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 2j4y_1_A DATA FIRST_RESID 2 DATA SEQUENCE cGTEGPNFYV PFSNKTGVVR SPFEAPQYYL AEPWQFSMLA AYMFLLIMLG DATA SEQUENCE FPINFLTLYV TVQHKKLRTP LNYILLNLAV ADLFMVFGGF TTTLYTSLHG DATA SEQUENCE YFVFGPTGcN LEGFFATLGG EIALWSLVVL AIERYVVVCK PMSNFRFGEN DATA SEQUENCE HAIMGVAFTW VMALACAAPP LVGWSRYIPE GMQCScGIDY YTPHEETNNE DATA SEQUENCE SFVIYMFVVH FIIPLIVIFF CYGQLVFTVK EAAAQQQESA TTQKAEKEVT DATA SEQUENCE RMVIIMVIAF LICWLPYAGV AFYIFTHQGS cFGPIFMTIP AFFAXTSAVY DATA SEQUENCE NPVIYIMMNK QFRNCMVTTL CCGKNP 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 2 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 174.004 174.090 -0.143 0.000 1.270 2 c CA 0.000 56.276 56.329 -0.089 0.000 1.963 2 c CB 0.000 42.480 42.510 -0.049 0.000 2.134 3 G N 0.321 109.029 108.800 -0.153 0.000 2.667 3 G HA2 0.557 4.223 3.960 -0.489 0.000 0.310 3 G HA3 0.557 4.223 3.960 -0.489 0.000 0.310 3 G C -0.982 173.739 174.900 -0.299 0.000 1.259 3 G CA 0.215 45.106 45.100 -0.347 0.000 1.019 3 G HN 0.257 nan 8.290 nan 0.000 0.496 4 T N 0.898 115.265 114.554 -0.312 0.000 3.331 4 T HA 0.279 4.335 4.350 -0.489 0.000 0.381 4 T C 0.083 174.768 174.700 -0.024 0.000 1.656 4 T CA -0.279 61.764 62.100 -0.095 0.000 1.453 4 T CB 0.436 69.320 68.868 0.026 0.000 1.066 4 T HN 0.570 nan 8.240 nan 0.000 0.655 5 E N 1.542 121.669 120.200 -0.122 0.000 2.481 5 E HA 0.338 4.395 4.350 -0.489 0.000 0.263 5 E C 0.592 176.997 176.600 -0.325 0.000 0.992 5 E CA 0.065 56.398 56.400 -0.112 0.000 0.938 5 E CB 0.466 30.212 29.700 0.077 0.000 0.933 5 E HN 0.688 nan 8.360 nan 0.000 0.453 6 G N 2.780 111.034 108.800 -0.908 0.000 3.222 6 G HA2 0.296 3.963 3.960 -0.489 0.000 0.263 6 G HA3 0.296 3.963 3.960 -0.489 0.000 0.263 6 G C -1.964 172.565 174.900 -0.618 0.000 1.312 6 G CA -0.564 43.861 45.100 -1.126 0.000 0.934 6 G HN 0.504 nan 8.290 nan 0.000 0.577 7 P HA 0.004 nan 4.420 nan 0.000 0.218 7 P C 0.334 177.523 177.300 -0.185 0.000 1.152 7 P CA 1.260 64.254 63.100 -0.176 0.000 0.826 7 P CB 0.205 31.873 31.700 -0.053 0.000 0.790 8 N N -0.918 117.699 118.700 -0.139 0.000 2.466 8 N HA 0.154 4.600 4.740 -0.489 0.000 0.272 8 N C -0.422 175.240 175.510 0.253 0.000 1.455 8 N CA -0.878 52.161 53.050 -0.018 0.000 0.875 8 N CB -0.608 37.835 38.487 -0.073 0.000 1.372 8 N HN 0.166 nan 8.380 nan 0.000 0.492 9 F N -2.467 117.624 119.950 0.235 0.000 2.685 9 F HA 0.790 5.022 4.527 -0.490 0.000 0.315 9 F C -1.816 174.145 175.800 0.267 0.000 1.126 9 F CA -1.668 56.514 58.000 0.303 0.000 0.950 9 F CB 1.208 40.413 39.000 0.343 0.000 1.360 9 F HN -0.130 nan 8.300 nan 0.000 0.469 10 Y N 0.790 121.339 120.300 0.415 0.000 2.521 10 Y HA 0.675 4.930 4.550 -0.491 0.000 0.332 10 Y C -2.130 173.847 175.900 0.128 0.000 1.121 10 Y CA -1.090 57.142 58.100 0.220 0.000 1.037 10 Y CB 2.019 40.510 38.460 0.052 0.000 1.330 10 Y HN 0.896 nan 8.280 nan 0.000 0.452 11 V N 7.308 127.036 119.914 -0.310 0.000 2.888 11 V HA 0.613 4.440 4.120 -0.489 0.000 0.309 11 V C -2.540 173.448 176.094 -0.177 0.000 1.114 11 V CA -2.282 59.962 62.300 -0.094 0.000 0.940 11 V CB 3.077 34.933 31.823 0.055 0.000 1.021 11 V HN 0.658 nan 8.190 nan 0.000 0.426 12 P HA 0.225 nan 4.420 nan 0.000 0.226 12 P C -0.954 176.435 177.300 0.148 0.000 1.758 12 P CA 0.135 63.190 63.100 -0.075 0.000 0.896 12 P CB -0.641 31.059 31.700 -0.001 0.000 1.784 13 F N 0.387 120.298 119.950 -0.066 0.000 2.653 13 F HA 0.285 4.519 4.527 -0.488 0.000 0.327 13 F C 0.087 175.863 175.800 -0.040 0.000 1.195 13 F CA -1.037 56.969 58.000 0.010 0.000 0.993 13 F CB 1.872 40.974 39.000 0.170 0.000 1.259 13 F HN -0.254 nan 8.300 nan 0.000 0.478 14 S N 3.827 119.219 115.700 -0.513 0.000 2.546 14 S HA -0.060 4.117 4.470 -0.489 0.000 0.290 14 S C 0.685 175.095 174.600 -0.317 0.000 1.262 14 S CA 0.058 58.035 58.200 -0.373 0.000 1.083 14 S CB -0.164 62.818 63.200 -0.364 0.000 0.859 14 S HN 0.677 nan 8.310 nan 0.000 0.495 15 N N 3.268 121.861 118.700 -0.178 0.000 2.509 15 N HA 0.067 4.514 4.740 -0.489 0.000 0.239 15 N C 1.177 176.610 175.510 -0.129 0.000 1.215 15 N CA -0.057 52.908 53.050 -0.140 0.000 0.882 15 N CB -0.037 38.403 38.487 -0.078 0.000 1.189 15 N HN 0.796 nan 8.380 nan 0.000 0.490 16 K N -2.448 117.855 120.400 -0.161 0.000 2.444 16 K HA 0.058 4.085 4.320 -0.489 0.000 0.193 16 K C 1.048 177.583 176.600 -0.108 0.000 1.024 16 K CA 0.677 56.891 56.287 -0.123 0.000 1.077 16 K CB 0.343 32.766 32.500 -0.129 0.000 0.833 16 K HN -0.020 nan 8.250 nan 0.000 0.517 17 T N -1.075 113.407 114.554 -0.121 0.000 3.004 17 T HA 0.211 4.268 4.350 -0.489 0.000 0.266 17 T C 0.963 175.613 174.700 -0.083 0.000 0.986 17 T CA 0.500 62.546 62.100 -0.089 0.000 0.902 17 T CB 0.209 69.028 68.868 -0.082 0.000 1.118 17 T HN 0.500 nan 8.240 nan 0.000 0.522 18 G N 1.108 109.847 108.800 -0.100 0.000 2.160 18 G HA2 -0.257 3.409 3.960 -0.489 0.000 0.251 18 G HA3 -0.257 3.409 3.960 -0.489 0.000 0.251 18 G C 0.983 175.807 174.900 -0.126 0.000 1.008 18 G CA 0.673 45.716 45.100 -0.094 0.000 0.724 18 G HN 0.758 nan 8.290 nan 0.000 0.514 19 V N -0.104 119.704 119.914 -0.177 0.000 2.446 19 V HA 0.131 3.958 4.120 -0.489 0.000 0.244 19 V C 1.936 177.713 176.094 -0.528 0.000 1.039 19 V CA 1.454 63.592 62.300 -0.271 0.000 1.045 19 V CB 0.012 31.699 31.823 -0.227 0.000 0.681 19 V HN 0.620 nan 8.190 nan 0.000 0.459 20 V N 4.012 123.551 119.914 -0.625 0.000 2.644 20 V HA 0.002 3.829 4.120 -0.489 0.000 0.303 20 V C 0.610 176.543 176.094 -0.269 0.000 1.058 20 V CA 0.809 62.714 62.300 -0.659 0.000 1.228 20 V CB -0.660 31.041 31.823 -0.204 0.000 0.861 20 V HN 0.443 nan 8.190 nan 0.000 0.484 21 R N 2.909 123.366 120.500 -0.071 0.000 2.711 21 R HA 0.449 4.496 4.340 -0.489 0.000 0.284 21 R C 0.060 176.259 176.300 -0.168 0.000 0.968 21 R CA -0.563 55.513 56.100 -0.039 0.000 0.924 21 R CB 1.958 32.257 30.300 -0.002 0.000 1.162 21 R HN 0.742 nan 8.270 nan 0.000 0.465 22 S N 2.884 118.413 115.700 -0.286 0.000 2.549 22 S HA 0.138 4.315 4.470 -0.489 0.000 0.283 22 S C -1.725 172.686 174.600 -0.315 0.000 1.320 22 S CA -0.966 56.825 58.200 -0.682 0.000 1.058 22 S CB 0.461 63.523 63.200 -0.229 0.000 0.882 22 S HN 0.308 nan 8.310 nan 0.000 0.498 23 P HA 0.166 nan 4.420 nan 0.000 0.261 23 P C -0.512 176.471 177.300 -0.528 0.000 1.650 23 P CA 0.372 63.294 63.100 -0.297 0.000 0.846 23 P CB -0.657 30.852 31.700 -0.318 0.000 1.758 24 F N -0.913 119.167 119.950 0.216 0.000 3.142 24 F HA 0.096 4.327 4.527 -0.493 0.000 0.376 24 F C 1.635 177.573 175.800 0.231 0.000 1.161 24 F CA -0.242 57.890 58.000 0.220 0.000 0.988 24 F CB 0.385 39.491 39.000 0.176 0.000 1.457 24 F HN 0.001 nan 8.300 nan 0.000 0.516 25 E N 0.409 120.832 120.200 0.373 0.000 2.520 25 E HA 0.672 4.729 4.350 -0.489 0.000 0.201 25 E C 0.594 177.262 176.600 0.114 0.000 0.894 25 E CA 0.363 56.911 56.400 0.246 0.000 1.161 25 E CB 0.724 30.503 29.700 0.131 0.000 1.137 25 E HN 0.005 nan 8.360 nan 0.000 0.510 26 A N 1.168 123.845 122.820 -0.239 0.000 2.556 26 A HA 0.604 4.630 4.320 -0.489 0.000 0.294 26 A C -2.844 173.976 177.584 -1.274 0.000 1.091 26 A CA -1.871 49.654 52.037 -0.853 0.000 0.704 26 A CB 1.141 19.912 19.000 -0.382 0.000 1.300 26 A HN -0.065 nan 8.150 nan 0.000 0.406 27 P HA -0.006 nan 4.420 nan 0.000 0.266 27 P C -0.419 176.463 177.300 -0.697 0.000 1.180 27 P CA 0.542 63.030 63.100 -1.019 0.000 0.765 27 P CB 0.355 31.547 31.700 -0.847 0.000 0.806 28 Q N 1.682 120.991 119.800 -0.820 0.000 2.268 28 Q HA 0.096 4.142 4.340 -0.489 0.000 0.289 28 Q C 0.343 175.750 176.000 -0.989 0.000 0.893 28 Q CA -0.137 55.138 55.803 -0.880 0.000 1.057 28 Q CB -0.008 28.390 28.738 -0.566 0.000 1.173 28 Q HN 0.549 nan 8.270 nan 0.000 0.449 29 Y N -0.127 119.716 120.300 -0.762 0.000 2.483 29 Y HA -0.212 4.045 4.550 -0.489 0.000 0.291 29 Y C 1.709 177.368 175.900 -0.401 0.000 1.143 29 Y CA 0.535 58.270 58.100 -0.609 0.000 1.289 29 Y CB -0.460 37.750 38.460 -0.417 0.000 0.983 29 Y HN 0.358 nan 8.280 nan 0.000 0.556 30 Y N -2.454 117.747 120.300 -0.165 0.000 2.477 30 Y HA 0.271 4.529 4.550 -0.487 0.000 0.303 30 Y C 0.943 176.471 175.900 -0.620 0.000 1.202 30 Y CA -0.251 57.691 58.100 -0.263 0.000 1.282 30 Y CB -1.122 37.233 38.460 -0.175 0.000 1.071 30 Y HN 0.063 nan 8.280 nan 0.000 0.510 31 L N -0.137 120.694 121.223 -0.653 0.000 2.445 31 L HA 0.563 4.609 4.340 -0.489 0.000 0.207 31 L C 1.225 177.910 176.870 -0.309 0.000 1.053 31 L CA 0.313 54.782 54.840 -0.617 0.000 0.841 31 L CB 0.001 41.803 42.059 -0.428 0.000 1.074 31 L HN 0.264 nan 8.230 nan 0.000 0.479 32 A N -1.066 121.672 122.820 -0.136 0.000 2.504 32 A HA 0.598 4.625 4.320 -0.489 0.000 0.285 32 A C -1.075 176.464 177.584 -0.075 0.000 1.261 32 A CA -0.515 51.453 52.037 -0.116 0.000 0.741 32 A CB 1.141 20.033 19.000 -0.180 0.000 1.327 32 A HN -0.094 nan 8.150 nan 0.000 0.441 33 E N 0.284 120.373 120.200 -0.186 0.000 2.313 33 E HA 0.292 4.348 4.350 -0.489 0.000 0.276 33 E C -1.913 174.598 176.600 -0.149 0.000 1.031 33 E CA -1.827 54.481 56.400 -0.154 0.000 0.857 33 E CB 0.993 30.626 29.700 -0.111 0.000 1.040 33 E HN 0.188 nan 8.360 nan 0.000 0.408 34 P HA -0.134 nan 4.420 nan 0.000 0.227 34 P C 1.001 178.311 177.300 0.017 0.000 1.145 34 P CA 0.961 63.977 63.100 -0.139 0.000 0.769 34 P CB -0.049 31.360 31.700 -0.485 0.000 0.769 35 W N -1.231 120.055 121.300 -0.024 0.000 2.737 35 W HA 0.112 4.478 4.660 -0.489 0.000 0.262 35 W C 1.103 177.617 176.519 -0.008 0.000 1.282 35 W CA 0.206 57.535 57.345 -0.027 0.000 1.386 35 W CB -0.894 28.542 29.460 -0.041 0.000 1.099 35 W HN 0.048 nan 8.180 nan 0.000 0.621 36 Q N 0.224 119.706 119.800 -0.530 0.000 2.123 36 Q HA -0.040 4.006 4.340 -0.489 0.000 0.196 36 Q C 2.061 177.872 176.000 -0.316 0.000 0.958 36 Q CA 1.220 56.623 55.803 -0.666 0.000 0.841 36 Q CB -0.577 27.594 28.738 -0.945 0.000 0.915 36 Q HN 0.131 nan 8.270 nan 0.000 0.455 37 F N 0.851 120.659 119.950 -0.236 0.000 2.307 37 F HA -0.226 4.007 4.527 -0.490 0.000 0.301 37 F C 2.275 178.016 175.800 -0.098 0.000 1.076 37 F CA 1.138 59.053 58.000 -0.143 0.000 1.383 37 F CB 0.179 39.192 39.000 0.021 0.000 1.055 37 F HN -0.013 nan 8.300 nan 0.000 0.526 38 S N -0.665 115.092 115.700 0.096 0.000 2.425 38 S HA -0.148 4.028 4.470 -0.489 0.000 0.225 38 S C 1.885 176.494 174.600 0.015 0.000 1.024 38 S CA 0.692 58.929 58.200 0.060 0.000 0.951 38 S CB -0.222 63.023 63.200 0.074 0.000 0.796 38 S HN 0.290 nan 8.310 nan 0.000 0.498 39 M N 1.650 121.241 119.600 -0.014 0.000 2.149 39 M HA -0.035 4.151 4.480 -0.489 0.000 0.261 39 M C 1.653 177.915 176.300 -0.062 0.000 1.064 39 M CA 1.439 56.728 55.300 -0.017 0.000 1.102 39 M CB -0.466 32.097 32.600 -0.062 0.000 1.369 39 M HN 0.245 nan 8.290 nan 0.000 0.408 40 L N -1.081 120.024 121.223 -0.196 0.000 2.027 40 L HA -0.155 3.892 4.340 -0.489 0.000 0.206 40 L C 2.570 179.440 176.870 0.001 0.000 1.074 40 L CA 1.190 55.876 54.840 -0.257 0.000 0.745 40 L CB -1.029 40.697 42.059 -0.555 0.000 0.898 40 L HN 0.384 nan 8.230 nan 0.000 0.433 41 A N 0.075 122.903 122.820 0.012 0.000 1.917 41 A HA -0.270 3.756 4.320 -0.489 0.000 0.219 41 A C 2.488 180.160 177.584 0.146 0.000 1.182 41 A CA 2.105 54.197 52.037 0.091 0.000 0.633 41 A CB -0.817 18.215 19.000 0.052 0.000 0.819 41 A HN 0.446 nan 8.150 nan 0.000 0.448 42 A N -1.794 121.088 122.820 0.103 0.000 1.898 42 A HA -0.066 3.960 4.320 -0.489 0.000 0.216 42 A C 2.163 179.859 177.584 0.187 0.000 1.181 42 A CA 1.627 53.731 52.037 0.111 0.000 0.620 42 A CB -0.764 18.270 19.000 0.056 0.000 0.819 42 A HN 0.771 nan 8.150 nan 0.000 0.442 43 Y N -0.449 119.880 120.300 0.048 0.000 2.163 43 Y HA -0.155 4.103 4.550 -0.485 0.000 0.288 43 Y C 2.197 178.113 175.900 0.027 0.000 1.136 43 Y CA 1.994 60.116 58.100 0.036 0.000 1.147 43 Y CB -0.145 38.316 38.460 0.001 0.000 0.987 43 Y HN 0.194 nan 8.280 nan 0.000 0.509 44 M N -0.837 118.861 119.600 0.164 0.000 2.460 44 M HA -0.141 4.045 4.480 -0.489 0.000 0.263 44 M C 1.817 178.101 176.300 -0.027 0.000 1.071 44 M CA 1.087 56.386 55.300 -0.001 0.000 1.096 44 M CB -1.370 31.311 32.600 0.136 0.000 1.408 44 M HN 0.477 nan 8.290 nan 0.000 0.463 45 F N -0.068 119.848 119.950 -0.056 0.000 2.473 45 F HA 0.051 4.300 4.527 -0.463 0.000 0.294 45 F C 1.786 177.545 175.800 -0.069 0.000 1.103 45 F CA 0.709 58.689 58.000 -0.034 0.000 1.442 45 F CB -0.009 38.992 39.000 0.001 0.000 1.097 45 F HN -0.043 nan 8.300 nan 0.000 0.547 46 L N -0.243 121.041 121.223 0.102 0.000 2.044 46 L HA -0.179 3.867 4.340 -0.489 0.000 0.205 46 L C 2.281 179.060 176.870 -0.151 0.000 1.075 46 L CA 1.143 55.986 54.840 0.005 0.000 0.747 46 L CB -0.711 41.323 42.059 -0.041 0.000 0.903 46 L HN 0.132 nan 8.230 nan 0.000 0.435 47 L N -0.466 120.586 121.223 -0.285 0.000 2.353 47 L HA -0.204 3.843 4.340 -0.489 0.000 0.220 47 L C 2.287 179.073 176.870 -0.140 0.000 1.133 47 L CA 1.000 55.683 54.840 -0.262 0.000 0.798 47 L CB -0.292 41.496 42.059 -0.451 0.000 0.922 47 L HN 0.299 nan 8.230 nan 0.000 0.445 48 I N -1.223 119.232 120.570 -0.193 0.000 2.480 48 I HA -0.156 3.721 4.170 -0.489 0.000 0.251 48 I C 1.785 177.789 176.117 -0.189 0.000 1.124 48 I CA 0.702 61.891 61.300 -0.186 0.000 1.444 48 I CB 0.023 37.851 38.000 -0.286 0.000 1.098 48 I HN 0.232 nan 8.210 nan 0.000 0.428 49 M N 0.241 119.695 119.600 -0.243 0.000 2.581 49 M HA 0.151 4.337 4.480 -0.489 0.000 0.224 49 M C 1.356 177.660 176.300 0.007 0.000 1.171 49 M CA 0.870 56.094 55.300 -0.127 0.000 0.993 49 M CB -0.105 32.395 32.600 -0.166 0.000 1.685 49 M HN 0.269 nan 8.290 nan 0.000 0.479 50 L N -2.153 119.075 121.223 0.008 0.000 2.815 50 L HA 0.285 4.331 4.340 -0.489 0.000 0.241 50 L C 1.854 178.755 176.870 0.053 0.000 1.047 50 L CA 0.295 55.155 54.840 0.033 0.000 0.939 50 L CB 0.040 42.099 42.059 -0.000 0.000 1.490 50 L HN 0.286 nan 8.230 nan 0.000 0.510 51 G N -0.380 108.448 108.800 0.046 0.000 2.511 51 G HA2 -0.273 3.393 3.960 -0.489 0.000 0.217 51 G HA3 -0.273 3.393 3.960 -0.489 0.000 0.217 51 G C 1.278 176.226 174.900 0.080 0.000 1.133 51 G CA 0.437 45.569 45.100 0.054 0.000 0.792 51 G HN 0.344 nan 8.290 nan 0.000 0.539 52 F N 3.036 122.960 119.950 -0.043 0.000 2.102 52 F HA 0.003 4.205 4.527 -0.542 0.000 0.298 52 F C 0.210 176.086 175.800 0.127 0.000 1.105 52 F CA 1.401 59.411 58.000 0.016 0.000 1.239 52 F CB -0.571 38.432 39.000 0.005 0.000 0.991 52 F HN 0.133 nan 8.300 nan 0.000 0.474 53 P HA -0.022 nan 4.420 nan 0.000 0.218 53 P C 1.850 179.128 177.300 -0.036 0.000 1.151 53 P CA 1.620 64.566 63.100 -0.257 0.000 0.850 53 P CB -0.439 31.211 31.700 -0.083 0.000 0.801 54 I N -4.197 116.386 120.570 0.021 0.000 3.334 54 I HA 0.113 3.989 4.170 -0.489 0.000 0.282 54 I C 1.147 177.309 176.117 0.076 0.000 1.313 54 I CA 0.907 62.248 61.300 0.067 0.000 1.396 54 I CB -0.667 37.380 38.000 0.079 0.000 1.054 54 I HN -0.183 nan 8.210 nan 0.000 0.495 55 N N 0.025 118.753 118.700 0.047 0.000 2.360 55 N HA 0.081 4.527 4.740 -0.489 0.000 0.211 55 N C 1.267 176.796 175.510 0.031 0.000 1.147 55 N CA 0.243 53.320 53.050 0.044 0.000 0.866 55 N CB 0.190 38.696 38.487 0.031 0.000 1.206 55 N HN 0.419 nan 8.380 nan 0.000 0.478 56 F N 2.018 121.892 119.950 -0.127 0.000 2.234 56 F HA 0.181 4.402 4.527 -0.509 0.000 0.296 56 F C 2.040 177.816 175.800 -0.040 0.000 1.089 56 F CA 0.590 58.496 58.000 -0.156 0.000 1.343 56 F CB -0.068 38.674 39.000 -0.429 0.000 1.040 56 F HN -0.096 nan 8.300 nan 0.000 0.498 57 L N -0.510 120.720 121.223 0.012 0.000 2.093 57 L HA -0.149 3.897 4.340 -0.489 0.000 0.208 57 L C 1.980 178.917 176.870 0.111 0.000 1.085 57 L CA 1.802 56.690 54.840 0.080 0.000 0.755 57 L CB -0.562 41.570 42.059 0.122 0.000 0.904 57 L HN 0.125 nan 8.230 nan 0.000 0.435 58 T N 0.002 114.638 114.554 0.137 0.000 2.985 58 T HA -0.080 3.977 4.350 -0.489 0.000 0.266 58 T C 1.364 176.120 174.700 0.095 0.000 1.076 58 T CA 0.631 62.871 62.100 0.234 0.000 1.135 58 T CB -0.045 68.947 68.868 0.206 0.000 0.890 58 T HN 0.182 nan 8.240 nan 0.000 0.480 59 L N 0.526 121.733 121.223 -0.025 0.000 2.660 59 L HA 0.313 4.359 4.340 -0.489 0.000 0.238 59 L C 0.849 177.641 176.870 -0.131 0.000 1.161 59 L CA 0.664 55.450 54.840 -0.089 0.000 0.937 59 L CB -0.650 41.326 42.059 -0.139 0.000 1.122 59 L HN 0.333 nan 8.230 nan 0.000 0.435 60 Y N -3.320 116.824 120.300 -0.261 0.000 2.450 60 Y HA 0.157 4.413 4.550 -0.489 0.000 0.279 60 Y C 1.508 177.313 175.900 -0.158 0.000 1.106 60 Y CA 0.217 58.145 58.100 -0.286 0.000 1.143 60 Y CB 0.542 38.708 38.460 -0.490 0.000 1.328 60 Y HN -0.169 nan 8.280 nan 0.000 0.553 61 V N 0.555 120.397 119.914 -0.121 0.000 3.141 61 V HA -0.141 3.685 4.120 -0.489 0.000 0.265 61 V C 1.590 177.662 176.094 -0.038 0.000 1.126 61 V CA 2.393 64.609 62.300 -0.140 0.000 1.141 61 V CB -0.477 31.388 31.823 0.071 0.000 0.743 61 V HN 0.505 nan 8.190 nan 0.000 0.492 62 T N -1.074 113.472 114.554 -0.013 0.000 3.004 62 T HA -0.001 4.056 4.350 -0.489 0.000 0.243 62 T C 1.915 176.560 174.700 -0.091 0.000 1.020 62 T CA 0.843 62.948 62.100 0.008 0.000 1.145 62 T CB 0.172 69.049 68.868 0.014 0.000 0.876 62 T HN 0.217 nan 8.240 nan 0.000 0.449 63 V N 2.128 121.963 119.914 -0.132 0.000 2.568 63 V HA -0.214 3.612 4.120 -0.489 0.000 0.253 63 V C 2.506 178.495 176.094 -0.175 0.000 1.072 63 V CA 1.854 64.082 62.300 -0.120 0.000 1.084 63 V CB -0.625 31.156 31.823 -0.071 0.000 0.676 63 V HN 0.490 nan 8.190 nan 0.000 0.469 64 Q N -0.599 119.002 119.800 -0.333 0.000 2.063 64 Q HA -0.053 3.993 4.340 -0.489 0.000 0.194 64 Q C 0.885 176.744 176.000 -0.235 0.000 0.974 64 Q CA 0.482 56.065 55.803 -0.368 0.000 0.827 64 Q CB -0.027 28.317 28.738 -0.657 0.000 0.902 64 Q HN 0.735 nan 8.270 nan 0.000 0.462 65 H N 0.185 119.166 119.070 -0.148 0.000 2.983 65 H HA -0.026 4.237 4.556 -0.489 0.000 0.361 65 H C 0.668 175.955 175.328 -0.069 0.000 1.145 65 H CA 0.051 56.040 56.048 -0.097 0.000 1.404 65 H CB 0.743 30.452 29.762 -0.087 0.000 1.356 65 H HN 0.143 nan 8.280 nan 0.000 0.612 66 K N 1.591 122.049 120.400 0.097 0.000 2.286 66 K HA -0.036 3.990 4.320 -0.489 0.000 0.203 66 K C 1.634 178.250 176.600 0.025 0.000 1.078 66 K CA 0.749 57.059 56.287 0.038 0.000 0.957 66 K CB -0.138 32.378 32.500 0.027 0.000 1.018 66 K HN 0.573 nan 8.250 nan 0.000 0.484 67 K N 1.491 121.899 120.400 0.014 0.000 2.589 67 K HA -0.016 4.010 4.320 -0.489 0.000 0.195 67 K C 0.501 177.103 176.600 0.004 0.000 1.040 67 K CA 0.723 57.010 56.287 0.000 0.000 0.950 67 K CB -0.378 32.107 32.500 -0.025 0.000 0.781 67 K HN 0.014 nan 8.250 nan 0.000 0.486 68 L N 2.578 123.810 121.223 0.014 0.000 2.512 68 L HA 0.258 4.304 4.340 -0.489 0.000 0.247 68 L C -0.160 176.680 176.870 -0.051 0.000 1.204 68 L CA -0.412 54.438 54.840 0.017 0.000 1.153 68 L CB 0.136 42.240 42.059 0.075 0.000 1.415 68 L HN 0.137 nan 8.230 nan 0.000 0.406 69 R N 1.261 121.736 120.500 -0.041 0.000 2.655 69 R HA 0.270 4.317 4.340 -0.489 0.000 0.261 69 R C -0.365 175.975 176.300 0.067 0.000 1.624 69 R CA -0.150 55.901 56.100 -0.082 0.000 1.655 69 R CB 1.350 31.647 30.300 -0.004 0.000 1.356 69 R HN 0.379 nan 8.270 nan 0.000 0.684 70 T N -3.609 110.988 114.554 0.071 0.000 2.907 70 T HA 0.442 4.498 4.350 -0.489 0.000 0.290 70 T C -2.180 172.679 174.700 0.266 0.000 1.066 70 T CA -1.972 60.226 62.100 0.163 0.000 1.012 70 T CB 2.690 71.603 68.868 0.076 0.000 1.184 70 T HN -0.205 nan 8.240 nan 0.000 0.522 71 P HA -0.098 nan 4.420 nan 0.000 0.217 71 P C 1.479 178.840 177.300 0.102 0.000 1.148 71 P CA 0.612 63.781 63.100 0.115 0.000 0.834 71 P CB 0.030 31.628 31.700 -0.171 0.000 0.783 72 L N -0.877 120.369 121.223 0.039 0.000 2.127 72 L HA 0.038 4.085 4.340 -0.489 0.000 0.203 72 L C 1.738 178.590 176.870 -0.030 0.000 1.080 72 L CA 1.697 56.533 54.840 -0.007 0.000 0.768 72 L CB -0.925 41.131 42.059 -0.005 0.000 0.924 72 L HN -0.139 nan 8.230 nan 0.000 0.444 73 N N -1.212 117.492 118.700 0.008 0.000 2.453 73 N HA -0.193 4.253 4.740 -0.489 0.000 0.183 73 N C 1.509 176.949 175.510 -0.116 0.000 1.041 73 N CA 1.194 54.223 53.050 -0.036 0.000 0.900 73 N CB -0.155 38.310 38.487 -0.037 0.000 0.961 73 N HN 0.424 nan 8.380 nan 0.000 0.443 74 Y N 1.140 121.436 120.300 -0.007 0.000 2.153 74 Y HA 0.062 4.317 4.550 -0.492 0.000 0.289 74 Y C 2.332 178.232 175.900 -0.001 0.000 1.119 74 Y CA 0.414 58.523 58.100 0.015 0.000 1.116 74 Y CB -0.291 38.190 38.460 0.036 0.000 1.004 74 Y HN -0.080 nan 8.280 nan 0.000 0.501 75 I N 0.013 120.672 120.570 0.147 0.000 2.361 75 I HA -0.254 3.623 4.170 -0.489 0.000 0.251 75 I C 1.793 177.877 176.117 -0.056 0.000 1.133 75 I CA 1.598 62.931 61.300 0.056 0.000 1.413 75 I CB -1.186 36.825 38.000 0.018 0.000 1.073 75 I HN 0.267 nan 8.210 nan 0.000 0.424 76 L N -0.411 120.692 121.223 -0.201 0.000 2.591 76 L HA -0.011 4.035 4.340 -0.489 0.000 0.228 76 L C 1.710 178.426 176.870 -0.257 0.000 1.133 76 L CA 0.091 54.684 54.840 -0.412 0.000 0.880 76 L CB -0.025 41.375 42.059 -1.099 0.000 1.033 76 L HN 0.185 nan 8.230 nan 0.000 0.450 77 L N -1.713 119.454 121.223 -0.093 0.000 2.858 77 L HA 0.234 4.280 4.340 -0.489 0.000 0.251 77 L C 1.263 178.180 176.870 0.079 0.000 1.149 77 L CA 0.576 55.409 54.840 -0.011 0.000 0.955 77 L CB -0.008 42.039 42.059 -0.020 0.000 1.289 77 L HN 0.042 nan 8.230 nan 0.000 0.542 78 N N -1.075 117.689 118.700 0.108 0.000 2.454 78 N HA 0.046 4.492 4.740 -0.489 0.000 0.177 78 N C 1.480 177.101 175.510 0.185 0.000 1.049 78 N CA 0.918 54.105 53.050 0.229 0.000 0.887 78 N CB -0.002 38.637 38.487 0.252 0.000 1.095 78 N HN 0.359 nan 8.380 nan 0.000 0.446 79 L N -0.035 121.222 121.223 0.056 0.000 2.240 79 L HA 0.196 4.242 4.340 -0.489 0.000 0.211 79 L C 2.126 179.015 176.870 0.031 0.000 1.106 79 L CA 0.789 55.634 54.840 0.008 0.000 0.793 79 L CB -0.341 41.677 42.059 -0.069 0.000 0.927 79 L HN 0.194 nan 8.230 nan 0.000 0.446 80 A N -0.570 122.271 122.820 0.034 0.000 2.125 80 A HA -0.086 3.940 4.320 -0.489 0.000 0.219 80 A C 2.093 179.719 177.584 0.070 0.000 1.156 80 A CA 1.527 53.585 52.037 0.035 0.000 0.671 80 A CB -0.305 18.708 19.000 0.022 0.000 0.794 80 A HN 0.252 nan 8.150 nan 0.000 0.459 81 V N -1.505 118.507 119.914 0.163 0.000 2.743 81 V HA 0.080 3.906 4.120 -0.489 0.000 0.237 81 V C 2.827 179.171 176.094 0.416 0.000 1.113 81 V CA 0.957 63.402 62.300 0.242 0.000 1.141 81 V CB -1.040 31.032 31.823 0.414 0.000 0.873 81 V HN 0.462 nan 8.190 nan 0.000 0.486 82 A N 0.684 123.797 122.820 0.487 0.000 1.986 82 A HA -0.280 3.746 4.320 -0.489 0.000 0.220 82 A C 1.829 179.548 177.584 0.224 0.000 1.171 82 A CA 2.352 54.618 52.037 0.382 0.000 0.640 82 A CB -0.608 18.361 19.000 -0.051 0.000 0.811 82 A HN 0.587 nan 8.150 nan 0.000 0.451 83 D N 0.054 120.510 120.400 0.094 0.000 2.123 83 D HA -0.061 4.285 4.640 -0.489 0.000 0.200 83 D C 1.901 178.156 176.300 -0.076 0.000 0.976 83 D CA 0.811 54.801 54.000 -0.017 0.000 0.831 83 D CB -0.438 40.343 40.800 -0.032 0.000 0.974 83 D HN 0.443 nan 8.370 nan 0.000 0.469 84 L N -0.187 121.001 121.223 -0.057 0.000 2.265 84 L HA -0.104 3.943 4.340 -0.489 0.000 0.215 84 L C 2.034 178.788 176.870 -0.194 0.000 1.117 84 L CA 0.597 55.375 54.840 -0.103 0.000 0.782 84 L CB -0.324 41.717 42.059 -0.030 0.000 0.914 84 L HN -0.056 nan 8.230 nan 0.000 0.441 85 F N -0.511 119.397 119.950 -0.070 0.000 2.407 85 F HA -0.092 4.148 4.527 -0.478 0.000 0.299 85 F C 2.410 177.935 175.800 -0.459 0.000 1.097 85 F CA 0.912 58.763 58.000 -0.249 0.000 1.422 85 F CB -0.371 38.592 39.000 -0.061 0.000 1.067 85 F HN 0.020 nan 8.300 nan 0.000 0.539 86 M N -1.086 118.380 119.600 -0.223 0.000 2.134 86 M HA -0.142 4.044 4.480 -0.489 0.000 0.262 86 M C 2.176 177.972 176.300 -0.840 0.000 1.076 86 M CA 1.151 56.142 55.300 -0.515 0.000 1.143 86 M CB -0.558 31.693 32.600 -0.582 0.000 1.346 86 M HN -0.072 nan 8.290 nan 0.000 0.421 87 V N 0.407 119.902 119.914 -0.699 0.000 2.214 87 V HA -0.271 3.555 4.120 -0.489 0.000 0.245 87 V C 2.081 177.871 176.094 -0.505 0.000 1.047 87 V CA 2.136 64.073 62.300 -0.605 0.000 0.998 87 V CB -0.891 30.546 31.823 -0.644 0.000 0.633 87 V HN 0.276 nan 8.190 nan 0.000 0.446 88 F N 1.200 121.068 119.950 -0.137 0.000 2.367 88 F HA 0.152 4.551 4.527 -0.214 0.000 0.298 88 F C 2.289 178.008 175.800 -0.135 0.000 1.094 88 F CA 1.033 58.966 58.000 -0.112 0.000 1.409 88 F CB -1.211 37.714 39.000 -0.125 0.000 1.064 88 F HN 0.192 nan 8.300 nan 0.000 0.528 89 G N -0.531 108.165 108.800 -0.174 0.000 2.411 89 G HA2 0.098 3.764 3.960 -0.489 0.000 0.213 89 G HA3 0.098 3.764 3.960 -0.489 0.000 0.213 89 G C 1.878 176.853 174.900 0.124 0.000 1.166 89 G CA 0.785 45.651 45.100 -0.390 0.000 0.802 89 G HN 0.476 nan 8.290 nan 0.000 0.533 90 G N -0.017 108.794 108.800 0.019 0.000 2.789 90 G HA2 0.181 3.848 3.960 -0.489 0.000 0.207 90 G HA3 0.181 3.848 3.960 -0.489 0.000 0.207 90 G C 1.458 176.513 174.900 0.259 0.000 1.153 90 G CA 0.183 45.392 45.100 0.183 0.000 0.847 90 G HN 0.141 nan 8.290 nan 0.000 0.615 91 F N 2.879 122.853 119.950 0.039 0.000 2.171 91 F HA -0.082 4.229 4.527 -0.361 0.000 0.300 91 F C 3.166 179.005 175.800 0.066 0.000 1.090 91 F CA 1.400 59.413 58.000 0.021 0.000 1.293 91 F CB -1.401 37.552 39.000 -0.078 0.000 1.013 91 F HN 0.254 nan 8.300 nan 0.000 0.486 92 T N -2.971 111.719 114.554 0.226 0.000 2.684 92 T HA -0.180 3.876 4.350 -0.489 0.000 0.267 92 T C 1.643 176.525 174.700 0.302 0.000 1.036 92 T CA 1.941 64.167 62.100 0.210 0.000 1.148 92 T CB -1.236 67.734 68.868 0.170 0.000 0.863 92 T HN 0.200 nan 8.240 nan 0.000 0.436 93 T N 1.696 116.433 114.554 0.305 0.000 3.215 93 T HA 0.096 4.152 4.350 -0.489 0.000 0.254 93 T C 1.876 176.869 174.700 0.489 0.000 1.149 93 T CA 1.142 63.483 62.100 0.403 0.000 1.042 93 T CB -0.441 68.609 68.868 0.303 0.000 0.966 93 T HN 0.831 nan 8.240 nan 0.000 0.534 94 T N -0.982 113.825 114.554 0.422 0.000 2.964 94 T HA 0.171 4.227 4.350 -0.489 0.000 0.249 94 T C 1.784 176.673 174.700 0.316 0.000 1.000 94 T CA -0.088 62.240 62.100 0.380 0.000 0.992 94 T CB -0.299 68.770 68.868 0.336 0.000 1.087 94 T HN 0.227 nan 8.240 nan 0.000 0.489 95 L N 0.344 121.750 121.223 0.306 0.000 2.023 95 L HA 0.265 4.311 4.340 -0.489 0.000 0.205 95 L C 2.251 179.272 176.870 0.252 0.000 1.073 95 L CA 1.586 56.577 54.840 0.251 0.000 0.745 95 L CB -1.739 40.462 42.059 0.237 0.000 0.900 95 L HN 0.233 nan 8.230 nan 0.000 0.435 96 Y N 1.013 121.433 120.300 0.200 0.000 2.228 96 Y HA -0.307 3.950 4.550 -0.489 0.000 0.285 96 Y C 2.312 178.316 175.900 0.174 0.000 1.178 96 Y CA 2.441 60.655 58.100 0.191 0.000 1.202 96 Y CB -0.711 37.922 38.460 0.289 0.000 0.974 96 Y HN 0.371 nan 8.280 nan 0.000 0.527 97 T N -0.907 113.789 114.554 0.236 0.000 2.701 97 T HA -0.164 3.893 4.350 -0.489 0.000 0.263 97 T C 2.058 176.744 174.700 -0.023 0.000 1.040 97 T CA 1.750 63.897 62.100 0.078 0.000 1.147 97 T CB -0.400 68.495 68.868 0.045 0.000 0.865 97 T HN 0.382 nan 8.240 nan 0.000 0.426 98 S N 1.687 117.407 115.700 0.033 0.000 2.383 98 S HA -0.003 4.173 4.470 -0.489 0.000 0.229 98 S C 2.015 176.658 174.600 0.071 0.000 1.030 98 S CA 0.856 59.110 58.200 0.090 0.000 1.002 98 S CB -0.539 62.680 63.200 0.031 0.000 0.829 98 S HN 0.371 nan 8.310 nan 0.000 0.467 99 L N 0.219 121.393 121.223 -0.081 0.000 2.187 99 L HA -0.140 3.907 4.340 -0.489 0.000 0.213 99 L C 1.773 178.458 176.870 -0.307 0.000 1.100 99 L CA 1.363 56.078 54.840 -0.208 0.000 0.765 99 L CB -0.556 41.278 42.059 -0.374 0.000 0.904 99 L HN 0.425 nan 8.230 nan 0.000 0.437 100 H N -1.192 117.788 119.070 -0.151 0.000 2.586 100 H HA 0.177 4.437 4.556 -0.492 0.000 0.273 100 H C 1.635 176.842 175.328 -0.202 0.000 0.997 100 H CA 0.417 56.375 56.048 -0.151 0.000 1.177 100 H CB 0.555 30.163 29.762 -0.257 0.000 1.471 100 H HN 0.320 nan 8.280 nan 0.000 0.538 101 G N 0.815 109.484 108.800 -0.219 0.000 2.186 101 G HA2 -0.341 3.325 3.960 -0.489 0.000 0.266 101 G HA3 -0.341 3.325 3.960 -0.489 0.000 0.266 101 G C -0.288 174.349 174.900 -0.438 0.000 0.982 101 G CA 1.100 45.707 45.100 -0.822 0.000 0.670 101 G HN 0.608 nan 8.290 nan 0.000 0.533 102 Y N -3.480 116.591 120.300 -0.381 0.000 2.721 102 Y HA 0.598 4.857 4.550 -0.484 0.000 0.357 102 Y C -0.623 175.141 175.900 -0.226 0.000 1.183 102 Y CA -3.416 54.474 58.100 -0.349 0.000 1.231 102 Y CB -0.137 38.103 38.460 -0.366 0.000 1.390 102 Y HN 0.176 nan 8.280 nan 0.000 0.488 103 F N 2.464 122.108 119.950 -0.510 0.000 2.595 103 F HA 0.324 4.551 4.527 -0.499 0.000 0.359 103 F C 1.490 176.847 175.800 -0.738 0.000 1.147 103 F CA 0.890 58.615 58.000 -0.458 0.000 1.341 103 F CB 0.861 39.669 39.000 -0.320 0.000 1.104 103 F HN 0.608 nan 8.300 nan 0.000 0.603 104 V N -0.515 119.237 119.914 -0.270 0.000 3.058 104 V HA 0.073 3.899 4.120 -0.489 0.000 0.233 104 V C 1.693 177.736 176.094 -0.084 0.000 1.255 104 V CA 0.276 62.342 62.300 -0.390 0.000 1.267 104 V CB -0.999 30.457 31.823 -0.610 0.000 1.049 104 V HN 0.649 nan 8.190 nan 0.000 0.486 105 F N 3.154 123.174 119.950 0.116 0.000 2.481 105 F HA 0.340 4.575 4.527 -0.488 0.000 0.297 105 F C 1.643 177.495 175.800 0.086 0.000 1.095 105 F CA 1.375 59.432 58.000 0.096 0.000 1.465 105 F CB -0.708 38.349 39.000 0.095 0.000 1.098 105 F HN 0.635 nan 8.300 nan 0.000 0.585 106 G N -0.211 108.761 108.800 0.288 0.000 2.690 106 G HA2 -0.179 3.488 3.960 -0.489 0.000 0.686 106 G HA3 -0.179 3.488 3.960 -0.489 0.000 0.686 106 G C -2.058 172.953 174.900 0.185 0.000 1.277 106 G CA -0.895 44.344 45.100 0.232 0.000 0.799 106 G HN -0.044 nan 8.290 nan 0.000 0.613 107 P HA -0.109 nan 4.420 nan 0.000 0.221 107 P C 1.867 179.119 177.300 -0.080 0.000 1.141 107 P CA 2.056 64.999 63.100 -0.261 0.000 0.794 107 P CB 0.064 31.354 31.700 -0.683 0.000 0.764 108 T N -2.920 111.615 114.554 -0.031 0.000 3.427 108 T HA 0.075 4.132 4.350 -0.489 0.000 0.256 108 T C 1.378 176.077 174.700 -0.002 0.000 1.172 108 T CA 1.198 63.287 62.100 -0.019 0.000 1.018 108 T CB -1.065 67.801 68.868 -0.003 0.000 0.981 108 T HN 0.176 nan 8.240 nan 0.000 0.555 109 G N -0.691 108.116 108.800 0.013 0.000 2.633 109 G HA2 0.016 3.682 3.960 -0.489 0.000 0.198 109 G HA3 0.016 3.682 3.960 -0.489 0.000 0.198 109 G C 1.314 176.173 174.900 -0.069 0.000 1.198 109 G CA 0.329 45.447 45.100 0.031 0.000 0.685 109 G HN 0.561 nan 8.290 nan 0.000 0.868 110 c N 1.619 120.065 118.600 -0.257 0.000 2.493 110 c HA 0.261 4.537 4.570 -0.489 0.000 0.318 110 c C 1.728 175.786 174.090 -0.052 0.000 1.411 110 c CA 0.464 56.596 56.329 -0.328 0.000 1.589 110 c CB -1.836 40.407 42.510 -0.445 0.000 1.595 110 c HN 0.286 nan 8.230 nan 0.000 0.600 111 N N -0.217 118.460 118.700 -0.038 0.000 2.510 111 N HA 0.234 4.680 4.740 -0.489 0.000 0.186 111 N C 1.554 177.011 175.510 -0.089 0.000 1.051 111 N CA 0.730 53.780 53.050 -0.000 0.000 0.877 111 N CB -0.130 38.341 38.487 -0.027 0.000 1.183 111 N HN 0.488 nan 8.380 nan 0.000 0.443 112 L N 0.518 121.707 121.223 -0.055 0.000 2.131 112 L HA 0.028 4.075 4.340 -0.489 0.000 0.206 112 L C 2.258 179.201 176.870 0.121 0.000 1.087 112 L CA 0.918 55.758 54.840 -0.000 0.000 0.767 112 L CB -0.290 41.882 42.059 0.189 0.000 0.917 112 L HN 0.088 nan 8.230 nan 0.000 0.441 113 E N 1.324 121.587 120.200 0.105 0.000 2.006 113 E HA -0.157 3.900 4.350 -0.489 0.000 0.192 113 E C 2.127 178.708 176.600 -0.033 0.000 0.993 113 E CA 1.804 58.291 56.400 0.145 0.000 0.808 113 E CB -0.531 29.321 29.700 0.253 0.000 0.764 113 E HN 0.283 nan 8.360 nan 0.000 0.449 114 G N -0.531 108.129 108.800 -0.233 0.000 2.509 114 G HA2 -0.213 3.454 3.960 -0.489 0.000 0.218 114 G HA3 -0.213 3.454 3.960 -0.489 0.000 0.218 114 G C 1.493 175.662 174.900 -1.219 0.000 1.124 114 G CA 0.616 45.318 45.100 -0.663 0.000 0.776 114 G HN 0.318 nan 8.290 nan 0.000 0.547 115 F N 0.535 119.900 119.950 -0.976 0.000 2.164 115 F HA 0.295 4.521 4.527 -0.502 0.000 0.287 115 F C 1.675 177.273 175.800 -0.337 0.000 1.086 115 F CA 0.088 57.705 58.000 -0.638 0.000 1.249 115 F CB -0.065 38.627 39.000 -0.514 0.000 1.059 115 F HN 0.049 nan 8.300 nan 0.000 0.490 116 F N 0.627 120.493 119.950 -0.141 0.000 2.788 116 F HA 0.148 4.470 4.527 -0.341 0.000 0.300 116 F C 1.821 177.500 175.800 -0.202 0.000 1.229 116 F CA 0.492 58.396 58.000 -0.159 0.000 1.446 116 F CB -1.345 37.660 39.000 0.009 0.000 1.118 116 F HN 0.143 nan 8.300 nan 0.000 0.579 117 A N -1.242 121.536 122.820 -0.071 0.000 1.988 117 A HA 0.059 4.086 4.320 -0.489 0.000 0.198 117 A C 2.149 179.723 177.584 -0.017 0.000 1.507 117 A CA 0.734 52.762 52.037 -0.014 0.000 0.901 117 A CB -0.606 18.392 19.000 -0.004 0.000 1.007 117 A HN 0.194 nan 8.150 nan 0.000 0.502 118 T N 0.843 115.324 114.554 -0.122 0.000 2.746 118 T HA -0.129 3.928 4.350 -0.489 0.000 0.267 118 T C 1.880 176.454 174.700 -0.210 0.000 1.039 118 T CA 1.681 63.713 62.100 -0.115 0.000 1.142 118 T CB -0.372 68.482 68.868 -0.024 0.000 0.866 118 T HN 0.277 nan 8.240 nan 0.000 0.444 119 L N 1.191 122.208 121.223 -0.343 0.000 1.994 119 L HA 0.072 4.118 4.340 -0.489 0.000 0.208 119 L C 2.659 179.387 176.870 -0.236 0.000 1.071 119 L CA 2.011 56.632 54.840 -0.366 0.000 0.745 119 L CB -0.981 40.753 42.059 -0.541 0.000 0.892 119 L HN 0.309 nan 8.230 nan 0.000 0.431 120 G N -1.460 107.261 108.800 -0.132 0.000 2.470 120 G HA2 -0.174 3.492 3.960 -0.489 0.000 0.220 120 G HA3 -0.174 3.492 3.960 -0.489 0.000 0.220 120 G C 1.418 176.299 174.900 -0.030 0.000 1.121 120 G CA 0.584 45.640 45.100 -0.074 0.000 0.766 120 G HN 0.603 nan 8.290 nan 0.000 0.553 121 G N 0.247 109.023 108.800 -0.041 0.000 2.396 121 G HA2 -0.036 3.630 3.960 -0.489 0.000 0.214 121 G HA3 -0.036 3.630 3.960 -0.489 0.000 0.214 121 G C 1.616 176.355 174.900 -0.268 0.000 1.166 121 G CA 0.654 45.635 45.100 -0.199 0.000 0.793 121 G HN 0.313 nan 8.290 nan 0.000 0.533 122 E N 0.544 120.607 120.200 -0.227 0.000 2.150 122 E HA 0.004 4.060 4.350 -0.489 0.000 0.193 122 E C 2.433 178.999 176.600 -0.057 0.000 0.985 122 E CA 0.380 56.705 56.400 -0.123 0.000 0.814 122 E CB -0.095 29.567 29.700 -0.063 0.000 0.752 122 E HN 0.531 nan 8.360 nan 0.000 0.466 123 I N 0.257 120.718 120.570 -0.183 0.000 3.291 123 I HA -0.091 3.785 4.170 -0.489 0.000 0.279 123 I C 1.932 177.966 176.117 -0.138 0.000 1.294 123 I CA 0.525 61.661 61.300 -0.272 0.000 1.428 123 I CB -0.012 37.623 38.000 -0.609 0.000 1.070 123 I HN -0.061 nan 8.210 nan 0.000 0.478 124 A N 0.028 122.806 122.820 -0.070 0.000 2.167 124 A HA 0.188 4.215 4.320 -0.489 0.000 0.208 124 A C 2.090 179.636 177.584 -0.064 0.000 1.198 124 A CA 0.025 52.070 52.037 0.014 0.000 0.863 124 A CB -0.012 19.078 19.000 0.151 0.000 0.904 124 A HN 0.353 nan 8.150 nan 0.000 0.484 125 L N -1.937 119.164 121.223 -0.205 0.000 2.145 125 L HA -0.003 4.043 4.340 -0.489 0.000 0.201 125 L C 2.255 178.842 176.870 -0.472 0.000 1.075 125 L CA 1.047 55.510 54.840 -0.629 0.000 0.773 125 L CB -0.195 41.472 42.059 -0.654 0.000 0.936 125 L HN 0.652 nan 8.230 nan 0.000 0.451 126 W N -0.211 120.997 121.300 -0.153 0.000 2.418 126 W HA -0.113 4.250 4.660 -0.495 0.000 0.292 126 W C 2.641 179.167 176.519 0.011 0.000 1.213 126 W CA 0.796 58.120 57.345 -0.035 0.000 1.283 126 W CB -0.118 29.339 29.460 -0.006 0.000 1.119 126 W HN 0.042 nan 8.180 nan 0.000 0.542 127 S N 0.611 116.414 115.700 0.172 0.000 2.500 127 S HA -0.094 4.083 4.470 -0.489 0.000 0.239 127 S C 1.634 176.265 174.600 0.052 0.000 0.989 127 S CA 0.743 59.010 58.200 0.111 0.000 0.951 127 S CB -0.302 62.921 63.200 0.038 0.000 0.759 127 S HN 0.222 nan 8.310 nan 0.000 0.523 128 L N 0.186 121.398 121.223 -0.019 0.000 2.375 128 L HA 0.070 4.116 4.340 -0.489 0.000 0.215 128 L C 1.941 178.796 176.870 -0.024 0.000 1.108 128 L CA 0.431 55.233 54.840 -0.064 0.000 0.830 128 L CB -0.182 41.754 42.059 -0.205 0.000 0.959 128 L HN 0.216 nan 8.230 nan 0.000 0.457 129 V N -0.803 119.127 119.914 0.026 0.000 2.407 129 V HA -0.161 3.665 4.120 -0.489 0.000 0.245 129 V C 2.278 178.427 176.094 0.091 0.000 1.041 129 V CA 1.063 63.411 62.300 0.079 0.000 1.040 129 V CB 0.092 32.061 31.823 0.243 0.000 0.671 129 V HN 0.184 nan 8.190 nan 0.000 0.455 130 V N -0.392 119.590 119.914 0.112 0.000 2.970 130 V HA -0.102 3.724 4.120 -0.489 0.000 0.260 130 V C 2.038 178.166 176.094 0.057 0.000 1.100 130 V CA 1.315 63.652 62.300 0.061 0.000 1.122 130 V CB -0.341 31.535 31.823 0.088 0.000 0.721 130 V HN 0.434 nan 8.190 nan 0.000 0.483 131 L N -0.674 120.579 121.223 0.050 0.000 2.354 131 L HA 0.141 4.188 4.340 -0.489 0.000 0.212 131 L C 2.521 179.421 176.870 0.049 0.000 1.091 131 L CA 1.028 55.885 54.840 0.027 0.000 0.828 131 L CB -0.281 41.787 42.059 0.015 0.000 0.973 131 L HN 0.365 nan 8.230 nan 0.000 0.461 132 A N 0.432 123.295 122.820 0.071 0.000 1.855 132 A HA -0.109 3.918 4.320 -0.489 0.000 0.213 132 A C 2.054 179.735 177.584 0.161 0.000 1.195 132 A CA 0.891 52.992 52.037 0.107 0.000 0.610 132 A CB -0.478 18.581 19.000 0.098 0.000 0.837 132 A HN 0.263 nan 8.150 nan 0.000 0.444 133 I N -0.215 120.440 120.570 0.143 0.000 2.248 133 I HA -0.260 3.617 4.170 -0.489 0.000 0.248 133 I C 2.625 178.907 176.117 0.276 0.000 1.107 133 I CA 1.642 63.057 61.300 0.192 0.000 1.373 133 I CB -0.215 37.845 38.000 0.099 0.000 1.055 133 I HN 0.403 nan 8.210 nan 0.000 0.418 134 E N 0.998 121.312 120.200 0.190 0.000 2.072 134 E HA -0.188 3.869 4.350 -0.489 0.000 0.191 134 E C 2.235 178.894 176.600 0.098 0.000 0.985 134 E CA 1.051 57.529 56.400 0.131 0.000 0.801 134 E CB 0.083 29.690 29.700 -0.154 0.000 0.750 134 E HN 0.260 nan 8.360 nan 0.000 0.452 135 R N -0.294 120.259 120.500 0.089 0.000 2.148 135 R HA -0.108 3.938 4.340 -0.489 0.000 0.227 135 R C 2.089 178.454 176.300 0.108 0.000 1.103 135 R CA 0.685 56.827 56.100 0.070 0.000 0.983 135 R CB -1.174 29.163 30.300 0.060 0.000 0.874 135 R HN 0.328 nan 8.270 nan 0.000 0.451 136 Y N 0.474 120.821 120.300 0.078 0.000 2.263 136 Y HA -0.076 4.180 4.550 -0.490 0.000 0.292 136 Y C 1.588 177.551 175.900 0.106 0.000 1.130 136 Y CA 1.002 59.149 58.100 0.078 0.000 1.179 136 Y CB 0.251 38.766 38.460 0.092 0.000 0.998 136 Y HN -0.238 nan 8.280 nan 0.000 0.532 137 V N -0.252 119.750 119.914 0.146 0.000 3.620 137 V HA -0.040 3.786 4.120 -0.489 0.000 0.286 137 V C 0.992 177.180 176.094 0.157 0.000 1.288 137 V CA 0.823 63.186 62.300 0.104 0.000 1.178 137 V CB -0.197 31.747 31.823 0.202 0.000 0.986 137 V HN 0.342 nan 8.190 nan 0.000 0.431 138 V N -2.181 117.791 119.914 0.096 0.000 3.251 138 V HA 0.099 3.925 4.120 -0.489 0.000 0.239 138 V C 1.913 178.005 176.094 -0.003 0.000 1.332 138 V CA 0.652 63.002 62.300 0.083 0.000 1.224 138 V CB 1.059 32.928 31.823 0.078 0.000 1.004 138 V HN 0.295 nan 8.190 nan 0.000 0.464 139 V N 0.947 120.838 119.914 -0.040 0.000 2.255 139 V HA -0.165 3.661 4.120 -0.489 0.000 0.243 139 V C 1.524 177.572 176.094 -0.077 0.000 1.038 139 V CA 2.026 64.296 62.300 -0.050 0.000 1.008 139 V CB -0.279 31.521 31.823 -0.038 0.000 0.645 139 V HN 0.785 nan 8.190 nan 0.000 0.449 140 C N 1.385 120.581 119.300 -0.173 0.000 2.626 140 C HA 0.504 4.671 4.460 -0.489 0.000 0.356 140 C C 0.658 175.502 174.990 -0.243 0.000 1.398 140 C CA -1.697 57.231 59.018 -0.150 0.000 1.678 140 C CB -1.978 25.703 27.740 -0.099 0.000 2.430 140 C HN 0.632 nan 8.230 nan 0.000 0.561 141 K N 1.352 121.662 120.400 -0.151 0.000 2.548 141 K HA 0.033 4.060 4.320 -0.489 0.000 0.277 141 K C -1.577 174.966 176.600 -0.096 0.000 1.001 141 K CA 0.180 56.399 56.287 -0.114 0.000 1.102 141 K CB 0.298 32.773 32.500 -0.040 0.000 0.848 141 K HN 0.386 nan 8.250 nan 0.000 0.487 142 P HA -0.053 nan 4.420 nan 0.000 0.239 142 P C 0.678 177.979 177.300 0.002 0.000 1.215 142 P CA 0.347 63.435 63.100 -0.020 0.000 0.654 142 P CB 0.270 31.985 31.700 0.025 0.000 1.146 143 M N -0.331 119.283 119.600 0.024 0.000 2.311 143 M HA 0.212 4.398 4.480 -0.489 0.000 0.214 143 M C 0.308 176.618 176.300 0.016 0.000 0.868 143 M CA -0.311 55.007 55.300 0.029 0.000 1.766 143 M CB 0.603 33.237 32.600 0.057 0.000 1.121 143 M HN 0.136 nan 8.290 nan 0.000 0.870 144 S N 1.200 116.903 115.700 0.004 0.000 2.516 144 S HA -0.125 4.052 4.470 -0.489 0.000 0.285 144 S C -0.306 174.198 174.600 -0.161 0.000 1.312 144 S CA 0.108 58.239 58.200 -0.117 0.000 1.026 144 S CB -0.572 62.489 63.200 -0.233 0.000 0.801 144 S HN 0.621 nan 8.310 nan 0.000 0.504 145 N N 1.086 119.635 118.700 -0.250 0.000 3.050 145 N HA 0.297 4.743 4.740 -0.489 0.000 0.289 145 N C -0.832 174.537 175.510 -0.236 0.000 1.209 145 N CA -0.053 52.885 53.050 -0.187 0.000 1.154 145 N CB -0.502 37.911 38.487 -0.123 0.000 1.444 145 N HN 0.557 nan 8.380 nan 0.000 0.529 146 F N 0.507 120.400 119.950 -0.094 0.000 2.676 146 F HA 0.197 4.430 4.527 -0.489 0.000 0.300 146 F C 0.830 176.541 175.800 -0.148 0.000 1.160 146 F CA -0.523 57.415 58.000 -0.104 0.000 1.401 146 F CB -0.271 38.637 39.000 -0.154 0.000 1.037 146 F HN 0.050 nan 8.300 nan 0.000 0.522 147 R N 0.420 120.927 120.500 0.011 0.000 2.640 147 R HA -0.204 3.842 4.340 -0.489 0.000 0.255 147 R C -0.345 175.993 176.300 0.064 0.000 0.882 147 R CA 0.208 56.319 56.100 0.019 0.000 1.082 147 R CB -0.320 30.028 30.300 0.080 0.000 0.883 147 R HN 0.098 nan 8.270 nan 0.000 0.421 148 F N 1.092 121.075 119.950 0.056 0.000 2.548 148 F HA -0.053 4.181 4.527 -0.489 0.000 0.403 148 F C 1.706 177.589 175.800 0.139 0.000 1.004 148 F CA 1.242 59.295 58.000 0.089 0.000 1.177 148 F CB 0.076 39.115 39.000 0.064 0.000 0.974 148 F HN 0.515 nan 8.300 nan 0.000 0.541 149 G N 2.765 111.792 108.800 0.378 0.000 2.441 149 G HA2 0.290 3.956 3.960 -0.489 0.000 0.334 149 G HA3 0.290 3.956 3.960 -0.489 0.000 0.334 149 G C 0.404 175.413 174.900 0.181 0.000 1.161 149 G CA -0.625 44.617 45.100 0.237 0.000 0.935 149 G HN 0.701 nan 8.290 nan 0.000 0.488 150 E N 0.404 120.685 120.200 0.135 0.000 2.279 150 E HA -0.254 3.802 4.350 -0.489 0.000 0.205 150 E C 1.995 178.568 176.600 -0.045 0.000 1.028 150 E CA 1.148 57.599 56.400 0.084 0.000 0.830 150 E CB 0.076 29.861 29.700 0.140 0.000 0.736 150 E HN 0.468 nan 8.360 nan 0.000 0.478 151 N N 0.561 119.255 118.700 -0.011 0.000 1.997 151 N HA -0.176 4.271 4.740 -0.489 0.000 0.198 151 N C 1.697 177.132 175.510 -0.125 0.000 1.063 151 N CA 1.549 54.539 53.050 -0.100 0.000 0.860 151 N CB -0.582 37.807 38.487 -0.163 0.000 1.063 151 N HN 0.342 nan 8.380 nan 0.000 0.424 152 H N 0.699 119.776 119.070 0.012 0.000 2.518 152 H HA -0.014 4.248 4.556 -0.490 0.000 0.294 152 H C 1.914 177.249 175.328 0.011 0.000 1.083 152 H CA 1.077 57.139 56.048 0.023 0.000 1.264 152 H CB -0.088 29.709 29.762 0.058 0.000 1.370 152 H HN 0.338 nan 8.280 nan 0.000 0.560 153 A N 0.982 123.823 122.820 0.035 0.000 1.877 153 A HA -0.145 3.882 4.320 -0.489 0.000 0.216 153 A C 2.111 179.564 177.584 -0.218 0.000 1.186 153 A CA 1.498 53.446 52.037 -0.149 0.000 0.620 153 A CB -0.294 18.431 19.000 -0.458 0.000 0.822 153 A HN 0.267 nan 8.150 nan 0.000 0.443 154 I N -0.096 120.320 120.570 -0.258 0.000 2.179 154 I HA -0.242 3.635 4.170 -0.489 0.000 0.242 154 I C 2.471 178.581 176.117 -0.013 0.000 1.088 154 I CA 1.271 62.485 61.300 -0.143 0.000 1.357 154 I CB -1.517 36.416 38.000 -0.112 0.000 1.051 154 I HN 0.269 nan 8.210 nan 0.000 0.409 155 M N 0.827 120.422 119.600 -0.009 0.000 2.143 155 M HA -0.165 4.021 4.480 -0.489 0.000 0.258 155 M C 2.251 178.615 176.300 0.108 0.000 1.071 155 M CA 1.986 57.311 55.300 0.042 0.000 1.088 155 M CB -2.004 30.611 32.600 0.027 0.000 1.360 155 M HN 0.373 nan 8.290 nan 0.000 0.404 156 G N -1.174 107.680 108.800 0.091 0.000 2.595 156 G HA2 0.135 3.801 3.960 -0.489 0.000 0.213 156 G HA3 0.135 3.801 3.960 -0.489 0.000 0.213 156 G C 1.659 176.705 174.900 0.244 0.000 1.141 156 G CA 0.143 45.315 45.100 0.120 0.000 0.806 156 G HN 0.335 nan 8.290 nan 0.000 0.530 157 V N 1.389 121.409 119.914 0.177 0.000 2.407 157 V HA 0.013 3.839 4.120 -0.489 0.000 0.245 157 V C 3.148 179.434 176.094 0.321 0.000 1.041 157 V CA 1.811 64.251 62.300 0.234 0.000 1.040 157 V CB -0.293 31.639 31.823 0.182 0.000 0.671 157 V HN 0.393 nan 8.190 nan 0.000 0.455 158 A N -1.065 121.898 122.820 0.237 0.000 2.168 158 A HA -0.115 3.911 4.320 -0.489 0.000 0.215 158 A C 1.966 179.686 177.584 0.227 0.000 1.152 158 A CA 1.111 53.279 52.037 0.218 0.000 0.716 158 A CB -0.584 18.485 19.000 0.115 0.000 0.794 158 A HN 0.557 nan 8.150 nan 0.000 0.465 159 F N 1.528 121.530 119.950 0.087 0.000 2.149 159 F HA -0.131 4.102 4.527 -0.489 0.000 0.294 159 F C 2.705 178.492 175.800 -0.022 0.000 1.095 159 F CA 2.240 60.244 58.000 0.007 0.000 1.276 159 F CB -0.513 38.476 39.000 -0.017 0.000 1.023 159 F HN 0.309 nan 8.300 nan 0.000 0.480 160 T N -2.040 112.580 114.554 0.110 0.000 2.708 160 T HA -0.272 3.784 4.350 -0.489 0.000 0.266 160 T C 1.814 176.398 174.700 -0.193 0.000 1.037 160 T CA 1.603 63.672 62.100 -0.053 0.000 1.146 160 T CB -1.327 67.554 68.868 0.023 0.000 0.865 160 T HN 0.487 nan 8.240 nan 0.000 0.435 161 W N 1.362 122.632 121.300 -0.050 0.000 2.333 161 W HA -0.027 4.323 4.660 -0.518 0.000 0.316 161 W C 2.716 179.167 176.519 -0.112 0.000 1.215 161 W CA 0.959 58.273 57.345 -0.052 0.000 1.278 161 W CB -1.147 28.300 29.460 -0.022 0.000 1.154 161 W HN 0.056 nan 8.180 nan 0.000 0.486 162 V N 0.386 120.332 119.914 0.054 0.000 2.215 162 V HA -0.431 3.395 4.120 -0.489 0.000 0.246 162 V C 2.355 178.330 176.094 -0.198 0.000 1.047 162 V CA 2.205 64.458 62.300 -0.078 0.000 0.999 162 V CB -1.205 30.518 31.823 -0.168 0.000 0.635 162 V HN 0.122 nan 8.190 nan 0.000 0.450 163 M N -0.244 119.055 119.600 -0.501 0.000 2.108 163 M HA -0.237 3.949 4.480 -0.489 0.000 0.257 163 M C 2.257 178.425 176.300 -0.220 0.000 1.071 163 M CA 2.439 57.378 55.300 -0.601 0.000 1.093 163 M CB -1.598 30.084 32.600 -1.529 0.000 1.345 163 M HN 0.497 nan 8.290 nan 0.000 0.403 164 A N -0.662 122.066 122.820 -0.152 0.000 2.067 164 A HA -0.061 3.965 4.320 -0.489 0.000 0.219 164 A C 2.180 179.737 177.584 -0.046 0.000 1.158 164 A CA 0.947 52.966 52.037 -0.031 0.000 0.661 164 A CB -0.656 18.260 19.000 -0.140 0.000 0.801 164 A HN 0.518 nan 8.150 nan 0.000 0.452 165 L N -1.433 119.790 121.223 0.001 0.000 2.509 165 L HA 0.056 4.103 4.340 -0.489 0.000 0.222 165 L C 2.662 179.596 176.870 0.107 0.000 1.123 165 L CA 0.567 55.458 54.840 0.085 0.000 0.856 165 L CB -0.227 41.916 42.059 0.139 0.000 0.985 165 L HN 0.387 nan 8.230 nan 0.000 0.456 166 A N -1.080 121.783 122.820 0.072 0.000 2.168 166 A HA -0.183 3.844 4.320 -0.489 0.000 0.215 166 A C 2.314 180.008 177.584 0.184 0.000 1.152 166 A CA 1.318 53.457 52.037 0.170 0.000 0.716 166 A CB -0.642 18.511 19.000 0.255 0.000 0.794 166 A HN 0.553 nan 8.150 nan 0.000 0.465 167 C N -2.097 117.152 119.300 -0.085 0.000 2.469 167 C HA 0.503 4.669 4.460 -0.489 0.000 0.309 167 C C 2.999 178.100 174.990 0.185 0.000 1.385 167 C CA 0.993 59.904 59.018 -0.178 0.000 1.890 167 C CB -0.668 26.747 27.740 -0.541 0.000 2.245 167 C HN 0.626 nan 8.230 nan 0.000 0.530 168 A N 0.762 123.652 122.820 0.116 0.000 1.872 168 A HA 0.272 4.299 4.320 -0.489 0.000 0.214 168 A C 2.418 180.261 177.584 0.431 0.000 1.187 168 A CA 1.920 54.078 52.037 0.202 0.000 0.614 168 A CB -1.217 17.677 19.000 -0.177 0.000 0.826 168 A HN 0.796 nan 8.150 nan 0.000 0.442 169 A N 0.168 123.249 122.820 0.435 0.000 1.898 169 A HA 0.057 4.083 4.320 -0.489 0.000 0.216 169 A C 0.224 177.916 177.584 0.179 0.000 1.181 169 A CA 1.613 53.860 52.037 0.349 0.000 0.620 169 A CB -1.675 17.477 19.000 0.254 0.000 0.819 169 A HN 0.407 nan 8.150 nan 0.000 0.442 170 P HA -0.202 nan 4.420 nan 0.000 0.219 170 P C -1.344 175.947 177.300 -0.014 0.000 1.161 170 P CA 2.570 65.833 63.100 0.272 0.000 0.909 170 P CB -0.885 31.219 31.700 0.675 0.000 0.793 171 P HA -0.083 nan 4.420 nan 0.000 0.234 171 P C 1.474 178.520 177.300 -0.423 0.000 1.167 171 P CA 1.045 63.727 63.100 -0.697 0.000 0.763 171 P CB -0.304 30.662 31.700 -1.223 0.000 0.835 172 L N 0.106 121.210 121.223 -0.197 0.000 2.375 172 L HA -0.023 4.024 4.340 -0.489 0.000 0.215 172 L C 2.220 179.034 176.870 -0.094 0.000 1.108 172 L CA 0.648 55.424 54.840 -0.106 0.000 0.830 172 L CB 0.078 42.087 42.059 -0.083 0.000 0.959 172 L HN -0.134 nan 8.230 nan 0.000 0.457 173 V N -5.063 114.813 119.914 -0.064 0.000 3.565 173 V HA 0.520 4.346 4.120 -0.489 0.000 0.260 173 V C 1.148 177.228 176.094 -0.023 0.000 1.231 173 V CA 0.646 62.922 62.300 -0.040 0.000 1.100 173 V CB 0.462 32.276 31.823 -0.016 0.000 0.807 173 V HN 0.314 nan 8.190 nan 0.000 0.454 174 G N -1.517 107.271 108.800 -0.021 0.000 2.789 174 G HA2 -0.160 3.506 3.960 -0.489 0.000 0.218 174 G HA3 -0.160 3.506 3.960 -0.489 0.000 0.218 174 G C -0.585 174.380 174.900 0.108 0.000 0.980 174 G CA -0.126 44.985 45.100 0.018 0.000 0.848 174 G HN 0.461 nan 8.290 nan 0.000 0.591 175 W N 2.259 123.460 121.300 -0.164 0.000 2.147 175 W HA 0.704 5.070 4.660 -0.489 0.000 0.325 175 W C 0.515 176.767 176.519 -0.446 0.000 0.855 175 W CA -0.233 57.032 57.345 -0.134 0.000 1.642 175 W CB -0.156 29.305 29.460 0.002 0.000 1.750 175 W HN 0.689 nan 8.180 nan 0.000 0.359 176 S N 1.359 116.898 115.700 -0.268 0.000 4.087 176 S HA -0.075 4.101 4.470 -0.489 0.000 0.630 176 S C -0.883 173.501 174.600 -0.359 0.000 1.881 176 S CA 0.645 58.579 58.200 -0.443 0.000 3.682 176 S CB -1.010 61.522 63.200 -1.113 0.000 0.248 176 S HN 0.951 nan 8.310 nan 0.000 0.705 177 R N -0.396 119.800 120.500 -0.506 0.000 4.562 177 R HA 0.251 4.298 4.340 -0.489 0.000 0.256 177 R C -2.249 173.854 176.300 -0.328 0.000 0.950 177 R CA -0.837 55.036 56.100 -0.377 0.000 1.135 177 R CB -0.971 29.227 30.300 -0.170 0.000 1.264 177 R HN 0.480 nan 8.270 nan 0.000 0.624 178 Y N 2.458 122.724 120.300 -0.055 0.000 2.365 178 Y HA 0.575 4.840 4.550 -0.475 0.000 0.340 178 Y C 0.822 176.777 175.900 0.092 0.000 1.016 178 Y CA -0.589 57.519 58.100 0.012 0.000 1.196 178 Y CB 0.913 39.391 38.460 0.031 0.000 1.167 178 Y HN 0.520 nan 8.280 nan 0.000 0.509 179 I N 5.360 126.130 120.570 0.333 0.000 2.892 179 I HA 0.563 4.440 4.170 -0.489 0.000 0.306 179 I C -2.791 173.603 176.117 0.463 0.000 1.078 179 I CA -3.042 58.491 61.300 0.389 0.000 1.032 179 I CB 2.900 41.110 38.000 0.351 0.000 1.229 179 I HN 0.287 nan 8.210 nan 0.000 0.435 180 P HA 0.155 nan 4.420 nan 0.000 0.271 180 P C -1.420 176.085 177.300 0.342 0.000 1.220 180 P CA 0.163 63.536 63.100 0.454 0.000 0.768 180 P CB 0.463 32.383 31.700 0.367 0.000 0.848 181 E N 1.501 121.940 120.200 0.398 0.000 2.232 181 E HA 0.369 4.426 4.350 -0.489 0.000 0.265 181 E C 1.387 178.188 176.600 0.336 0.000 1.001 181 E CA -0.537 56.149 56.400 0.477 0.000 0.870 181 E CB 0.698 30.756 29.700 0.598 0.000 1.175 181 E HN 0.509 nan 8.360 nan 0.000 0.407 182 G N 1.809 110.854 108.800 0.408 0.000 2.767 182 G HA2 -0.406 3.260 3.960 -0.489 0.000 0.360 182 G HA3 -0.406 3.260 3.960 -0.489 0.000 0.360 182 G C 0.898 175.899 174.900 0.169 0.000 1.050 182 G CA 1.444 46.737 45.100 0.322 0.000 0.914 182 G HN 0.585 nan 8.290 nan 0.000 0.805 183 M N 1.592 121.232 119.600 0.067 0.000 2.581 183 M HA 0.101 4.287 4.480 -0.489 0.000 0.224 183 M C 0.473 176.750 176.300 -0.039 0.000 1.171 183 M CA 0.664 55.920 55.300 -0.074 0.000 0.993 183 M CB 0.061 32.435 32.600 -0.375 0.000 1.685 183 M HN 0.467 nan 8.290 nan 0.000 0.479 184 Q N -1.503 118.303 119.800 0.011 0.000 2.451 184 Q HA -0.234 3.813 4.340 -0.489 0.000 0.305 184 Q C 0.101 175.912 176.000 -0.314 0.000 1.345 184 Q CA 0.651 56.412 55.803 -0.070 0.000 0.854 184 Q CB -2.925 25.750 28.738 -0.103 0.000 1.162 184 Q HN 0.662 nan 8.270 nan 0.000 0.440 185 C N -0.606 118.568 119.300 -0.210 0.000 3.935 185 C HA 0.284 4.450 4.460 -0.489 0.000 0.301 185 C C 0.311 175.332 174.990 0.053 0.000 1.874 185 C CA 0.296 59.147 59.018 -0.279 0.000 1.723 185 C CB 0.423 28.114 27.740 -0.083 0.000 3.192 185 C HN 0.621 nan 8.230 nan 0.000 0.577 186 S N -0.532 115.261 115.700 0.155 0.000 2.689 186 S HA 0.555 4.732 4.470 -0.489 0.000 0.274 186 S C -1.065 173.720 174.600 0.308 0.000 1.176 186 S CA -0.295 58.004 58.200 0.165 0.000 1.014 186 S CB 0.307 63.487 63.200 -0.033 0.000 1.071 186 S HN 0.241 nan 8.310 nan 0.000 0.478 187 c N 3.022 121.836 118.600 0.357 0.000 2.341 187 c HA 0.991 5.267 4.570 -0.489 0.000 0.338 187 c C 1.001 175.237 174.090 0.244 0.000 1.257 187 c CA 0.328 56.872 56.329 0.358 0.000 1.883 187 c CB 0.456 43.174 42.510 0.346 0.000 2.334 187 c HN 1.195 nan 8.230 nan 0.000 0.524 188 G N 3.115 112.112 108.800 0.329 0.000 2.695 188 G HA2 0.561 4.227 3.960 -0.489 0.000 0.290 188 G HA3 0.561 4.227 3.960 -0.489 0.000 0.290 188 G C -0.796 174.215 174.900 0.185 0.000 1.410 188 G CA -0.609 44.686 45.100 0.325 0.000 0.844 188 G HN 0.542 nan 8.290 nan 0.000 0.478 189 I N 0.968 121.595 120.570 0.095 0.000 3.075 189 I HA -0.105 3.772 4.170 -0.489 0.000 0.320 189 I C 0.650 176.330 176.117 -0.728 0.000 1.211 189 I CA 0.053 61.195 61.300 -0.263 0.000 1.463 189 I CB 0.306 38.294 38.000 -0.020 0.000 1.308 189 I HN 0.479 nan 8.210 nan 0.000 0.553 190 D N 6.474 126.676 120.400 -0.330 0.000 2.606 190 D HA -0.079 4.267 4.640 -0.489 0.000 0.234 190 D C 0.766 176.959 176.300 -0.178 0.000 1.140 190 D CA 0.201 54.106 54.000 -0.159 0.000 1.182 190 D CB -0.304 40.501 40.800 0.009 0.000 1.130 190 D HN 0.291 nan 8.370 nan 0.000 0.485 191 Y N 0.270 120.477 120.300 -0.154 0.000 2.578 191 Y HA 0.013 4.268 4.550 -0.492 0.000 0.297 191 Y C 0.869 176.706 175.900 -0.104 0.000 1.176 191 Y CA -0.025 57.966 58.100 -0.181 0.000 1.315 191 Y CB -0.844 37.434 38.460 -0.304 0.000 1.031 191 Y HN 0.318 nan 8.280 nan 0.000 0.524 192 Y N 0.038 120.440 120.300 0.171 0.000 2.197 192 Y HA 0.065 4.320 4.550 -0.492 0.000 0.281 192 Y C 1.515 177.363 175.900 -0.088 0.000 1.099 192 Y CA 0.206 58.318 58.100 0.020 0.000 1.092 192 Y CB -0.853 37.596 38.460 -0.018 0.000 1.028 192 Y HN -0.211 nan 8.280 nan 0.000 0.489 193 T N 2.547 117.192 114.554 0.152 0.000 2.882 193 T HA 0.145 4.201 4.350 -0.489 0.000 0.287 193 T C -1.993 172.803 174.700 0.159 0.000 1.014 193 T CA -1.143 61.023 62.100 0.108 0.000 1.049 193 T CB 1.181 70.134 68.868 0.142 0.000 1.001 193 T HN -0.019 nan 8.240 nan 0.000 0.525 194 P HA 0.095 nan 4.420 nan 0.000 0.245 194 P C 0.247 177.649 177.300 0.171 0.000 1.203 194 P CA 0.118 63.299 63.100 0.135 0.000 0.792 194 P CB -0.114 31.630 31.700 0.074 0.000 0.997 195 H N 0.856 119.970 119.070 0.075 0.000 3.144 195 H HA -0.220 4.043 4.556 -0.489 0.000 0.324 195 H C 0.709 176.079 175.328 0.071 0.000 1.094 195 H CA 1.364 57.451 56.048 0.064 0.000 1.249 195 H CB 0.410 30.209 29.762 0.061 0.000 1.099 195 H HN -0.010 nan 8.280 nan 0.000 0.633 196 E N 0.616 120.480 120.200 -0.559 0.000 2.603 196 E HA 0.090 4.146 4.350 -0.489 0.000 0.224 196 E C 0.785 177.179 176.600 -0.343 0.000 0.896 196 E CA 0.264 56.484 56.400 -0.300 0.000 1.224 196 E CB 0.571 30.174 29.700 -0.162 0.000 1.206 196 E HN 0.631 nan 8.360 nan 0.000 0.576 197 E N 0.009 119.778 120.200 -0.718 0.000 2.485 197 E HA 0.021 4.078 4.350 -0.489 0.000 0.194 197 E C 0.573 177.184 176.600 0.019 0.000 1.098 197 E CA 0.965 57.223 56.400 -0.237 0.000 0.878 197 E CB 0.155 29.818 29.700 -0.061 0.000 0.939 197 E HN 0.268 nan 8.360 nan 0.000 0.503 198 T N -4.398 110.200 114.554 0.072 0.000 3.412 198 T HA 0.054 4.110 4.350 -0.489 0.000 0.305 198 T C 0.136 175.000 174.700 0.274 0.000 0.892 198 T CA -0.533 61.684 62.100 0.195 0.000 0.936 198 T CB -0.133 68.859 68.868 0.206 0.000 1.202 198 T HN 0.000 nan 8.240 nan 0.000 0.621 199 N N 2.296 121.114 118.700 0.197 0.000 2.708 199 N HA -0.202 4.244 4.740 -0.489 0.000 0.249 199 N C 0.755 176.434 175.510 0.283 0.000 1.097 199 N CA 0.855 54.054 53.050 0.249 0.000 0.710 199 N CB -1.758 36.944 38.487 0.358 0.000 1.032 199 N HN 0.456 nan 8.380 nan 0.000 0.551 200 N N 0.843 119.680 118.700 0.229 0.000 2.231 200 N HA -0.236 4.211 4.740 -0.489 0.000 0.199 200 N C 1.337 177.023 175.510 0.293 0.000 0.965 200 N CA 2.130 55.312 53.050 0.220 0.000 0.919 200 N CB -0.212 38.413 38.487 0.230 0.000 1.067 200 N HN 0.556 nan 8.380 nan 0.000 0.583 201 E N -0.190 120.211 120.200 0.335 0.000 2.338 201 E HA -0.050 4.007 4.350 -0.489 0.000 0.197 201 E C 2.039 178.879 176.600 0.400 0.000 1.007 201 E CA 0.808 57.487 56.400 0.464 0.000 0.849 201 E CB -0.044 29.846 29.700 0.318 0.000 0.774 201 E HN 0.533 nan 8.360 nan 0.000 0.506 202 S N 0.134 116.040 115.700 0.345 0.000 2.317 202 S HA -0.149 4.028 4.470 -0.489 0.000 0.212 202 S C 1.981 176.739 174.600 0.265 0.000 1.030 202 S CA 0.582 59.009 58.200 0.377 0.000 0.970 202 S CB -0.948 62.564 63.200 0.520 0.000 0.928 202 S HN 0.327 nan 8.310 nan 0.000 0.451 203 F N 3.082 122.934 119.950 -0.164 0.000 2.141 203 F HA -0.182 4.050 4.527 -0.492 0.000 0.300 203 F C 2.062 177.649 175.800 -0.355 0.000 1.079 203 F CA 1.551 58.964 58.000 -0.978 0.000 1.264 203 F CB -0.749 37.259 39.000 -1.653 0.000 1.011 203 F HN 0.082 nan 8.300 nan 0.000 0.487 204 V N 1.148 121.035 119.914 -0.044 0.000 2.233 204 V HA -0.325 3.501 4.120 -0.489 0.000 0.247 204 V C 2.384 178.404 176.094 -0.123 0.000 1.050 204 V CA 2.479 64.705 62.300 -0.123 0.000 1.010 204 V CB -0.614 31.031 31.823 -0.296 0.000 0.637 204 V HN 0.420 nan 8.190 nan 0.000 0.444 205 I N -0.955 119.655 120.570 0.067 0.000 2.676 205 I HA -0.182 3.695 4.170 -0.489 0.000 0.259 205 I C 2.323 178.485 176.117 0.075 0.000 1.194 205 I CA 1.217 62.614 61.300 0.162 0.000 1.473 205 I CB -0.511 37.646 38.000 0.260 0.000 1.096 205 I HN 0.466 nan 8.210 nan 0.000 0.443 206 Y N 2.053 122.291 120.300 -0.103 0.000 2.070 206 Y HA -0.314 3.942 4.550 -0.491 0.000 0.279 206 Y C 2.577 178.390 175.900 -0.145 0.000 1.134 206 Y CA 1.829 59.871 58.100 -0.097 0.000 1.113 206 Y CB -0.640 37.697 38.460 -0.204 0.000 0.981 206 Y HN 0.097 nan 8.280 nan 0.000 0.487 207 M N -0.777 118.111 119.600 -1.187 0.000 2.103 207 M HA -0.291 3.896 4.480 -0.489 0.000 0.255 207 M C 1.832 177.821 176.300 -0.517 0.000 1.074 207 M CA 2.414 57.055 55.300 -1.098 0.000 1.090 207 M CB -0.605 31.355 32.600 -1.067 0.000 1.325 207 M HN 0.368 nan 8.290 nan 0.000 0.403 208 F N 0.021 119.766 119.950 -0.343 0.000 2.146 208 F HA -0.143 4.093 4.527 -0.485 0.000 0.298 208 F C 2.312 178.058 175.800 -0.090 0.000 1.096 208 F CA 1.531 59.412 58.000 -0.198 0.000 1.275 208 F CB -0.764 38.112 39.000 -0.205 0.000 1.008 208 F HN -0.042 nan 8.300 nan 0.000 0.480 209 V N -1.391 118.573 119.914 0.084 0.000 2.548 209 V HA -0.182 3.644 4.120 -0.489 0.000 0.249 209 V C 1.940 178.005 176.094 -0.048 0.000 1.055 209 V CA 1.284 63.610 62.300 0.044 0.000 1.065 209 V CB -0.227 31.634 31.823 0.064 0.000 0.681 209 V HN 0.136 nan 8.190 nan 0.000 0.462 210 V N -1.149 118.648 119.914 -0.196 0.000 3.565 210 V HA 0.093 3.920 4.120 -0.489 0.000 0.260 210 V C 1.330 177.075 176.094 -0.581 0.000 1.231 210 V CA 0.676 62.768 62.300 -0.347 0.000 1.100 210 V CB -0.369 31.217 31.823 -0.395 0.000 0.807 210 V HN 0.621 nan 8.190 nan 0.000 0.454 211 H N -2.430 116.578 119.070 -0.103 0.000 2.475 211 H HA 0.327 4.590 4.556 -0.488 0.000 0.276 211 H C 0.633 175.873 175.328 -0.146 0.000 1.126 211 H CA 0.105 56.063 56.048 -0.150 0.000 1.023 211 H CB 0.973 30.626 29.762 -0.181 0.000 1.669 211 H HN 0.431 nan 8.280 nan 0.000 0.573 212 F N -0.257 119.541 119.950 -0.253 0.000 1.796 212 F HA 0.071 4.303 4.527 -0.492 0.000 0.233 212 F C 1.393 177.092 175.800 -0.168 0.000 1.242 212 F CA -0.197 57.700 58.000 -0.171 0.000 1.308 212 F CB -0.252 38.759 39.000 0.018 0.000 1.920 212 F HN -0.168 nan 8.300 nan 0.000 0.237 213 I N 2.020 122.582 120.570 -0.013 0.000 2.036 213 I HA -0.286 3.591 4.170 -0.489 0.000 0.231 213 I C 2.433 178.451 176.117 -0.165 0.000 1.044 213 I CA 1.965 63.200 61.300 -0.109 0.000 1.315 213 I CB -1.492 36.499 38.000 -0.015 0.000 1.051 213 I HN 0.247 nan 8.210 nan 0.000 0.391 214 I N 1.123 121.627 120.570 -0.111 0.000 2.074 214 I HA -0.305 3.571 4.170 -0.489 0.000 0.238 214 I C -0.299 175.705 176.117 -0.188 0.000 1.037 214 I CA 2.218 63.467 61.300 -0.087 0.000 1.301 214 I CB -2.029 35.974 38.000 0.004 0.000 1.016 214 I HN 0.169 nan 8.210 nan 0.000 0.400 215 P HA -0.216 nan 4.420 nan 0.000 0.219 215 P C 1.773 178.771 177.300 -0.503 0.000 1.151 215 P CA 1.681 64.274 63.100 -0.844 0.000 0.850 215 P CB -0.005 30.964 31.700 -1.219 0.000 0.784 216 L N -1.871 119.112 121.223 -0.402 0.000 2.084 216 L HA -0.039 4.007 4.340 -0.489 0.000 0.202 216 L C 2.384 179.190 176.870 -0.107 0.000 1.074 216 L CA 0.923 55.585 54.840 -0.297 0.000 0.757 216 L CB -0.774 41.056 42.059 -0.381 0.000 0.918 216 L HN -0.128 nan 8.230 nan 0.000 0.444 217 I N -0.123 120.404 120.570 -0.071 0.000 2.381 217 I HA -0.306 3.571 4.170 -0.489 0.000 0.255 217 I C 2.173 178.313 176.117 0.039 0.000 1.140 217 I CA 1.090 62.412 61.300 0.036 0.000 1.404 217 I CB -0.204 37.795 38.000 -0.003 0.000 1.075 217 I HN 0.114 nan 8.210 nan 0.000 0.433 218 V N 0.280 120.185 119.914 -0.015 0.000 2.878 218 V HA -0.121 3.705 4.120 -0.489 0.000 0.250 218 V C 2.090 178.214 176.094 0.051 0.000 1.075 218 V CA 1.117 63.414 62.300 -0.005 0.000 1.096 218 V CB -0.084 31.741 31.823 0.004 0.000 0.724 218 V HN 0.312 nan 8.190 nan 0.000 0.467 219 I N -0.611 119.974 120.570 0.024 0.000 2.235 219 I HA -0.145 3.731 4.170 -0.489 0.000 0.241 219 I C 2.361 178.581 176.117 0.171 0.000 1.085 219 I CA 1.536 62.869 61.300 0.054 0.000 1.378 219 I CB -0.443 37.524 38.000 -0.054 0.000 1.076 219 I HN 0.334 nan 8.210 nan 0.000 0.415 220 F N 1.931 121.873 119.950 -0.013 0.000 2.095 220 F HA -0.309 3.924 4.527 -0.490 0.000 0.298 220 F C 2.291 178.159 175.800 0.114 0.000 1.104 220 F CA 1.351 59.356 58.000 0.007 0.000 1.232 220 F CB -0.922 38.041 39.000 -0.060 0.000 0.987 220 F HN 0.022 nan 8.300 nan 0.000 0.475 221 F N 0.716 120.518 119.950 -0.246 0.000 2.120 221 F HA -0.260 3.973 4.527 -0.490 0.000 0.300 221 F C 2.208 177.862 175.800 -0.243 0.000 1.095 221 F CA 2.083 59.866 58.000 -0.361 0.000 1.249 221 F CB -0.806 38.035 39.000 -0.266 0.000 0.995 221 F HN 0.021 nan 8.300 nan 0.000 0.480 222 C N -0.344 118.971 119.300 0.025 0.000 2.576 222 C HA 0.045 4.211 4.460 -0.489 0.000 0.267 222 C C 2.076 177.127 174.990 0.101 0.000 1.364 222 C CA -0.225 58.815 59.018 0.036 0.000 1.723 222 C CB -2.321 25.494 27.740 0.125 0.000 1.778 222 C HN 0.635 nan 8.230 nan 0.000 0.572 223 Y N 2.431 122.703 120.300 -0.047 0.000 2.170 223 Y HA 0.175 4.431 4.550 -0.490 0.000 0.280 223 Y C 2.408 178.299 175.900 -0.016 0.000 1.097 223 Y CA 1.915 60.024 58.100 0.015 0.000 1.087 223 Y CB -1.040 37.484 38.460 0.106 0.000 1.016 223 Y HN 0.199 nan 8.280 nan 0.000 0.485 224 G N 0.305 109.129 108.800 0.041 0.000 2.586 224 G HA2 -0.346 3.320 3.960 -0.489 0.000 0.218 224 G HA3 -0.346 3.320 3.960 -0.489 0.000 0.218 224 G C 1.431 176.259 174.900 -0.120 0.000 1.216 224 G CA 1.312 46.371 45.100 -0.069 0.000 0.786 224 G HN 0.454 nan 8.290 nan 0.000 0.583 225 Q N 0.178 119.899 119.800 -0.131 0.000 2.250 225 Q HA -0.169 3.878 4.340 -0.489 0.000 0.215 225 Q C 2.334 178.339 176.000 0.009 0.000 1.002 225 Q CA 1.009 56.793 55.803 -0.032 0.000 0.910 225 Q CB -0.690 28.107 28.738 0.098 0.000 0.939 225 Q HN 0.558 nan 8.270 nan 0.000 0.416 226 L N 0.589 121.780 121.223 -0.054 0.000 2.855 226 L HA -0.035 4.011 4.340 -0.489 0.000 0.257 226 L C 1.037 177.836 176.870 -0.118 0.000 1.206 226 L CA -0.082 54.708 54.840 -0.084 0.000 1.042 226 L CB 0.065 42.043 42.059 -0.135 0.000 1.321 226 L HN -0.045 nan 8.230 nan 0.000 0.417 227 V N -3.061 116.817 119.914 -0.059 0.000 3.113 227 V HA -0.081 3.745 4.120 -0.489 0.000 0.252 227 V C 1.304 177.413 176.094 0.026 0.000 1.681 227 V CA -0.108 62.166 62.300 -0.044 0.000 1.042 227 V CB -0.027 31.754 31.823 -0.071 0.000 0.922 227 V HN 0.245 nan 8.190 nan 0.000 0.407 228 F N 2.362 122.263 119.950 -0.082 0.000 2.046 228 F HA -0.221 4.012 4.527 -0.490 0.000 0.297 228 F C 2.230 177.994 175.800 -0.060 0.000 1.123 228 F CA 2.883 60.843 58.000 -0.065 0.000 1.199 228 F CB -0.483 38.477 39.000 -0.067 0.000 0.972 228 F HN 0.109 nan 8.300 nan 0.000 0.474 229 T N 0.114 114.686 114.554 0.031 0.000 2.777 229 T HA -0.081 3.975 4.350 -0.489 0.000 0.266 229 T C 1.589 176.229 174.700 -0.100 0.000 1.040 229 T CA 1.301 63.355 62.100 -0.076 0.000 1.141 229 T CB -0.528 68.339 68.868 -0.002 0.000 0.868 229 T HN 0.057 nan 8.240 nan 0.000 0.444 230 V N 2.140 122.014 119.914 -0.068 0.000 3.366 230 V HA 0.100 3.927 4.120 -0.489 0.000 0.325 230 V C 0.907 176.950 176.094 -0.084 0.000 1.168 230 V CA 0.867 63.128 62.300 -0.065 0.000 1.348 230 V CB -1.440 30.352 31.823 -0.053 0.000 1.069 230 V HN 0.319 nan 8.190 nan 0.000 0.416 231 K N 0.427 120.750 120.400 -0.128 0.000 2.780 231 K HA 0.187 4.214 4.320 -0.489 0.000 0.285 231 K C 1.515 177.996 176.600 -0.197 0.000 2.287 231 K CA 0.268 56.465 56.287 -0.150 0.000 1.226 231 K CB -0.077 32.326 32.500 -0.162 0.000 2.852 231 K HN -0.047 nan 8.250 nan 0.000 0.573 232 E N -0.080 119.930 120.200 -0.315 0.000 2.201 232 E HA 0.198 4.254 4.350 -0.489 0.000 0.193 232 E C 0.783 177.163 176.600 -0.368 0.000 0.957 232 E CA 0.677 56.886 56.400 -0.319 0.000 0.858 232 E CB 0.231 29.742 29.700 -0.315 0.000 0.816 232 E HN 0.404 nan 8.360 nan 0.000 0.475 233 A N 0.358 122.808 122.820 -0.617 0.000 2.247 233 A HA 0.183 4.209 4.320 -0.489 0.000 0.205 233 A C 1.477 178.977 177.584 -0.139 0.000 1.261 233 A CA 1.044 52.877 52.037 -0.341 0.000 0.853 233 A CB -0.423 18.451 19.000 -0.210 0.000 0.793 233 A HN 0.335 nan 8.150 nan 0.000 0.487 234 A N -1.703 121.024 122.820 -0.155 0.000 2.066 234 A HA 0.582 4.609 4.320 -0.489 0.000 0.198 234 A C 2.083 179.622 177.584 -0.076 0.000 1.405 234 A CA 1.003 52.985 52.037 -0.091 0.000 0.973 234 A CB -0.570 18.377 19.000 -0.088 0.000 1.026 234 A HN 0.841 nan 8.150 nan 0.000 0.474 235 A N 0.125 122.889 122.820 -0.092 0.000 1.930 235 A HA -0.152 3.875 4.320 -0.489 0.000 0.217 235 A C 2.046 179.598 177.584 -0.053 0.000 1.175 235 A CA 1.724 53.719 52.037 -0.069 0.000 0.627 235 A CB -0.459 18.496 19.000 -0.076 0.000 0.815 235 A HN 0.578 nan 8.150 nan 0.000 0.443 236 Q N -0.736 119.030 119.800 -0.056 0.000 2.137 236 Q HA -0.057 3.989 4.340 -0.489 0.000 0.198 236 Q C 1.268 177.253 176.000 -0.025 0.000 0.960 236 Q CA 0.962 56.744 55.803 -0.035 0.000 0.847 236 Q CB -0.038 28.682 28.738 -0.029 0.000 0.915 236 Q HN 0.709 nan 8.270 nan 0.000 0.448 237 Q N 1.175 120.959 119.800 -0.028 0.000 2.265 237 Q HA 0.025 4.071 4.340 -0.489 0.000 0.217 237 Q C -0.861 175.127 176.000 -0.021 0.000 0.916 237 Q CA -0.182 55.610 55.803 -0.018 0.000 0.948 237 Q CB 0.012 28.742 28.738 -0.013 0.000 1.020 237 Q HN 0.291 nan 8.270 nan 0.000 0.462 238 Q N 1.540 121.326 119.800 -0.024 0.000 3.060 238 Q HA -0.230 3.816 4.340 -0.489 0.000 0.114 238 Q C -0.925 175.063 176.000 -0.020 0.000 1.595 238 Q CA 0.954 56.744 55.803 -0.022 0.000 0.389 238 Q CB -0.457 28.271 28.738 -0.018 0.000 0.684 238 Q HN 0.349 nan 8.270 nan 0.000 0.355 239 E N 1.516 121.702 120.200 -0.022 0.000 2.220 239 E HA 0.261 4.317 4.350 -0.489 0.000 0.256 239 E C -0.472 176.118 176.600 -0.016 0.000 0.881 239 E CA -0.513 55.876 56.400 -0.018 0.000 0.766 239 E CB 1.373 31.060 29.700 -0.021 0.000 1.187 239 E HN 0.602 nan 8.360 nan 0.000 0.419 240 S N 1.312 117.005 115.700 -0.012 0.000 2.573 240 S HA -0.001 4.175 4.470 -0.489 0.000 0.297 240 S C 1.132 175.725 174.600 -0.011 0.000 1.280 240 S CA -0.049 58.144 58.200 -0.011 0.000 1.061 240 S CB 1.222 64.417 63.200 -0.007 0.000 0.812 240 S HN 0.647 nan 8.310 nan 0.000 0.500 241 A N 2.785 125.598 122.820 -0.012 0.000 2.239 241 A HA 0.107 4.133 4.320 -0.489 0.000 0.209 241 A C 1.778 179.357 177.584 -0.008 0.000 1.171 241 A CA 0.922 52.952 52.037 -0.011 0.000 0.768 241 A CB -0.881 18.111 19.000 -0.012 0.000 0.790 241 A HN 0.881 nan 8.150 nan 0.000 0.478 242 T N -1.061 113.489 114.554 -0.006 0.000 3.107 242 T HA 0.059 4.116 4.350 -0.489 0.000 0.249 242 T C 1.369 176.067 174.700 -0.002 0.000 1.096 242 T CA 1.411 63.508 62.100 -0.004 0.000 1.012 242 T CB 0.140 69.006 68.868 -0.004 0.000 0.977 242 T HN 0.487 nan 8.240 nan 0.000 0.527 243 T N 0.477 115.029 114.554 -0.003 0.000 2.964 243 T HA 0.122 4.178 4.350 -0.489 0.000 0.249 243 T C 1.389 176.087 174.700 -0.003 0.000 1.000 243 T CA -0.091 62.008 62.100 -0.001 0.000 0.992 243 T CB 0.264 69.132 68.868 0.000 0.000 1.087 243 T HN 0.045 nan 8.240 nan 0.000 0.489 244 Q N 1.082 120.878 119.800 -0.007 0.000 2.307 244 Q HA 0.178 4.225 4.340 -0.489 0.000 0.216 244 Q C 1.199 177.195 176.000 -0.007 0.000 0.931 244 Q CA 0.540 56.336 55.803 -0.011 0.000 0.953 244 Q CB 0.158 28.886 28.738 -0.017 0.000 1.006 244 Q HN 0.441 nan 8.270 nan 0.000 0.472 245 K N -2.100 118.298 120.400 -0.003 0.000 2.544 245 K HA 0.217 4.244 4.320 -0.489 0.000 0.213 245 K C 1.173 177.777 176.600 0.007 0.000 1.392 245 K CA 0.657 56.945 56.287 0.001 0.000 0.980 245 K CB 0.557 33.057 32.500 0.000 0.000 1.177 245 K HN 0.055 nan 8.250 nan 0.000 0.570 246 A N 0.695 123.519 122.820 0.007 0.000 1.969 246 A HA 0.134 4.161 4.320 -0.489 0.000 0.205 246 A C 1.506 179.098 177.584 0.013 0.000 1.364 246 A CA 0.251 52.297 52.037 0.013 0.000 0.756 246 A CB -0.093 18.914 19.000 0.012 0.000 0.988 246 A HN 0.160 nan 8.150 nan 0.000 0.490 247 E N 0.007 120.211 120.200 0.007 0.000 2.401 247 E HA -0.149 3.907 4.350 -0.489 0.000 0.199 247 E C 1.527 178.128 176.600 0.001 0.000 1.023 247 E CA 0.944 57.346 56.400 0.003 0.000 0.859 247 E CB 0.058 29.758 29.700 0.001 0.000 0.780 247 E HN 0.627 nan 8.360 nan 0.000 0.523 248 K N 0.561 120.962 120.400 0.002 0.000 2.370 248 K HA -0.011 4.016 4.320 -0.489 0.000 0.194 248 K C 1.824 178.431 176.600 0.011 0.000 1.070 248 K CA 0.087 56.374 56.287 -0.000 0.000 0.998 248 K CB 0.365 32.861 32.500 -0.006 0.000 0.911 248 K HN -0.070 nan 8.250 nan 0.000 0.533 249 E N 0.474 120.684 120.200 0.018 0.000 2.265 249 E HA -0.116 3.940 4.350 -0.489 0.000 0.196 249 E C 1.222 177.846 176.600 0.041 0.000 0.996 249 E CA 0.911 57.329 56.400 0.030 0.000 0.832 249 E CB 0.320 30.040 29.700 0.033 0.000 0.756 249 E HN 0.100 nan 8.360 nan 0.000 0.491 250 V N 0.080 120.013 119.914 0.032 0.000 2.685 250 V HA -0.095 3.731 4.120 -0.489 0.000 0.244 250 V C 2.152 178.262 176.094 0.026 0.000 1.054 250 V CA 1.581 63.901 62.300 0.034 0.000 1.076 250 V CB -0.031 31.805 31.823 0.021 0.000 0.725 250 V HN 0.257 nan 8.190 nan 0.000 0.467 251 T N 0.071 114.633 114.554 0.013 0.000 2.929 251 T HA -0.137 3.919 4.350 -0.489 0.000 0.271 251 T C 2.023 176.729 174.700 0.011 0.000 1.085 251 T CA 1.270 63.372 62.100 0.003 0.000 1.125 251 T CB -0.143 68.715 68.868 -0.016 0.000 0.874 251 T HN 0.418 nan 8.240 nan 0.000 0.494 252 R N 0.267 120.781 120.500 0.023 0.000 2.055 252 R HA 0.214 4.260 4.340 -0.489 0.000 0.226 252 R C 2.543 178.879 176.300 0.060 0.000 1.135 252 R CA 0.939 57.060 56.100 0.036 0.000 0.959 252 R CB -0.342 29.979 30.300 0.036 0.000 0.854 252 R HN 0.310 nan 8.270 nan 0.000 0.431 253 M N 0.705 120.345 119.600 0.067 0.000 2.065 253 M HA -0.201 3.986 4.480 -0.489 0.000 0.259 253 M C 2.093 178.444 176.300 0.085 0.000 1.069 253 M CA 1.692 57.043 55.300 0.086 0.000 1.110 253 M CB -0.054 32.603 32.600 0.095 0.000 1.328 253 M HN -0.006 nan 8.290 nan 0.000 0.405 254 V N 0.610 120.565 119.914 0.068 0.000 2.324 254 V HA -0.328 3.499 4.120 -0.489 0.000 0.250 254 V C 2.259 178.416 176.094 0.106 0.000 1.060 254 V CA 2.080 64.422 62.300 0.071 0.000 1.042 254 V CB -0.643 31.212 31.823 0.053 0.000 0.650 254 V HN 0.537 nan 8.190 nan 0.000 0.450 255 I N -0.717 119.917 120.570 0.107 0.000 2.361 255 I HA -0.205 3.671 4.170 -0.489 0.000 0.251 255 I C 1.999 178.218 176.117 0.171 0.000 1.133 255 I CA 1.162 62.560 61.300 0.163 0.000 1.413 255 I CB -0.032 38.027 38.000 0.099 0.000 1.073 255 I HN 0.253 nan 8.210 nan 0.000 0.424 256 I N -0.192 120.456 120.570 0.130 0.000 3.226 256 I HA -0.099 3.778 4.170 -0.489 0.000 0.277 256 I C 2.157 178.354 176.117 0.133 0.000 1.243 256 I CA 1.072 62.443 61.300 0.120 0.000 1.459 256 I CB -0.407 37.653 38.000 0.101 0.000 1.093 256 I HN 0.271 nan 8.210 nan 0.000 0.453 257 M N -0.453 119.238 119.600 0.152 0.000 2.447 257 M HA -0.051 4.136 4.480 -0.489 0.000 0.264 257 M C 2.078 178.510 176.300 0.222 0.000 1.095 257 M CA 0.887 56.308 55.300 0.202 0.000 1.125 257 M CB 0.128 32.824 32.600 0.161 0.000 1.389 257 M HN -0.025 nan 8.290 nan 0.000 0.459 258 V N 0.001 120.015 119.914 0.167 0.000 2.379 258 V HA -0.163 3.663 4.120 -0.489 0.000 0.243 258 V C 2.075 178.265 176.094 0.160 0.000 1.035 258 V CA 1.341 63.723 62.300 0.137 0.000 1.035 258 V CB -0.372 31.518 31.823 0.112 0.000 0.673 258 V HN 0.355 nan 8.190 nan 0.000 0.457 259 I N 0.902 121.549 120.570 0.128 0.000 2.202 259 I HA -0.208 3.669 4.170 -0.489 0.000 0.242 259 I C 2.678 178.849 176.117 0.090 0.000 1.091 259 I CA 1.546 62.900 61.300 0.090 0.000 1.368 259 I CB -0.512 37.535 38.000 0.077 0.000 1.058 259 I HN 0.256 nan 8.210 nan 0.000 0.410 260 A N 0.119 122.982 122.820 0.072 0.000 1.978 260 A HA -0.279 3.747 4.320 -0.489 0.000 0.220 260 A C 2.208 179.795 177.584 0.005 0.000 1.170 260 A CA 1.647 53.642 52.037 -0.069 0.000 0.636 260 A CB -0.952 17.967 19.000 -0.135 0.000 0.810 260 A HN 0.505 nan 8.150 nan 0.000 0.448 261 F N -0.067 119.939 119.950 0.093 0.000 2.293 261 F HA 0.092 4.324 4.527 -0.492 0.000 0.297 261 F C 1.654 177.579 175.800 0.209 0.000 1.089 261 F CA 1.090 59.228 58.000 0.230 0.000 1.377 261 F CB -0.057 39.064 39.000 0.201 0.000 1.051 261 F HN 0.109 nan 8.300 nan 0.000 0.511 262 L N -0.354 121.057 121.223 0.314 0.000 2.395 262 L HA -0.078 3.969 4.340 -0.489 0.000 0.218 262 L C 2.183 179.131 176.870 0.130 0.000 1.130 262 L CA 0.438 55.411 54.840 0.221 0.000 0.826 262 L CB -0.332 41.812 42.059 0.141 0.000 0.941 262 L HN 0.191 nan 8.230 nan 0.000 0.451 263 I N -1.072 119.547 120.570 0.082 0.000 2.339 263 I HA -0.274 3.602 4.170 -0.489 0.000 0.245 263 I C 2.687 178.898 176.117 0.157 0.000 1.096 263 I CA 0.873 62.225 61.300 0.086 0.000 1.408 263 I CB -0.063 37.962 38.000 0.043 0.000 1.092 263 I HN 0.438 nan 8.210 nan 0.000 0.423 264 C N 0.424 119.717 119.300 -0.011 0.000 2.508 264 C HA -0.154 4.013 4.460 -0.489 0.000 0.280 264 C C 2.617 177.451 174.990 -0.260 0.000 1.262 264 C CA 0.392 59.260 59.018 -0.251 0.000 1.706 264 C CB -1.237 26.222 27.740 -0.469 0.000 2.078 264 C HN 0.616 nan 8.230 nan 0.000 0.480 265 W N 0.045 121.208 121.300 -0.229 0.000 2.494 265 W HA 0.156 4.514 4.660 -0.504 0.000 0.286 265 W C 2.282 178.826 176.519 0.041 0.000 1.218 265 W CA -0.107 57.118 57.345 -0.200 0.000 1.313 265 W CB -0.455 28.635 29.460 -0.616 0.000 1.105 265 W HN 0.158 nan 8.180 nan 0.000 0.561 266 L N 0.805 122.214 121.223 0.310 0.000 2.021 266 L HA -0.189 3.857 4.340 -0.489 0.000 0.215 266 L C -0.493 176.507 176.870 0.217 0.000 1.074 266 L CA 2.242 57.266 54.840 0.307 0.000 0.760 266 L CB -2.324 39.872 42.059 0.228 0.000 0.889 266 L HN -0.175 nan 8.230 nan 0.000 0.433 267 P HA -0.264 nan 4.420 nan 0.000 0.215 267 P C 1.596 178.959 177.300 0.105 0.000 1.163 267 P CA 1.434 64.600 63.100 0.110 0.000 0.894 267 P CB -0.237 31.541 31.700 0.129 0.000 0.791 268 Y N 0.558 120.896 120.300 0.064 0.000 2.151 268 Y HA -0.274 3.989 4.550 -0.478 0.000 0.284 268 Y C 2.260 178.166 175.900 0.009 0.000 1.166 268 Y CA 1.736 59.862 58.100 0.044 0.000 1.163 268 Y CB -1.062 37.459 38.460 0.102 0.000 0.974 268 Y HN -0.121 nan 8.280 nan 0.000 0.511 269 A N -0.022 122.807 122.820 0.016 0.000 1.898 269 A HA -0.032 3.994 4.320 -0.489 0.000 0.216 269 A C 2.549 180.075 177.584 -0.097 0.000 1.181 269 A CA 1.439 53.413 52.037 -0.105 0.000 0.620 269 A CB -1.697 17.260 19.000 -0.073 0.000 0.819 269 A HN 0.577 nan 8.150 nan 0.000 0.442 270 G N -0.519 108.259 108.800 -0.036 0.000 2.503 270 G HA2 -0.193 3.473 3.960 -0.489 0.000 0.221 270 G HA3 -0.193 3.473 3.960 -0.489 0.000 0.221 270 G C 1.428 176.288 174.900 -0.067 0.000 1.131 270 G CA 1.665 46.754 45.100 -0.018 0.000 0.756 270 G HN 0.374 nan 8.290 nan 0.000 0.572 271 V N 0.812 120.586 119.914 -0.235 0.000 2.436 271 V HA 0.148 3.974 4.120 -0.489 0.000 0.240 271 V C 3.204 179.143 176.094 -0.258 0.000 1.040 271 V CA 1.369 63.452 62.300 -0.362 0.000 1.052 271 V CB -0.797 30.608 31.823 -0.697 0.000 0.707 271 V HN 0.437 nan 8.190 nan 0.000 0.469 272 A N 0.152 122.686 122.820 -0.478 0.000 1.940 272 A HA -0.321 3.706 4.320 -0.489 0.000 0.221 272 A C 2.111 179.497 177.584 -0.331 0.000 1.190 272 A CA 2.604 54.234 52.037 -0.679 0.000 0.647 272 A CB -0.769 17.456 19.000 -1.292 0.000 0.821 272 A HN 0.536 nan 8.150 nan 0.000 0.457 273 F N -1.227 118.540 119.950 -0.306 0.000 2.074 273 F HA -0.097 4.135 4.527 -0.491 0.000 0.293 273 F C 2.146 177.947 175.800 0.002 0.000 1.116 273 F CA 1.477 59.343 58.000 -0.224 0.000 1.212 273 F CB -1.044 37.758 39.000 -0.329 0.000 0.998 273 F HN 0.353 nan 8.300 nan 0.000 0.471 274 Y N 1.036 121.218 120.300 -0.196 0.000 2.181 274 Y HA -0.298 3.958 4.550 -0.490 0.000 0.284 274 Y C 2.190 178.056 175.900 -0.057 0.000 1.179 274 Y CA 1.970 59.966 58.100 -0.173 0.000 1.179 274 Y CB -0.628 37.817 38.460 -0.025 0.000 0.973 274 Y HN 0.210 nan 8.280 nan 0.000 0.519 275 I N -1.235 119.331 120.570 -0.007 0.000 2.076 275 I HA -0.353 3.523 4.170 -0.489 0.000 0.237 275 I C 2.229 178.356 176.117 0.017 0.000 1.059 275 I CA 1.760 63.077 61.300 0.029 0.000 1.317 275 I CB -0.816 37.227 38.000 0.071 0.000 1.037 275 I HN 0.252 nan 8.210 nan 0.000 0.398 276 F N 2.253 122.112 119.950 -0.152 0.000 2.024 276 F HA -0.387 3.848 4.527 -0.486 0.000 0.296 276 F C 2.988 178.667 175.800 -0.202 0.000 1.137 276 F CA 2.662 60.590 58.000 -0.120 0.000 1.200 276 F CB -1.140 37.810 39.000 -0.083 0.000 0.954 276 F HN 0.252 nan 8.300 nan 0.000 0.497 277 T N -2.280 112.044 114.554 -0.383 0.000 2.684 277 T HA -0.262 3.795 4.350 -0.489 0.000 0.267 277 T C 1.482 175.897 174.700 -0.475 0.000 1.036 277 T CA 1.977 63.765 62.100 -0.521 0.000 1.148 277 T CB -1.068 67.420 68.868 -0.633 0.000 0.863 277 T HN 0.464 nan 8.240 nan 0.000 0.436 278 H N 1.702 120.469 119.070 -0.506 0.000 2.645 278 H HA 0.394 4.656 4.556 -0.490 0.000 0.300 278 H C 0.447 175.624 175.328 -0.251 0.000 1.065 278 H CA -0.407 55.373 56.048 -0.447 0.000 1.173 278 H CB -0.568 28.687 29.762 -0.844 0.000 1.383 278 H HN 0.541 nan 8.280 nan 0.000 0.566 279 Q N 0.181 119.922 119.800 -0.097 0.000 2.310 279 Q HA 0.044 4.091 4.340 -0.489 0.000 0.315 279 Q C 0.996 177.012 176.000 0.027 0.000 1.081 279 Q CA 1.189 56.991 55.803 -0.002 0.000 0.981 279 Q CB 0.436 29.150 28.738 -0.040 0.000 1.184 279 Q HN 0.817 nan 8.270 nan 0.000 0.389 280 G N 1.414 110.267 108.800 0.089 0.000 2.175 280 G HA2 -0.270 3.397 3.960 -0.489 0.000 0.244 280 G HA3 -0.270 3.397 3.960 -0.489 0.000 0.244 280 G C -0.056 174.899 174.900 0.091 0.000 0.982 280 G CA 0.143 45.296 45.100 0.088 0.000 0.641 280 G HN 0.733 nan 8.290 nan 0.000 0.527 281 S N -0.157 115.623 115.700 0.133 0.000 2.448 281 S HA 0.574 4.751 4.470 -0.489 0.000 0.320 281 S C 0.641 175.336 174.600 0.159 0.000 1.071 281 S CA -0.289 57.994 58.200 0.138 0.000 1.113 281 S CB 1.183 64.482 63.200 0.166 0.000 0.972 281 S HN 0.852 nan 8.310 nan 0.000 0.465 282 c N 4.524 123.158 118.600 0.057 0.000 2.431 282 c HA 0.306 4.582 4.570 -0.489 0.000 0.397 282 c C 0.311 174.444 174.090 0.071 0.000 1.436 282 c CA 0.124 56.443 56.329 -0.017 0.000 1.596 282 c CB -2.317 40.182 42.510 -0.019 0.000 2.550 282 c HN 0.889 nan 8.230 nan 0.000 0.596 283 F N 0.654 120.605 119.950 0.001 0.000 2.741 283 F HA 0.735 4.968 4.527 -0.490 0.000 0.313 283 F C -0.021 175.819 175.800 0.067 0.000 1.153 283 F CA -0.728 57.214 58.000 -0.096 0.000 0.931 283 F CB 0.449 39.225 39.000 -0.373 0.000 1.335 283 F HN 0.672 nan 8.300 nan 0.000 0.460 284 G N -0.549 108.517 108.800 0.443 0.000 2.613 284 G HA2 0.635 4.302 3.960 -0.489 0.000 0.303 284 G HA3 0.635 4.302 3.960 -0.489 0.000 0.303 284 G C -2.580 172.593 174.900 0.455 0.000 1.312 284 G CA -1.872 43.448 45.100 0.367 0.000 1.036 284 G HN 0.601 nan 8.290 nan 0.000 0.513 285 P HA 0.241 nan 4.420 nan 0.000 0.249 285 P C 0.262 177.644 177.300 0.138 0.000 1.593 285 P CA 0.279 63.504 63.100 0.207 0.000 0.896 285 P CB -0.038 31.700 31.700 0.064 0.000 1.581 286 I N -3.180 117.510 120.570 0.201 0.000 4.670 286 I HA 0.111 3.988 4.170 -0.489 0.000 0.339 286 I C 1.401 177.619 176.117 0.168 0.000 1.310 286 I CA -0.138 61.227 61.300 0.109 0.000 1.288 286 I CB 0.058 38.083 38.000 0.043 0.000 1.427 286 I HN -0.206 nan 8.210 nan 0.000 0.494 287 F N 1.817 121.828 119.950 0.103 0.000 2.407 287 F HA -0.058 4.177 4.527 -0.488 0.000 0.299 287 F C 1.903 177.705 175.800 0.004 0.000 1.097 287 F CA 1.377 59.395 58.000 0.032 0.000 1.422 287 F CB 0.353 39.368 39.000 0.024 0.000 1.067 287 F HN 0.103 nan 8.300 nan 0.000 0.539 288 M N -1.608 118.046 119.600 0.091 0.000 2.260 288 M HA 0.214 4.400 4.480 -0.489 0.000 0.326 288 M C 1.159 177.589 176.300 0.216 0.000 0.930 288 M CA 0.685 56.027 55.300 0.071 0.000 1.051 288 M CB -0.448 32.309 32.600 0.262 0.000 1.748 288 M HN -0.160 nan 8.290 nan 0.000 0.606 289 T N 0.587 115.260 114.554 0.197 0.000 2.937 289 T HA 0.100 4.157 4.350 -0.489 0.000 0.260 289 T C 1.666 176.504 174.700 0.232 0.000 1.051 289 T CA 1.063 63.307 62.100 0.241 0.000 1.141 289 T CB 0.059 68.974 68.868 0.078 0.000 0.879 289 T HN 0.221 nan 8.240 nan 0.000 0.459 290 I N 1.644 122.264 120.570 0.084 0.000 2.110 290 I HA -0.031 3.846 4.170 -0.489 0.000 0.236 290 I C -0.651 175.555 176.117 0.150 0.000 1.068 290 I CA 1.116 62.443 61.300 0.046 0.000 1.333 290 I CB -2.499 35.470 38.000 -0.052 0.000 1.054 290 I HN 0.101 nan 8.210 nan 0.000 0.402 291 P HA -0.208 nan 4.420 nan 0.000 0.218 291 P C 1.651 179.119 177.300 0.280 0.000 1.154 291 P CA 2.479 65.709 63.100 0.217 0.000 0.872 291 P CB -0.015 31.758 31.700 0.121 0.000 0.790 292 A N -1.291 121.722 122.820 0.321 0.000 1.828 292 A HA -0.188 3.839 4.320 -0.489 0.000 0.215 292 A C 1.996 179.513 177.584 -0.112 0.000 1.203 292 A CA 1.637 53.742 52.037 0.113 0.000 0.614 292 A CB -1.822 17.308 19.000 0.217 0.000 0.844 292 A HN 0.072 nan 8.150 nan 0.000 0.445 293 F N -1.090 118.837 119.950 -0.038 0.000 2.250 293 F HA -0.116 4.121 4.527 -0.483 0.000 0.301 293 F C 1.969 177.716 175.800 -0.088 0.000 1.077 293 F CA 1.461 59.404 58.000 -0.096 0.000 1.348 293 F CB -0.591 38.283 39.000 -0.211 0.000 1.040 293 F HN 0.396 nan 8.300 nan 0.000 0.509 294 F N 0.793 120.718 119.950 -0.042 0.000 2.039 294 F HA 0.176 4.414 4.527 -0.480 0.000 0.294 294 F C 1.890 177.611 175.800 -0.132 0.000 1.130 294 F CA 0.351 58.308 58.000 -0.072 0.000 1.189 294 F CB -1.163 37.783 39.000 -0.089 0.000 0.983 294 F HN -0.142 nan 8.300 nan 0.000 0.471 298 S N 1.124 116.748 115.700 -0.128 0.000 2.641 298 S HA 0.420 4.596 4.470 -0.489 0.000 0.239 298 S C 1.282 175.826 174.600 -0.093 0.000 0.972 298 S CA 0.224 58.391 58.200 -0.055 0.000 0.954 298 S CB -0.371 62.923 63.200 0.158 0.000 0.767 298 S HN 1.127 nan 8.310 nan 0.000 0.539 299 A N -0.221 122.564 122.820 -0.058 0.000 2.674 299 A HA 0.731 4.757 4.320 -0.489 0.000 0.286 299 A C 0.613 178.174 177.584 -0.038 0.000 0.980 299 A CA -0.258 51.747 52.037 -0.053 0.000 1.028 299 A CB 0.409 19.394 19.000 -0.025 0.000 1.199 299 A HN 0.382 nan 8.150 nan 0.000 0.499 300 V N -1.703 118.150 119.914 -0.102 0.000 3.474 300 V HA -0.019 3.808 4.120 -0.489 0.000 0.195 300 V C 1.760 177.851 176.094 -0.005 0.000 1.431 300 V CA 1.024 63.311 62.300 -0.022 0.000 1.268 300 V CB -1.063 30.777 31.823 0.029 0.000 1.195 300 V HN 0.669 nan 8.190 nan 0.000 0.542 301 Y N 1.360 121.676 120.300 0.027 0.000 2.352 301 Y HA 0.028 4.291 4.550 -0.479 0.000 0.292 301 Y C 1.947 177.887 175.900 0.067 0.000 1.136 301 Y CA 1.601 59.726 58.100 0.042 0.000 1.227 301 Y CB -1.058 37.415 38.460 0.021 0.000 0.991 301 Y HN 0.215 nan 8.280 nan 0.000 0.545 302 N N 1.427 119.949 118.700 -0.298 0.000 2.106 302 N HA -0.078 4.368 4.740 -0.489 0.000 0.188 302 N C -0.823 174.714 175.510 0.045 0.000 1.029 302 N CA 1.703 54.709 53.050 -0.074 0.000 0.848 302 N CB -1.407 36.946 38.487 -0.222 0.000 1.007 302 N HN 0.346 nan 8.380 nan 0.000 0.423 303 P HA -0.027 nan 4.420 nan 0.000 0.225 303 P C 1.570 179.020 177.300 0.249 0.000 1.148 303 P CA 0.545 63.742 63.100 0.162 0.000 0.779 303 P CB 0.207 31.979 31.700 0.120 0.000 0.780 304 V N -0.531 119.502 119.914 0.199 0.000 2.302 304 V HA -0.162 3.664 4.120 -0.489 0.000 0.243 304 V C 2.276 178.501 176.094 0.218 0.000 1.036 304 V CA 1.343 63.763 62.300 0.200 0.000 1.020 304 V CB -0.984 30.944 31.823 0.175 0.000 0.657 304 V HN 0.042 nan 8.190 nan 0.000 0.453 305 I N -0.553 120.159 120.570 0.236 0.000 2.423 305 I HA -0.296 3.580 4.170 -0.489 0.000 0.254 305 I C 2.418 178.685 176.117 0.250 0.000 1.151 305 I CA 1.885 63.316 61.300 0.219 0.000 1.421 305 I CB -0.372 37.766 38.000 0.230 0.000 1.079 305 I HN 0.402 nan 8.210 nan 0.000 0.431 306 Y N 1.220 121.573 120.300 0.088 0.000 2.395 306 Y HA -0.043 4.212 4.550 -0.492 0.000 0.293 306 Y C 2.092 178.117 175.900 0.209 0.000 1.123 306 Y CA 1.142 59.273 58.100 0.051 0.000 1.227 306 Y CB -0.057 38.336 38.460 -0.113 0.000 1.012 306 Y HN 0.073 nan 8.280 nan 0.000 0.552 307 I N -1.009 119.716 120.570 0.259 0.000 3.462 307 I HA -0.110 3.766 4.170 -0.489 0.000 0.290 307 I C 1.419 177.609 176.117 0.122 0.000 1.236 307 I CA 0.316 61.740 61.300 0.206 0.000 1.418 307 I CB -0.062 38.048 38.000 0.184 0.000 1.102 307 I HN 0.079 nan 8.210 nan 0.000 0.441 308 M N -0.059 119.623 119.600 0.137 0.000 2.428 308 M HA 0.223 4.409 4.480 -0.489 0.000 0.239 308 M C 1.159 177.519 176.300 0.100 0.000 1.121 308 M CA 0.927 56.288 55.300 0.101 0.000 1.019 308 M CB 0.199 32.859 32.600 0.099 0.000 1.485 308 M HN 0.234 nan 8.290 nan 0.000 0.484 309 M N -1.392 118.284 119.600 0.127 0.000 2.414 309 M HA 0.218 4.405 4.480 -0.489 0.000 0.393 309 M C -0.016 176.358 176.300 0.124 0.000 1.055 309 M CA 0.036 55.405 55.300 0.115 0.000 0.937 309 M CB 0.985 33.659 32.600 0.123 0.000 1.631 309 M HN -0.028 nan 8.290 nan 0.000 0.567 310 N N 1.642 120.420 118.700 0.130 0.000 2.640 310 N HA 0.177 4.623 4.740 -0.489 0.000 0.262 310 N C 0.075 175.631 175.510 0.076 0.000 1.174 310 N CA 0.106 53.233 53.050 0.129 0.000 0.791 310 N CB 1.476 40.094 38.487 0.217 0.000 1.279 310 N HN 0.164 nan 8.380 nan 0.000 0.535 311 K N 1.951 122.376 120.400 0.041 0.000 2.001 311 K HA -0.238 3.789 4.320 -0.489 0.000 0.214 311 K C 1.615 178.197 176.600 -0.031 0.000 1.050 311 K CA 1.702 57.988 56.287 -0.002 0.000 0.934 311 K CB 0.091 32.589 32.500 -0.003 0.000 0.718 311 K HN 0.583 nan 8.250 nan 0.000 0.443 312 Q N -0.196 119.600 119.800 -0.006 0.000 2.047 312 Q HA -0.273 3.774 4.340 -0.489 0.000 0.211 312 Q C 2.024 177.987 176.000 -0.062 0.000 1.005 312 Q CA 2.498 58.284 55.803 -0.029 0.000 0.866 312 Q CB -0.437 28.307 28.738 0.011 0.000 0.938 312 Q HN 0.419 nan 8.270 nan 0.000 0.414 313 F N 1.113 120.970 119.950 -0.155 0.000 2.120 313 F HA -0.229 4.004 4.527 -0.490 0.000 0.300 313 F C 2.441 178.099 175.800 -0.237 0.000 1.095 313 F CA 2.220 60.064 58.000 -0.260 0.000 1.249 313 F CB -0.369 38.279 39.000 -0.587 0.000 0.995 313 F HN 0.076 nan 8.300 nan 0.000 0.480 314 R N 0.306 120.582 120.500 -0.373 0.000 2.115 314 R HA -0.144 3.903 4.340 -0.489 0.000 0.230 314 R C 1.952 178.067 176.300 -0.308 0.000 1.111 314 R CA 1.876 57.748 56.100 -0.379 0.000 0.976 314 R CB -0.523 29.687 30.300 -0.150 0.000 0.870 314 R HN 0.454 nan 8.270 nan 0.000 0.445 315 N N -0.910 117.652 118.700 -0.231 0.000 2.331 315 N HA -0.111 4.335 4.740 -0.489 0.000 0.180 315 N C 1.440 176.816 175.510 -0.224 0.000 1.019 315 N CA 0.848 53.788 53.050 -0.182 0.000 0.881 315 N CB 0.067 38.472 38.487 -0.136 0.000 0.972 315 N HN 0.233 nan 8.380 nan 0.000 0.435 316 C N 0.342 119.450 119.300 -0.319 0.000 2.505 316 C HA 0.126 4.292 4.460 -0.489 0.000 0.279 316 C C 2.654 177.524 174.990 -0.200 0.000 1.316 316 C CA 0.003 58.798 59.018 -0.371 0.000 1.720 316 C CB -0.620 26.739 27.740 -0.634 0.000 2.050 316 C HN 0.512 nan 8.230 nan 0.000 0.493 317 M N 0.537 119.888 119.600 -0.416 0.000 2.279 317 M HA -0.102 4.085 4.480 -0.489 0.000 0.264 317 M C 1.601 177.784 176.300 -0.195 0.000 1.062 317 M CA 1.849 56.919 55.300 -0.384 0.000 1.099 317 M CB -0.137 32.011 32.600 -0.752 0.000 1.394 317 M HN 0.232 nan 8.290 nan 0.000 0.426 318 V N 0.007 119.812 119.914 -0.181 0.000 3.406 318 V HA -0.087 3.739 4.120 -0.489 0.000 0.263 318 V C 1.851 177.907 176.094 -0.063 0.000 1.172 318 V CA 1.448 63.687 62.300 -0.102 0.000 1.140 318 V CB -0.392 31.372 31.823 -0.097 0.000 0.784 318 V HN 0.510 nan 8.190 nan 0.000 0.467 319 T N -0.982 113.536 114.554 -0.060 0.000 3.035 319 T HA -0.077 3.979 4.350 -0.489 0.000 0.259 319 T C 1.978 176.690 174.700 0.020 0.000 1.078 319 T CA 1.373 63.461 62.100 -0.020 0.000 1.132 319 T CB 0.040 68.891 68.868 -0.028 0.000 0.900 319 T HN 0.427 nan 8.240 nan 0.000 0.480 320 T N 2.542 117.111 114.554 0.025 0.000 2.668 320 T HA 0.102 4.158 4.350 -0.489 0.000 0.262 320 T C 1.952 176.660 174.700 0.014 0.000 1.045 320 T CA 0.874 62.974 62.100 0.000 0.000 1.152 320 T CB -0.388 68.452 68.868 -0.048 0.000 0.864 320 T HN 0.200 nan 8.240 nan 0.000 0.419 321 L N 0.389 121.619 121.223 0.012 0.000 1.976 321 L HA -0.084 3.962 4.340 -0.489 0.000 0.209 321 L C 2.719 179.598 176.870 0.016 0.000 1.071 321 L CA 0.989 55.843 54.840 0.023 0.000 0.746 321 L CB -0.690 41.378 42.059 0.015 0.000 0.890 321 L HN 0.303 nan 8.230 nan 0.000 0.432 322 C N -0.631 118.671 119.300 0.004 0.000 2.460 322 C HA 0.026 4.192 4.460 -0.489 0.000 0.291 322 C C 1.192 176.186 174.990 0.006 0.000 1.493 322 C CA -0.954 58.065 59.018 0.003 0.000 1.748 322 C CB -2.028 25.708 27.740 -0.006 0.000 1.656 322 C HN 0.722 nan 8.230 nan 0.000 0.576 323 C N -0.870 118.437 119.300 0.011 0.000 0.168 323 C HA 0.221 4.387 4.460 -0.489 0.000 0.017 323 C C 1.540 176.535 174.990 0.008 0.000 0.171 323 C CA 1.164 60.190 59.018 0.013 0.000 0.499 323 C CB -1.408 26.340 27.740 0.014 0.000 3.212 323 C HN 1.347 nan 8.230 nan 0.000 1.118 324 G N 3.615 112.421 108.800 0.009 0.000 2.629 324 G HA2 -0.259 3.407 3.960 -0.489 0.000 0.313 324 G HA3 -0.259 3.407 3.960 -0.489 0.000 0.313 324 G C -0.255 174.646 174.900 0.003 0.000 1.217 324 G CA 1.280 46.383 45.100 0.005 0.000 0.994 324 G HN 1.131 nan 8.290 nan 0.000 0.549 325 K N -0.125 120.272 120.400 -0.005 0.000 2.349 325 K HA 0.481 4.507 4.320 -0.489 0.000 0.243 325 K C 1.224 177.814 176.600 -0.018 0.000 1.058 325 K CA -0.426 55.852 56.287 -0.015 0.000 0.871 325 K CB 1.058 33.545 32.500 -0.021 0.000 1.337 325 K HN 0.472 nan 8.250 nan 0.000 0.469 326 N N 0.232 118.916 118.700 -0.028 0.000 1.645 326 N HA -0.290 4.157 4.740 -0.489 0.000 0.125 326 N C -1.975 173.525 175.510 -0.017 0.000 0.509 326 N CA 2.771 55.805 53.050 -0.027 0.000 0.797 326 N CB -0.904 37.565 38.487 -0.029 0.000 0.729 326 N HN 0.579 nan 8.380 nan 0.000 1.336 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 nan 63.100 nan 0.000 0.800 327 P CB 0.000 nan 31.700 nan 0.000 0.726