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 1vc4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRPDLSRVPG VLGEIARKRA SEVAPYPLPE PPSVPSFKEA LLRPGLSVIA DATA SEQUENCE EVKRQSPSEG LIREVDPVEA ALAYARGGAR AVSVLTEPHR FGGSLLDLKR DATA SEQUENCE VREAVDLPLL RKDFVVDPFM LEEARAFGAS AALLIVALLG ELTGAYLEEA DATA SEQUENCE RRLGLEALVE VHTERELEIA LEAGAEVLGI NNRDLATLHI NLETAPRLGR DATA SEQUENCE LARKRGFGGV LVAESGYSRK EELKALEGLF DAVLIGTSLM RAPDLEAALR DATA SEQUENCE ELVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.420 176.300 0.200 0.000 1.140 1 M CA 0.000 55.357 55.300 0.096 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 R N 4.490 125.086 120.500 0.159 0.000 2.349 2 R HA 0.604 4.964 4.340 0.034 0.000 0.299 2 R C -2.332 174.040 176.300 0.118 0.000 1.027 2 R CA -1.496 54.708 56.100 0.173 0.000 0.958 2 R CB 0.590 30.962 30.300 0.119 0.000 1.047 2 R HN 0.420 nan 8.270 nan 0.000 0.468 3 P HA -0.029 nan 4.420 nan 0.000 0.274 3 P C -0.855 176.459 177.300 0.024 0.000 1.231 3 P CA -0.271 62.841 63.100 0.019 0.000 0.790 3 P CB 0.679 32.338 31.700 -0.068 0.000 0.951 4 D N 1.927 122.338 120.400 0.019 0.000 2.338 4 D HA 0.081 4.741 4.640 0.034 0.000 0.255 4 D C 0.657 176.965 176.300 0.013 0.000 1.237 4 D CA -0.056 53.956 54.000 0.019 0.000 0.883 4 D CB 0.057 40.868 40.800 0.018 0.000 1.087 4 D HN 0.244 nan 8.370 nan 0.000 0.485 5 L N 2.953 124.185 121.223 0.016 0.000 2.628 5 L HA 0.015 4.375 4.340 0.034 0.000 0.229 5 L C 2.216 179.093 176.870 0.012 0.000 1.137 5 L CA -0.080 54.769 54.840 0.014 0.000 0.909 5 L CB -0.125 41.945 42.059 0.019 0.000 1.137 5 L HN 0.335 nan 8.230 nan 0.000 0.470 6 S N 0.326 116.032 115.700 0.011 0.000 2.399 6 S HA -0.169 4.321 4.470 0.034 0.000 0.231 6 S C 1.850 176.454 174.600 0.007 0.000 1.022 6 S CA 0.809 59.014 58.200 0.008 0.000 0.983 6 S CB -0.179 63.026 63.200 0.008 0.000 0.803 6 S HN 0.502 nan 8.310 nan 0.000 0.480 7 R N 0.637 121.142 120.500 0.009 0.000 2.393 7 R HA 0.335 4.695 4.340 0.034 0.000 0.244 7 R C -0.610 175.697 176.300 0.011 0.000 0.920 7 R CA -0.131 55.975 56.100 0.009 0.000 1.076 7 R CB 0.439 30.745 30.300 0.010 0.000 1.119 7 R HN 0.254 nan 8.270 nan 0.000 0.524 8 V N 5.090 125.011 119.914 0.013 0.000 2.479 8 V HA 0.076 4.216 4.120 0.034 0.000 0.281 8 V C -1.496 174.606 176.094 0.013 0.000 1.031 8 V CA -1.070 61.240 62.300 0.017 0.000 1.038 8 V CB 0.480 32.316 31.823 0.023 0.000 0.981 8 V HN 0.089 nan 8.190 nan 0.000 0.478 9 P HA 0.407 nan 4.420 nan 0.000 0.278 9 P C 0.579 177.884 177.300 0.008 0.000 1.266 9 P CA 0.625 63.731 63.100 0.010 0.000 0.807 9 P CB 1.062 32.770 31.700 0.013 0.000 1.094 10 G N -0.149 108.652 108.800 0.001 0.000 2.582 10 G HA2 -0.321 3.659 3.960 0.034 0.000 0.300 10 G HA3 -0.321 3.659 3.960 0.034 0.000 0.300 10 G C 1.023 175.917 174.900 -0.010 0.000 1.300 10 G CA 0.599 45.697 45.100 -0.003 0.000 0.959 10 G HN 0.333 nan 8.290 nan 0.000 0.548 11 V N 0.147 120.055 119.914 -0.010 0.000 2.287 11 V HA -0.201 3.940 4.120 0.034 0.000 0.248 11 V C 2.918 178.996 176.094 -0.027 0.000 1.053 11 V CA 2.784 65.069 62.300 -0.024 0.000 1.027 11 V CB -0.958 30.856 31.823 -0.016 0.000 0.646 11 V HN 0.750 nan 8.190 nan 0.000 0.447 12 L N 1.567 122.803 121.223 0.021 0.000 1.990 12 L HA -0.132 4.228 4.340 0.034 0.000 0.213 12 L C 2.381 179.256 176.870 0.009 0.000 1.072 12 L CA 2.671 57.547 54.840 0.061 0.000 0.755 12 L CB -1.446 40.678 42.059 0.108 0.000 0.889 12 L HN 0.283 nan 8.230 nan 0.000 0.432 13 G N -1.159 107.646 108.800 0.007 0.000 2.446 13 G HA2 -0.330 3.650 3.960 0.034 0.000 0.217 13 G HA3 -0.330 3.650 3.960 0.034 0.000 0.217 13 G C 1.507 176.389 174.900 -0.030 0.000 1.168 13 G CA 0.801 45.900 45.100 -0.002 0.000 0.771 13 G HN 0.530 nan 8.290 nan 0.000 0.551 14 E N 0.673 120.845 120.200 -0.047 0.000 2.051 14 E HA -0.117 4.254 4.350 0.034 0.000 0.192 14 E C 2.621 179.162 176.600 -0.098 0.000 0.991 14 E CA 0.895 57.257 56.400 -0.065 0.000 0.799 14 E CB -0.289 29.372 29.700 -0.066 0.000 0.748 14 E HN 0.513 nan 8.360 nan 0.000 0.449 15 I N 1.049 121.523 120.570 -0.159 0.000 2.179 15 I HA -0.273 3.917 4.170 0.034 0.000 0.242 15 I C 2.711 178.698 176.117 -0.217 0.000 1.088 15 I CA 1.143 62.281 61.300 -0.270 0.000 1.357 15 I CB -0.446 37.188 38.000 -0.609 0.000 1.051 15 I HN 0.106 nan 8.210 nan 0.000 0.409 16 A N 0.916 123.648 122.820 -0.148 0.000 1.877 16 A HA -0.215 4.125 4.320 0.034 0.000 0.216 16 A C 2.390 179.981 177.584 0.011 0.000 1.186 16 A CA 1.582 53.614 52.037 -0.008 0.000 0.620 16 A CB -0.603 18.432 19.000 0.058 0.000 0.822 16 A HN 0.319 nan 8.150 nan 0.000 0.443 17 R N -0.803 119.692 120.500 -0.009 0.000 2.096 17 R HA -0.133 4.228 4.340 0.034 0.000 0.235 17 R C 2.264 178.563 176.300 -0.002 0.000 1.127 17 R CA 1.575 57.675 56.100 -0.001 0.000 0.968 17 R CB -0.193 30.100 30.300 -0.012 0.000 0.861 17 R HN 0.455 nan 8.270 nan 0.000 0.440 18 K N 0.779 121.166 120.400 -0.022 0.000 2.057 18 K HA -0.077 4.263 4.320 0.034 0.000 0.206 18 K C 1.976 178.605 176.600 0.049 0.000 1.050 18 K CA 1.298 57.570 56.287 -0.026 0.000 0.935 18 K CB 0.069 32.515 32.500 -0.090 0.000 0.715 18 K HN -0.090 nan 8.250 nan 0.000 0.439 19 R N 0.286 120.832 120.500 0.077 0.000 2.081 19 R HA -0.005 4.355 4.340 0.034 0.000 0.235 19 R C 2.258 178.626 176.300 0.113 0.000 1.131 19 R CA 1.403 57.578 56.100 0.126 0.000 0.960 19 R CB -1.176 29.208 30.300 0.140 0.000 0.856 19 R HN 0.363 nan 8.270 nan 0.000 0.436 20 A N 1.148 124.020 122.820 0.087 0.000 1.972 20 A HA -0.167 4.173 4.320 0.034 0.000 0.219 20 A C 2.255 179.880 177.584 0.068 0.000 1.169 20 A CA 1.995 54.082 52.037 0.083 0.000 0.635 20 A CB -0.487 18.552 19.000 0.065 0.000 0.810 20 A HN 0.474 nan 8.150 nan 0.000 0.446 21 S N 0.357 116.089 115.700 0.053 0.000 2.461 21 S HA -0.095 4.395 4.470 0.034 0.000 0.228 21 S C 1.274 175.905 174.600 0.051 0.000 1.005 21 S CA 0.933 59.156 58.200 0.039 0.000 0.942 21 S CB -0.362 62.847 63.200 0.016 0.000 0.776 21 S HN 0.803 nan 8.310 nan 0.000 0.514 22 E N 0.772 121.019 120.200 0.080 0.000 2.501 22 E HA 0.285 4.656 4.350 0.034 0.000 0.201 22 E C -0.532 176.129 176.600 0.103 0.000 1.016 22 E CA -0.324 56.132 56.400 0.093 0.000 0.920 22 E CB 0.244 30.024 29.700 0.134 0.000 1.023 22 E HN 0.260 nan 8.360 nan 0.000 0.474 23 V N 2.086 122.062 119.914 0.102 0.000 2.470 23 V HA 0.397 4.537 4.120 0.034 0.000 0.276 23 V C 0.090 176.205 176.094 0.034 0.000 1.040 23 V CA 0.077 62.446 62.300 0.116 0.000 1.008 23 V CB 0.833 32.737 31.823 0.136 0.000 0.990 23 V HN 0.401 nan 8.190 nan 0.000 0.477 24 A N 7.165 129.974 122.820 -0.017 0.000 2.599 24 A HA 0.719 5.059 4.320 0.034 0.000 0.281 24 A C -2.762 174.608 177.584 -0.356 0.000 1.137 24 A CA -1.364 50.604 52.037 -0.115 0.000 0.767 24 A CB 1.015 20.004 19.000 -0.018 0.000 1.266 24 A HN 0.659 nan 8.150 nan 0.000 0.420 25 P HA 0.321 nan 4.420 nan 0.000 0.264 25 P C -0.872 176.122 177.300 -0.510 0.000 1.183 25 P CA 0.770 63.062 63.100 -1.347 0.000 0.763 25 P CB -0.041 31.195 31.700 -0.774 0.000 0.807 26 Y N 0.878 120.965 120.300 -0.356 0.000 2.615 26 Y HA 0.723 5.293 4.550 0.033 0.000 0.341 26 Y C -2.974 173.030 175.900 0.173 0.000 1.089 26 Y CA -3.678 54.421 58.100 -0.002 0.000 1.049 26 Y CB -0.403 38.095 38.460 0.064 0.000 1.296 26 Y HN 0.189 nan 8.280 nan 0.000 0.470 27 P HA 0.195 nan 4.420 nan 0.000 0.261 27 P C -1.060 176.352 177.300 0.186 0.000 1.183 27 P CA 0.492 63.701 63.100 0.182 0.000 0.761 27 P CB 0.422 32.227 31.700 0.175 0.000 0.785 28 L N 5.408 126.650 121.223 0.032 0.000 2.342 28 L HA 0.565 4.926 4.340 0.034 0.000 0.271 28 L C -1.636 175.161 176.870 -0.122 0.000 1.008 28 L CA -2.060 52.731 54.840 -0.082 0.000 0.818 28 L CB 1.607 43.527 42.059 -0.233 0.000 1.296 28 L HN 0.326 nan 8.230 nan 0.000 0.427 29 P HA 0.187 nan 4.420 nan 0.000 0.276 29 P C -0.867 176.318 177.300 -0.193 0.000 1.261 29 P CA -0.592 62.405 63.100 -0.171 0.000 0.800 29 P CB 0.780 32.366 31.700 -0.189 0.000 1.066 30 E N 0.807 120.933 120.200 -0.123 0.000 2.392 30 E HA 0.149 4.519 4.350 0.034 0.000 0.264 30 E C -1.959 174.561 176.600 -0.132 0.000 1.024 30 E CA -1.340 54.995 56.400 -0.109 0.000 0.903 30 E CB -0.280 29.380 29.700 -0.067 0.000 0.963 30 E HN 0.333 nan 8.360 nan 0.000 0.432 31 P HA 0.032 nan 4.420 nan 0.000 0.267 31 P C -2.301 174.952 177.300 -0.078 0.000 1.205 31 P CA -0.699 62.330 63.100 -0.119 0.000 0.765 31 P CB 0.047 31.686 31.700 -0.101 0.000 0.828 32 P HA 0.189 nan 4.420 nan 0.000 0.279 32 P C -0.691 176.594 177.300 -0.024 0.000 1.276 32 P CA -0.448 62.631 63.100 -0.035 0.000 0.801 32 P CB 0.855 32.542 31.700 -0.021 0.000 1.127 33 S N -0.463 115.230 115.700 -0.012 0.000 2.548 33 S HA 0.385 4.875 4.470 0.034 0.000 0.277 33 S C 0.312 174.914 174.600 0.002 0.000 1.315 33 S CA -0.480 57.716 58.200 -0.005 0.000 1.050 33 S CB 0.117 63.317 63.200 -0.001 0.000 0.918 33 S HN 0.427 nan 8.310 nan 0.000 0.497 34 V N 1.220 121.138 119.914 0.006 0.000 2.925 34 V HA 0.763 4.903 4.120 0.034 0.000 0.311 34 V C -2.540 173.570 176.094 0.026 0.000 1.104 34 V CA -2.232 60.078 62.300 0.016 0.000 0.954 34 V CB 1.239 33.069 31.823 0.012 0.000 1.022 34 V HN 0.693 nan 8.190 nan 0.000 0.427 35 P HA 0.272 nan 4.420 nan 0.000 0.274 35 P C -0.135 177.206 177.300 0.069 0.000 1.246 35 P CA -0.056 63.072 63.100 0.047 0.000 0.795 35 P CB 1.231 32.961 31.700 0.050 0.000 1.006 36 S N 0.367 116.106 115.700 0.065 0.000 2.505 36 S HA 0.096 4.586 4.470 0.034 0.000 0.276 36 S C 0.790 175.472 174.600 0.136 0.000 1.274 36 S CA -0.646 57.606 58.200 0.088 0.000 1.053 36 S CB -0.585 62.645 63.200 0.050 0.000 0.919 36 S HN 0.398 nan 8.310 nan 0.000 0.490 37 F N 5.471 125.423 119.950 0.004 0.000 2.128 37 F HA 0.094 4.640 4.527 0.031 0.000 0.295 37 F C 2.175 177.981 175.800 0.009 0.000 1.100 37 F CA 1.785 59.789 58.000 0.006 0.000 1.260 37 F CB -0.391 38.613 39.000 0.007 0.000 1.009 37 F HN 0.712 nan 8.300 nan 0.000 0.476 38 K N 0.043 120.467 120.400 0.040 0.000 2.063 38 K HA -0.265 4.075 4.320 0.034 0.000 0.208 38 K C 2.138 178.681 176.600 -0.095 0.000 1.048 38 K CA 1.847 58.092 56.287 -0.070 0.000 0.928 38 K CB -0.283 32.232 32.500 0.026 0.000 0.713 38 K HN 0.187 nan 8.250 nan 0.000 0.442 39 E N 0.460 120.634 120.200 -0.043 0.000 2.077 39 E HA -0.124 4.246 4.350 0.034 0.000 0.193 39 E C 1.638 178.200 176.600 -0.065 0.000 0.989 39 E CA 1.543 57.918 56.400 -0.043 0.000 0.800 39 E CB -0.260 29.431 29.700 -0.015 0.000 0.746 39 E HN 0.403 nan 8.360 nan 0.000 0.452 40 A N 0.319 123.093 122.820 -0.075 0.000 1.933 40 A HA -0.133 4.207 4.320 0.034 0.000 0.218 40 A C 2.220 179.727 177.584 -0.128 0.000 1.175 40 A CA 1.412 53.399 52.037 -0.083 0.000 0.628 40 A CB -0.667 18.294 19.000 -0.065 0.000 0.814 40 A HN 0.337 nan 8.150 nan 0.000 0.444 41 L N -0.893 120.204 121.223 -0.209 0.000 2.376 41 L HA -0.002 4.358 4.340 0.034 0.000 0.219 41 L C 1.792 178.588 176.870 -0.123 0.000 1.133 41 L CA 0.379 55.094 54.840 -0.207 0.000 0.816 41 L CB -0.359 41.506 42.059 -0.323 0.000 0.933 41 L HN 0.321 nan 8.230 nan 0.000 0.449 42 L N -0.500 120.662 121.223 -0.101 0.000 2.599 42 L HA 0.048 4.408 4.340 0.034 0.000 0.230 42 L C 1.179 178.015 176.870 -0.056 0.000 1.141 42 L CA -0.048 54.749 54.840 -0.071 0.000 0.877 42 L CB -0.270 41.750 42.059 -0.065 0.000 1.009 42 L HN 0.186 nan 8.230 nan 0.000 0.447 43 R N 0.442 120.909 120.500 -0.056 0.000 2.774 43 R HA 0.131 4.491 4.340 0.034 0.000 0.269 43 R C -2.072 174.205 176.300 -0.038 0.000 1.068 43 R CA -1.643 54.431 56.100 -0.042 0.000 1.180 43 R CB -0.410 29.866 30.300 -0.040 0.000 1.077 43 R HN -0.150 nan 8.270 nan 0.000 0.513 44 P HA -0.011 nan 4.420 nan 0.000 0.261 44 P C -0.103 177.181 177.300 -0.026 0.000 1.183 44 P CA 1.043 64.127 63.100 -0.026 0.000 0.761 44 P CB 0.461 32.148 31.700 -0.021 0.000 0.785 45 G N 2.340 111.126 108.800 -0.023 0.000 2.796 45 G HA2 -0.201 3.779 3.960 0.034 0.000 0.571 45 G HA3 -0.201 3.779 3.960 0.034 0.000 0.571 45 G C -0.992 173.892 174.900 -0.027 0.000 1.370 45 G CA -0.909 44.178 45.100 -0.022 0.000 0.856 45 G HN 0.657 nan 8.290 nan 0.000 0.538 46 L N 1.108 122.314 121.223 -0.029 0.000 2.530 46 L HA 0.502 4.862 4.340 0.034 0.000 0.273 46 L C 1.008 177.844 176.870 -0.057 0.000 1.141 46 L CA 0.471 55.288 54.840 -0.039 0.000 0.905 46 L CB 0.178 42.202 42.059 -0.058 0.000 1.202 46 L HN 0.691 nan 8.230 nan 0.000 0.473 47 S N 3.896 119.561 115.700 -0.059 0.000 2.545 47 S HA 0.428 4.919 4.470 0.034 0.000 0.275 47 S C -0.252 174.295 174.600 -0.089 0.000 1.299 47 S CA -0.708 57.447 58.200 -0.075 0.000 1.048 47 S CB 1.255 64.400 63.200 -0.091 0.000 0.938 47 S HN 0.428 nan 8.310 nan 0.000 0.496 48 V N 4.677 124.539 119.914 -0.088 0.000 2.394 48 V HA 0.357 4.498 4.120 0.034 0.000 0.282 48 V C -0.102 175.936 176.094 -0.094 0.000 1.031 48 V CA -0.487 61.752 62.300 -0.101 0.000 0.881 48 V CB 0.966 32.725 31.823 -0.106 0.000 0.982 48 V HN 0.751 nan 8.190 nan 0.000 0.451 49 I N 4.809 125.329 120.570 -0.082 0.000 2.306 49 I HA 0.505 4.695 4.170 0.034 0.000 0.288 49 I C 0.665 176.716 176.117 -0.111 0.000 1.036 49 I CA -0.184 61.093 61.300 -0.038 0.000 1.221 49 I CB 1.241 39.270 38.000 0.049 0.000 1.385 49 I HN 0.673 nan 8.210 nan 0.000 0.472 50 A N 6.028 128.721 122.820 -0.212 0.000 2.328 50 A HA 0.374 4.714 4.320 0.034 0.000 0.284 50 A C -0.095 177.303 177.584 -0.309 0.000 1.160 50 A CA -0.327 51.401 52.037 -0.515 0.000 0.818 50 A CB 0.491 18.804 19.000 -1.144 0.000 1.087 50 A HN 0.753 nan 8.150 nan 0.000 0.504 51 E N 1.796 121.871 120.200 -0.209 0.000 2.166 51 E HA 0.490 4.860 4.350 0.034 0.000 0.275 51 E C -0.752 175.972 176.600 0.207 0.000 0.941 51 E CA -0.684 55.728 56.400 0.021 0.000 0.784 51 E CB 1.366 31.074 29.700 0.013 0.000 1.115 51 E HN 0.633 nan 8.360 nan 0.000 0.399 52 V N 2.174 122.223 119.914 0.224 0.000 2.435 52 V HA 0.711 4.851 4.120 0.034 0.000 0.290 52 V C -0.845 175.327 176.094 0.129 0.000 1.030 52 V CA -0.607 61.824 62.300 0.218 0.000 0.881 52 V CB 0.924 32.849 31.823 0.170 0.000 0.983 52 V HN 0.759 nan 8.190 nan 0.000 0.445 53 K N 3.163 123.642 120.400 0.132 0.000 2.583 53 K HA 0.513 4.853 4.320 0.034 0.000 0.260 53 K C -0.338 176.336 176.600 0.124 0.000 0.931 53 K CA -0.907 55.464 56.287 0.140 0.000 0.849 53 K CB 1.948 34.572 32.500 0.207 0.000 1.347 53 K HN 0.412 nan 8.250 nan 0.000 0.425 54 R N 0.501 121.064 120.500 0.106 0.000 2.193 54 R HA -0.002 4.358 4.340 0.034 0.000 0.213 54 R C 0.226 176.567 176.300 0.069 0.000 1.055 54 R CA 0.959 57.102 56.100 0.072 0.000 0.995 54 R CB 0.376 30.707 30.300 0.051 0.000 0.893 54 R HN 0.648 nan 8.270 nan 0.000 0.459 55 Q N 0.043 119.901 119.800 0.095 0.000 2.359 55 Q HA 0.237 4.597 4.340 0.034 0.000 0.274 55 Q C -1.572 174.451 176.000 0.038 0.000 1.074 55 Q CA -0.423 55.406 55.803 0.043 0.000 0.810 55 Q CB 2.388 31.125 28.738 -0.002 0.000 1.342 55 Q HN -0.080 nan 8.270 nan 0.000 0.427 56 S N 3.972 119.664 115.700 -0.013 0.000 2.601 56 S HA 0.415 4.905 4.470 0.034 0.000 0.312 56 S C -2.168 172.357 174.600 -0.125 0.000 1.107 56 S CA -1.654 56.530 58.200 -0.027 0.000 1.129 56 S CB 1.039 64.255 63.200 0.026 0.000 0.982 56 S HN 0.562 nan 8.310 nan 0.000 0.469 57 P HA -0.044 nan 4.420 nan 0.000 0.216 57 P C 1.209 178.435 177.300 -0.123 0.000 1.150 57 P CA 0.953 63.895 63.100 -0.264 0.000 0.837 57 P CB 0.211 31.642 31.700 -0.449 0.000 0.786 58 S N -1.004 114.654 115.700 -0.070 0.000 2.406 58 S HA -0.035 4.455 4.470 0.034 0.000 0.224 58 S C 1.490 176.077 174.600 -0.021 0.000 1.030 58 S CA 1.020 59.204 58.200 -0.028 0.000 0.958 58 S CB -0.330 62.869 63.200 -0.001 0.000 0.811 58 S HN 0.199 nan 8.310 nan 0.000 0.489 59 E N -0.030 120.160 120.200 -0.016 0.000 2.421 59 E HA 0.311 4.681 4.350 0.034 0.000 0.209 59 E C 1.318 177.911 176.600 -0.011 0.000 0.871 59 E CA 0.588 56.983 56.400 -0.009 0.000 1.064 59 E CB -0.136 29.565 29.700 0.002 0.000 1.075 59 E HN 0.370 nan 8.360 nan 0.000 0.513 60 G N 2.289 111.079 108.800 -0.017 0.000 2.575 60 G HA2 -0.345 3.635 3.960 0.034 0.000 0.267 60 G HA3 -0.345 3.635 3.960 0.034 0.000 0.267 60 G C 0.422 175.321 174.900 -0.001 0.000 1.264 60 G CA 0.060 45.149 45.100 -0.017 0.000 0.935 60 G HN 0.333 nan 8.290 nan 0.000 0.568 61 L N -1.715 119.507 121.223 -0.002 0.000 4.001 61 L HA -0.170 4.190 4.340 0.034 0.000 0.413 61 L C 0.559 177.436 176.870 0.012 0.000 1.185 61 L CA 0.201 55.044 54.840 0.005 0.000 0.963 61 L CB -1.183 40.879 42.059 0.006 0.000 1.976 61 L HN 0.550 nan 8.230 nan 0.000 0.939 62 I N 2.137 122.716 120.570 0.015 0.000 2.308 62 I HA 0.121 4.311 4.170 0.034 0.000 0.293 62 I C 1.253 177.381 176.117 0.018 0.000 1.078 62 I CA 0.059 61.374 61.300 0.024 0.000 1.292 62 I CB 0.695 38.717 38.000 0.037 0.000 1.423 62 I HN 0.212 nan 8.210 nan 0.000 0.493 63 R N 5.145 125.655 120.500 0.016 0.000 2.822 63 R HA 0.081 4.441 4.340 0.034 0.000 0.277 63 R C -0.031 176.274 176.300 0.009 0.000 1.102 63 R CA -0.536 55.570 56.100 0.010 0.000 1.207 63 R CB 0.011 30.315 30.300 0.008 0.000 1.139 63 R HN 0.395 nan 8.270 nan 0.000 0.557 64 E N -0.134 120.069 120.200 0.004 0.000 2.415 64 E HA 0.205 4.575 4.350 0.034 0.000 0.260 64 E C -1.043 175.556 176.600 -0.002 0.000 1.016 64 E CA 0.025 56.426 56.400 0.002 0.000 0.924 64 E CB 0.333 30.033 29.700 -0.001 0.000 0.961 64 E HN 0.439 nan 8.360 nan 0.000 0.459 65 V N 3.721 123.633 119.914 -0.003 0.000 3.178 65 V HA 0.355 4.495 4.120 0.034 0.000 0.302 65 V C -1.621 174.463 176.094 -0.016 0.000 1.262 65 V CA -0.888 61.404 62.300 -0.014 0.000 1.030 65 V CB 2.524 34.338 31.823 -0.016 0.000 1.074 65 V HN 0.821 nan 8.190 nan 0.000 0.438 66 D N 3.906 124.288 120.400 -0.030 0.000 2.233 66 D HA 0.582 5.242 4.640 0.034 0.000 0.240 66 D C -1.910 174.366 176.300 -0.041 0.000 1.074 66 D CA -1.796 52.187 54.000 -0.029 0.000 0.838 66 D CB 2.668 43.450 40.800 -0.030 0.000 1.124 66 D HN 0.294 nan 8.370 nan 0.000 0.475 67 P HA -0.168 nan 4.420 nan 0.000 0.216 67 P C 1.246 178.525 177.300 -0.034 0.000 1.150 67 P CA 0.573 63.662 63.100 -0.018 0.000 0.837 67 P CB 0.292 31.994 31.700 0.003 0.000 0.786 68 V N -0.031 119.865 119.914 -0.031 0.000 2.323 68 V HA -0.223 3.917 4.120 0.034 0.000 0.244 68 V C 2.490 178.552 176.094 -0.055 0.000 1.041 68 V CA 1.958 64.240 62.300 -0.029 0.000 1.025 68 V CB -1.141 30.671 31.823 -0.018 0.000 0.656 68 V HN 0.193 nan 8.190 nan 0.000 0.451 69 E N 0.417 120.577 120.200 -0.066 0.000 2.110 69 E HA -0.219 4.151 4.350 0.034 0.000 0.193 69 E C 2.179 178.685 176.600 -0.156 0.000 0.988 69 E CA 1.374 57.724 56.400 -0.084 0.000 0.804 69 E CB -0.223 29.435 29.700 -0.069 0.000 0.745 69 E HN 0.555 nan 8.360 nan 0.000 0.458 70 A N 1.171 123.860 122.820 -0.218 0.000 1.902 70 A HA -0.071 4.269 4.320 0.034 0.000 0.217 70 A C 2.419 179.635 177.584 -0.614 0.000 1.181 70 A CA 1.736 53.488 52.037 -0.476 0.000 0.623 70 A CB -0.818 17.925 19.000 -0.427 0.000 0.818 70 A HN 0.423 nan 8.150 nan 0.000 0.443 71 A N -0.304 122.371 122.820 -0.241 0.000 1.902 71 A HA -0.035 4.305 4.320 0.034 0.000 0.217 71 A C 2.171 179.756 177.584 0.001 0.000 1.181 71 A CA 1.504 53.529 52.037 -0.020 0.000 0.623 71 A CB -0.598 18.428 19.000 0.044 0.000 0.818 71 A HN 0.468 nan 8.150 nan 0.000 0.443 72 L N -0.870 120.327 121.223 -0.044 0.000 2.056 72 L HA -0.173 4.187 4.340 0.034 0.000 0.207 72 L C 3.089 179.951 176.870 -0.014 0.000 1.078 72 L CA 1.015 55.846 54.840 -0.014 0.000 0.749 72 L CB -0.499 41.546 42.059 -0.023 0.000 0.901 72 L HN 0.435 nan 8.230 nan 0.000 0.433 73 A N -0.750 122.022 122.820 -0.080 0.000 1.898 73 A HA -0.223 4.118 4.320 0.034 0.000 0.216 73 A C 2.077 179.696 177.584 0.059 0.000 1.181 73 A CA 1.353 53.357 52.037 -0.056 0.000 0.620 73 A CB -0.760 18.155 19.000 -0.141 0.000 0.819 73 A HN 0.317 nan 8.150 nan 0.000 0.442 74 Y N 0.028 120.337 120.300 0.015 0.000 2.128 74 Y HA -0.146 4.414 4.550 0.017 0.000 0.284 74 Y C 3.002 178.911 175.900 0.014 0.000 1.154 74 Y CA 0.393 58.502 58.100 0.016 0.000 1.149 74 Y CB -1.284 37.189 38.460 0.021 0.000 0.976 74 Y HN 0.336 nan 8.280 nan 0.000 0.505 75 A N 0.134 123.069 122.820 0.191 0.000 1.865 75 A HA -0.248 4.093 4.320 0.034 0.000 0.217 75 A C 2.320 179.949 177.584 0.075 0.000 1.191 75 A CA 2.132 54.233 52.037 0.107 0.000 0.623 75 A CB -0.705 18.342 19.000 0.079 0.000 0.826 75 A HN 0.316 nan 8.150 nan 0.000 0.444 76 R N -0.593 119.945 120.500 0.064 0.000 2.159 76 R HA -0.080 4.280 4.340 0.034 0.000 0.237 76 R C 2.022 178.351 176.300 0.049 0.000 1.131 76 R CA 1.232 57.358 56.100 0.044 0.000 0.982 76 R CB -0.614 29.705 30.300 0.031 0.000 0.868 76 R HN 0.528 nan 8.270 nan 0.000 0.453 77 G N -2.223 106.621 108.800 0.073 0.000 2.813 77 G HA2 0.194 4.174 3.960 0.034 0.000 0.209 77 G HA3 0.194 4.174 3.960 0.034 0.000 0.209 77 G C 0.770 175.699 174.900 0.049 0.000 1.150 77 G CA 0.464 45.606 45.100 0.069 0.000 0.785 77 G HN 0.489 nan 8.290 nan 0.000 0.535 78 G N -1.551 107.275 108.800 0.044 0.000 2.175 78 G HA2 0.192 4.172 3.960 0.034 0.000 0.182 78 G HA3 0.192 4.172 3.960 0.034 0.000 0.182 78 G C 0.462 175.366 174.900 0.007 0.000 1.003 78 G CA 0.078 45.190 45.100 0.020 0.000 0.666 78 G HN 1.184 nan 8.290 nan 0.000 0.506 79 A N -0.077 122.754 122.820 0.019 0.000 2.445 79 A HA 0.704 5.044 4.320 0.034 0.000 0.242 79 A C 1.210 178.794 177.584 0.001 0.000 1.075 79 A CA 0.855 52.885 52.037 -0.012 0.000 0.777 79 A CB 0.264 19.255 19.000 -0.015 0.000 1.013 79 A HN 0.433 nan 8.150 nan 0.000 0.493 80 R N 0.271 120.759 120.500 -0.021 0.000 2.308 80 R HA 0.404 4.765 4.340 0.034 0.000 0.202 80 R C 0.217 176.519 176.300 0.003 0.000 0.898 80 R CA 0.874 56.962 56.100 -0.019 0.000 1.046 80 R CB 0.446 30.714 30.300 -0.053 0.000 1.026 80 R HN 0.836 nan 8.270 nan 0.000 0.512 81 A N -0.095 122.742 122.820 0.029 0.000 2.612 81 A HA 0.599 4.939 4.320 0.034 0.000 0.293 81 A C -1.505 176.149 177.584 0.116 0.000 1.075 81 A CA -0.565 51.544 52.037 0.121 0.000 0.680 81 A CB 1.771 20.895 19.000 0.206 0.000 1.279 81 A HN -0.068 nan 8.150 nan 0.000 0.411 82 V N 0.917 120.918 119.914 0.146 0.000 2.588 82 V HA 0.681 4.821 4.120 0.034 0.000 0.304 82 V C 0.218 176.366 176.094 0.090 0.000 1.042 82 V CA -0.468 61.899 62.300 0.112 0.000 0.877 82 V CB 1.847 33.754 31.823 0.140 0.000 0.996 82 V HN 1.021 nan 8.190 nan 0.000 0.425 83 S N 4.083 119.819 115.700 0.060 0.000 2.442 83 S HA 0.675 5.166 4.470 0.034 0.000 0.297 83 S C -0.753 173.857 174.600 0.016 0.000 1.131 83 S CA -0.438 57.770 58.200 0.013 0.000 1.092 83 S CB 1.110 64.309 63.200 -0.001 0.000 0.998 83 S HN 0.507 nan 8.310 nan 0.000 0.478 84 V N 6.630 126.535 119.914 -0.015 0.000 2.378 84 V HA 0.385 4.526 4.120 0.034 0.000 0.288 84 V C -0.208 175.858 176.094 -0.046 0.000 1.016 84 V CA -0.985 61.312 62.300 -0.005 0.000 0.840 84 V CB 1.407 33.231 31.823 0.001 0.000 0.994 84 V HN 0.771 nan 8.190 nan 0.000 0.431 85 L N 5.272 126.468 121.223 -0.044 0.000 2.410 85 L HA 0.258 4.618 4.340 0.034 0.000 0.273 85 L C 1.319 178.168 176.870 -0.035 0.000 1.144 85 L CA 0.856 55.639 54.840 -0.094 0.000 0.863 85 L CB 1.292 43.302 42.059 -0.081 0.000 1.140 85 L HN 0.951 nan 8.230 nan 0.000 0.463 86 T N -1.537 112.994 114.554 -0.038 0.000 3.040 86 T HA 0.124 4.495 4.350 0.034 0.000 0.266 86 T C 0.520 175.239 174.700 0.033 0.000 1.005 86 T CA -0.421 61.678 62.100 -0.002 0.000 0.906 86 T CB 0.403 69.267 68.868 -0.006 0.000 1.082 86 T HN 0.395 nan 8.240 nan 0.000 0.531 87 E N 3.635 123.879 120.200 0.073 0.000 2.257 87 E HA 0.168 4.539 4.350 0.034 0.000 0.278 87 E C -1.693 174.972 176.600 0.110 0.000 1.049 87 E CA -2.092 54.401 56.400 0.156 0.000 0.876 87 E CB 1.721 31.629 29.700 0.346 0.000 1.035 87 E HN 0.160 nan 8.360 nan 0.000 0.419 88 P HA -0.038 nan 4.420 nan 0.000 0.224 88 P C 0.772 177.954 177.300 -0.196 0.000 1.159 88 P CA 0.754 63.746 63.100 -0.179 0.000 0.824 88 P CB 0.392 31.888 31.700 -0.341 0.000 0.833 89 H N -0.217 118.889 119.070 0.061 0.000 2.470 89 H HA 0.179 4.756 4.556 0.034 0.000 0.289 89 H C 1.881 177.198 175.328 -0.018 0.000 1.033 89 H CA 0.942 56.998 56.048 0.013 0.000 1.331 89 H CB 0.243 29.998 29.762 -0.013 0.000 1.414 89 H HN 0.122 nan 8.280 nan 0.000 0.545 90 R N -0.711 119.839 120.500 0.082 0.000 2.342 90 R HA 0.112 4.473 4.340 0.034 0.000 0.204 90 R C 0.980 177.123 176.300 -0.262 0.000 0.882 90 R CA 0.135 56.164 56.100 -0.119 0.000 1.041 90 R CB 0.153 30.314 30.300 -0.232 0.000 1.188 90 R HN 0.198 nan 8.270 nan 0.000 0.598 91 F N 0.330 120.304 119.950 0.040 0.000 2.678 91 F HA 0.284 4.828 4.527 0.029 0.000 0.305 91 F C 1.342 177.157 175.800 0.026 0.000 1.090 91 F CA 0.373 58.403 58.000 0.049 0.000 1.272 91 F CB 0.546 39.598 39.000 0.087 0.000 1.060 91 F HN 0.169 nan 8.300 nan 0.000 0.576 92 G N 1.026 109.908 108.800 0.137 0.000 2.233 92 G HA2 -0.231 3.749 3.960 0.034 0.000 0.270 92 G HA3 -0.231 3.749 3.960 0.034 0.000 0.270 92 G C 0.737 175.679 174.900 0.069 0.000 1.011 92 G CA 0.122 45.265 45.100 0.072 0.000 0.762 92 G HN 0.709 nan 8.290 nan 0.000 0.511 93 G N -1.109 107.748 108.800 0.096 0.000 2.532 93 G HA2 0.928 4.908 3.960 0.034 0.000 0.291 93 G HA3 0.928 4.908 3.960 0.034 0.000 0.291 93 G C 0.110 175.014 174.900 0.007 0.000 1.349 93 G CA 0.574 45.707 45.100 0.055 0.000 1.038 93 G HN 1.861 nan 8.290 nan 0.000 0.518 94 S N -2.041 113.654 115.700 -0.007 0.000 2.595 94 S HA 0.242 4.732 4.470 0.034 0.000 0.270 94 S C 0.332 174.908 174.600 -0.040 0.000 1.145 94 S CA -0.392 57.789 58.200 -0.031 0.000 0.825 94 S CB 1.190 64.363 63.200 -0.044 0.000 1.107 94 S HN 0.874 nan 8.310 nan 0.000 0.461 95 L N 1.198 122.388 121.223 -0.056 0.000 2.131 95 L HA 0.143 4.503 4.340 0.034 0.000 0.210 95 L C 2.120 178.910 176.870 -0.133 0.000 1.092 95 L CA 1.795 56.583 54.840 -0.087 0.000 0.759 95 L CB -0.897 41.095 42.059 -0.112 0.000 0.903 95 L HN 0.839 nan 8.230 nan 0.000 0.435 96 L N -0.444 120.702 121.223 -0.129 0.000 2.079 96 L HA -0.241 4.119 4.340 0.034 0.000 0.210 96 L C 2.004 178.830 176.870 -0.074 0.000 1.081 96 L CA 1.901 56.668 54.840 -0.121 0.000 0.752 96 L CB -1.018 40.985 42.059 -0.093 0.000 0.896 96 L HN 0.313 nan 8.230 nan 0.000 0.433 97 D N -0.585 119.785 120.400 -0.050 0.000 2.123 97 D HA -0.219 4.441 4.640 0.034 0.000 0.196 97 D C 2.176 178.465 176.300 -0.019 0.000 0.992 97 D CA 1.664 55.649 54.000 -0.025 0.000 0.833 97 D CB -0.326 40.468 40.800 -0.010 0.000 0.954 97 D HN 0.369 nan 8.370 nan 0.000 0.455 98 L N 1.330 122.538 121.223 -0.026 0.000 2.012 98 L HA -0.184 4.177 4.340 0.034 0.000 0.210 98 L C 1.887 178.758 176.870 0.003 0.000 1.073 98 L CA 1.852 56.687 54.840 -0.009 0.000 0.748 98 L CB -0.374 41.681 42.059 -0.008 0.000 0.891 98 L HN -0.108 nan 8.230 nan 0.000 0.431 99 K N -0.723 119.663 120.400 -0.024 0.000 2.063 99 K HA -0.183 4.157 4.320 0.034 0.000 0.208 99 K C 2.184 178.791 176.600 0.011 0.000 1.048 99 K CA 1.809 58.097 56.287 0.001 0.000 0.928 99 K CB -0.299 32.163 32.500 -0.063 0.000 0.713 99 K HN 0.363 nan 8.250 nan 0.000 0.442 100 R N 0.637 121.133 120.500 -0.007 0.000 2.073 100 R HA -0.093 4.267 4.340 0.034 0.000 0.234 100 R C 2.407 178.713 176.300 0.010 0.000 1.134 100 R CA 1.342 57.442 56.100 -0.000 0.000 0.952 100 R CB -0.596 29.698 30.300 -0.010 0.000 0.850 100 R HN 0.001 nan 8.270 nan 0.000 0.433 101 V N 1.276 121.197 119.914 0.013 0.000 2.343 101 V HA -0.266 3.874 4.120 0.034 0.000 0.247 101 V C 2.401 178.513 176.094 0.031 0.000 1.051 101 V CA 1.960 64.273 62.300 0.023 0.000 1.036 101 V CB -0.540 31.301 31.823 0.031 0.000 0.654 101 V HN 0.234 nan 8.190 nan 0.000 0.451 102 R N 1.073 121.593 120.500 0.034 0.000 2.103 102 R HA -0.226 4.135 4.340 0.034 0.000 0.242 102 R C 2.115 178.438 176.300 0.038 0.000 1.142 102 R CA 2.197 58.321 56.100 0.041 0.000 0.960 102 R CB -0.598 29.735 30.300 0.054 0.000 0.858 102 R HN 0.552 nan 8.270 nan 0.000 0.439 103 E N -0.517 119.704 120.200 0.034 0.000 2.208 103 E HA 0.020 4.390 4.350 0.034 0.000 0.193 103 E C 1.541 178.155 176.600 0.023 0.000 0.988 103 E CA 1.388 57.805 56.400 0.029 0.000 0.828 103 E CB -0.171 29.544 29.700 0.026 0.000 0.763 103 E HN 0.413 nan 8.360 nan 0.000 0.478 104 A N 0.215 123.048 122.820 0.022 0.000 1.943 104 A HA 0.214 4.554 4.320 0.034 0.000 0.213 104 A C 1.047 178.645 177.584 0.023 0.000 1.181 104 A CA 0.844 52.892 52.037 0.018 0.000 0.653 104 A CB -0.159 18.848 19.000 0.012 0.000 0.833 104 A HN 0.226 nan 8.150 nan 0.000 0.451 105 V N -4.083 115.849 119.914 0.031 0.000 3.113 105 V HA 0.578 4.718 4.120 0.034 0.000 0.316 105 V C -0.317 175.801 176.094 0.039 0.000 1.125 105 V CA -0.554 61.769 62.300 0.037 0.000 1.026 105 V CB 1.698 33.551 31.823 0.050 0.000 1.080 105 V HN 0.146 nan 8.190 nan 0.000 0.444 106 D N 0.452 120.876 120.400 0.039 0.000 2.389 106 D HA 0.271 4.932 4.640 0.034 0.000 0.206 106 D C 0.780 177.108 176.300 0.047 0.000 1.055 106 D CA 0.317 54.340 54.000 0.038 0.000 0.856 106 D CB 0.376 41.194 40.800 0.031 0.000 0.957 106 D HN 0.474 nan 8.370 nan 0.000 0.509 107 L N 3.076 124.333 121.223 0.057 0.000 2.461 107 L HA 0.135 4.495 4.340 0.034 0.000 0.272 107 L C -1.900 175.023 176.870 0.088 0.000 1.197 107 L CA -1.330 53.552 54.840 0.070 0.000 0.836 107 L CB -0.121 41.985 42.059 0.079 0.000 1.105 107 L HN -0.201 nan 8.230 nan 0.000 0.477 108 P HA 0.132 nan 4.420 nan 0.000 0.271 108 P C -1.007 176.390 177.300 0.161 0.000 1.216 108 P CA 0.050 63.244 63.100 0.157 0.000 0.776 108 P CB 0.731 32.580 31.700 0.250 0.000 0.881 109 L N 2.860 124.121 121.223 0.064 0.000 2.331 109 L HA 0.524 4.885 4.340 0.034 0.000 0.275 109 L C 0.246 177.017 176.870 -0.165 0.000 1.022 109 L CA -1.216 53.623 54.840 -0.001 0.000 0.812 109 L CB 1.548 43.608 42.059 0.003 0.000 1.257 109 L HN 0.255 nan 8.230 nan 0.000 0.435 110 L N 3.166 124.267 121.223 -0.203 0.000 2.305 110 L HA 0.449 4.809 4.340 0.034 0.000 0.284 110 L C -0.108 176.646 176.870 -0.193 0.000 1.013 110 L CA -0.221 54.406 54.840 -0.355 0.000 0.819 110 L CB 1.364 43.186 42.059 -0.395 0.000 1.227 110 L HN 0.537 nan 8.230 nan 0.000 0.417 111 R N 3.947 124.339 120.500 -0.181 0.000 2.242 111 R HA 0.222 4.583 4.340 0.034 0.000 0.334 111 R C -0.688 175.523 176.300 -0.150 0.000 1.071 111 R CA -0.490 55.537 56.100 -0.122 0.000 0.922 111 R CB 0.393 30.642 30.300 -0.086 0.000 1.023 111 R HN 0.569 nan 8.270 nan 0.000 0.458 112 K N 3.578 123.884 120.400 -0.156 0.000 2.263 112 K HA 0.163 4.503 4.320 0.034 0.000 0.282 112 K C -1.194 175.258 176.600 -0.247 0.000 1.089 112 K CA -0.194 55.955 56.287 -0.230 0.000 0.907 112 K CB 0.589 32.944 32.500 -0.241 0.000 1.148 112 K HN 0.579 nan 8.250 nan 0.000 0.470 113 D N 2.255 122.491 120.400 -0.274 0.000 2.838 113 D HA 0.293 4.953 4.640 0.034 0.000 0.334 113 D C -1.286 174.824 176.300 -0.316 0.000 1.315 113 D CA -0.516 53.400 54.000 -0.141 0.000 0.917 113 D CB 0.667 41.479 40.800 0.020 0.000 1.435 113 D HN 0.222 nan 8.370 nan 0.000 0.517 114 F N 1.152 121.090 119.950 -0.020 0.000 2.307 114 F HA 0.323 4.869 4.527 0.033 0.000 0.369 114 F C 0.328 176.138 175.800 0.016 0.000 1.076 114 F CA -0.747 57.252 58.000 -0.001 0.000 1.149 114 F CB 1.328 40.345 39.000 0.028 0.000 1.410 114 F HN -0.102 nan 8.300 nan 0.000 0.481 115 V N 4.044 124.004 119.914 0.077 0.000 2.425 115 V HA 0.042 4.182 4.120 0.034 0.000 0.276 115 V C 0.808 176.944 176.094 0.069 0.000 1.017 115 V CA 0.233 62.590 62.300 0.094 0.000 1.062 115 V CB 0.560 32.429 31.823 0.077 0.000 0.997 115 V HN 0.655 nan 8.190 nan 0.000 0.476 116 V N 0.388 120.383 119.914 0.134 0.000 3.330 116 V HA 0.529 4.669 4.120 0.034 0.000 0.309 116 V C 0.119 176.336 176.094 0.206 0.000 1.481 116 V CA -0.024 62.338 62.300 0.102 0.000 1.068 116 V CB 0.529 32.414 31.823 0.104 0.000 0.935 116 V HN 0.795 nan 8.190 nan 0.000 0.453 117 D N 0.071 120.660 120.400 0.315 0.000 2.803 117 D HA 0.349 5.009 4.640 0.034 0.000 0.218 117 D C -2.629 173.855 176.300 0.306 0.000 1.245 117 D CA -1.058 53.136 54.000 0.323 0.000 0.821 117 D CB 3.099 44.040 40.800 0.236 0.000 1.626 117 D HN -0.136 nan 8.370 nan 0.000 0.487 118 P HA -0.056 nan 4.420 nan 0.000 0.219 118 P C 1.382 178.696 177.300 0.024 0.000 1.146 118 P CA 0.669 63.719 63.100 -0.084 0.000 0.808 118 P CB -0.039 31.545 31.700 -0.193 0.000 0.779 119 F N -0.234 119.708 119.950 -0.014 0.000 2.202 119 F HA -0.178 4.369 4.527 0.034 0.000 0.301 119 F C 2.023 177.821 175.800 -0.003 0.000 1.082 119 F CA 1.439 59.423 58.000 -0.027 0.000 1.313 119 F CB -0.470 38.519 39.000 -0.019 0.000 1.024 119 F HN -0.209 nan 8.300 nan 0.000 0.495 120 M N -0.315 119.299 119.600 0.023 0.000 2.279 120 M HA -0.194 4.306 4.480 0.034 0.000 0.264 120 M C 1.990 178.224 176.300 -0.111 0.000 1.062 120 M CA 1.313 56.595 55.300 -0.029 0.000 1.099 120 M CB -0.386 32.283 32.600 0.115 0.000 1.394 120 M HN 0.254 nan 8.290 nan 0.000 0.426 121 L N -0.584 120.582 121.223 -0.094 0.000 2.095 121 L HA -0.143 4.217 4.340 0.034 0.000 0.204 121 L C 2.447 179.208 176.870 -0.181 0.000 1.080 121 L CA 1.159 55.939 54.840 -0.099 0.000 0.759 121 L CB -0.649 41.372 42.059 -0.063 0.000 0.914 121 L HN 0.332 nan 8.230 nan 0.000 0.439 122 E N 0.597 120.636 120.200 -0.269 0.000 2.077 122 E HA -0.293 4.078 4.350 0.034 0.000 0.193 122 E C 2.068 178.429 176.600 -0.398 0.000 0.989 122 E CA 1.417 57.626 56.400 -0.317 0.000 0.800 122 E CB 0.090 29.586 29.700 -0.339 0.000 0.746 122 E HN 0.420 nan 8.360 nan 0.000 0.452 123 E N -0.148 119.712 120.200 -0.567 0.000 2.051 123 E HA -0.223 4.147 4.350 0.034 0.000 0.192 123 E C 1.972 178.529 176.600 -0.072 0.000 0.991 123 E CA 1.035 57.197 56.400 -0.396 0.000 0.799 123 E CB -0.172 29.255 29.700 -0.455 0.000 0.748 123 E HN 0.347 nan 8.360 nan 0.000 0.449 124 A N 1.260 124.031 122.820 -0.083 0.000 1.883 124 A HA -0.240 4.100 4.320 0.034 0.000 0.217 124 A C 2.185 179.749 177.584 -0.033 0.000 1.186 124 A CA 1.947 53.973 52.037 -0.018 0.000 0.624 124 A CB -0.584 18.384 19.000 -0.054 0.000 0.822 124 A HN 0.170 nan 8.150 nan 0.000 0.444 125 R N 0.012 120.455 120.500 -0.096 0.000 2.075 125 R HA 0.021 4.381 4.340 0.034 0.000 0.232 125 R C 2.124 178.341 176.300 -0.138 0.000 1.126 125 R CA 1.821 57.860 56.100 -0.102 0.000 0.963 125 R CB -0.821 29.411 30.300 -0.113 0.000 0.858 125 R HN 0.387 nan 8.270 nan 0.000 0.435 126 A N -0.802 121.878 122.820 -0.234 0.000 2.019 126 A HA -0.077 4.263 4.320 0.034 0.000 0.219 126 A C 1.416 178.685 177.584 -0.525 0.000 1.164 126 A CA 1.134 52.924 52.037 -0.412 0.000 0.644 126 A CB -0.527 18.120 19.000 -0.588 0.000 0.805 126 A HN 0.410 nan 8.150 nan 0.000 0.449 127 F N -1.008 118.914 119.950 -0.046 0.000 2.668 127 F HA 0.405 4.952 4.527 0.034 0.000 0.297 127 F C 1.598 177.386 175.800 -0.021 0.000 1.124 127 F CA 0.578 58.567 58.000 -0.019 0.000 1.353 127 F CB 0.526 39.525 39.000 -0.002 0.000 0.992 127 F HN 0.337 nan 8.300 nan 0.000 0.524 128 G N 0.422 109.260 108.800 0.064 0.000 2.157 128 G HA2 -0.155 3.826 3.960 0.034 0.000 0.239 128 G HA3 -0.155 3.826 3.960 0.034 0.000 0.239 128 G C 0.242 175.155 174.900 0.022 0.000 0.982 128 G CA -0.222 44.904 45.100 0.043 0.000 0.650 128 G HN 0.593 nan 8.290 nan 0.000 0.527 129 A N 0.257 123.081 122.820 0.007 0.000 2.401 129 A HA 0.771 5.111 4.320 0.034 0.000 0.259 129 A C 1.420 178.968 177.584 -0.059 0.000 1.103 129 A CA 1.062 53.077 52.037 -0.037 0.000 0.789 129 A CB 0.720 19.685 19.000 -0.058 0.000 1.035 129 A HN 0.797 nan 8.150 nan 0.000 0.491 130 S N 0.652 116.305 115.700 -0.078 0.000 2.425 130 S HA 0.349 4.839 4.470 0.034 0.000 0.225 130 S C 0.854 175.380 174.600 -0.124 0.000 1.024 130 S CA 0.970 59.138 58.200 -0.054 0.000 0.951 130 S CB -0.039 63.177 63.200 0.028 0.000 0.796 130 S HN 1.239 nan 8.310 nan 0.000 0.498 131 A N 0.173 122.825 122.820 -0.280 0.000 2.594 131 A HA 0.870 5.210 4.320 0.034 0.000 0.291 131 A C -1.313 176.092 177.584 -0.297 0.000 1.105 131 A CA -0.435 51.400 52.037 -0.337 0.000 0.694 131 A CB 1.259 19.851 19.000 -0.681 0.000 1.291 131 A HN 0.368 nan 8.150 nan 0.000 0.410 132 A N 0.111 122.807 122.820 -0.207 0.000 2.435 132 A HA 0.711 5.052 4.320 0.034 0.000 0.304 132 A C -1.044 176.457 177.584 -0.138 0.000 1.064 132 A CA -0.534 51.410 52.037 -0.155 0.000 0.727 132 A CB 1.144 20.090 19.000 -0.089 0.000 1.284 132 A HN 1.743 nan 8.150 nan 0.000 0.415 133 L N 1.699 122.835 121.223 -0.146 0.000 2.367 133 L HA 0.558 4.918 4.340 0.034 0.000 0.275 133 L C -0.941 175.865 176.870 -0.107 0.000 1.129 133 L CA 0.264 55.020 54.840 -0.140 0.000 0.839 133 L CB 0.292 42.226 42.059 -0.207 0.000 1.133 133 L HN 0.557 nan 8.230 nan 0.000 0.453 134 L N 6.983 128.159 121.223 -0.077 0.000 2.343 134 L HA 0.476 4.836 4.340 0.034 0.000 0.278 134 L C -0.722 176.102 176.870 -0.078 0.000 0.996 134 L CA -0.458 54.346 54.840 -0.062 0.000 0.831 134 L CB 1.611 43.663 42.059 -0.011 0.000 1.232 134 L HN 0.551 nan 8.230 nan 0.000 0.413 135 I N 3.675 124.185 120.570 -0.099 0.000 2.307 135 I HA 0.113 4.304 4.170 0.034 0.000 0.289 135 I C 1.264 177.348 176.117 -0.055 0.000 1.021 135 I CA -0.400 60.854 61.300 -0.078 0.000 1.224 135 I CB 1.800 39.748 38.000 -0.088 0.000 1.376 135 I HN 0.416 nan 8.210 nan 0.000 0.470 136 V N 5.526 125.420 119.914 -0.033 0.000 2.469 136 V HA -0.288 3.853 4.120 0.034 0.000 0.251 136 V C 2.455 178.542 176.094 -0.012 0.000 1.064 136 V CA 2.161 64.446 62.300 -0.025 0.000 1.066 136 V CB -0.696 31.121 31.823 -0.010 0.000 0.667 136 V HN 0.967 nan 8.190 nan 0.000 0.461 137 A N -0.724 122.100 122.820 0.006 0.000 2.070 137 A HA -0.072 4.268 4.320 0.034 0.000 0.220 137 A C 2.184 179.776 177.584 0.014 0.000 1.159 137 A CA 1.511 53.562 52.037 0.022 0.000 0.656 137 A CB -0.269 18.753 19.000 0.038 0.000 0.800 137 A HN 0.535 nan 8.150 nan 0.000 0.453 138 L N -1.601 119.620 121.223 -0.003 0.000 2.269 138 L HA 0.109 4.469 4.340 0.034 0.000 0.200 138 L C 2.250 179.082 176.870 -0.063 0.000 1.069 138 L CA 0.429 55.263 54.840 -0.011 0.000 0.804 138 L CB -0.323 41.741 42.059 0.009 0.000 0.987 138 L HN 0.300 nan 8.230 nan 0.000 0.468 139 L N -0.523 120.631 121.223 -0.115 0.000 2.240 139 L HA 0.100 4.460 4.340 0.034 0.000 0.211 139 L C 1.641 178.456 176.870 -0.091 0.000 1.106 139 L CA 0.593 55.324 54.840 -0.182 0.000 0.793 139 L CB -0.957 40.928 42.059 -0.290 0.000 0.927 139 L HN 0.459 nan 8.230 nan 0.000 0.446 140 G N 0.694 109.465 108.800 -0.048 0.000 2.611 140 G HA2 -0.355 3.626 3.960 0.034 0.000 0.301 140 G HA3 -0.355 3.626 3.960 0.034 0.000 0.301 140 G C 0.654 175.549 174.900 -0.010 0.000 1.233 140 G CA 0.357 45.446 45.100 -0.019 0.000 0.993 140 G HN 0.279 nan 8.290 nan 0.000 0.553 141 E N 0.560 120.762 120.200 0.004 0.000 2.516 141 E HA 0.124 4.494 4.350 0.034 0.000 0.199 141 E C 2.309 178.929 176.600 0.033 0.000 1.069 141 E CA 0.257 56.668 56.400 0.017 0.000 0.876 141 E CB -0.027 29.685 29.700 0.020 0.000 0.843 141 E HN 0.463 nan 8.360 nan 0.000 0.530 142 L N -0.049 121.191 121.223 0.028 0.000 2.607 142 L HA 0.029 4.389 4.340 0.034 0.000 0.228 142 L C 1.799 178.730 176.870 0.103 0.000 1.123 142 L CA 0.125 55.014 54.840 0.083 0.000 0.890 142 L CB 0.105 42.216 42.059 0.087 0.000 1.103 142 L HN 0.004 nan 8.230 nan 0.000 0.468 143 T N -0.206 114.369 114.554 0.034 0.000 2.720 143 T HA -0.162 4.208 4.350 0.034 0.000 0.268 143 T C 1.870 176.630 174.700 0.101 0.000 1.037 143 T CA 1.616 63.739 62.100 0.039 0.000 1.144 143 T CB -0.246 68.627 68.868 0.009 0.000 0.864 143 T HN 0.573 nan 8.240 nan 0.000 0.444 144 G N 0.943 109.793 108.800 0.084 0.000 2.418 144 G HA2 -0.034 3.946 3.960 0.034 0.000 0.217 144 G HA3 -0.034 3.946 3.960 0.034 0.000 0.217 144 G C 1.826 176.784 174.900 0.096 0.000 1.158 144 G CA 0.886 46.032 45.100 0.078 0.000 0.771 144 G HN 0.581 nan 8.290 nan 0.000 0.545 145 A N -0.042 122.853 122.820 0.126 0.000 1.902 145 A HA 0.025 4.365 4.320 0.034 0.000 0.217 145 A C 2.237 179.872 177.584 0.085 0.000 1.181 145 A CA 1.462 53.560 52.037 0.102 0.000 0.623 145 A CB -0.587 18.487 19.000 0.123 0.000 0.818 145 A HN 0.376 nan 8.150 nan 0.000 0.443 146 Y N -0.998 119.307 120.300 0.009 0.000 2.242 146 Y HA -0.091 4.479 4.550 0.034 0.000 0.291 146 Y C 2.195 178.095 175.900 -0.000 0.000 1.137 146 Y CA 1.238 59.341 58.100 0.005 0.000 1.181 146 Y CB -0.404 38.060 38.460 0.006 0.000 0.989 146 Y HN 0.328 nan 8.280 nan 0.000 0.527 147 L N 0.400 121.714 121.223 0.152 0.000 2.046 147 L HA -0.170 4.190 4.340 0.034 0.000 0.208 147 L C 2.253 179.149 176.870 0.042 0.000 1.077 147 L CA 2.048 56.938 54.840 0.084 0.000 0.747 147 L CB -0.753 41.351 42.059 0.075 0.000 0.896 147 L HN 0.169 nan 8.230 nan 0.000 0.432 148 E N -0.244 119.975 120.200 0.032 0.000 2.106 148 E HA -0.272 4.098 4.350 0.034 0.000 0.192 148 E C 2.088 178.676 176.600 -0.020 0.000 0.984 148 E CA 1.392 57.797 56.400 0.007 0.000 0.806 148 E CB -0.222 29.482 29.700 0.007 0.000 0.750 148 E HN 0.542 nan 8.360 nan 0.000 0.458 149 E N 0.178 120.349 120.200 -0.050 0.000 2.110 149 E HA -0.107 4.263 4.350 0.034 0.000 0.193 149 E C 1.822 178.382 176.600 -0.067 0.000 0.988 149 E CA 1.590 57.935 56.400 -0.090 0.000 0.804 149 E CB -0.626 28.961 29.700 -0.189 0.000 0.745 149 E HN 0.317 nan 8.360 nan 0.000 0.458 150 A N 0.879 123.675 122.820 -0.040 0.000 1.902 150 A HA -0.186 4.155 4.320 0.034 0.000 0.217 150 A C 2.222 179.791 177.584 -0.024 0.000 1.181 150 A CA 1.659 53.678 52.037 -0.030 0.000 0.623 150 A CB -0.485 18.513 19.000 -0.003 0.000 0.818 150 A HN 0.225 nan 8.150 nan 0.000 0.443 151 R N -0.964 119.530 120.500 -0.011 0.000 2.083 151 R HA -0.149 4.211 4.340 0.034 0.000 0.237 151 R C 2.505 178.794 176.300 -0.018 0.000 1.137 151 R CA 1.591 57.687 56.100 -0.007 0.000 0.951 151 R CB -0.387 29.913 30.300 0.002 0.000 0.851 151 R HN 0.546 nan 8.270 nan 0.000 0.434 152 R N 1.110 121.594 120.500 -0.027 0.000 2.120 152 R HA -0.088 4.272 4.340 0.034 0.000 0.234 152 R C 1.932 178.208 176.300 -0.040 0.000 1.123 152 R CA 1.146 57.227 56.100 -0.032 0.000 0.975 152 R CB -0.104 30.173 30.300 -0.038 0.000 0.866 152 R HN 0.209 nan 8.270 nan 0.000 0.446 153 L N -0.567 120.627 121.223 -0.049 0.000 2.554 153 L HA 0.167 4.528 4.340 0.034 0.000 0.226 153 L C 1.096 177.936 176.870 -0.051 0.000 1.137 153 L CA 0.544 55.348 54.840 -0.060 0.000 0.863 153 L CB 0.273 42.285 42.059 -0.079 0.000 0.985 153 L HN 0.526 nan 8.230 nan 0.000 0.451 154 G N 1.039 109.817 108.800 -0.036 0.000 2.160 154 G HA2 -0.284 3.697 3.960 0.034 0.000 0.244 154 G HA3 -0.284 3.697 3.960 0.034 0.000 0.244 154 G C -0.358 174.526 174.900 -0.026 0.000 1.022 154 G CA 0.176 45.260 45.100 -0.027 0.000 0.741 154 G HN 0.182 nan 8.290 nan 0.000 0.508 155 L N 0.261 121.466 121.223 -0.030 0.000 2.329 155 L HA 0.795 5.155 4.340 0.034 0.000 0.279 155 L C 0.308 177.168 176.870 -0.016 0.000 1.014 155 L CA -0.969 53.850 54.840 -0.034 0.000 0.814 155 L CB 1.108 43.135 42.059 -0.054 0.000 1.257 155 L HN 0.278 nan 8.230 nan 0.000 0.424 156 E N 2.613 122.806 120.200 -0.012 0.000 2.292 156 E HA 0.775 5.146 4.350 0.034 0.000 0.258 156 E C -1.079 175.513 176.600 -0.014 0.000 1.115 156 E CA -0.836 55.577 56.400 0.021 0.000 0.929 156 E CB 1.306 31.057 29.700 0.085 0.000 1.161 156 E HN 0.739 nan 8.360 nan 0.000 0.453 157 A N 1.058 123.896 122.820 0.030 0.000 2.486 157 A HA 0.460 4.800 4.320 0.034 0.000 0.300 157 A C -1.708 175.912 177.584 0.061 0.000 1.048 157 A CA -0.690 51.351 52.037 0.006 0.000 0.696 157 A CB 1.110 20.124 19.000 0.024 0.000 1.278 157 A HN 0.376 nan 8.150 nan 0.000 0.405 158 L N 3.164 124.400 121.223 0.022 0.000 2.272 158 L HA 0.564 4.925 4.340 0.034 0.000 0.284 158 L C -0.804 176.087 176.870 0.034 0.000 1.045 158 L CA -0.178 54.718 54.840 0.093 0.000 0.842 158 L CB 0.877 42.991 42.059 0.091 0.000 1.224 158 L HN 0.384 nan 8.230 nan 0.000 0.430 159 V N 5.227 125.166 119.914 0.041 0.000 2.389 159 V HA 0.239 4.379 4.120 0.034 0.000 0.264 159 V C 0.476 176.566 176.094 -0.006 0.000 1.049 159 V CA -0.443 61.861 62.300 0.007 0.000 0.932 159 V CB 0.603 32.429 31.823 0.005 0.000 1.011 159 V HN 0.766 nan 8.190 nan 0.000 0.475 160 E N 4.611 124.802 120.200 -0.015 0.000 2.200 160 E HA 0.552 4.923 4.350 0.034 0.000 0.283 160 E C -0.705 175.898 176.600 0.004 0.000 1.015 160 E CA -0.479 55.917 56.400 -0.006 0.000 0.819 160 E CB 1.687 31.371 29.700 -0.027 0.000 1.081 160 E HN 0.643 nan 8.360 nan 0.000 0.397 161 V N 2.082 122.010 119.914 0.024 0.000 3.001 161 V HA 0.461 4.601 4.120 0.034 0.000 0.314 161 V C -0.390 175.771 176.094 0.110 0.000 1.099 161 V CA -0.517 61.808 62.300 0.041 0.000 0.989 161 V CB 1.729 33.549 31.823 -0.004 0.000 1.040 161 V HN 0.914 nan 8.190 nan 0.000 0.434 162 H N 0.968 120.040 119.070 0.003 0.000 3.622 162 H HA 0.424 5.000 4.556 0.032 0.000 0.259 162 H C 0.565 175.902 175.328 0.016 0.000 1.145 162 H CA 0.997 57.054 56.048 0.015 0.000 1.178 162 H CB 0.603 30.377 29.762 0.020 0.000 1.542 162 H HN 1.100 nan 8.280 nan 0.000 0.586 163 T N -3.117 111.415 114.554 -0.037 0.000 2.887 163 T HA 0.199 4.569 4.350 0.034 0.000 0.292 163 T C 0.897 175.570 174.700 -0.046 0.000 1.087 163 T CA -0.738 61.316 62.100 -0.077 0.000 1.009 163 T CB 2.076 70.935 68.868 -0.015 0.000 1.203 163 T HN 0.043 nan 8.240 nan 0.000 0.518 164 E N 0.349 120.522 120.200 -0.044 0.000 2.110 164 E HA -0.154 4.216 4.350 0.034 0.000 0.193 164 E C 1.961 178.548 176.600 -0.021 0.000 0.988 164 E CA 1.012 57.393 56.400 -0.031 0.000 0.804 164 E CB -0.103 29.581 29.700 -0.025 0.000 0.745 164 E HN 0.655 nan 8.360 nan 0.000 0.458 165 R N 0.372 120.865 120.500 -0.012 0.000 2.081 165 R HA -0.120 4.241 4.340 0.034 0.000 0.235 165 R C 2.201 178.498 176.300 -0.004 0.000 1.131 165 R CA 1.573 57.670 56.100 -0.004 0.000 0.960 165 R CB -0.034 30.268 30.300 0.003 0.000 0.856 165 R HN 0.235 nan 8.270 nan 0.000 0.436 166 E N 0.412 120.611 120.200 -0.001 0.000 2.106 166 E HA -0.209 4.161 4.350 0.034 0.000 0.192 166 E C 1.974 178.562 176.600 -0.019 0.000 0.984 166 E CA 0.936 57.335 56.400 -0.000 0.000 0.806 166 E CB -0.151 29.560 29.700 0.018 0.000 0.750 166 E HN 0.150 nan 8.360 nan 0.000 0.458 167 L N 1.803 123.007 121.223 -0.032 0.000 2.012 167 L HA -0.215 4.145 4.340 0.034 0.000 0.210 167 L C 2.029 178.866 176.870 -0.055 0.000 1.073 167 L CA 1.878 56.682 54.840 -0.061 0.000 0.748 167 L CB -0.299 41.721 42.059 -0.066 0.000 0.891 167 L HN -0.039 nan 8.230 nan 0.000 0.431 168 E N -0.013 120.169 120.200 -0.031 0.000 2.118 168 E HA -0.218 4.152 4.350 0.034 0.000 0.195 168 E C 2.348 178.941 176.600 -0.011 0.000 0.992 168 E CA 1.826 58.215 56.400 -0.018 0.000 0.804 168 E CB -0.353 29.342 29.700 -0.008 0.000 0.741 168 E HN 0.641 nan 8.360 nan 0.000 0.458 169 I N 0.907 121.471 120.570 -0.010 0.000 2.179 169 I HA -0.266 3.924 4.170 0.034 0.000 0.242 169 I C 2.495 178.609 176.117 -0.005 0.000 1.088 169 I CA 1.112 62.410 61.300 -0.003 0.000 1.357 169 I CB -0.370 37.630 38.000 -0.001 0.000 1.051 169 I HN 0.005 nan 8.210 nan 0.000 0.409 170 A N 0.970 123.776 122.820 -0.023 0.000 1.902 170 A HA -0.154 4.187 4.320 0.034 0.000 0.217 170 A C 2.306 179.876 177.584 -0.024 0.000 1.181 170 A CA 1.375 53.392 52.037 -0.033 0.000 0.623 170 A CB -0.829 18.126 19.000 -0.076 0.000 0.818 170 A HN 0.373 nan 8.150 nan 0.000 0.443 171 L N -0.992 120.210 121.223 -0.035 0.000 2.046 171 L HA -0.180 4.180 4.340 0.034 0.000 0.208 171 L C 2.654 179.550 176.870 0.043 0.000 1.077 171 L CA 1.744 56.591 54.840 0.012 0.000 0.747 171 L CB -0.442 41.622 42.059 0.008 0.000 0.896 171 L HN 0.431 nan 8.230 nan 0.000 0.432 172 E N 0.542 120.758 120.200 0.026 0.000 2.208 172 E HA -0.134 4.236 4.350 0.034 0.000 0.193 172 E C 1.963 178.584 176.600 0.036 0.000 0.988 172 E CA 1.117 57.536 56.400 0.031 0.000 0.828 172 E CB -0.008 29.705 29.700 0.022 0.000 0.763 172 E HN 0.357 nan 8.360 nan 0.000 0.478 173 A N -0.320 122.521 122.820 0.035 0.000 2.168 173 A HA 0.277 4.617 4.320 0.034 0.000 0.215 173 A C 1.675 179.290 177.584 0.052 0.000 1.152 173 A CA 0.939 53.001 52.037 0.042 0.000 0.716 173 A CB -0.657 18.367 19.000 0.041 0.000 0.794 173 A HN 0.481 nan 8.150 nan 0.000 0.465 174 G N -1.605 107.234 108.800 0.065 0.000 2.171 174 G HA2 0.153 4.133 3.960 0.034 0.000 0.238 174 G HA3 0.153 4.133 3.960 0.034 0.000 0.238 174 G C 0.299 175.264 174.900 0.108 0.000 1.039 174 G CA 0.223 45.372 45.100 0.082 0.000 0.759 174 G HN 1.552 nan 8.290 nan 0.000 0.501 175 A N -0.460 122.433 122.820 0.121 0.000 2.511 175 A HA 0.579 4.920 4.320 0.034 0.000 0.242 175 A C 1.243 178.990 177.584 0.272 0.000 1.069 175 A CA 0.949 53.072 52.037 0.143 0.000 0.763 175 A CB 0.345 19.386 19.000 0.068 0.000 1.001 175 A HN 0.387 nan 8.150 nan 0.000 0.498 176 E N 0.981 121.315 120.200 0.223 0.000 2.290 176 E HA 0.110 4.480 4.350 0.034 0.000 0.197 176 E C -0.451 176.321 176.600 0.286 0.000 0.948 176 E CA 0.693 57.221 56.400 0.213 0.000 0.895 176 E CB 0.593 30.359 29.700 0.111 0.000 0.865 176 E HN 0.412 nan 8.360 nan 0.000 0.486 177 V N 3.334 123.404 119.914 0.260 0.000 2.349 177 V HA 0.249 4.389 4.120 0.034 0.000 0.284 177 V C -0.547 175.662 176.094 0.191 0.000 1.014 177 V CA -0.584 61.868 62.300 0.253 0.000 0.826 177 V CB 2.208 34.183 31.823 0.254 0.000 1.009 177 V HN 0.103 nan 8.190 nan 0.000 0.431 178 L N 4.890 126.201 121.223 0.146 0.000 2.313 178 L HA 0.861 5.221 4.340 0.034 0.000 0.283 178 L C 0.268 177.146 176.870 0.013 0.000 1.013 178 L CA 0.184 54.986 54.840 -0.063 0.000 0.816 178 L CB 1.314 43.056 42.059 -0.529 0.000 1.236 178 L HN 0.702 nan 8.230 nan 0.000 0.419 179 G N 5.984 114.806 108.800 0.038 0.000 2.388 179 G HA2 0.593 4.573 3.960 0.034 0.000 0.330 179 G HA3 0.593 4.573 3.960 0.034 0.000 0.330 179 G C -0.776 174.176 174.900 0.087 0.000 1.142 179 G CA -0.470 44.687 45.100 0.095 0.000 0.908 179 G HN 0.439 nan 8.290 nan 0.000 0.473 180 I N 2.206 122.869 120.570 0.156 0.000 2.355 180 I HA 0.243 4.433 4.170 0.034 0.000 0.288 180 I C -0.501 175.695 176.117 0.132 0.000 0.999 180 I CA -1.359 60.028 61.300 0.145 0.000 1.163 180 I CB 1.338 39.471 38.000 0.221 0.000 1.316 180 I HN 0.329 nan 8.210 nan 0.000 0.454 181 N N 5.688 124.472 118.700 0.140 0.000 2.419 181 N HA 0.175 4.936 4.740 0.034 0.000 0.264 181 N C 0.743 176.376 175.510 0.206 0.000 1.031 181 N CA -0.051 53.079 53.050 0.133 0.000 0.951 181 N CB 0.909 39.451 38.487 0.091 0.000 1.101 181 N HN 0.338 nan 8.380 nan 0.000 0.488 182 N N 1.894 120.645 118.700 0.086 0.000 2.459 182 N HA -0.080 4.680 4.740 0.034 0.000 0.181 182 N C 0.300 175.851 175.510 0.069 0.000 1.046 182 N CA 0.550 53.630 53.050 0.050 0.000 0.904 182 N CB 0.283 38.700 38.487 -0.117 0.000 0.964 182 N HN 0.511 nan 8.380 nan 0.000 0.444 183 R N 1.361 121.869 120.500 0.014 0.000 2.368 183 R HA 0.082 4.442 4.340 0.034 0.000 0.302 183 R C -0.960 175.188 176.300 -0.254 0.000 1.002 183 R CA -0.530 55.531 56.100 -0.065 0.000 0.929 183 R CB 0.816 31.086 30.300 -0.050 0.000 1.073 183 R HN -0.141 nan 8.270 nan 0.000 0.464 184 D N 5.214 125.452 120.400 -0.270 0.000 2.336 184 D HA 0.031 4.692 4.640 0.034 0.000 0.249 184 D C 1.161 177.348 176.300 -0.189 0.000 1.213 184 D CA -0.038 53.684 54.000 -0.462 0.000 0.870 184 D CB 0.961 41.692 40.800 -0.114 0.000 1.076 184 D HN 0.599 nan 8.370 nan 0.000 0.483 185 L N 3.148 124.268 121.223 -0.171 0.000 2.353 185 L HA -0.139 4.221 4.340 0.034 0.000 0.220 185 L C 2.260 179.142 176.870 0.020 0.000 1.133 185 L CA 0.853 55.689 54.840 -0.005 0.000 0.798 185 L CB -0.217 41.883 42.059 0.068 0.000 0.922 185 L HN 0.423 nan 8.230 nan 0.000 0.445 186 A N 0.049 122.864 122.820 -0.009 0.000 1.898 186 A HA -0.134 4.206 4.320 0.034 0.000 0.214 186 A C 2.367 179.956 177.584 0.009 0.000 1.183 186 A CA 1.866 53.908 52.037 0.008 0.000 0.622 186 A CB -0.513 18.493 19.000 0.010 0.000 0.824 186 A HN 0.452 nan 8.150 nan 0.000 0.444 187 T N -4.422 110.140 114.554 0.014 0.000 3.015 187 T HA 0.360 4.731 4.350 0.034 0.000 0.250 187 T C 0.752 175.477 174.700 0.042 0.000 1.057 187 T CA 0.606 62.723 62.100 0.028 0.000 1.066 187 T CB -0.188 68.705 68.868 0.043 0.000 0.959 187 T HN 0.669 nan 8.240 nan 0.000 0.488 188 L N -0.204 121.041 121.223 0.036 0.000 4.800 188 L HA -0.165 4.196 4.340 0.034 0.000 0.412 188 L C 0.170 177.073 176.870 0.055 0.000 1.063 188 L CA 0.287 55.146 54.840 0.032 0.000 1.114 188 L CB -2.594 39.478 42.059 0.021 0.000 2.089 188 L HN 0.557 nan 8.230 nan 0.000 0.686 189 H N 0.710 119.771 119.070 -0.016 0.000 2.683 189 H HA 0.574 5.152 4.556 0.037 0.000 0.339 189 H C -0.226 175.101 175.328 -0.001 0.000 1.081 189 H CA 0.046 56.091 56.048 -0.005 0.000 1.432 189 H CB 1.063 30.830 29.762 0.008 0.000 1.462 189 H HN 0.161 nan 8.280 nan 0.000 0.557 190 I N 4.176 124.398 120.570 -0.579 0.000 2.460 190 I HA 0.280 4.471 4.170 0.034 0.000 0.298 190 I C -0.976 174.850 176.117 -0.484 0.000 0.989 190 I CA -0.378 60.684 61.300 -0.396 0.000 1.173 190 I CB 1.070 38.911 38.000 -0.265 0.000 1.338 190 I HN 0.729 nan 8.210 nan 0.000 0.456 191 N N 6.763 125.334 118.700 -0.215 0.000 2.607 191 N HA 0.239 4.999 4.740 0.034 0.000 0.271 191 N C 0.041 175.494 175.510 -0.094 0.000 1.142 191 N CA -0.356 52.621 53.050 -0.121 0.000 0.810 191 N CB 0.852 39.335 38.487 -0.007 0.000 1.306 191 N HN 0.688 nan 8.380 nan 0.000 0.536 192 L N 0.997 122.143 121.223 -0.129 0.000 2.450 192 L HA -0.018 4.342 4.340 0.034 0.000 0.224 192 L C 1.316 178.160 176.870 -0.043 0.000 1.149 192 L CA 0.725 55.480 54.840 -0.141 0.000 0.816 192 L CB 0.064 42.022 42.059 -0.170 0.000 0.932 192 L HN 0.384 nan 8.230 nan 0.000 0.449 193 E N -0.549 119.641 120.200 -0.018 0.000 2.435 193 E HA -0.060 4.311 4.350 0.034 0.000 0.195 193 E C 2.097 178.712 176.600 0.025 0.000 1.029 193 E CA 0.645 57.054 56.400 0.015 0.000 0.865 193 E CB -0.131 29.578 29.700 0.015 0.000 0.833 193 E HN 0.398 nan 8.360 nan 0.000 0.510 194 T N 1.180 115.739 114.554 0.008 0.000 2.708 194 T HA -0.130 4.241 4.350 0.034 0.000 0.266 194 T C 1.972 176.709 174.700 0.062 0.000 1.037 194 T CA 1.542 63.643 62.100 0.001 0.000 1.146 194 T CB -0.163 68.686 68.868 -0.032 0.000 0.865 194 T HN 0.276 nan 8.240 nan 0.000 0.435 195 A N 2.221 125.097 122.820 0.093 0.000 1.851 195 A HA -0.028 4.312 4.320 0.034 0.000 0.216 195 A C 0.193 178.009 177.584 0.386 0.000 1.195 195 A CA 1.405 53.562 52.037 0.200 0.000 0.622 195 A CB -1.676 17.325 19.000 0.001 0.000 0.831 195 A HN 0.362 nan 8.150 nan 0.000 0.444 196 P HA -0.181 nan 4.420 nan 0.000 0.215 196 P C 1.803 179.214 177.300 0.185 0.000 1.157 196 P CA 1.613 64.898 63.100 0.309 0.000 0.868 196 P CB -0.143 31.666 31.700 0.181 0.000 0.788 197 R N 0.000 120.569 120.500 0.114 0.000 2.082 197 R HA -0.127 4.233 4.340 0.034 0.000 0.234 197 R C 2.152 178.479 176.300 0.044 0.000 1.136 197 R CA 1.676 57.812 56.100 0.060 0.000 0.935 197 R CB -1.016 29.302 30.300 0.030 0.000 0.842 197 R HN 0.139 nan 8.270 nan 0.000 0.430 198 L N -0.345 120.908 121.223 0.051 0.000 2.313 198 L HA 0.031 4.391 4.340 0.034 0.000 0.214 198 L C 2.490 179.358 176.870 -0.003 0.000 1.119 198 L CA 0.857 55.707 54.840 0.017 0.000 0.809 198 L CB -0.432 41.632 42.059 0.007 0.000 0.933 198 L HN 0.495 nan 8.230 nan 0.000 0.449 199 G N 0.287 109.108 108.800 0.035 0.000 2.402 199 G HA2 -0.294 3.686 3.960 0.034 0.000 0.216 199 G HA3 -0.294 3.686 3.960 0.034 0.000 0.216 199 G C 1.685 176.491 174.900 -0.156 0.000 1.162 199 G CA 0.657 45.647 45.100 -0.184 0.000 0.777 199 G HN 0.212 nan 8.290 nan 0.000 0.539 200 R N 0.109 120.574 120.500 -0.059 0.000 2.091 200 R HA -0.010 4.350 4.340 0.034 0.000 0.238 200 R C 2.336 178.620 176.300 -0.027 0.000 1.136 200 R CA 1.390 57.469 56.100 -0.035 0.000 0.959 200 R CB -0.934 29.368 30.300 0.003 0.000 0.856 200 R HN 0.319 nan 8.270 nan 0.000 0.437 201 L N 0.328 121.538 121.223 -0.021 0.000 2.046 201 L HA 0.046 4.406 4.340 0.034 0.000 0.208 201 L C 2.149 179.009 176.870 -0.017 0.000 1.077 201 L CA 2.175 57.005 54.840 -0.016 0.000 0.747 201 L CB -1.036 41.013 42.059 -0.017 0.000 0.896 201 L HN 0.304 nan 8.230 nan 0.000 0.432 202 A N -0.476 122.321 122.820 -0.038 0.000 1.883 202 A HA -0.203 4.137 4.320 0.034 0.000 0.217 202 A C 2.317 179.948 177.584 0.078 0.000 1.186 202 A CA 1.626 53.649 52.037 -0.024 0.000 0.624 202 A CB -0.512 18.409 19.000 -0.131 0.000 0.822 202 A HN 0.426 nan 8.150 nan 0.000 0.444 203 R N -0.246 120.281 120.500 0.045 0.000 2.081 203 R HA -0.073 4.288 4.340 0.034 0.000 0.235 203 R C 2.076 178.391 176.300 0.026 0.000 1.131 203 R CA 1.348 57.474 56.100 0.043 0.000 0.960 203 R CB -0.650 29.643 30.300 -0.012 0.000 0.856 203 R HN 0.487 nan 8.270 nan 0.000 0.436 204 K N 1.051 121.458 120.400 0.012 0.000 2.147 204 K HA -0.080 4.260 4.320 0.034 0.000 0.205 204 K C 1.456 178.066 176.600 0.016 0.000 1.049 204 K CA 0.966 57.258 56.287 0.008 0.000 0.936 204 K CB 0.127 32.628 32.500 0.002 0.000 0.722 204 K HN -0.030 nan 8.250 nan 0.000 0.446 205 R N -0.470 120.046 120.500 0.027 0.000 2.323 205 R HA 0.026 4.386 4.340 0.034 0.000 0.198 205 R C 1.090 177.421 176.300 0.052 0.000 0.988 205 R CA 0.761 56.881 56.100 0.033 0.000 1.041 205 R CB -0.310 30.008 30.300 0.029 0.000 0.926 205 R HN 0.500 nan 8.270 nan 0.000 0.476 206 G N 0.949 109.782 108.800 0.054 0.000 2.157 206 G HA2 -0.292 3.689 3.960 0.034 0.000 0.239 206 G HA3 -0.292 3.689 3.960 0.034 0.000 0.239 206 G C -0.069 174.872 174.900 0.069 0.000 0.982 206 G CA -0.171 44.955 45.100 0.044 0.000 0.650 206 G HN 0.357 nan 8.290 nan 0.000 0.527 207 F N 2.226 122.153 119.950 -0.038 0.000 2.571 207 F HA 0.493 5.039 4.527 0.032 0.000 0.384 207 F C 1.235 177.006 175.800 -0.049 0.000 1.058 207 F CA 0.592 58.567 58.000 -0.042 0.000 1.200 207 F CB 0.997 39.966 39.000 -0.051 0.000 1.077 207 F HN 0.088 nan 8.300 nan 0.000 0.558 208 G N 4.391 112.785 108.800 -0.677 0.000 3.324 208 G HA2 0.331 4.311 3.960 0.034 0.000 0.251 208 G HA3 0.331 4.311 3.960 0.034 0.000 0.251 208 G C 0.619 175.073 174.900 -0.744 0.000 1.072 208 G CA 0.229 44.996 45.100 -0.555 0.000 0.787 208 G HN 1.023 nan 8.290 nan 0.000 0.537 209 G N -0.094 107.803 108.800 -1.506 0.000 2.531 209 G HA2 0.400 4.381 3.960 0.034 0.000 0.253 209 G HA3 0.400 4.381 3.960 0.034 0.000 0.253 209 G C -0.452 174.175 174.900 -0.455 0.000 1.439 209 G CA -0.353 44.214 45.100 -0.889 0.000 1.056 209 G HN 0.117 nan 8.290 nan 0.000 0.555 210 V N 0.747 120.656 119.914 -0.008 0.000 2.432 210 V HA 0.258 4.398 4.120 0.034 0.000 0.271 210 V C 0.199 176.491 176.094 0.331 0.000 1.046 210 V CA -0.111 62.256 62.300 0.112 0.000 0.945 210 V CB 0.851 32.701 31.823 0.045 0.000 0.992 210 V HN 0.353 nan 8.190 nan 0.000 0.471 211 L N 6.042 127.419 121.223 0.255 0.000 2.275 211 L HA 0.556 4.916 4.340 0.034 0.000 0.288 211 L C -0.622 176.434 176.870 0.310 0.000 1.046 211 L CA -0.425 54.536 54.840 0.202 0.000 0.805 211 L CB 1.804 43.791 42.059 -0.120 0.000 1.193 211 L HN 0.387 nan 8.230 nan 0.000 0.426 212 V N 3.319 123.444 119.914 0.352 0.000 2.487 212 V HA 0.540 4.680 4.120 0.034 0.000 0.298 212 V C 0.186 176.471 176.094 0.317 0.000 1.028 212 V CA -0.699 61.790 62.300 0.316 0.000 0.860 212 V CB 1.679 33.601 31.823 0.166 0.000 0.991 212 V HN 0.828 nan 8.190 nan 0.000 0.427 213 A N 4.447 127.261 122.820 -0.009 0.000 2.301 213 A HA 0.762 5.103 4.320 0.034 0.000 0.298 213 A C -0.133 177.455 177.584 0.007 0.000 1.185 213 A CA -0.435 51.432 52.037 -0.282 0.000 0.830 213 A CB 0.392 18.810 19.000 -0.969 0.000 1.112 213 A HN 0.871 nan 8.150 nan 0.000 0.508 214 E N 1.442 121.706 120.200 0.107 0.000 2.238 214 E HA 0.641 5.011 4.350 0.034 0.000 0.267 214 E C -0.845 175.807 176.600 0.087 0.000 0.887 214 E CA -0.712 55.760 56.400 0.119 0.000 0.769 214 E CB 1.742 31.483 29.700 0.068 0.000 1.187 214 E HN 0.774 nan 8.360 nan 0.000 0.416 215 S N 0.493 116.235 115.700 0.070 0.000 3.223 215 S HA -0.030 4.460 4.470 0.034 0.000 0.856 215 S C 0.809 175.245 174.600 -0.272 0.000 1.079 215 S CA 0.379 58.553 58.200 -0.045 0.000 1.166 215 S CB -0.655 62.521 63.200 -0.040 0.000 0.818 215 S HN 1.317 nan 8.310 nan 0.000 0.256 216 G N 0.370 109.046 108.800 -0.207 0.000 2.184 216 G HA2 -0.314 3.666 3.960 0.034 0.000 0.264 216 G HA3 -0.314 3.666 3.960 0.034 0.000 0.264 216 G C -0.208 174.483 174.900 -0.349 0.000 0.975 216 G CA 0.715 45.641 45.100 -0.290 0.000 0.642 216 G HN 1.009 nan 8.290 nan 0.000 0.536 217 Y N 0.857 121.130 120.300 -0.046 0.000 2.319 217 Y HA 0.463 5.023 4.550 0.017 0.000 0.328 217 Y C 1.501 177.381 175.900 -0.033 0.000 1.133 217 Y CA 0.039 58.109 58.100 -0.049 0.000 1.265 217 Y CB 1.811 40.229 38.460 -0.069 0.000 1.218 217 Y HN 0.358 nan 8.280 nan 0.000 0.508 218 S N 1.244 117.020 115.700 0.127 0.000 2.733 218 S HA 0.282 4.772 4.470 0.034 0.000 0.270 218 S C -0.118 174.517 174.600 0.058 0.000 1.062 218 S CA -0.697 57.545 58.200 0.070 0.000 1.256 218 S CB 0.321 63.542 63.200 0.035 0.000 1.187 218 S HN 0.710 nan 8.310 nan 0.000 0.666 219 R N 1.243 121.785 120.500 0.069 0.000 2.707 219 R HA 0.499 4.860 4.340 0.034 0.000 0.272 219 R C 0.427 176.746 176.300 0.032 0.000 1.011 219 R CA -0.706 55.419 56.100 0.042 0.000 0.893 219 R CB 0.900 31.220 30.300 0.033 0.000 1.233 219 R HN 0.051 nan 8.270 nan 0.000 0.464 220 K N 0.639 121.046 120.400 0.012 0.000 2.127 220 K HA -0.285 4.056 4.320 0.034 0.000 0.208 220 K C 1.255 177.853 176.600 -0.003 0.000 1.047 220 K CA 2.149 58.433 56.287 -0.005 0.000 0.927 220 K CB -0.123 32.374 32.500 -0.005 0.000 0.716 220 K HN 0.625 nan 8.250 nan 0.000 0.450 221 E N 1.560 121.767 120.200 0.011 0.000 2.153 221 E HA -0.170 4.201 4.350 0.034 0.000 0.194 221 E C 1.581 178.195 176.600 0.022 0.000 0.988 221 E CA 1.652 58.061 56.400 0.014 0.000 0.811 221 E CB 0.008 29.719 29.700 0.018 0.000 0.746 221 E HN 0.557 nan 8.360 nan 0.000 0.466 222 E N -0.694 119.533 120.200 0.046 0.000 2.150 222 E HA -0.142 4.228 4.350 0.034 0.000 0.193 222 E C 1.751 178.356 176.600 0.008 0.000 0.985 222 E CA 0.727 57.182 56.400 0.092 0.000 0.814 222 E CB -0.008 29.828 29.700 0.227 0.000 0.752 222 E HN 0.194 nan 8.360 nan 0.000 0.466 223 L N 1.273 122.453 121.223 -0.072 0.000 2.131 223 L HA -0.099 4.261 4.340 0.034 0.000 0.206 223 L C 2.259 179.072 176.870 -0.095 0.000 1.087 223 L CA 1.460 56.195 54.840 -0.175 0.000 0.767 223 L CB -0.479 41.478 42.059 -0.170 0.000 0.917 223 L HN -0.016 nan 8.230 nan 0.000 0.441 224 K N 0.143 120.517 120.400 -0.044 0.000 2.074 224 K HA -0.212 4.128 4.320 0.034 0.000 0.209 224 K C 1.922 178.519 176.600 -0.004 0.000 1.048 224 K CA 1.584 57.859 56.287 -0.019 0.000 0.926 224 K CB -0.098 32.398 32.500 -0.006 0.000 0.713 224 K HN 0.272 nan 8.250 nan 0.000 0.444 225 A N 0.898 123.720 122.820 0.004 0.000 2.121 225 A HA -0.029 4.312 4.320 0.034 0.000 0.218 225 A C 1.903 179.516 177.584 0.047 0.000 1.154 225 A CA 0.901 52.955 52.037 0.028 0.000 0.679 225 A CB -0.290 18.734 19.000 0.040 0.000 0.795 225 A HN 0.348 nan 8.150 nan 0.000 0.458 226 L N -0.451 120.780 121.223 0.013 0.000 2.446 226 L HA 0.061 4.422 4.340 0.034 0.000 0.219 226 L C 0.316 177.264 176.870 0.129 0.000 1.116 226 L CA -0.143 54.742 54.840 0.075 0.000 0.844 226 L CB -0.252 41.727 42.059 -0.134 0.000 0.970 226 L HN 0.372 nan 8.230 nan 0.000 0.457 227 E N 0.570 120.801 120.200 0.052 0.000 2.413 227 E HA 0.184 4.554 4.350 0.034 0.000 0.263 227 E C 1.049 177.679 176.600 0.050 0.000 1.015 227 E CA 0.612 57.038 56.400 0.043 0.000 0.916 227 E CB 0.472 30.179 29.700 0.012 0.000 0.947 227 E HN 0.288 nan 8.360 nan 0.000 0.440 228 G N 1.914 110.736 108.800 0.037 0.000 2.195 228 G HA2 -0.283 3.698 3.960 0.034 0.000 0.246 228 G HA3 -0.283 3.698 3.960 0.034 0.000 0.246 228 G C 0.406 175.315 174.900 0.014 0.000 0.984 228 G CA 0.504 45.616 45.100 0.020 0.000 0.633 228 G HN 0.476 nan 8.290 nan 0.000 0.525 229 L N -1.394 119.854 121.223 0.042 0.000 2.664 229 L HA 0.729 5.090 4.340 0.034 0.000 0.198 229 L C 0.538 177.329 176.870 -0.133 0.000 1.057 229 L CA 0.202 55.022 54.840 -0.034 0.000 0.871 229 L CB 0.114 42.185 42.059 0.020 0.000 1.364 229 L HN 0.050 nan 8.230 nan 0.000 0.483 230 F N 1.088 121.036 119.950 -0.002 0.000 2.377 230 F HA 0.278 4.831 4.527 0.042 0.000 0.328 230 F C 1.467 177.254 175.800 -0.022 0.000 1.094 230 F CA -0.107 57.891 58.000 -0.004 0.000 1.093 230 F CB 0.796 39.779 39.000 -0.028 0.000 1.214 230 F HN 0.051 nan 8.300 nan 0.000 0.518 231 D N 0.916 121.408 120.400 0.153 0.000 2.338 231 D HA 0.258 4.918 4.640 0.034 0.000 0.208 231 D C 0.266 176.589 176.300 0.039 0.000 0.997 231 D CA 0.619 54.653 54.000 0.057 0.000 0.880 231 D CB 0.637 41.446 40.800 0.014 0.000 0.980 231 D HN 0.424 nan 8.370 nan 0.000 0.509 232 A N 0.245 123.117 122.820 0.086 0.000 2.602 232 A HA 0.582 4.923 4.320 0.034 0.000 0.290 232 A C -1.700 175.866 177.584 -0.030 0.000 1.114 232 A CA -0.568 51.468 52.037 -0.002 0.000 0.683 232 A CB 2.263 21.231 19.000 -0.053 0.000 1.281 232 A HN -0.057 nan 8.150 nan 0.000 0.416 233 V N 0.571 120.419 119.914 -0.110 0.000 2.808 233 V HA 0.697 4.838 4.120 0.034 0.000 0.308 233 V C -1.845 174.188 176.094 -0.101 0.000 1.099 233 V CA -0.630 61.557 62.300 -0.188 0.000 0.920 233 V CB 1.655 33.246 31.823 -0.387 0.000 1.014 233 V HN 1.295 nan 8.190 nan 0.000 0.425 234 L N 7.908 129.110 121.223 -0.034 0.000 2.272 234 L HA 0.732 5.092 4.340 0.034 0.000 0.289 234 L C -0.824 176.064 176.870 0.031 0.000 1.032 234 L CA 0.248 55.090 54.840 0.004 0.000 0.810 234 L CB 0.997 43.080 42.059 0.039 0.000 1.205 234 L HN 0.613 nan 8.230 nan 0.000 0.422 235 I N 4.980 125.539 120.570 -0.018 0.000 2.533 235 I HA 0.578 4.768 4.170 0.034 0.000 0.290 235 I C 0.381 176.475 176.117 -0.039 0.000 1.056 235 I CA -0.346 60.955 61.300 0.002 0.000 1.057 235 I CB 1.985 39.975 38.000 -0.017 0.000 1.240 235 I HN 0.714 nan 8.210 nan 0.000 0.423 236 G N 2.367 111.179 108.800 0.020 0.000 2.451 236 G HA2 0.015 3.995 3.960 0.034 0.000 0.188 236 G HA3 0.015 3.995 3.960 0.034 0.000 0.188 236 G C 0.976 175.931 174.900 0.092 0.000 1.512 236 G CA 0.519 45.650 45.100 0.050 0.000 0.679 236 G HN 0.435 nan 8.290 nan 0.000 0.640 237 T N 2.414 117.022 114.554 0.089 0.000 2.653 237 T HA -0.237 4.133 4.350 0.034 0.000 0.268 237 T C 2.795 177.539 174.700 0.072 0.000 1.035 237 T CA 2.695 64.845 62.100 0.084 0.000 1.154 237 T CB -0.543 68.365 68.868 0.067 0.000 0.862 237 T HN 0.512 nan 8.240 nan 0.000 0.441 238 S N 1.301 117.037 115.700 0.061 0.000 2.419 238 S HA -0.005 4.485 4.470 0.034 0.000 0.233 238 S C 2.022 176.665 174.600 0.072 0.000 1.016 238 S CA 0.859 59.092 58.200 0.055 0.000 0.974 238 S CB -0.649 62.581 63.200 0.050 0.000 0.786 238 S HN 0.473 nan 8.310 nan 0.000 0.492 239 L N -0.052 121.229 121.223 0.097 0.000 2.102 239 L HA 0.139 4.500 4.340 0.034 0.000 0.202 239 L C 2.776 179.748 176.870 0.169 0.000 1.076 239 L CA 0.663 55.593 54.840 0.151 0.000 0.761 239 L CB -0.485 41.696 42.059 0.204 0.000 0.921 239 L HN 0.257 nan 8.230 nan 0.000 0.444 240 M N -0.100 119.603 119.600 0.172 0.000 2.346 240 M HA -0.165 4.336 4.480 0.034 0.000 0.263 240 M C 1.962 178.308 176.300 0.076 0.000 1.064 240 M CA 1.621 56.998 55.300 0.128 0.000 1.083 240 M CB -1.036 31.640 32.600 0.127 0.000 1.399 240 M HN 0.218 nan 8.290 nan 0.000 0.435 241 R N -0.507 120.035 120.500 0.070 0.000 2.312 241 R HA 0.337 4.697 4.340 0.034 0.000 0.205 241 R C 0.644 176.968 176.300 0.041 0.000 0.904 241 R CA -0.045 56.083 56.100 0.047 0.000 1.052 241 R CB 0.198 30.522 30.300 0.040 0.000 1.014 241 R HN 0.208 nan 8.270 nan 0.000 0.503 242 A N 1.707 124.558 122.820 0.051 0.000 2.351 242 A HA 0.264 4.604 4.320 0.034 0.000 0.257 242 A C -1.597 176.006 177.584 0.031 0.000 1.087 242 A CA -1.229 50.833 52.037 0.043 0.000 0.798 242 A CB 0.248 19.281 19.000 0.055 0.000 1.033 242 A HN -0.067 nan 8.150 nan 0.000 0.488 243 P HA -0.107 nan 4.420 nan 0.000 0.215 243 P C -0.032 177.276 177.300 0.013 0.000 1.157 243 P CA 1.884 64.993 63.100 0.016 0.000 0.874 243 P CB 0.162 31.871 31.700 0.014 0.000 0.790 244 D N -2.122 118.289 120.400 0.019 0.000 2.505 244 D HA 0.175 4.835 4.640 0.034 0.000 0.250 244 D C 0.710 177.029 176.300 0.032 0.000 1.164 244 D CA -0.427 53.583 54.000 0.015 0.000 0.870 244 D CB 0.506 41.314 40.800 0.014 0.000 1.160 244 D HN -0.341 nan 8.370 nan 0.000 0.549 245 L N 3.033 124.270 121.223 0.024 0.000 1.990 245 L HA -0.093 4.268 4.340 0.034 0.000 0.213 245 L C 2.221 179.157 176.870 0.109 0.000 1.072 245 L CA 1.688 56.569 54.840 0.068 0.000 0.755 245 L CB -0.729 41.303 42.059 -0.046 0.000 0.889 245 L HN 0.661 nan 8.230 nan 0.000 0.432 246 E N -0.562 119.676 120.200 0.062 0.000 2.085 246 E HA -0.263 4.108 4.350 0.034 0.000 0.194 246 E C 2.194 178.833 176.600 0.064 0.000 0.994 246 E CA 1.197 57.642 56.400 0.075 0.000 0.801 246 E CB -0.026 29.698 29.700 0.040 0.000 0.743 246 E HN 0.471 nan 8.360 nan 0.000 0.453 247 A N 1.186 124.034 122.820 0.046 0.000 1.877 247 A HA -0.089 4.251 4.320 0.034 0.000 0.216 247 A C 2.408 180.017 177.584 0.042 0.000 1.186 247 A CA 1.804 53.864 52.037 0.037 0.000 0.620 247 A CB -0.806 18.210 19.000 0.027 0.000 0.822 247 A HN 0.404 nan 8.150 nan 0.000 0.443 248 A N -0.738 122.114 122.820 0.054 0.000 1.940 248 A HA -0.049 4.291 4.320 0.034 0.000 0.219 248 A C 2.121 179.736 177.584 0.052 0.000 1.176 248 A CA 1.795 53.865 52.037 0.054 0.000 0.631 248 A CB -0.533 18.508 19.000 0.068 0.000 0.814 248 A HN 0.637 nan 8.150 nan 0.000 0.446 249 L N -0.417 120.850 121.223 0.072 0.000 2.072 249 L HA -0.015 4.345 4.340 0.034 0.000 0.205 249 L C 2.369 179.256 176.870 0.029 0.000 1.079 249 L CA 1.719 56.591 54.840 0.053 0.000 0.752 249 L CB -0.606 41.511 42.059 0.095 0.000 0.906 249 L HN 0.329 nan 8.230 nan 0.000 0.436 250 R N -0.603 119.918 120.500 0.035 0.000 2.105 250 R HA -0.199 4.161 4.340 0.034 0.000 0.239 250 R C 2.151 178.459 176.300 0.013 0.000 1.135 250 R CA 1.438 57.551 56.100 0.022 0.000 0.967 250 R CB -0.221 30.093 30.300 0.023 0.000 0.861 250 R HN 0.316 nan 8.270 nan 0.000 0.442 251 E N 0.689 120.898 120.200 0.016 0.000 2.208 251 E HA -0.074 4.296 4.350 0.034 0.000 0.193 251 E C 1.674 178.276 176.600 0.003 0.000 0.988 251 E CA 0.844 57.250 56.400 0.010 0.000 0.828 251 E CB -0.001 29.708 29.700 0.015 0.000 0.763 251 E HN 0.259 nan 8.360 nan 0.000 0.478 252 L N -0.772 120.452 121.223 0.001 0.000 2.156 252 L HA -0.081 4.280 4.340 0.034 0.000 0.208 252 L C 2.051 178.906 176.870 -0.026 0.000 1.095 252 L CA 0.465 55.296 54.840 -0.014 0.000 0.770 252 L CB -0.062 41.985 42.059 -0.020 0.000 0.914 252 L HN 0.090 nan 8.230 nan 0.000 0.439 253 V N -0.609 119.293 119.914 -0.019 0.000 2.535 253 V HA 0.146 4.286 4.120 0.034 0.000 0.246 253 V C 1.279 177.362 176.094 -0.017 0.000 1.045 253 V CA 0.927 63.213 62.300 -0.023 0.000 1.058 253 V CB -0.851 30.963 31.823 -0.016 0.000 0.689 253 V HN 0.628 nan 8.190 nan 0.000 0.461 254 G N 0.000 108.795 108.800 -0.009 0.000 5.446 254 G HA2 0.000 3.980 3.960 0.034 0.000 0.244 254 G HA3 0.000 3.980 3.960 0.034 0.000 0.244 254 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 254 G HN 0.000 nan 8.290 nan 0.000 0.925