.000 1.127 136 T CA 1.171 63.251 62.100 -0.034 0.000 1.107 136 T CB -0.499 68.436 68.868 0.112 0.000 0.898 136 T HN 0.533 nan 8.240 nan 0.000 0.517 137 Q N 0.045 119.805 119.800 -0.067 0.000 2.297 137 Q HA 0.058 4.389 4.340 -0.015 0.000 0.204 137 Q C 2.062 177.984 176.000 -0.130 0.000 0.962 137 Q CA 0.842 56.598 55.803 -0.078 0.000 0.879 137 Q CB 0.076 28.797 28.738 -0.030 0.000 0.947 137 Q HN 0.514 nan 8.270 nan 0.000 0.462 138 V N -0.511 119.280 119.914 -0.204 0.000 2.627 138 V HA -0.059 4.051 4.120 -0.015 0.000 0.239 138 V C 0.853 176.773 176.094 -0.290 0.000 1.077 138 V CA 0.497 62.658 62.300 -0.232 0.000 1.103 138 V CB 0.222 31.895 31.823 -0.250 0.000 0.802 138 V HN 0.118 nan 8.190 nan 0.000 0.482 139 Q N 1.266 120.777 119.800 -0.481 0.000 2.844 139 Q HA 0.151 4.482 4.340 -0.015 0.000 0.235 139 Q C 1.082 176.921 176.000 -0.269 0.000 1.336 139 Q CA 0.204 55.739 55.803 -0.446 0.000 1.026 139 Q CB -0.056 28.173 28.738 -0.847 0.000 1.513 139 Q HN 0.360 nan 8.270 nan 0.000 0.577 140 R N 1.204 121.601 120.500 -0.173 0.000 2.339 140 R HA -0.060 4.271 4.340 -0.015 0.000 0.199 140 R C 0.261 176.519 176.300 -0.069 0.000 1.018 140 R CA 0.453 56.471 56.100 -0.137 0.000 1.036 140 R CB 0.347 30.584 30.300 -0.105 0.000 0.899 140 R HN 0.473 nan 8.270 nan 0.000 0.473 141 D N 0.186 120.583 120.400 -0.005 0.000 2.348 141 D HA 0.079 4.710 4.640 -0.015 0.000 0.211 141 D C 0.363 176.804 176.300 0.236 0.000 0.998 141 D CA 0.594 54.665 54.000 0.118 0.000 0.873 141 D CB 0.425 41.285 40.800 0.099 0.000 0.925 141 D HN 0.103 nan 8.370 nan 0.000 0.524 142 M N -0.333 119.370 119.600 0.172 0.000 2.578 142 M HA 0.365 4.836 4.480 -0.015 0.000 0.321 142 M C -0.987 175.475 176.300 0.270 0.000 1.182 142 M CA -0.629 54.869 55.300 0.330 0.000 0.965 142 M CB 2.307 35.141 32.600 0.390 0.000 1.694 142 M HN -0.293 nan 8.290 nan 0.000 0.461 143 F N 0.232 120.358 119.950 0.293 0.000 2.557 143 F HA 0.361 4.879 4.527 -0.016 0.000 0.316 143 F C 0.572 176.648 175.800 0.459 0.000 1.141 143 F CA -0.653 57.551 58.000 0.339 0.000 0.922 143 F CB 2.137 41.347 39.000 0.350 0.000 1.194 143 F HN 0.554 nan 8.300 nan 0.000 0.443 144 T N 0.276 115.162 114.554 0.554 0.000 2.862 144 T HA 0.246 4.587 4.350 -0.015 0.000 0.276 144 T C 0.927 175.799 174.700 0.286 0.000 0.974 144 T CA -0.728 61.707 62.100 0.558 0.000 0.966 144 T CB 1.190 70.426 68.868 0.613 0.000 1.072 144 T HN 0.540 nan 8.240 nan 0.000 0.538 145 L N 0.695 121.862 121.223 -0.093 0.000 2.079 145 L HA 0.011 4.342 4.340 -0.015 0.000 0.210 145 L C 2.209 179.074 176.870 -0.009 0.000 1.081 145 L CA 1.901 56.383 54.840 -0.596 0.000 0.752 145 L CB -1.296 40.523 42.059 -0.400 0.000 0.896 145 L HN 0.798 nan 8.230 nan 0.000 0.433 146 E N -0.430 119.922 120.200 0.254 0.000 2.478 146 E HA -0.109 4.232 4.350 -0.015 0.000 0.198 146 E C 1.399 178.142 176.600 0.238 0.000 1.046 146 E CA 0.743 57.309 56.400 0.278 0.000 0.870 146 E CB -0.237 29.622 29.700 0.264 0.000 0.818 146 E HN 0.540 nan 8.360 nan 0.000 0.527 147 D N 0.201 120.741 120.400 0.233 0.000 2.349 147 D HA -0.033 4.598 4.640 -0.015 0.000 0.215 147 D C 0.554 177.092 176.300 0.398 0.000 1.016 147 D CA 0.561 54.724 54.000 0.272 0.000 0.870 147 D CB 0.040 40.903 40.800 0.104 0.000 0.917 147 D HN 0.227 nan 8.370 nan 0.000 0.524 148 T N -1.334 113.385 114.554 0.275 0.000 2.918 148 T HA 0.194 4.535 4.350 -0.015 0.000 0.283 148 T C 1.337 175.906 174.700 -0.218 0.000 1.001 148 T CA -0.832 61.346 62.100 0.130 0.000 1.041 148 T CB 2.033 70.930 68.868 0.048 0.000 1.028 148 T HN -0.192 nan 8.240 nan 0.000 0.511 149 L N 1.947 122.803 121.223 -0.612 0.000 1.990 149 L HA -0.050 4.281 4.340 -0.015 0.000 0.213 149 L C 2.309 178.979 176.870 -0.333 0.000 1.072 149 L CA 1.721 55.954 54.840 -1.012 0.000 0.755 149 L CB -1.192 40.461 42.059 -0.678 0.000 0.889 149 L HN 0.843 nan 8.230 nan 0.000 0.432 150 L N -0.824 120.313 121.223 -0.143 0.000 2.046 150 L HA -0.136 4.195 4.340 -0.015 0.000 0.208 150 L C 2.550 179.501 176.870 0.135 0.000 1.077 150 L CA 1.334 56.176 54.840 0.002 0.000 0.747 150 L CB -1.485 40.549 42.059 -0.043 0.000 0.896 150 L HN 0.501 nan 8.230 nan 0.000 0.432 151 G N -1.198 107.682 108.800 0.134 0.000 2.422 151 G HA2 -0.334 3.617 3.960 -0.015 0.000 0.218 151 G HA3 -0.334 3.617 3.960 -0.015 0.000 0.218 151 G C 1.500 176.637 174.900 0.394 0.000 1.146 151 G CA 0.629 45.938 45.100 0.349 0.000 0.769 151 G HN 0.338 nan 8.290 nan 0.000 0.547 152 Y N 1.125 121.491 120.300 0.110 0.000 2.181 152 Y HA -0.025 4.516 4.550 -0.015 0.000 0.288 152 Y C 2.620 178.590 175.900 0.116 0.000 1.146 152 Y CA 1.287 59.456 58.100 0.116 0.000 1.164 152 Y CB -0.160 38.342 38.460 0.071 0.000 0.982 152 Y HN 0.094 nan 8.280 nan 0.000 0.515 153 L N -0.479 120.891 121.223 0.245 0.000 2.042 153 L HA -0.243 4.087 4.340 -0.015 0.000 0.210 153 L C 2.517 179.435 176.870 0.080 0.000 1.076 153 L CA 1.462 56.387 54.840 0.141 0.000 0.749 153 L CB -0.823 41.324 42.059 0.147 0.000 0.893 153 L HN 0.354 nan 8.230 nan 0.000 0.432 154 A N -1.590 121.305 122.820 0.125 0.000 2.220 154 A HA -0.030 4.280 4.320 -0.015 0.000 0.211 154 A C 0.598 178.503 177.584 0.534 0.000 1.176 154 A CA -0.192 51.937 52.037 0.153 0.000 0.834 154 A CB -0.266 18.479 19.000 -0.425 0.000 0.868 154 A HN 0.281 nan 8.150 nan 0.000 0.488 155 D N 0.997 121.696 120.400 0.498 0.000 2.487 155 D HA 0.166 4.797 4.640 -0.015 0.000 0.243 155 D C -0.060 176.440 176.300 0.333 0.000 1.154 155 D CA 0.986 55.284 54.000 0.497 0.000 0.876 155 D CB 0.166 41.146 40.800 0.300 0.000 1.161 155 D HN 0.227 nan 8.370 nan 0.000 0.478 156 D N 1.182 121.775 120.400 0.321 0.000 3.028 156 D HA -0.191 4.440 4.640 -0.015 0.000 0.207 156 D C -0.200 176.251 176.300 0.252 0.000 1.100 156 D CA 0.647 54.776 54.000 0.214 0.000 0.995 156 D CB -1.221 39.660 40.800 0.135 0.000 1.108 156 D HN 0.388 nan 8.370 nan 0.000 0.421 157 L N 0.002 121.459 121.223 0.389 0.000 2.352 157 L HA 0.561 4.892 4.340 -0.015 0.000 0.269 157 L C 0.764 177.874 176.870 0.400 0.000 1.034 157 L CA -0.281 54.819 54.840 0.433 0.000 0.806 157 L CB 1.814 44.240 42.059 0.611 0.000 1.244 157 L HN -0.222 nan 8.230 nan 0.000 0.447 158 T N 0.170 114.858 114.554 0.224 0.000 2.876 158 T HA 0.632 4.973 4.350 -0.015 0.000 0.289 158 T C -1.350 173.213 174.700 -0.229 0.000 1.014 158 T CA -0.438 61.613 62.100 -0.081 0.000 0.986 158 T CB 1.374 70.185 68.868 -0.095 0.000 1.021 158 T HN 0.627 nan 8.240 nan 0.000 0.458 159 W N 0.982 121.911 121.300 -0.619 0.000 3.213 159 W HA 0.701 5.353 4.660 -0.013 0.000 0.318 159 W C -1.312 174.783 176.519 -0.708 0.000 1.248 159 W CA -1.275 55.495 57.345 -0.959 0.000 1.187 159 W CB 0.217 28.607 29.460 -1.784 0.000 1.403 159 W HN 0.993 nan 8.180 nan 0.000 0.556 160 c N 0.799 119.144 118.600 -0.425 0.000 3.292 160 c HA 0.994 5.554 4.570 -0.015 0.000 0.338 160 c C 0.306 174.498 174.090 0.170 0.000 1.323 160 c CA 0.004 56.212 56.329 -0.202 0.000 1.232 160 c CB 1.382 43.748 42.510 -0.239 0.000 1.517 160 c HN 1.536 nan 8.230 nan 0.000 0.470 161 G N -0.012 108.997 108.800 0.348 0.000 3.122 161 G HA2 0.802 4.753 3.960 -0.015 0.000 0.180 161 G HA3 0.802 4.753 3.960 -0.015 0.000 0.180 161 G C -1.404 173.606 174.900 0.183 0.000 1.279 161 G CA -0.514 44.758 45.100 0.287 0.000 0.987 161 G HN 0.948 nan 8.290 nan 0.000 0.589 162 E N -1.169 119.117 120.200 0.142 0.000 2.308 162 E HA 0.301 4.642 4.350 -0.015 0.000 0.275 162 E C -1.571 175.106 176.600 0.129 0.000 0.890 162 E CA -0.746 55.737 56.400 0.138 0.000 0.754 162 E CB 2.728 32.483 29.700 0.091 0.000 1.207 162 E HN 0.277 nan 8.360 nan 0.000 0.426 163 F N 3.467 123.431 119.950 0.024 0.000 2.571 163 F HA -0.008 4.513 4.527 -0.009 0.000 0.390 163 F C 0.798 176.625 175.800 0.046 0.000 1.043 163 F CA 0.545 58.578 58.000 0.055 0.000 1.164 163 F CB -0.108 38.952 39.000 0.099 0.000 1.049 163 F HN 0.626 nan 8.300 nan 0.000 0.552 164 D N 3.150 123.085 120.400 -0.776 0.000 2.945 164 D HA -0.239 4.392 4.640 -0.015 0.000 0.225 164 D C -0.270 175.857 176.300 -0.287 0.000 1.158 164 D CA 1.481 55.091 54.000 -0.650 0.000 0.805 164 D CB -1.111 39.126 40.800 -0.938 0.000 1.098 164 D HN 0.678 nan 8.370 nan 0.000 0.426 165 T N -2.024 112.428 114.554 -0.169 0.000 2.916 165 T HA 0.547 4.888 4.350 -0.015 0.000 0.292 165 T C 1.044 175.703 174.700 -0.068 0.000 1.064 165 T CA 0.137 62.184 62.100 -0.088 0.000 1.011 165 T CB 1.415 70.261 68.868 -0.037 0.000 1.152 165 T HN -0.037 nan 8.240 nan 0.000 0.510 166 S N 1.087 116.759 115.700 -0.045 0.000 2.631 166 S HA 0.294 4.755 4.470 -0.015 0.000 0.217 166 S C 0.461 175.058 174.600 -0.005 0.000 0.958 166 S CA -0.193 57.982 58.200 -0.041 0.000 0.920 166 S CB -0.276 62.903 63.200 -0.035 0.000 0.776 166 S HN 0.493 nan 8.310 nan 0.000 0.517 167 K N 1.097 121.510 120.400 0.021 0.000 2.118 167 K HA 0.466 4.776 4.320 -0.015 0.000 0.267 167 K C -0.374 176.270 176.600 0.073 0.000 0.991 167 K CA -0.537 55.790 56.287 0.067 0.000 0.916 167 K CB 1.085 33.631 32.500 0.077 0.000 1.041 167 K HN 0.245 nan 8.250 nan 0.000 0.455 168 I N 2.115 122.733 120.570 0.080 0.000 2.519 168 I HA -0.008 4.153 4.170 -0.015 0.000 0.287 168 I C 0.468 176.495 176.117 -0.149 0.000 1.047 168 I CA -0.429 60.848 61.300 -0.038 0.000 1.381 168 I CB 0.700 38.587 38.000 -0.189 0.000 1.417 168 I HN 0.477 nan 8.210 nan 0.000 0.540 169 N N 5.409 124.032 118.700 -0.129 0.000 2.437 169 N HA 0.116 4.847 4.740 -0.015 0.000 0.243 169 N C -0.101 175.329 175.510 -0.133 0.000 1.041 169 N CA 0.062 53.088 53.050 -0.041 0.000 0.940 169 N CB 0.389 38.928 38.487 0.087 0.000 1.133 169 N HN 0.385 nan 8.380 nan 0.000 0.506 170 Y N 1.213 121.568 120.300 0.092 0.000 2.490 170 Y HA 0.141 4.682 4.550 -0.015 0.000 0.281 170 Y C 1.997 177.936 175.900 0.065 0.000 1.174 170 Y CA 0.197 58.342 58.100 0.075 0.000 1.295 170 Y CB 0.587 39.092 38.460 0.076 0.000 1.062 170 Y HN 0.537 nan 8.280 nan 0.000 0.522 171 Q N -0.319 119.590 119.800 0.182 0.000 2.304 171 Q HA 0.096 4.426 4.340 -0.015 0.000 0.204 171 Q C 0.382 176.453 176.000 0.118 0.000 0.936 171 Q CA 0.917 56.800 55.803 0.132 0.000 0.878 171 Q CB 0.650 29.445 28.738 0.096 0.000 0.983 171 Q HN 0.373 nan 8.270 nan 0.000 0.516 172 S N -1.694 114.091 115.700 0.142 0.000 2.567 172 S HA 0.560 5.021 4.470 -0.015 0.000 0.270 172 S C -1.084 173.664 174.600 0.248 0.000 1.152 172 S CA -1.002 57.305 58.200 0.177 0.000 0.835 172 S CB 1.758 65.076 63.200 0.197 0.000 1.115 172 S HN 0.172 nan 8.310 nan 0.000 0.459 173 c N 1.287 119.973 118.600 0.143 0.000 3.090 173 c HA 0.757 5.318 4.570 -0.015 0.000 0.305 173 c C -2.788 171.163 174.090 -0.232 0.000 1.292 173 c CA -1.267 54.985 56.329 -0.128 0.000 1.482 173 c CB 1.766 44.144 42.510 -0.220 0.000 1.897 173 c HN 0.785 nan 8.230 nan 0.000 0.469 174 P HA 0.121 nan 4.420 nan 0.000 0.265 174 P C -1.012 176.181 177.300 -0.178 0.000 1.193 174 P CA 0.490 63.284 63.100 -0.511 0.000 0.765 174 P CB 0.337 31.565 31.700 -0.787 0.000 0.823 175 D N 1.878 122.260 120.400 -0.030 0.000 2.256 175 D HA 0.064 4.695 4.640 -0.015 0.000 0.250 175 D C 0.725 177.063 176.300 0.063 0.000 1.093 175 D CA -0.382 53.642 54.000 0.039 0.000 0.882 175 D CB 0.449 41.293 40.800 0.074 0.000 1.185 175 D HN 0.362 nan 8.370 nan 0.000 0.437 176 W N 4.736 125.993 121.300 -0.073 0.000 2.342 176 W HA -0.143 4.515 4.660 -0.004 0.000 0.297 176 W C 1.955 178.451 176.519 -0.039 0.000 1.213 176 W CA 1.153 58.460 57.345 -0.063 0.000 1.251 176 W CB 0.113 29.541 29.460 -0.053 0.000 1.136 176 W HN 0.496 nan 8.180 nan 0.000 0.526 177 R N 0.198 120.742 120.500 0.073 0.000 2.105 177 R HA 0.012 4.343 4.340 -0.015 0.000 0.214 177 R C 2.142 178.377 176.300 -0.109 0.000 1.091 177 R CA 1.114 57.138 56.100 -0.127 0.000 1.007 177 R CB -0.306 30.071 30.300 0.127 0.000 0.912 177 R HN 0.051 nan 8.270 nan 0.000 0.450 178 K N -0.327 120.066 120.400 -0.012 0.000 2.243 178 K HA -0.001 4.310 4.320 -0.015 0.000 0.201 178 K C 0.705 177.313 176.600 0.014 0.000 1.051 178 K CA 1.010 57.302 56.287 0.007 0.000 0.970 178 K CB 0.311 32.841 32.500 0.050 0.000 0.755 178 K HN 0.236 nan 8.250 nan 0.000 0.465 179 D N -0.630 119.773 120.400 0.006 0.000 2.999 179 D HA 0.073 4.704 4.640 -0.015 0.000 0.273 179 D C 0.594 176.865 176.300 -0.048 0.000 1.485 179 D CA 0.605 54.636 54.000 0.051 0.000 1.101 179 D CB 0.418 41.281 40.800 0.105 0.000 1.109 179 D HN 0.235 nan 8.370 nan 0.000 0.368 180 c N -0.159 118.358 118.600 -0.138 0.000 3.241 180 c HA 0.547 5.107 4.570 -0.015 0.000 0.348 180 c C 1.327 175.283 174.090 -0.223 0.000 1.180 180 c CA -0.454 55.767 56.329 -0.180 0.000 1.273 180 c CB 1.092 43.527 42.510 -0.125 0.000 1.620 180 c HN 0.332 nan 8.230 nan 0.000 0.510 181 S N 0.536 116.065 115.700 -0.285 0.000 2.470 181 S HA -0.013 4.448 4.470 -0.015 0.000 0.225 181 S C 0.499 175.120 174.600 0.035 0.000 1.006 181 S CA 0.626 58.682 58.200 -0.240 0.000 0.934 181 S CB -0.473 62.494 63.200 -0.387 0.000 0.778 181 S HN 0.816 nan 8.310 nan 0.000 0.517 182 N N 3.876 122.566 118.700 -0.016 0.000 3.259 182 N HA 0.204 4.935 4.740 -0.015 0.000 0.308 182 N C -0.704 174.819 175.510 0.021 0.000 1.334 182 N CA -0.038 53.033 53.050 0.035 0.000 1.202 182 N CB -0.240 38.263 38.487 0.025 0.000 1.485 182 N HN 0.770 nan 8.380 nan 0.000 0.549 183 N N -1.637 117.068 118.700 0.008 0.000 2.477 183 N HA 0.447 5.178 4.740 -0.015 0.000 0.284 183 N C -2.165 173.330 175.510 -0.026 0.000 1.182 183 N CA -1.623 51.381 53.050 -0.077 0.000 0.949 183 N CB 0.972 39.343 38.487 -0.193 0.000 1.204 183 N HN -0.241 nan 8.380 nan 0.000 0.526 184 P HA -0.172 nan 4.420 nan 0.000 0.216 184 P C 1.141 178.365 177.300 -0.127 0.000 1.153 184 P CA 0.932 64.042 63.100 0.017 0.000 0.858 184 P CB 0.186 31.751 31.700 -0.225 0.000 0.789 185 V N -0.533 119.012 119.914 -0.615 0.000 2.283 185 V HA -0.194 3.916 4.120 -0.015 0.000 0.243 185 V C 2.366 178.451 176.094 -0.016 0.000 1.039 185 V CA 2.342 64.241 62.300 -0.668 0.000 1.016 185 V CB -1.405 29.970 31.823 -0.747 0.000 0.650 185 V HN 0.133 nan 8.190 nan 0.000 0.449 186 S N -0.045 115.678 115.700 0.038 0.000 2.368 186 S HA -0.159 4.302 4.470 -0.015 0.000 0.225 186 S C 1.996 176.701 174.600 0.175 0.000 1.030 186 S CA 1.491 59.785 58.200 0.157 0.000 0.999 186 S CB -0.216 63.118 63.200 0.222 0.000 0.844 186 S HN 0.368 nan 8.310 nan 0.000 0.459 187 V N 1.383 121.399 119.914 0.171 0.000 2.358 187 V HA -0.130 3.981 4.120 -0.015 0.000 0.246 187 V C 1.845 177.970 176.094 0.051 0.000 1.047 187 V CA 1.673 64.080 62.300 0.179 0.000 1.035 187 V CB -0.772 31.222 31.823 0.285 0.000 0.658 187 V HN 0.500 nan 8.190 nan 0.000 0.452 188 F N 0.117 119.924 119.950 -0.238 0.000 2.065 188 F HA -0.260 4.257 4.527 -0.016 0.000 0.298 188 F C 2.049 177.587 175.800 -0.437 0.000 1.112 188 F CA 2.034 59.586 58.000 -0.747 0.000 1.212 188 F CB -0.439 38.150 39.000 -0.685 0.000 0.975 188 F HN 0.164 nan 8.300 nan 0.000 0.476 189 W N 0.823 122.121 121.300 -0.002 0.000 2.388 189 W HA -0.104 4.546 4.660 -0.017 0.000 0.294 189 W C 2.649 179.063 176.519 -0.175 0.000 1.212 189 W CA 1.264 58.556 57.345 -0.089 0.000 1.271 189 W CB -0.442 29.048 29.460 0.050 0.000 1.126 189 W HN -0.032 nan 8.180 nan 0.000 0.535 190 K N -0.063 120.389 120.400 0.087 0.000 2.057 190 K HA -0.163 4.148 4.320 -0.015 0.000 0.207 190 K C 1.761 178.336 176.600 -0.042 0.000 1.049 190 K CA 2.010 58.315 56.287 0.030 0.000 0.931 190 K CB -0.319 32.213 32.500 0.054 0.000 0.714 190 K HN -0.020 nan 8.250 nan 0.000 0.440 191 T N 0.755 115.225 114.554 -0.139 0.000 2.770 191 T HA -0.099 4.242 4.350 -0.015 0.000 0.263 191 T C 1.853 176.423 174.700 -0.217 0.000 1.039 191 T CA 1.455 63.458 62.100 -0.163 0.000 1.142 191 T CB -0.181 68.569 68.868 -0.197 0.000 0.868 191 T HN 0.288 nan 8.240 nan 0.000 0.435 192 V N 0.290 119.959 119.914 -0.409 0.000 2.548 192 V HA -0.057 4.054 4.120 -0.015 0.000 0.249 192 V C 2.328 178.372 176.094 -0.082 0.000 1.055 192 V CA 1.647 63.737 62.300 -0.350 0.000 1.065 192 V CB -1.081 30.336 31.823 -0.676 0.000 0.681 192 V HN 0.305 nan 8.190 nan 0.000 0.462 193 S N 0.242 115.935 115.700 -0.012 0.000 2.368 193 S HA -0.105 4.356 4.470 -0.015 0.000 0.224 193 S C 2.050 176.713 174.600 0.106 0.000 1.029 193 S CA 1.752 60.011 58.200 0.099 0.000 0.988 193 S CB -0.464 62.784 63.200 0.080 0.000 0.838 193 S HN 0.695 nan 8.310 nan 0.000 0.462 194 R N 1.342 121.867 120.500 0.040 0.000 2.080 194 R HA -0.073 4.257 4.340 -0.015 0.000 0.236 194 R C 2.507 178.833 176.300 0.045 0.000 1.137 194 R CA 1.571 57.691 56.100 0.033 0.000 0.943 194 R CB -0.193 30.112 30.300 0.009 0.000 0.846 194 R HN 0.244 nan 8.270 nan 0.000 0.431 195 R N -0.679 119.843 120.500 0.038 0.000 2.091 195 R HA -0.187 4.143 4.340 -0.015 0.000 0.238 195 R C 2.126 178.491 176.300 0.109 0.000 1.136 195 R CA 1.888 58.016 56.100 0.046 0.000 0.959 195 R CB -0.462 29.848 30.300 0.017 0.000 0.856 195 R HN 0.236 nan 8.270 nan 0.000 0.437 196 F N 0.833 120.772 119.950 -0.018 0.000 2.069 196 F HA -0.154 4.363 4.527 -0.016 0.000 0.298 196 F C 2.177 177.985 175.800 0.013 0.000 1.113 196 F CA 1.636 59.641 58.000 0.009 0.000 1.214 196 F CB -0.723 38.302 39.000 0.040 0.000 0.978 196 F HN 0.143 nan 8.300 nan 0.000 0.474 197 A N -0.319 122.539 122.820 0.064 0.000 1.933 197 A HA -0.198 4.113 4.320 -0.015 0.000 0.218 197 A C 2.116 179.656 177.584 -0.072 0.000 1.175 197 A CA 1.776 53.791 52.037 -0.037 0.000 0.628 197 A CB -0.866 18.145 19.000 0.019 0.000 0.814 197 A HN 0.536 nan 8.150 nan 0.000 0.444 198 E N -0.478 119.701 120.200 -0.036 0.000 2.204 198 E HA -0.069 4.272 4.350 -0.015 0.000 0.195 198 E C 2.003 178.566 176.600 -0.062 0.000 0.990 198 E CA 0.803 57.180 56.400 -0.039 0.000 0.821 198 E CB -0.184 29.507 29.700 -0.016 0.000 0.750 198 E HN 0.636 nan 8.360 nan 0.000 0.477 199 A N 1.067 123.833 122.820 -0.091 0.000 2.132 199 A HA 0.302 4.613 4.320 -0.015 0.000 0.213 199 A C 1.220 178.714 177.584 -0.150 0.000 1.154 199 A CA 0.348 52.321 52.037 -0.107 0.000 0.753 199 A CB 0.060 19.001 19.000 -0.099 0.000 0.826 199 A HN 0.206 nan 8.150 nan 0.000 0.469 200 A N -0.417 122.287 122.820 -0.194 0.000 2.445 200 A HA 0.460 4.771 4.320 -0.015 0.000 0.242 200 A C 0.470 177.982 177.584 -0.119 0.000 1.075 200 A CA 0.366 52.284 52.037 -0.198 0.000 0.777 200 A CB -0.501 18.369 19.000 -0.217 0.000 1.013 200 A HN 1.458 nan 8.150 nan 0.000 0.493 201 c N 0.375 118.916 118.600 -0.100 0.000 3.291 201 c HA 0.839 5.400 4.570 -0.015 0.000 0.316 201 c C 0.105 174.160 174.090 -0.059 0.000 1.391 201 c CA -0.024 56.264 56.329 -0.069 0.000 1.394 201 c CB 0.851 43.328 42.510 -0.054 0.000 1.744 201 c HN 1.078 nan 8.230 nan 0.000 0.461 202 D N 0.269 120.641 120.400 -0.048 0.000 3.996 202 D HA -0.213 4.418 4.640 -0.015 0.000 0.140 202 D C -0.146 176.111 176.300 -0.072 0.000 0.829 202 D CA 1.817 55.792 54.000 -0.042 0.000 1.111 202 D CB -1.391 39.397 40.800 -0.019 0.000 0.516 202 D HN 0.935 nan 8.370 nan 0.000 0.517 203 V N 1.531 121.393 119.914 -0.087 0.000 2.383 203 V HA 0.456 4.567 4.120 -0.015 0.000 0.275 203 V C 0.399 176.329 176.094 -0.274 0.000 1.036 203 V CA -0.579 61.602 62.300 -0.198 0.000 0.889 203 V CB 1.526 33.222 31.823 -0.211 0.000 0.985 203 V HN 0.293 nan 8.190 nan 0.000 0.459 204 V N 5.007 124.739 119.914 -0.303 0.000 2.435 204 V HA 0.450 4.561 4.120 -0.015 0.000 0.290 204 V C -0.423 175.430 176.094 -0.402 0.000 1.030 204 V CA -0.676 61.480 62.300 -0.240 0.000 0.881 204 V CB 1.475 33.224 31.823 -0.125 0.000 0.983 204 V HN 0.917 nan 8.190 nan 0.000 0.445 205 H N 1.974 120.901 119.070 -0.237 0.000 2.499 205 H HA 0.750 5.297 4.556 -0.015 0.000 0.340 205 H C -0.549 174.510 175.328 -0.449 0.000 1.148 205 H CA -0.500 55.246 56.048 -0.503 0.000 1.215 205 H CB 2.069 31.309 29.762 -0.869 0.000 1.529 205 H HN 0.482 nan 8.280 nan 0.000 0.510 206 V N 4.008 123.674 119.914 -0.413 0.000 2.638 206 V HA 0.330 4.441 4.120 -0.015 0.000 0.306 206 V C -0.860 175.024 176.094 -0.350 0.000 1.052 206 V CA -0.794 61.276 62.300 -0.383 0.000 0.885 206 V CB 1.616 33.110 31.823 -0.549 0.000 0.999 206 V HN 0.786 nan 8.190 nan 0.000 0.424 207 M N 6.928 126.404 119.600 -0.207 0.000 2.144 207 M HA 0.568 5.039 4.480 -0.015 0.000 0.356 207 M C -1.479 174.795 176.300 -0.044 0.000 1.217 207 M CA -0.264 55.002 55.300 -0.056 0.000 1.087 207 M CB 0.831 33.453 32.600 0.038 0.000 1.609 207 M HN 0.594 nan 8.290 nan 0.000 0.467 208 L N 3.041 124.250 121.223 -0.023 0.000 2.362 208 L HA 0.437 4.768 4.340 -0.015 0.000 0.271 208 L C -0.698 176.174 176.870 0.003 0.000 1.002 208 L CA -1.005 53.831 54.840 -0.007 0.000 0.818 208 L CB 1.992 44.059 42.059 0.014 0.000 1.298 208 L HN 0.547 nan 8.230 nan 0.000 0.420 209 D N 1.264 121.669 120.400 0.009 0.000 2.365 209 D HA 0.198 4.829 4.640 -0.015 0.000 0.237 209 D C 0.988 177.268 176.300 -0.033 0.000 1.190 209 D CA -0.101 53.893 54.000 -0.009 0.000 0.867 209 D CB 1.741 42.541 40.800 0.000 0.000 1.050 209 D HN 0.627 nan 8.370 nan 0.000 0.491 210 G N 2.006 110.760 108.800 -0.076 0.000 2.744 210 G HA2 -0.115 3.836 3.960 -0.015 0.000 0.211 210 G HA3 -0.115 3.836 3.960 -0.015 0.000 0.211 210 G C 1.039 175.857 174.900 -0.137 0.000 1.143 210 G CA 0.470 45.481 45.100 -0.149 0.000 0.788 210 G HN 0.491 nan 8.290 nan 0.000 0.534 211 S N -0.319 115.334 115.700 -0.078 0.000 2.597 211 S HA 0.371 4.832 4.470 -0.015 0.000 0.224 211 S C 0.763 175.345 174.600 -0.029 0.000 0.955 211 S CA -0.606 57.565 58.200 -0.048 0.000 0.933 211 S CB 0.516 63.702 63.200 -0.024 0.000 0.788 211 S HN 0.028 nan 8.310 nan 0.000 0.488 212 R N 2.254 122.737 120.500 -0.028 0.000 2.459 212 R HA 0.334 4.665 4.340 -0.015 0.000 0.281 212 R C 1.153 177.444 176.300 -0.015 0.000 1.050 212 R CA 0.163 56.253 56.100 -0.017 0.000 1.055 212 R CB 1.116 31.410 30.300 -0.011 0.000 1.045 212 R HN 0.460 nan 8.270 nan 0.000 0.495 213 S N 0.720 116.415 115.700 -0.010 0.000 2.650 213 S HA 0.091 4.552 4.470 -0.015 0.000 0.219 213 S C 0.396 174.995 174.600 -0.002 0.000 0.960 213 S CA 0.335 58.532 58.200 -0.005 0.000 0.925 213 S CB 0.133 63.331 63.200 -0.003 0.000 0.775 213 S HN 0.436 nan 8.310 nan 0.000 0.525 214 K N 0.962 121.359 120.400 -0.005 0.000 2.895 214 K HA 0.426 4.737 4.320 -0.015 0.000 0.191 214 K C 0.147 176.751 176.600 0.007 0.000 1.117 214 K CA -0.147 56.137 56.287 -0.006 0.000 0.988 214 K CB 0.626 33.105 32.500 -0.034 0.000 1.181 214 K HN 0.219 nan 8.250 nan 0.000 0.598 215 I N 0.756 121.350 120.570 0.040 0.000 2.179 215 I HA -0.171 3.989 4.170 -0.015 0.000 0.242 215 I C 0.849 177.053 176.117 0.146 0.000 1.088 215 I CA 1.363 62.702 61.300 0.065 0.000 1.357 215 I CB -0.038 37.997 38.000 0.058 0.000 1.051 215 I HN 0.296 nan 8.210 nan 0.000 0.409 216 F N 2.227 122.198 119.950 0.034 0.000 2.427 216 F HA 0.403 4.921 4.527 -0.014 0.000 0.346 216 F C -0.518 175.310 175.800 0.048 0.000 1.120 216 F CA -1.261 56.781 58.000 0.070 0.000 1.033 216 F CB 0.744 39.791 39.000 0.079 0.000 1.126 216 F HN -0.136 nan 8.300 nan 0.000 0.462 217 D N 5.525 125.509 120.400 -0.693 0.000 2.425 217 D HA 0.184 4.815 4.640 -0.015 0.000 0.240 217 D C 0.689 176.430 176.300 -0.932 0.000 1.080 217 D CA -0.381 53.257 54.000 -0.602 0.000 0.836 217 D CB 1.548 42.178 40.800 -0.283 0.000 1.125 217 D HN 0.651 nan 8.370 nan 0.000 0.525 218 K N 2.290 122.248 120.400 -0.736 0.000 2.281 218 K HA -0.124 4.186 4.320 -0.015 0.000 0.203 218 K C -0.111 176.343 176.600 -0.242 0.000 1.046 218 K CA 1.052 57.068 56.287 -0.451 0.000 0.938 218 K CB 0.327 32.753 32.500 -0.122 0.000 0.737 218 K HN 0.470 nan 8.250 nan 0.000 0.458 219 D N -0.065 120.200 120.400 -0.225 0.000 2.398 219 D HA -0.007 4.624 4.640 -0.015 0.000 0.210 219 D C 0.600 176.795 176.300 -0.174 0.000 1.094 219 D CA 0.098 54.023 54.000 -0.125 0.000 0.839 219 D CB 0.461 41.224 40.800 -0.062 0.000 0.963 219 D HN 0.172 nan 8.370 nan 0.000 0.506 220 S N -0.854 114.719 115.700 -0.212 0.000 2.617 220 S HA 0.121 4.582 4.470 -0.015 0.000 0.259 220 S C 1.512 176.011 174.600 -0.169 0.000 1.301 220 S CA -0.233 57.846 58.200 -0.202 0.000 0.984 220 S CB 1.238 64.345 63.200 -0.154 0.000 0.954 220 S HN -0.070 nan 8.310 nan 0.000 0.572 221 T N 0.684 115.128 114.554 -0.183 0.000 2.746 221 T HA -0.067 4.274 4.350 -0.015 0.000 0.267 221 T C 1.256 175.915 174.700 -0.070 0.000 1.039 221 T CA 1.606 63.621 62.100 -0.142 0.000 1.142 221 T CB -0.640 68.117 68.868 -0.185 0.000 0.866 221 T HN 0.585 nan 8.240 nan 0.000 0.444 222 F N 2.195 122.036 119.950 -0.182 0.000 2.095 222 F HA -0.008 4.510 4.527 -0.015 0.000 0.298 222 F C 2.376 178.185 175.800 0.015 0.000 1.104 222 F CA 1.455 59.397 58.000 -0.096 0.000 1.232 222 F CB -0.919 38.028 39.000 -0.087 0.000 0.987 222 F HN 0.157 nan 8.300 nan 0.000 0.475 223 G N -1.116 107.588 108.800 -0.161 0.000 2.408 223 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.217 223 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.217 223 G C 1.627 176.502 174.900 -0.042 0.000 1.150 223 G CA 1.045 46.042 45.100 -0.171 0.000 0.776 223 G HN 0.531 nan 8.290 nan 0.000 0.542 224 S N -1.150 114.537 115.700 -0.023 0.000 2.492 224 S HA 0.241 4.702 4.470 -0.015 0.000 0.218 224 S C 1.761 176.429 174.600 0.113 0.000 1.016 224 S CA 0.786 59.031 58.200 0.076 0.000 0.916 224 S CB 0.598 63.798 63.200 0.001 0.000 0.791 224 S HN 0.080 nan 8.310 nan 0.000 0.513 225 V N 1.148 121.086 119.914 0.039 0.000 2.948 225 V HA 0.206 4.317 4.120 -0.015 0.000 0.234 225 V C 2.326 178.421 176.094 0.002 0.000 1.205 225 V CA 0.661 62.980 62.300 0.032 0.000 1.234 225 V CB -0.241 31.587 31.823 0.008 0.000 1.020 225 V HN 0.312 nan 8.190 nan 0.000 0.491 226 E N 0.513 120.667 120.200 -0.077 0.000 2.046 226 E HA -0.136 4.205 4.350 -0.015 0.000 0.190 226 E C 2.222 178.683 176.600 -0.231 0.000 0.982 226 E CA 1.410 57.751 56.400 -0.098 0.000 0.800 226 E CB -0.141 29.567 29.700 0.014 0.000 0.756 226 E HN 0.335 nan 8.360 nan 0.000 0.449 227 V N 1.801 121.406 119.914 -0.516 0.000 2.324 227 V HA -0.255 3.856 4.120 -0.015 0.000 0.250 227 V C 1.967 177.789 176.094 -0.453 0.000 1.060 227 V CA 1.828 63.763 62.300 -0.608 0.000 1.042 227 V CB -0.642 30.670 31.823 -0.851 0.000 0.650 227 V HN 0.371 nan 8.190 nan 0.000 0.450 228 H N -0.588 118.395 119.070 -0.146 0.000 2.555 228 H HA 0.075 4.622 4.556 -0.014 0.000 0.269 228 H C 1.253 176.540 175.328 -0.069 0.000 0.988 228 H CA 0.920 56.913 56.048 -0.092 0.000 1.178 228 H CB -0.092 29.627 29.762 -0.073 0.000 1.373 228 H HN 0.516 nan 8.280 nan 0.000 0.588 229 N N 0.149 118.849 118.700 0.000 0.000 2.187 229 N HA 0.134 4.865 4.740 -0.015 0.000 0.212 229 N C -0.348 175.143 175.510 -0.032 0.000 1.152 229 N CA -0.112 52.936 53.050 -0.004 0.000 0.872 229 N CB 0.840 39.330 38.487 0.006 0.000 1.025 229 N HN 0.064 nan 8.380 nan 0.000 0.514 230 L N 1.718 122.907 121.223 -0.058 0.000 2.418 230 L HA 0.148 4.479 4.340 -0.015 0.000 0.274 230 L C 0.135 176.976 176.870 -0.049 0.000 1.135 230 L CA 0.138 54.942 54.840 -0.061 0.000 0.870 230 L CB 0.504 42.518 42.059 -0.075 0.000 1.154 230 L HN 0.094 nan 8.230 nan 0.000 0.462 231 Q N 5.961 125.735 119.800 -0.044 0.000 2.331 231 Q HA 0.199 4.530 4.340 -0.015 0.000 0.257 231 Q C -1.469 174.511 176.000 -0.034 0.000 0.957 231 Q CA -1.897 53.886 55.803 -0.034 0.000 0.923 231 Q CB 1.714 30.433 28.738 -0.032 0.000 1.212 231 Q HN 0.393 nan 8.270 nan 0.000 0.443 232 P HA -0.207 nan 4.420 nan 0.000 0.219 232 P C 0.102 177.388 177.300 -0.023 0.000 1.146 232 P CA 1.307 64.392 63.100 -0.026 0.000 0.808 232 P CB 0.429 32.116 31.700 -0.021 0.000 0.779 233 E N -0.056 120.131 120.200 -0.022 0.000 2.338 233 E HA -0.096 4.245 4.350 -0.015 0.000 0.197 233 E C 1.842 178.428 176.600 -0.023 0.000 1.007 233 E CA 1.033 57.421 56.400 -0.020 0.000 0.849 233 E CB -0.341 29.349 29.700 -0.018 0.000 0.774 233 E HN 0.390 nan 8.360 nan 0.000 0.506 234 K N -0.343 120.039 120.400 -0.029 0.000 2.380 234 K HA 0.212 4.523 4.320 -0.015 0.000 0.200 234 K C -0.035 176.542 176.600 -0.039 0.000 1.201 234 K CA 0.113 56.379 56.287 -0.034 0.000 0.916 234 K CB 1.069 33.544 32.500 -0.042 0.000 1.187 234 K HN -0.108 nan 8.250 nan 0.000 0.498 235 V N 4.420 124.308 119.914 -0.043 0.000 2.406 235 V HA 0.044 4.155 4.120 -0.015 0.000 0.272 235 V C 1.089 177.159 176.094 -0.041 0.000 1.043 235 V CA -0.201 62.069 62.300 -0.050 0.000 0.915 235 V CB 1.433 33.222 31.823 -0.057 0.000 0.988 235 V HN 0.289 nan 8.190 nan 0.000 0.466 236 Q N 2.778 122.552 119.800 -0.043 0.000 2.259 236 Q HA 0.138 4.469 4.340 -0.015 0.000 0.201 236 Q C 0.118 176.095 176.000 -0.038 0.000 0.938 236 Q CA 0.630 56.412 55.803 -0.034 0.000 0.872 236 Q CB 0.373 29.095 28.738 -0.027 0.000 0.971 236 Q HN 0.651 nan 8.270 nan 0.000 0.494 237 T N 1.586 116.102 114.554 -0.063 0.000 2.952 237 T HA 0.473 4.814 4.350 -0.015 0.000 0.305 237 T C -1.439 173.195 174.700 -0.110 0.000 1.064 237 T CA -0.664 61.389 62.100 -0.077 0.000 1.008 237 T CB 2.095 70.901 68.868 -0.102 0.000 1.078 237 T HN 0.088 nan 8.240 nan 0.000 0.459 238 L N 2.934 124.120 121.223 -0.062 0.000 2.264 238 L HA 0.596 4.927 4.340 -0.015 0.000 0.289 238 L C -0.007 176.739 176.870 -0.206 0.000 1.044 238 L CA -0.191 54.605 54.840 -0.073 0.000 0.807 238 L CB 0.859 42.978 42.059 0.100 0.000 1.192 238 L HN 0.732 nan 8.230 nan 0.000 0.425 239 E N 4.598 124.607 120.200 -0.318 0.000 2.129 239 E HA 0.680 5.021 4.350 -0.015 0.000 0.268 239 E C -1.314 175.087 176.600 -0.333 0.000 0.900 239 E CA -0.820 55.369 56.400 -0.353 0.000 0.755 239 E CB 1.400 30.970 29.700 -0.217 0.000 1.117 239 E HN 0.796 nan 8.360 nan 0.000 0.410 240 A N 4.721 127.353 122.820 -0.314 0.000 2.301 240 A HA 0.470 4.781 4.320 -0.015 0.000 0.312 240 A C -1.349 176.255 177.584 0.034 0.000 1.182 240 A CA -0.634 51.313 52.037 -0.149 0.000 0.826 240 A CB 0.475 19.495 19.000 0.034 0.000 1.134 240 A HN 0.625 nan 8.150 nan 0.000 0.501 241 W N 2.704 123.926 121.300 -0.130 0.000 2.296 241 W HA 0.469 5.120 4.660 -0.015 0.000 0.316 241 W C -0.876 175.536 176.519 -0.178 0.000 1.022 241 W CA -1.149 56.081 57.345 -0.192 0.000 1.324 241 W CB 1.071 30.364 29.460 -0.279 0.000 1.227 241 W HN 0.338 nan 8.180 nan 0.000 0.409 242 V N 6.554 126.494 119.914 0.044 0.000 2.368 242 V HA 0.182 4.292 4.120 -0.015 0.000 0.266 242 V C 0.415 176.479 176.094 -0.051 0.000 1.045 242 V CA -0.608 61.681 62.300 -0.017 0.000 0.899 242 V CB 0.357 32.161 31.823 -0.032 0.000 1.006 242 V HN 0.119 nan 8.190 nan 0.000 0.470 243 I N 4.732 125.272 120.570 -0.049 0.000 2.337 243 I HA 0.287 4.448 4.170 -0.015 0.000 0.291 243 I C 0.501 176.613 176.117 -0.008 0.000 1.046 243 I CA -0.436 60.843 61.300 -0.036 0.000 1.324 243 I CB -0.076 37.904 38.000 -0.034 0.000 1.409 243 I HN 0.556 nan 8.210 nan 0.000 0.494 244 H N 3.988 122.981 119.070 -0.127 0.000 2.732 244 H HA 0.443 4.990 4.556 -0.015 0.000 0.351 244 H C 1.119 176.434 175.328 -0.022 0.000 1.090 244 H CA 0.244 56.253 56.048 -0.066 0.000 1.431 244 H CB 0.890 30.623 29.762 -0.048 0.000 1.447 244 H HN 0.805 nan 8.280 nan 0.000 0.582 245 G N 1.170 110.014 108.800 0.073 0.000 4.399 245 G HA2 0.312 4.262 3.960 -0.015 0.000 0.268 245 G HA3 0.312 4.262 3.960 -0.015 0.000 0.268 245 G C 0.329 175.255 174.900 0.044 0.000 1.038 245 G CA 0.235 45.364 45.100 0.049 0.000 0.811 245 G HN 0.857 nan 8.290 nan 0.000 0.408 246 G N -0.130 108.707 108.800 0.061 0.000 2.454 246 G HA2 0.566 4.516 3.960 -0.015 0.000 0.329 246 G HA3 0.566 4.516 3.960 -0.015 0.000 0.329 246 G C -0.186 174.752 174.900 0.063 0.000 1.177 246 G CA -0.897 44.234 45.100 0.050 0.000 0.951 246 G HN 0.214 nan 8.290 nan 0.000 0.485 247 R N 0.275 120.803 120.500 0.046 0.000 2.740 247 R HA 0.182 4.513 4.340 -0.015 0.000 0.263 247 R C 0.344 176.675 176.300 0.052 0.000 0.997 247 R CA 0.805 56.931 56.100 0.043 0.000 1.108 247 R CB 0.143 30.461 30.300 0.031 0.000 0.969 247 R HN 0.801 nan 8.270 nan 0.000 0.431 248 E N 0.367 120.593 120.200 0.045 0.000 9.238 248 E HA -0.191 4.150 4.350 -0.015 0.000 0.434 248 E C -0.972 175.661 176.600 0.055 0.000 1.429 248 E CA 1.359 57.783 56.400 0.040 0.000 2.485 248 E CB -0.102 29.618 29.700 0.033 0.000 1.045 248 E HN 0.700 nan 8.360 nan 0.000 0.377 249 D N -0.118 120.303 120.400 0.034 0.000 2.335 249 D HA 0.318 4.949 4.640 -0.015 0.000 0.236 249 D C 0.376 176.732 176.300 0.093 0.000 1.297 249 D CA 0.387 54.403 54.000 0.027 0.000 0.906 249 D CB 0.740 41.522 40.800 -0.030 0.000 1.164 249 D HN 0.327 nan 8.370 nan 0.000 0.469 250 S N -1.668 114.110 115.700 0.129 0.000 2.776 250 S HA 0.561 5.022 4.470 -0.015 0.000 0.292 250 S C -0.998 173.775 174.600 0.289 0.000 1.187 250 S CA -0.831 57.530 58.200 0.269 0.000 0.834 250 S CB 1.286 64.821 63.200 0.557 0.000 1.199 250 S HN 0.402 nan 8.310 nan 0.000 0.514 251 R N 0.885 121.588 120.500 0.337 0.000 2.719 251 R HA 0.547 4.878 4.340 -0.015 0.000 0.233 251 R C -1.070 175.447 176.300 0.362 0.000 1.257 251 R CA -0.771 55.486 56.100 0.261 0.000 1.109 251 R CB 0.145 30.535 30.300 0.148 0.000 1.447 251 R HN 0.479 nan 8.270 nan 0.000 0.537 252 D N 0.610 121.145 120.400 0.227 0.000 2.453 252 D HA 0.110 4.741 4.640 -0.015 0.000 0.223 252 D C 0.394 176.763 176.300 0.115 0.000 1.183 252 D CA 0.023 54.138 54.000 0.193 0.000 0.933 252 D CB 0.272 41.157 40.800 0.143 0.000 1.038 252 D HN 0.457 nan 8.370 nan 0.000 0.513 253 L N 2.118 123.390 121.223 0.082 0.000 2.376 253 L HA -0.062 4.269 4.340 -0.015 0.000 0.219 253 L C 2.138 179.028 176.870 0.033 0.000 1.133 253 L CA 0.124 54.963 54.840 -0.001 0.000 0.816 253 L CB -0.135 41.832 42.059 -0.153 0.000 0.933 253 L HN 0.484 nan 8.230 nan 0.000 0.449 254 c N -0.034 118.602 118.600 0.060 0.000 2.430 254 c HA -0.101 4.460 4.570 -0.015 0.000 0.288 254 c C 2.365 176.512 174.090 0.095 0.000 1.448 254 c CA 0.380 56.764 56.329 0.091 0.000 1.784 254 c CB -0.811 41.750 42.510 0.085 0.000 1.776 254 c HN 0.542 nan 8.230 nan 0.000 0.547 255 Q N 0.356 120.199 119.800 0.072 0.000 2.319 255 Q HA 0.128 4.459 4.340 -0.015 0.000 0.202 255 Q C 0.430 176.459 176.000 0.048 0.000 0.896 255 Q CA 0.227 56.067 55.803 0.061 0.000 0.942 255 Q CB -0.383 28.389 28.738 0.057 0.000 1.083 255 Q HN 0.703 nan 8.270 nan 0.000 0.510 256 D N 2.274 122.701 120.400 0.046 0.000 2.455 256 D HA -0.026 4.605 4.640 -0.015 0.000 0.241 256 D C -1.423 174.900 176.300 0.038 0.000 1.138 256 D CA -1.475 52.548 54.000 0.037 0.000 0.877 256 D CB 1.751 42.571 40.800 0.033 0.000 1.187 256 D HN -0.059 nan 8.370 nan 0.000 0.451 257 P HA -0.191 nan 4.420 nan 0.000 0.217 257 P C 1.340 178.666 177.300 0.044 0.000 1.148 257 P CA 1.609 64.727 63.100 0.030 0.000 0.828 257 P CB -0.186 31.531 31.700 0.028 0.000 0.783 258 T N -3.366 111.233 114.554 0.074 0.000 2.951 258 T HA -0.043 4.298 4.350 -0.015 0.000 0.268 258 T C 1.848 176.628 174.700 0.134 0.000 1.073 258 T CA 0.591 62.781 62.100 0.149 0.000 1.134 258 T CB -0.760 68.216 68.868 0.179 0.000 0.884 258 T HN -0.117 nan 8.240 nan 0.000 0.479 259 I N 1.221 121.829 120.570 0.064 0.000 2.406 259 I HA 0.030 4.191 4.170 -0.015 0.000 0.249 259 I C 2.481 178.514 176.117 -0.139 0.000 1.122 259 I CA 0.955 62.252 61.300 -0.004 0.000 1.431 259 I CB -0.830 37.227 38.000 0.096 0.000 1.087 259 I HN 0.221 nan 8.210 nan 0.000 0.424 260 K N 0.828 121.188 120.400 -0.066 0.000 2.147 260 K HA -0.207 4.104 4.320 -0.015 0.000 0.205 260 K C 1.886 178.393 176.600 -0.155 0.000 1.049 260 K CA 1.050 57.278 56.287 -0.098 0.000 0.936 260 K CB -0.287 32.194 32.500 -0.032 0.000 0.722 260 K HN 0.481 nan 8.250 nan 0.000 0.446 261 E N 0.862 120.998 120.200 -0.106 0.000 2.047 261 E HA -0.175 4.166 4.350 -0.015 0.000 0.191 261 E C 2.035 178.457 176.600 -0.297 0.000 0.987 261 E CA 0.606 56.949 56.400 -0.094 0.000 0.799 261 E CB -0.024 29.720 29.700 0.074 0.000 0.752 261 E HN 0.067 nan 8.360 nan 0.000 0.449 262 L N 2.074 122.968 121.223 -0.548 0.000 1.989 262 L HA -0.230 4.101 4.340 -0.015 0.000 0.211 262 L C 2.353 178.676 176.870 -0.911 0.000 1.071 262 L CA 2.485 56.701 54.840 -1.041 0.000 0.749 262 L CB -0.840 40.539 42.059 -1.133 0.000 0.890 262 L HN 0.274 nan 8.230 nan 0.000 0.431 263 E N -1.134 118.433 120.200 -1.056 0.000 2.058 263 E HA -0.285 4.056 4.350 -0.015 0.000 0.194 263 E C 2.248 178.571 176.600 -0.462 0.000 0.997 263 E CA 1.572 57.348 56.400 -1.040 0.000 0.801 263 E CB -0.312 28.942 29.700 -0.743 0.000 0.746 263 E HN 0.595 nan 8.360 nan 0.000 0.450 264 S N 0.005 115.512 115.700 -0.321 0.000 2.374 264 S HA -0.178 4.283 4.470 -0.015 0.000 0.227 264 S C 2.015 176.508 174.600 -0.178 0.000 1.037 264 S CA 1.461 59.549 58.200 -0.186 0.000 1.024 264 S CB -0.339 62.787 63.200 -0.124 0.000 0.861 264 S HN 0.373 nan 8.310 nan 0.000 0.456 265 I N 1.701 122.129 120.570 -0.237 0.000 2.202 265 I HA -0.152 4.009 4.170 -0.015 0.000 0.242 265 I C 2.306 178.305 176.117 -0.197 0.000 1.091 265 I CA 1.612 62.795 61.300 -0.195 0.000 1.368 265 I CB -0.421 37.439 38.000 -0.234 0.000 1.058 265 I HN 0.484 nan 8.210 nan 0.000 0.410 266 I N -2.222 118.197 120.570 -0.252 0.000 2.617 266 I HA -0.106 4.055 4.170 -0.015 0.000 0.256 266 I C 2.395 178.458 176.117 -0.091 0.000 1.167 266 I CA 1.117 62.321 61.300 -0.160 0.000 1.469 266 I CB -0.415 37.520 38.000 -0.109 0.000 1.098 266 I HN -0.039 nan 8.210 nan 0.000 0.436 267 S N 1.514 117.156 115.700 -0.098 0.000 2.383 267 S HA -0.153 4.308 4.470 -0.015 0.000 0.229 267 S C 1.916 176.490 174.600 -0.044 0.000 1.030 267 S CA 1.714 59.883 58.200 -0.051 0.000 1.002 267 S CB -0.307 62.861 63.200 -0.055 0.000 0.829 267 S HN 0.521 nan 8.310 nan 0.000 0.467 268 K N 0.491 120.858 120.400 -0.055 0.000 2.296 268 K HA 0.114 4.425 4.320 -0.015 0.000 0.200 268 K C 1.577 178.159 176.600 -0.029 0.000 1.048 268 K CA 0.453 56.718 56.287 -0.036 0.000 0.966 268 K CB 0.097 32.578 32.500 -0.033 0.000 0.754 268 K HN 0.060 nan 8.250 nan 0.000 0.466 269 R N 0.668 121.145 120.500 -0.039 0.000 2.313 269 R HA 0.028 4.359 4.340 -0.015 0.000 0.199 269 R C -0.098 176.186 176.300 -0.027 0.000 0.958 269 R CA 0.137 56.218 56.100 -0.032 0.000 1.047 269 R CB -1.142 29.128 30.300 -0.049 0.000 0.955 269 R HN 0.373 nan 8.270 nan 0.000 0.481 270 N N 0.263 118.949 118.700 -0.023 0.000 2.783 270 N HA -0.181 4.550 4.740 -0.015 0.000 0.247 270 N C -1.177 174.324 175.510 -0.015 0.000 1.089 270 N CA 0.058 53.098 53.050 -0.016 0.000 0.690 270 N CB -0.604 37.875 38.487 -0.014 0.000 0.991 270 N HN 0.183 nan 8.380 nan 0.000 0.552 271 I N 1.211 121.773 120.570 -0.014 0.000 2.545 271 I HA 0.187 4.348 4.170 -0.015 0.000 0.292 271 I C 0.232 176.360 176.117 0.018 0.000 1.040 271 I CA -0.693 60.603 61.300 -0.007 0.000 1.068 271 I CB 1.880 39.870 38.000 -0.017 0.000 1.251 271 I HN 0.082 nan 8.210 nan 0.000 0.424 272 Q N 4.021 123.833 119.800 0.019 0.000 2.337 272 Q HA 0.254 4.585 4.340 -0.015 0.000 0.270 272 Q C -1.165 174.890 176.000 0.093 0.000 1.002 272 Q CA 0.147 55.974 55.803 0.040 0.000 0.888 272 Q CB 1.170 29.912 28.738 0.008 0.000 1.222 272 Q HN 0.379 nan 8.270 nan 0.000 0.400 273 F N 1.257 121.177 119.950 -0.049 0.000 2.458 273 F HA 0.459 4.978 4.527 -0.015 0.000 0.336 273 F C -0.444 175.337 175.800 -0.031 0.000 1.114 273 F CA -0.426 57.542 58.000 -0.053 0.000 0.987 273 F CB 1.721 40.681 39.000 -0.065 0.000 1.130 273 F HN 0.404 nan 8.300 nan 0.000 0.458 274 S N 5.187 120.401 115.700 -0.810 0.000 2.542 274 S HA 0.764 5.225 4.470 -0.015 0.000 0.293 274 S C -1.484 172.543 174.600 -0.956 0.000 1.089 274 S CA -0.497 57.325 58.200 -0.631 0.000 0.961 274 S CB 1.213 64.242 63.200 -0.284 0.000 1.062 274 S HN 0.956 nan 8.310 nan 0.000 0.483 275 c N 3.857 122.164 118.600 -0.488 0.000 2.797 275 c HA 0.808 5.368 4.570 -0.015 0.000 0.306 275 c C -1.641 172.412 174.090 -0.062 0.000 1.207 275 c CA -0.467 55.702 56.329 -0.267 0.000 1.507 275 c CB 0.836 43.286 42.510 -0.100 0.000 2.028 275 c HN 1.000 nan 8.230 nan 0.000 0.475 276 K N 3.759 124.166 120.400 0.011 0.000 2.468 276 K HA 0.422 4.733 4.320 -0.015 0.000 0.252 276 K C -1.023 175.531 176.600 -0.076 0.000 0.932 276 K CA -0.495 55.785 56.287 -0.012 0.000 0.794 276 K CB 1.643 34.141 32.500 -0.004 0.000 1.241 276 K HN 0.701 nan 8.250 nan 0.000 0.428 277 N N 2.723 121.335 118.700 -0.147 0.000 2.499 277 N HA 0.277 5.008 4.740 -0.015 0.000 0.281 277 N C -0.602 174.620 175.510 -0.480 0.000 1.098 277 N CA -0.003 52.846 53.050 -0.337 0.000 0.979 277 N CB 1.152 39.261 38.487 -0.629 0.000 1.121 277 N HN 0.388 nan 8.380 nan 0.000 0.466 278 I N 3.187 123.485 120.570 -0.453 0.000 2.371 278 I HA 0.128 4.288 4.170 -0.015 0.000 0.282 278 I C 0.249 176.117 176.117 -0.414 0.000 1.031 278 I CA -0.488 60.542 61.300 -0.450 0.000 1.180 278 I CB 0.542 38.195 38.000 -0.579 0.000 1.336 278 I HN 0.522 nan 8.210 nan 0.000 0.467 279 Y N 4.752 124.867 120.300 -0.308 0.000 2.337 279 Y HA 0.103 4.644 4.550 -0.015 0.000 0.293 279 Y C 0.862 176.671 175.900 -0.152 0.000 1.123 279 Y CA 0.528 58.382 58.100 -0.411 0.000 1.201 279 Y CB 0.154 38.379 38.460 -0.391 0.000 1.011 279 Y HN 0.345 nan 8.280 nan 0.000 0.545 280 R N 0.835 121.371 120.500 0.059 0.000 2.402 280 R HA 0.233 4.564 4.340 -0.015 0.000 0.290 280 R C -2.522 173.837 176.300 0.098 0.000 1.321 280 R CA -1.678 54.466 56.100 0.072 0.000 1.283 280 R CB 0.598 30.939 30.300 0.069 0.000 1.111 280 R HN 0.025 nan 8.270 nan 0.000 0.578 281 P HA -0.281 nan 4.420 nan 0.000 0.216 281 P C 0.589 177.996 177.300 0.179 0.000 1.154 281 P CA 1.547 64.738 63.100 0.152 0.000 0.865 281 P CB 0.186 31.946 31.700 0.100 0.000 0.789 282 D N 0.733 121.198 120.400 0.108 0.000 2.127 282 D HA -0.234 4.397 4.640 -0.015 0.000 0.190 282 D C 1.921 178.265 176.300 0.073 0.000 1.000 282 D CA 1.537 55.583 54.000 0.077 0.000 0.839 282 D CB -0.915 39.917 40.800 0.053 0.000 0.955 282 D HN 0.261 nan 8.370 nan 0.000 0.446 283 K N -0.475 119.974 120.400 0.082 0.000 2.103 283 K HA -0.114 4.196 4.320 -0.015 0.000 0.204 283 K C 2.238 178.893 176.600 0.092 0.000 1.052 283 K CA 0.281 56.608 56.287 0.066 0.000 0.945 283 K CB -0.299 32.236 32.500 0.057 0.000 0.722 283 K HN 0.019 nan 8.250 nan 0.000 0.443 284 F N 2.184 122.123 119.950 -0.018 0.000 2.043 284 F HA -0.289 4.229 4.527 -0.015 0.000 0.297 284 F C 1.672 177.475 175.800 0.005 0.000 1.118 284 F CA 1.680 59.661 58.000 -0.032 0.000 1.202 284 F CB -0.578 38.386 39.000 -0.059 0.000 0.965 284 F HN -0.019 nan 8.300 nan 0.000 0.482 285 L N -0.097 121.049 121.223 -0.127 0.000 2.079 285 L HA -0.248 4.083 4.340 -0.015 0.000 0.210 285 L C 2.642 179.416 176.870 -0.159 0.000 1.081 285 L CA 1.239 55.958 54.840 -0.200 0.000 0.752 285 L CB -0.763 41.275 42.059 -0.036 0.000 0.896 285 L HN 0.297 nan 8.230 nan 0.000 0.433 286 Q N -0.816 118.933 119.800 -0.085 0.000 2.084 286 Q HA -0.208 4.123 4.340 -0.015 0.000 0.202 286 Q C 2.444 178.392 176.000 -0.088 0.000 0.978 286 Q CA 1.817 57.580 55.803 -0.067 0.000 0.844 286 Q CB -0.671 28.049 28.738 -0.029 0.000 0.898 286 Q HN 0.583 nan 8.270 nan 0.000 0.426 287 c N 0.123 118.664 118.600 -0.099 0.000 2.446 287 c HA -0.058 4.503 4.570 -0.015 0.000 0.277 287 c C 2.924 176.929 174.090 -0.141 0.000 1.275 287 c CA 0.386 56.658 56.329 -0.095 0.000 1.727 287 c CB -0.928 41.548 42.510 -0.058 0.000 2.010 287 c HN 0.273 nan 8.230 nan 0.000 0.486 288 V N 1.288 121.055 119.914 -0.245 0.000 2.332 288 V HA -0.257 3.854 4.120 -0.015 0.000 0.248 288 V C 2.370 178.348 176.094 -0.193 0.000 1.055 288 V CA 1.923 64.067 62.300 -0.261 0.000 1.038 288 V CB -0.648 30.932 31.823 -0.406 0.000 0.651 288 V HN 0.601 nan 8.190 nan 0.000 0.450 289 K N 0.119 120.420 120.400 -0.165 0.000 2.062 289 K HA -0.020 4.291 4.320 -0.015 0.000 0.205 289 K C 0.393 176.939 176.600 -0.090 0.000 1.051 289 K CA 0.917 57.132 56.287 -0.121 0.000 0.941 289 K CB -0.089 32.352 32.500 -0.100 0.000 0.719 289 K HN 0.381 nan 8.250 nan 0.000 0.440 290 N N 1.782 120.434 118.700 -0.080 0.000 2.955 290 N HA 0.144 4.874 4.740 -0.015 0.000 0.242 290 N C -2.775 172.703 175.510 -0.053 0.000 1.123 290 N CA -1.803 51.212 53.050 -0.057 0.000 0.949 290 N CB 1.015 39.475 38.487 -0.045 0.000 1.214 290 N HN 0.034 nan 8.380 nan 0.000 0.504 291 P HA 0.108 nan 4.420 nan 0.000 0.270 291 P C -0.352 176.931 177.300 -0.028 0.000 1.242 291 P CA 0.191 63.265 63.100 -0.043 0.000 0.768 291 P CB 0.484 32.160 31.700 -0.041 0.000 0.820 292 E N 0.793 120.979 120.200 -0.023 0.000 3.065 292 E HA -0.239 4.102 4.350 -0.015 0.000 0.277 292 E C 0.483 177.074 176.600 -0.015 0.000 1.008 292 E CA 1.323 57.714 56.400 -0.015 0.000 0.864 292 E CB -1.663 28.031 29.700 -0.009 0.000 1.439 292 E HN 0.530 nan 8.360 nan 0.000 0.445 293 D N -0.272 120.116 120.400 -0.020 0.000 2.320 293 D HA 0.001 4.632 4.640 -0.015 0.000 0.228 293 D C 1.011 177.301 176.300 -0.017 0.000 0.978 293 D CA 1.383 55.372 54.000 -0.019 0.000 0.905 293 D CB -0.157 40.629 40.800 -0.024 0.000 1.051 293 D HN 0.259 nan 8.370 nan 0.000 0.471 294 S N 1.365 117.054 115.700 -0.018 0.000 4.120 294 S HA 0.144 4.605 4.470 -0.015 0.000 0.196 294 S C 0.351 174.944 174.600 -0.011 0.000 1.447 294 S CA -0.404 57.787 58.200 -0.015 0.000 0.939 294 S CB -0.695 62.496 63.200 -0.016 0.000 1.496 294 S HN 0.144 nan 8.310 nan 0.000 0.460 295 S N -0.223 115.471 115.700 -0.010 0.000 3.290 295 S HA -0.210 4.251 4.470 -0.015 0.000 0.236 295 S C 0.806 175.402 174.600 -0.007 0.000 0.622 295 S CA 0.147 58.342 58.200 -0.008 0.000 1.360 295 S CB -2.904 60.291 63.200 -0.008 0.000 0.818 295 S HN 0.760 nan 8.310 nan 0.000 0.366 296 c N 0.000 118.596 118.600 -0.006 0.000 2.653 296 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 296 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 296 c CB 0.000 42.509 42.510 -0.001 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568