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 3gc9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGPRAGFYRQ ELNKTVWEVP QRLQGLRPVG SGAYGSVCSA YDARLRQKVA DATA SEQUENCE VKKLSRPFQS LIHARRTYRE LRLLKHLKHE NVIGLLDVFT PATSIEDFSE DATA SEQUENCE VYLVTTLMGA DLNNIVKSQA LSDEHVQFLV YQLLRGLKYI HSAGIIHRDL DATA SEQUENCE KPSNVAVNED SELRILDFGL ARXXXXXXXX XVATRWYRAP EIMLNWMHYN DATA SEQUENCE QTVDIWSVGC IMAELLQGKA LFPGSDYIDQ LKRIMEVVGT PSPEVLAKIS DATA SEQUENCE SEHARTYIQS LPPMPQKDLS SIFRGANPLA IDLLGRMLVL DSDQRVSAAE DATA SEQUENCE ALAHAYFSQY HDPEDEPEAE PYDESVEAKE RTLEEWKELT YQEVLSFK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 G N 3.019 111.839 108.800 0.034 0.000 3.238 3 G HA2 0.258 4.221 3.960 0.004 0.000 0.684 3 G HA3 0.258 4.221 3.960 0.004 0.000 0.684 3 G C -2.997 171.925 174.900 0.035 0.000 1.156 3 G CA -0.477 44.643 45.100 0.034 0.000 1.048 3 G HN 0.594 nan 8.290 nan 0.000 0.462 4 P HA 0.464 nan 4.420 nan 0.000 0.271 4 P C 0.594 177.915 177.300 0.035 0.000 1.216 4 P CA -0.539 62.599 63.100 0.063 0.000 0.776 4 P CB 0.590 32.357 31.700 0.112 0.000 0.881 5 R N 2.826 123.303 120.500 -0.038 0.000 2.678 5 R HA 0.208 4.550 4.340 0.004 0.000 0.264 5 R C -0.216 176.089 176.300 0.009 0.000 0.995 5 R CA 0.232 56.249 56.100 -0.138 0.000 1.098 5 R CB -0.247 29.729 30.300 -0.540 0.000 0.949 5 R HN 0.572 nan 8.270 nan 0.000 0.422 6 A N 3.070 125.902 122.820 0.020 0.000 2.520 6 A HA 0.406 4.729 4.320 0.004 0.000 0.245 6 A C 1.336 179.061 177.584 0.236 0.000 1.072 6 A CA 0.399 52.498 52.037 0.103 0.000 0.761 6 A CB -0.514 18.525 19.000 0.065 0.000 1.004 6 A HN 1.465 nan 8.150 nan 0.000 0.499 7 G N 0.475 109.411 108.800 0.227 0.000 2.148 7 G HA2 -0.223 3.740 3.960 0.004 0.000 0.254 7 G HA3 -0.223 3.740 3.960 0.004 0.000 0.254 7 G C -0.162 174.897 174.900 0.266 0.000 0.981 7 G CA 0.654 45.890 45.100 0.226 0.000 0.670 7 G HN 0.694 nan 8.290 nan 0.000 0.528 8 F N -0.330 119.640 119.950 0.033 0.000 2.579 8 F HA 0.790 5.320 4.527 0.004 0.000 0.324 8 F C 0.265 176.141 175.800 0.127 0.000 1.058 8 F CA -1.596 56.412 58.000 0.014 0.000 0.944 8 F CB 1.594 40.565 39.000 -0.049 0.000 1.245 8 F HN 0.273 nan 8.300 nan 0.000 0.477 9 Y N -1.023 119.353 120.300 0.128 0.000 2.581 9 Y HA 0.817 5.369 4.550 0.004 0.000 0.345 9 Y C -1.141 174.838 175.900 0.130 0.000 1.036 9 Y CA -1.581 56.581 58.100 0.103 0.000 1.042 9 Y CB 1.387 39.873 38.460 0.044 0.000 1.289 9 Y HN 0.489 nan 8.280 nan 0.000 0.471 10 R N 2.006 122.651 120.500 0.242 0.000 2.532 10 R HA 0.510 4.853 4.340 0.004 0.000 0.295 10 R C -1.309 175.127 176.300 0.226 0.000 0.968 10 R CA -0.940 55.265 56.100 0.175 0.000 0.916 10 R CB 2.022 32.418 30.300 0.160 0.000 1.124 10 R HN 0.875 nan 8.270 nan 0.000 0.463 11 Q N 1.255 121.175 119.800 0.199 0.000 2.340 11 Q HA 0.159 4.501 4.340 0.004 0.000 0.276 11 Q C -1.710 174.405 176.000 0.191 0.000 1.048 11 Q CA -0.677 55.242 55.803 0.192 0.000 0.832 11 Q CB 2.411 31.258 28.738 0.181 0.000 1.373 11 Q HN 0.500 nan 8.270 nan 0.000 0.409 12 E N 3.402 123.683 120.200 0.135 0.000 2.089 12 E HA 0.406 4.758 4.350 0.004 0.000 0.284 12 E C -1.440 175.201 176.600 0.067 0.000 1.023 12 E CA -0.009 56.469 56.400 0.130 0.000 0.819 12 E CB 0.404 30.161 29.700 0.096 0.000 1.076 12 E HN 0.500 nan 8.360 nan 0.000 0.396 13 L N 5.267 126.541 121.223 0.085 0.000 2.440 13 L HA 0.412 4.755 4.340 0.004 0.000 0.261 13 L C -0.778 176.119 176.870 0.045 0.000 1.382 13 L CA -0.473 54.300 54.840 -0.111 0.000 0.871 13 L CB 0.759 42.469 42.059 -0.580 0.000 1.052 13 L HN 0.457 nan 8.230 nan 0.000 0.509 14 N N 1.699 120.471 118.700 0.120 0.000 2.242 14 N HA 0.394 5.137 4.740 0.004 0.000 0.292 14 N C -0.230 175.341 175.510 0.103 0.000 1.125 14 N CA -0.481 52.619 53.050 0.084 0.000 0.783 14 N CB 2.598 41.105 38.487 0.034 0.000 1.558 14 N HN 0.332 nan 8.380 nan 0.000 0.472 15 K N -0.800 119.652 120.400 0.088 0.000 3.407 15 K HA -0.176 4.146 4.320 0.004 0.000 0.312 15 K C -0.475 176.182 176.600 0.095 0.000 1.302 15 K CA 1.084 57.417 56.287 0.077 0.000 0.931 15 K CB -1.298 31.236 32.500 0.057 0.000 1.257 15 K HN 0.636 nan 8.250 nan 0.000 0.454 16 T N -0.655 113.989 114.554 0.149 0.000 2.932 16 T HA 0.443 4.795 4.350 0.004 0.000 0.318 16 T C -1.247 173.617 174.700 0.273 0.000 1.265 16 T CA -0.677 61.525 62.100 0.169 0.000 1.036 16 T CB 1.807 70.761 68.868 0.143 0.000 1.209 16 T HN -0.039 nan 8.240 nan 0.000 0.484 17 V N 4.316 124.358 119.914 0.213 0.000 2.406 17 V HA 0.433 4.555 4.120 0.004 0.000 0.272 17 V C -0.590 175.699 176.094 0.325 0.000 1.043 17 V CA -0.477 61.978 62.300 0.259 0.000 0.915 17 V CB 0.597 32.519 31.823 0.164 0.000 0.988 17 V HN 0.788 nan 8.190 nan 0.000 0.466 18 W N 3.215 124.595 121.300 0.133 0.000 2.390 18 W HA 0.550 5.212 4.660 0.004 0.000 0.312 18 W C 0.370 176.940 176.519 0.086 0.000 1.123 18 W CA -0.622 56.841 57.345 0.197 0.000 1.202 18 W CB 0.863 30.421 29.460 0.164 0.000 1.251 18 W HN 0.498 nan 8.180 nan 0.000 0.511 19 E N 3.045 123.392 120.200 0.245 0.000 2.220 19 E HA 0.491 4.844 4.350 0.004 0.000 0.256 19 E C -1.305 175.272 176.600 -0.038 0.000 0.881 19 E CA -0.527 55.935 56.400 0.103 0.000 0.766 19 E CB 1.151 30.964 29.700 0.187 0.000 1.187 19 E HN 0.347 nan 8.360 nan 0.000 0.419 20 V N 1.488 121.230 119.914 -0.286 0.000 3.078 20 V HA 0.735 4.858 4.120 0.004 0.000 0.311 20 V C -2.793 172.626 176.094 -1.126 0.000 1.138 20 V CA -2.556 59.343 62.300 -0.669 0.000 1.007 20 V CB 1.717 33.287 31.823 -0.421 0.000 1.045 20 V HN 0.487 nan 8.190 nan 0.000 0.432 21 P HA 0.191 nan 4.420 nan 0.000 0.272 21 P C 0.019 177.014 177.300 -0.508 0.000 1.230 21 P CA 0.102 62.338 63.100 -1.440 0.000 0.788 21 P CB 1.134 32.041 31.700 -1.322 0.000 0.949 22 Q N 2.091 121.760 119.800 -0.218 0.000 2.234 22 Q HA -0.210 4.132 4.340 0.004 0.000 0.206 22 Q C 2.278 178.279 176.000 0.001 0.000 0.980 22 Q CA 1.956 57.778 55.803 0.031 0.000 0.869 22 Q CB -0.543 28.198 28.738 0.006 0.000 0.912 22 Q HN 0.440 nan 8.270 nan 0.000 0.436 23 R N -0.861 119.586 120.500 -0.088 0.000 2.127 23 R HA -0.086 4.256 4.340 0.004 0.000 0.238 23 R C 0.161 176.463 176.300 0.003 0.000 1.134 23 R CA 0.838 56.912 56.100 -0.044 0.000 0.975 23 R CB -0.717 29.538 30.300 -0.074 0.000 0.865 23 R HN 0.152 nan 8.270 nan 0.000 0.447 24 L N 2.535 123.741 121.223 -0.028 0.000 2.283 24 L HA 0.195 4.537 4.340 0.004 0.000 0.287 24 L C -0.220 176.752 176.870 0.171 0.000 1.073 24 L CA -0.273 54.592 54.840 0.042 0.000 0.822 24 L CB 1.120 43.162 42.059 -0.028 0.000 1.186 24 L HN 0.243 nan 8.230 nan 0.000 0.436 25 Q N 1.802 121.704 119.800 0.171 0.000 2.387 25 Q HA 0.402 4.745 4.340 0.004 0.000 0.273 25 Q C 0.528 176.611 176.000 0.138 0.000 1.089 25 Q CA -0.230 55.669 55.803 0.161 0.000 0.824 25 Q CB 2.170 30.976 28.738 0.113 0.000 1.367 25 Q HN 0.758 nan 8.270 nan 0.000 0.443 26 G N 1.279 110.134 108.800 0.093 0.000 2.246 26 G HA2 -0.262 3.700 3.960 0.004 0.000 0.273 26 G HA3 -0.262 3.700 3.960 0.004 0.000 0.273 26 G C -0.370 174.552 174.900 0.036 0.000 1.055 26 G CA -0.110 45.021 45.100 0.051 0.000 0.851 26 G HN 0.325 nan 8.290 nan 0.000 0.500 27 L N -0.034 121.208 121.223 0.031 0.000 2.584 27 L HA 0.346 4.689 4.340 0.004 0.000 0.272 27 L C 1.068 177.878 176.870 -0.099 0.000 1.195 27 L CA 0.868 55.674 54.840 -0.057 0.000 0.920 27 L CB 0.627 42.603 42.059 -0.138 0.000 1.173 27 L HN 0.472 nan 8.230 nan 0.000 0.489 28 R N 5.363 125.802 120.500 -0.101 0.000 2.476 28 R HA 0.526 4.868 4.340 0.004 0.000 0.305 28 R C -2.656 173.573 176.300 -0.119 0.000 0.965 28 R CA -1.772 54.271 56.100 -0.095 0.000 0.867 28 R CB 1.593 31.864 30.300 -0.047 0.000 1.176 28 R HN 0.277 nan 8.270 nan 0.000 0.447 29 P HA -0.042 nan 4.420 nan 0.000 0.268 29 P C 0.363 177.640 177.300 -0.039 0.000 1.205 29 P CA -0.287 62.752 63.100 -0.102 0.000 0.771 29 P CB 1.048 32.700 31.700 -0.081 0.000 0.858 30 V N 1.830 121.747 119.914 0.006 0.000 2.407 30 V HA 0.150 4.272 4.120 0.004 0.000 0.245 30 V C 1.267 177.340 176.094 -0.036 0.000 1.041 30 V CA 2.236 64.534 62.300 -0.002 0.000 1.040 30 V CB -0.938 30.921 31.823 0.061 0.000 0.671 30 V HN 0.883 nan 8.190 nan 0.000 0.455 31 G N -1.658 107.173 108.800 0.051 0.000 2.489 31 G HA2 0.465 4.427 3.960 0.004 0.000 0.305 31 G HA3 0.465 4.427 3.960 0.004 0.000 0.305 31 G C -1.068 173.898 174.900 0.111 0.000 1.311 31 G CA -0.092 45.036 45.100 0.047 0.000 0.813 31 G HN 0.050 nan 8.290 nan 0.000 0.480 32 S N -1.098 114.661 115.700 0.099 0.000 2.686 32 S HA 0.622 5.094 4.470 0.004 0.000 0.270 32 S C 1.579 176.247 174.600 0.114 0.000 1.194 32 S CA 0.791 59.045 58.200 0.090 0.000 0.990 32 S CB 0.777 64.012 63.200 0.057 0.000 1.029 32 S HN 2.263 nan 8.310 nan 0.000 0.560 33 G N 1.652 110.494 108.800 0.070 0.000 2.879 33 G HA2 -0.401 3.561 3.960 0.004 0.000 0.353 33 G HA3 -0.401 3.561 3.960 0.004 0.000 0.353 33 G C 1.295 176.205 174.900 0.016 0.000 1.182 33 G CA 1.314 46.439 45.100 0.042 0.000 0.957 33 G HN 1.224 nan 8.290 nan 0.000 0.587 34 A N -1.291 121.522 122.820 -0.012 0.000 2.015 34 A HA 0.258 4.580 4.320 0.004 0.000 0.219 34 A C 1.963 179.351 177.584 -0.326 0.000 1.163 34 A CA 2.125 54.053 52.037 -0.182 0.000 0.646 34 A CB -0.277 18.565 19.000 -0.263 0.000 0.806 34 A HN 0.826 nan 8.150 nan 0.000 0.448 35 Y N -0.379 119.926 120.300 0.008 0.000 2.571 35 Y HA 0.288 4.840 4.550 0.004 0.000 0.275 35 Y C 2.141 178.069 175.900 0.046 0.000 1.179 35 Y CA -0.217 57.895 58.100 0.020 0.000 1.242 35 Y CB -0.300 38.166 38.460 0.010 0.000 1.126 35 Y HN 0.277 nan 8.280 nan 0.000 0.524 36 G N -0.039 108.838 108.800 0.130 0.000 2.432 36 G HA2 -0.244 3.719 3.960 0.004 0.000 0.219 36 G HA3 -0.244 3.719 3.960 0.004 0.000 0.219 36 G C 1.624 176.654 174.900 0.217 0.000 1.135 36 G CA 1.221 46.405 45.100 0.140 0.000 0.767 36 G HN 0.444 nan 8.290 nan 0.000 0.550 37 S N -0.791 115.016 115.700 0.179 0.000 2.577 37 S HA 0.440 4.912 4.470 0.004 0.000 0.219 37 S C 0.179 174.999 174.600 0.367 0.000 0.962 37 S CA -0.419 57.924 58.200 0.238 0.000 0.921 37 S CB 0.498 63.703 63.200 0.008 0.000 0.789 37 S HN -0.012 nan 8.310 nan 0.000 0.497 38 V N 1.184 121.290 119.914 0.320 0.000 2.555 38 V HA 0.535 4.657 4.120 0.004 0.000 0.302 38 V C -0.218 175.987 176.094 0.184 0.000 1.038 38 V CA -0.886 61.590 62.300 0.293 0.000 0.887 38 V CB 1.137 33.081 31.823 0.202 0.000 0.991 38 V HN 0.491 nan 8.190 nan 0.000 0.434 39 C N 2.435 121.811 119.300 0.127 0.000 2.779 39 C HA 0.792 5.254 4.460 0.004 0.000 0.314 39 C C 0.529 175.534 174.990 0.025 0.000 1.231 39 C CA -0.693 58.295 59.018 -0.051 0.000 1.652 39 C CB 2.237 29.779 27.740 -0.329 0.000 2.198 39 C HN 0.991 nan 8.230 nan 0.000 0.483 40 S N 1.202 116.902 115.700 -0.001 0.000 2.654 40 S HA 0.925 5.397 4.470 0.004 0.000 0.283 40 S C -0.469 174.149 174.600 0.030 0.000 1.180 40 S CA -0.132 58.084 58.200 0.027 0.000 1.021 40 S CB 1.577 64.791 63.200 0.023 0.000 1.018 40 S HN 1.553 nan 8.310 nan 0.000 0.532 41 A N 0.529 123.387 122.820 0.062 0.000 2.581 41 A HA 0.669 4.991 4.320 0.004 0.000 0.290 41 A C -2.151 175.510 177.584 0.130 0.000 1.119 41 A CA -0.794 51.298 52.037 0.091 0.000 0.670 41 A CB 0.604 19.663 19.000 0.097 0.000 1.280 41 A HN 1.023 nan 8.150 nan 0.000 0.425 42 Y N 1.077 121.396 120.300 0.031 0.000 2.328 42 Y HA 0.502 5.054 4.550 0.004 0.000 0.336 42 Y C -0.595 175.322 175.900 0.030 0.000 0.960 42 Y CA -0.460 57.656 58.100 0.026 0.000 1.134 42 Y CB 1.355 39.823 38.460 0.014 0.000 1.166 42 Y HN 0.678 nan 8.280 nan 0.000 0.464 43 D N 4.860 125.071 120.400 -0.315 0.000 2.347 43 D HA 0.247 4.889 4.640 0.004 0.000 0.235 43 D C 0.469 176.661 176.300 -0.180 0.000 1.149 43 D CA 0.242 54.145 54.000 -0.161 0.000 0.850 43 D CB 1.722 42.445 40.800 -0.129 0.000 1.061 43 D HN 0.811 nan 8.370 nan 0.000 0.487 44 A N 4.772 127.633 122.820 0.069 0.000 2.119 44 A HA -0.099 4.223 4.320 0.004 0.000 0.217 44 A C 2.073 179.695 177.584 0.064 0.000 1.153 44 A CA 0.792 52.928 52.037 0.165 0.000 0.692 44 A CB -0.144 18.959 19.000 0.170 0.000 0.799 44 A HN 0.621 nan 8.150 nan 0.000 0.458 45 R N -0.407 120.100 120.500 0.012 0.000 2.062 45 R HA 0.098 4.441 4.340 0.004 0.000 0.226 45 R C 1.593 177.892 176.300 -0.002 0.000 1.125 45 R CA 1.166 57.271 56.100 0.008 0.000 0.966 45 R CB -0.269 30.033 30.300 0.005 0.000 0.861 45 R HN 0.469 nan 8.270 nan 0.000 0.433 46 L N 0.389 121.591 121.223 -0.036 0.000 2.418 46 L HA 0.136 4.478 4.340 0.004 0.000 0.218 46 L C 0.255 177.078 176.870 -0.079 0.000 1.125 46 L CA 0.336 55.148 54.840 -0.047 0.000 0.835 46 L CB 0.005 42.032 42.059 -0.054 0.000 0.953 46 L HN 0.233 nan 8.230 nan 0.000 0.454 47 R N 1.062 121.489 120.500 -0.121 0.000 3.261 47 R HA -0.187 4.155 4.340 0.004 0.000 0.257 47 R C -0.425 175.743 176.300 -0.219 0.000 1.014 47 R CA 0.501 56.554 56.100 -0.079 0.000 0.681 47 R CB -2.101 28.235 30.300 0.059 0.000 1.155 47 R HN 0.613 nan 8.270 nan 0.000 0.424 48 Q N -0.853 118.565 119.800 -0.637 0.000 2.578 48 Q HA 0.375 4.717 4.340 0.004 0.000 0.284 48 Q C -1.248 174.346 176.000 -0.676 0.000 0.960 48 Q CA -1.580 53.935 55.803 -0.480 0.000 0.809 48 Q CB 1.407 30.033 28.738 -0.186 0.000 1.462 48 Q HN 0.222 nan 8.270 nan 0.000 0.392 49 K N 0.548 120.802 120.400 -0.244 0.000 2.401 49 K HA 0.454 4.776 4.320 0.004 0.000 0.278 49 K C -0.019 176.540 176.600 -0.068 0.000 1.018 49 K CA -0.344 55.903 56.287 -0.067 0.000 0.981 49 K CB 0.925 33.465 32.500 0.067 0.000 0.933 49 K HN 0.568 nan 8.250 nan 0.000 0.477 50 V N -1.913 117.983 119.914 -0.029 0.000 3.160 50 V HA 0.866 4.988 4.120 0.004 0.000 0.310 50 V C -0.913 175.205 176.094 0.040 0.000 1.181 50 V CA -1.050 61.251 62.300 0.003 0.000 1.047 50 V CB 1.596 33.422 31.823 0.005 0.000 1.068 50 V HN 1.018 nan 8.190 nan 0.000 0.441 51 A N 1.084 123.936 122.820 0.054 0.000 2.340 51 A HA 0.930 5.252 4.320 0.004 0.000 0.331 51 A C -0.755 176.898 177.584 0.114 0.000 1.140 51 A CA -0.717 51.366 52.037 0.077 0.000 0.801 51 A CB 1.696 20.734 19.000 0.064 0.000 1.234 51 A HN 1.539 nan 8.150 nan 0.000 0.469 52 V N 1.816 121.834 119.914 0.174 0.000 2.588 52 V HA 0.500 4.622 4.120 0.004 0.000 0.304 52 V C -0.197 176.091 176.094 0.323 0.000 1.042 52 V CA -0.704 61.757 62.300 0.268 0.000 0.877 52 V CB 1.694 33.775 31.823 0.430 0.000 0.996 52 V HN 0.926 nan 8.190 nan 0.000 0.425 53 K N 3.931 124.437 120.400 0.176 0.000 2.358 53 K HA 0.502 4.825 4.320 0.004 0.000 0.260 53 K C -0.571 175.920 176.600 -0.183 0.000 0.956 53 K CA -0.718 55.613 56.287 0.073 0.000 0.834 53 K CB 1.483 33.981 32.500 -0.002 0.000 1.102 53 K HN 0.700 nan 8.250 nan 0.000 0.431 54 K N 6.403 126.552 120.400 -0.419 0.000 2.262 54 K HA 0.221 4.544 4.320 0.004 0.000 0.282 54 K C -0.846 175.356 176.600 -0.664 0.000 1.066 54 K CA -0.515 55.178 56.287 -0.991 0.000 0.901 54 K CB 0.496 32.005 32.500 -1.653 0.000 1.089 54 K HN 0.565 nan 8.250 nan 0.000 0.476 55 L N 3.892 124.725 121.223 -0.650 0.000 2.283 55 L HA 0.169 4.512 4.340 0.004 0.000 0.287 55 L C 0.985 177.538 176.870 -0.528 0.000 1.073 55 L CA -0.398 54.156 54.840 -0.477 0.000 0.822 55 L CB 1.429 43.254 42.059 -0.391 0.000 1.186 55 L HN 0.710 nan 8.230 nan 0.000 0.436 56 S N 2.707 118.154 115.700 -0.423 0.000 2.502 56 S HA 0.218 4.690 4.470 0.004 0.000 0.215 56 S C 0.999 175.417 174.600 -0.304 0.000 1.009 56 S CA 0.023 58.002 58.200 -0.368 0.000 0.908 56 S CB 0.193 63.215 63.200 -0.297 0.000 0.801 56 S HN 0.659 nan 8.310 nan 0.000 0.505 57 R N 0.641 120.948 120.500 -0.322 0.000 2.711 57 R HA 0.224 4.566 4.340 0.004 0.000 0.350 57 R C -2.517 173.542 176.300 -0.403 0.000 1.146 57 R CA -1.012 54.898 56.100 -0.316 0.000 1.190 57 R CB 0.746 30.875 30.300 -0.285 0.000 1.312 57 R HN 0.219 nan 8.270 nan 0.000 0.635 58 P HA -0.092 nan 4.420 nan 0.000 0.220 58 P C 0.117 176.880 177.300 -0.896 0.000 1.148 58 P CA 1.233 63.795 63.100 -0.897 0.000 0.803 58 P CB 0.151 30.951 31.700 -1.500 0.000 0.782 59 F N -1.188 118.689 119.950 -0.122 0.000 2.881 59 F HA 0.280 4.810 4.527 0.004 0.000 0.343 59 F C 1.804 177.561 175.800 -0.072 0.000 1.233 59 F CA -0.780 57.179 58.000 -0.069 0.000 1.262 59 F CB -0.972 37.975 39.000 -0.087 0.000 0.980 59 F HN -0.097 nan 8.300 nan 0.000 0.506 60 Q N 0.656 120.428 119.800 -0.047 0.000 2.172 60 Q HA 0.007 4.349 4.340 0.004 0.000 0.200 60 Q C 0.676 176.662 176.000 -0.024 0.000 0.964 60 Q CA 1.315 57.070 55.803 -0.080 0.000 0.855 60 Q CB 0.160 28.772 28.738 -0.210 0.000 0.918 60 Q HN 0.348 nan 8.270 nan 0.000 0.444 61 S N -1.729 113.988 115.700 0.028 0.000 2.685 61 S HA 0.313 4.785 4.470 0.004 0.000 0.282 61 S C 0.400 175.080 174.600 0.134 0.000 1.159 61 S CA -0.693 57.556 58.200 0.082 0.000 0.833 61 S CB 1.071 64.320 63.200 0.082 0.000 1.151 61 S HN 0.181 nan 8.310 nan 0.000 0.485 62 L N 0.880 122.174 121.223 0.118 0.000 1.990 62 L HA 0.028 4.370 4.340 0.004 0.000 0.213 62 L C 2.196 179.081 176.870 0.026 0.000 1.072 62 L CA 2.030 56.943 54.840 0.121 0.000 0.755 62 L CB -0.832 41.302 42.059 0.126 0.000 0.889 62 L HN 0.848 nan 8.230 nan 0.000 0.432 63 I N -0.934 119.642 120.570 0.010 0.000 2.286 63 I HA -0.296 3.877 4.170 0.004 0.000 0.248 63 I C 2.455 178.477 176.117 -0.158 0.000 1.115 63 I CA 1.586 62.830 61.300 -0.093 0.000 1.392 63 I CB -0.561 37.388 38.000 -0.084 0.000 1.065 63 I HN 0.403 nan 8.210 nan 0.000 0.418 64 H N -0.150 118.870 119.070 -0.083 0.000 2.363 64 H HA 0.026 4.584 4.556 0.004 0.000 0.301 64 H C 2.200 177.472 175.328 -0.093 0.000 1.074 64 H CA 1.299 57.284 56.048 -0.105 0.000 1.354 64 H CB -0.160 29.533 29.762 -0.115 0.000 1.397 64 H HN 0.423 nan 8.280 nan 0.000 0.516 65 A N 1.537 124.434 122.820 0.127 0.000 1.883 65 A HA -0.211 4.111 4.320 0.004 0.000 0.217 65 A C 2.485 180.092 177.584 0.038 0.000 1.186 65 A CA 1.475 53.676 52.037 0.274 0.000 0.624 65 A CB -0.456 18.787 19.000 0.404 0.000 0.822 65 A HN 0.323 nan 8.150 nan 0.000 0.444 66 R N -1.003 119.303 120.500 -0.323 0.000 2.081 66 R HA -0.083 4.259 4.340 0.004 0.000 0.235 66 R C 2.499 178.606 176.300 -0.321 0.000 1.131 66 R CA 1.684 57.358 56.100 -0.710 0.000 0.960 66 R CB -0.266 29.572 30.300 -0.770 0.000 0.856 66 R HN 0.477 nan 8.270 nan 0.000 0.436 67 R N -0.482 119.883 120.500 -0.224 0.000 2.115 67 R HA -0.017 4.325 4.340 0.004 0.000 0.226 67 R C 2.228 178.471 176.300 -0.095 0.000 1.100 67 R CA 1.485 57.482 56.100 -0.172 0.000 0.980 67 R CB -0.164 30.000 30.300 -0.227 0.000 0.875 67 R HN 0.200 nan 8.270 nan 0.000 0.445 68 T N 0.423 114.944 114.554 -0.056 0.000 2.652 68 T HA -0.244 4.109 4.350 0.004 0.000 0.267 68 T C 1.448 176.215 174.700 0.112 0.000 1.039 68 T CA 1.648 63.745 62.100 -0.005 0.000 1.153 68 T CB -0.493 68.345 68.868 -0.050 0.000 0.863 68 T HN 0.309 nan 8.240 nan 0.000 0.428 69 Y N 2.007 122.355 120.300 0.080 0.000 2.165 69 Y HA -0.167 4.385 4.550 0.004 0.000 0.286 69 Y C 2.705 178.655 175.900 0.084 0.000 1.155 69 Y CA 1.650 59.837 58.100 0.145 0.000 1.164 69 Y CB -0.253 38.342 38.460 0.225 0.000 0.978 69 Y HN -0.014 nan 8.280 nan 0.000 0.513 70 R N 0.367 120.837 120.500 -0.049 0.000 2.075 70 R HA -0.200 4.143 4.340 0.004 0.000 0.232 70 R C 2.408 178.617 176.300 -0.151 0.000 1.126 70 R CA 1.728 57.750 56.100 -0.130 0.000 0.963 70 R CB -0.400 29.837 30.300 -0.104 0.000 0.858 70 R HN 0.571 nan 8.270 nan 0.000 0.435 71 E N 0.454 120.601 120.200 -0.087 0.000 2.070 71 E HA -0.253 4.099 4.350 0.004 0.000 0.197 71 E C 2.013 178.604 176.600 -0.015 0.000 1.004 71 E CA 1.599 57.986 56.400 -0.023 0.000 0.805 71 E CB -0.170 29.528 29.700 -0.003 0.000 0.744 71 E HN 0.377 nan 8.360 nan 0.000 0.451 72 L N 0.320 121.522 121.223 -0.035 0.000 1.989 72 L HA -0.229 4.113 4.340 0.004 0.000 0.211 72 L C 2.920 179.766 176.870 -0.039 0.000 1.071 72 L CA 1.307 56.139 54.840 -0.014 0.000 0.749 72 L CB -0.317 41.748 42.059 0.010 0.000 0.890 72 L HN 0.155 nan 8.230 nan 0.000 0.431 73 R N -0.185 120.218 120.500 -0.161 0.000 2.091 73 R HA -0.149 4.193 4.340 0.004 0.000 0.238 73 R C 2.184 178.517 176.300 0.053 0.000 1.136 73 R CA 1.439 57.486 56.100 -0.089 0.000 0.959 73 R CB -0.807 29.388 30.300 -0.176 0.000 0.856 73 R HN 0.396 nan 8.270 nan 0.000 0.437 74 L N 0.429 121.593 121.223 -0.099 0.000 2.093 74 L HA -0.115 4.228 4.340 0.004 0.000 0.208 74 L C 2.503 179.229 176.870 -0.240 0.000 1.085 74 L CA 0.785 55.408 54.840 -0.362 0.000 0.755 74 L CB -0.409 41.049 42.059 -1.001 0.000 0.904 74 L HN 0.122 nan 8.230 nan 0.000 0.435 75 L N -0.276 120.950 121.223 0.006 0.000 2.131 75 L HA -0.220 4.122 4.340 0.004 0.000 0.210 75 L C 2.574 179.560 176.870 0.193 0.000 1.092 75 L CA 1.362 56.336 54.840 0.223 0.000 0.759 75 L CB -0.312 41.877 42.059 0.217 0.000 0.903 75 L HN 0.274 nan 8.230 nan 0.000 0.435 76 K N -1.330 119.165 120.400 0.159 0.000 2.098 76 K HA -0.146 4.177 4.320 0.004 0.000 0.203 76 K C 1.985 178.682 176.600 0.162 0.000 1.051 76 K CA 0.939 57.327 56.287 0.168 0.000 0.957 76 K CB -0.178 32.415 32.500 0.155 0.000 0.738 76 K HN 0.261 nan 8.250 nan 0.000 0.447 77 H N 0.503 119.625 119.070 0.088 0.000 2.495 77 H HA 0.078 4.636 4.556 0.004 0.000 0.287 77 H C -0.016 175.414 175.328 0.169 0.000 1.033 77 H CA 0.732 56.846 56.048 0.111 0.000 1.307 77 H CB 0.165 30.024 29.762 0.161 0.000 1.401 77 H HN -0.083 nan 8.280 nan 0.000 0.555 78 L N 2.393 123.750 121.223 0.224 0.000 2.335 78 L HA 0.307 4.649 4.340 0.004 0.000 0.268 78 L C -0.622 176.413 176.870 0.274 0.000 1.037 78 L CA -0.324 54.718 54.840 0.337 0.000 0.895 78 L CB 1.171 43.436 42.059 0.344 0.000 1.266 78 L HN 0.053 nan 8.230 nan 0.000 0.439 79 K N 3.113 123.633 120.400 0.200 0.000 2.316 79 K HA 0.517 4.839 4.320 0.004 0.000 0.267 79 K C -0.962 175.596 176.600 -0.071 0.000 1.025 79 K CA -0.675 55.656 56.287 0.073 0.000 0.896 79 K CB 1.561 34.084 32.500 0.038 0.000 1.124 79 K HN 0.396 nan 8.250 nan 0.000 0.451 80 H N 1.744 120.701 119.070 -0.189 0.000 3.085 80 H HA 0.051 4.609 4.556 0.004 0.000 0.356 80 H C -0.073 175.150 175.328 -0.175 0.000 1.178 80 H CA -0.263 55.586 56.048 -0.332 0.000 1.214 80 H CB 1.603 31.054 29.762 -0.519 0.000 1.881 80 H HN 0.634 nan 8.280 nan 0.000 0.538 81 E N 1.924 121.865 120.200 -0.432 0.000 2.209 81 E HA -0.167 4.186 4.350 0.004 0.000 0.196 81 E C 0.282 176.862 176.600 -0.033 0.000 0.993 81 E CA 1.433 57.713 56.400 -0.200 0.000 0.819 81 E CB 0.136 29.686 29.700 -0.249 0.000 0.745 81 E HN 0.471 nan 8.360 nan 0.000 0.477 82 N N -0.260 118.546 118.700 0.177 0.000 2.238 82 N HA 0.097 4.839 4.740 0.004 0.000 0.222 82 N C -1.246 174.285 175.510 0.035 0.000 1.133 82 N CA -0.201 52.897 53.050 0.080 0.000 0.854 82 N CB 1.329 39.835 38.487 0.031 0.000 1.041 82 N HN -0.156 nan 8.380 nan 0.000 0.510 83 V N 1.184 121.147 119.914 0.080 0.000 2.604 83 V HA 0.307 4.429 4.120 0.004 0.000 0.305 83 V C 0.024 176.143 176.094 0.041 0.000 1.043 83 V CA -1.144 61.187 62.300 0.051 0.000 0.888 83 V CB 2.128 34.044 31.823 0.154 0.000 0.995 83 V HN 0.062 nan 8.190 nan 0.000 0.429 84 I N 3.750 124.314 120.570 -0.010 0.000 2.821 84 I HA 0.312 4.485 4.170 0.004 0.000 0.294 84 I C 0.942 177.102 176.117 0.071 0.000 1.210 84 I CA 1.075 62.377 61.300 0.004 0.000 1.430 84 I CB 0.360 38.334 38.000 -0.043 0.000 1.356 84 I HN 0.753 nan 8.210 nan 0.000 0.563 85 G N 7.887 116.728 108.800 0.067 0.000 2.370 85 G HA2 0.393 4.355 3.960 0.004 0.000 0.317 85 G HA3 0.393 4.355 3.960 0.004 0.000 0.317 85 G C -0.510 174.454 174.900 0.106 0.000 1.162 85 G CA -0.799 44.360 45.100 0.099 0.000 0.922 85 G HN 0.643 nan 8.290 nan 0.000 0.454 86 L N 2.879 124.188 121.223 0.144 0.000 2.615 86 L HA 0.051 4.393 4.340 0.004 0.000 0.271 86 L C 1.101 178.101 176.870 0.216 0.000 1.183 86 L CA -0.101 54.818 54.840 0.132 0.000 0.933 86 L CB 0.659 42.812 42.059 0.157 0.000 1.199 86 L HN 0.555 nan 8.230 nan 0.000 0.487 87 L N 2.391 123.693 121.223 0.132 0.000 2.408 87 L HA 0.264 4.606 4.340 0.004 0.000 0.215 87 L C 0.037 177.032 176.870 0.209 0.000 1.081 87 L CA 0.249 55.205 54.840 0.194 0.000 0.840 87 L CB 0.114 42.235 42.059 0.104 0.000 1.002 87 L HN 0.609 nan 8.230 nan 0.000 0.468 88 D N -1.273 119.056 120.400 -0.118 0.000 2.685 88 D HA 0.448 5.090 4.640 0.004 0.000 0.236 88 D C -1.502 174.487 176.300 -0.519 0.000 1.233 88 D CA -0.146 53.654 54.000 -0.334 0.000 0.760 88 D CB 2.488 43.327 40.800 0.066 0.000 1.410 88 D HN -0.270 nan 8.370 nan 0.000 0.439 89 V N 2.286 121.848 119.914 -0.586 0.000 2.686 89 V HA 0.833 4.955 4.120 0.004 0.000 0.306 89 V C -0.740 175.363 176.094 0.015 0.000 1.065 89 V CA -0.841 61.261 62.300 -0.331 0.000 0.894 89 V CB 1.317 32.920 31.823 -0.366 0.000 1.004 89 V HN 0.557 nan 8.190 nan 0.000 0.424 90 F N 0.621 120.626 119.950 0.091 0.000 2.662 90 F HA 0.909 5.439 4.527 0.004 0.000 0.312 90 F C -0.682 175.313 175.800 0.326 0.000 1.113 90 F CA -0.862 57.251 58.000 0.187 0.000 0.951 90 F CB 1.977 41.078 39.000 0.169 0.000 1.344 90 F HN 0.462 nan 8.300 nan 0.000 0.462 91 T N 1.416 116.333 114.554 0.605 0.000 2.893 91 T HA 0.523 4.875 4.350 0.004 0.000 0.293 91 T C -2.390 172.588 174.700 0.462 0.000 1.027 91 T CA -1.980 60.474 62.100 0.591 0.000 0.988 91 T CB 1.938 71.189 68.868 0.637 0.000 1.043 91 T HN 0.593 nan 8.240 nan 0.000 0.461 92 P HA 0.240 nan 4.420 nan 0.000 0.245 92 P C 0.146 177.404 177.300 -0.071 0.000 1.212 92 P CA -0.096 62.966 63.100 -0.062 0.000 0.774 92 P CB -0.206 31.556 31.700 0.103 0.000 0.999 93 A N 0.801 123.701 122.820 0.133 0.000 2.477 93 A HA 0.290 4.613 4.320 0.004 0.000 0.246 93 A C 1.554 179.176 177.584 0.064 0.000 1.078 93 A CA 0.340 52.458 52.037 0.135 0.000 0.770 93 A CB -0.029 19.150 19.000 0.298 0.000 1.011 93 A HN 0.252 nan 8.150 nan 0.000 0.494 94 T N -0.864 113.702 114.554 0.020 0.000 3.054 94 T HA 0.290 4.642 4.350 0.004 0.000 0.259 94 T C 0.688 175.422 174.700 0.057 0.000 1.092 94 T CA 0.789 62.898 62.100 0.015 0.000 1.121 94 T CB -0.473 68.388 68.868 -0.011 0.000 0.912 94 T HN 1.678 nan 8.240 nan 0.000 0.489 95 S N -0.820 114.890 115.700 0.017 0.000 2.611 95 S HA 0.495 4.967 4.470 0.004 0.000 0.268 95 S C 0.356 174.757 174.600 -0.332 0.000 1.156 95 S CA -0.668 57.501 58.200 -0.051 0.000 0.817 95 S CB 0.837 64.021 63.200 -0.026 0.000 1.122 95 S HN -0.043 nan 8.310 nan 0.000 0.466 96 I N 1.578 121.852 120.570 -0.493 0.000 2.335 96 I HA -0.066 4.106 4.170 0.004 0.000 0.251 96 I C 1.948 177.931 176.117 -0.224 0.000 1.129 96 I CA 1.910 62.853 61.300 -0.595 0.000 1.402 96 I CB -0.623 37.159 38.000 -0.364 0.000 1.069 96 I HN 0.832 nan 8.210 nan 0.000 0.424 97 E N 0.146 120.269 120.200 -0.130 0.000 2.208 97 E HA -0.144 4.208 4.350 0.004 0.000 0.193 97 E C 1.188 177.771 176.600 -0.027 0.000 0.988 97 E CA 1.181 57.544 56.400 -0.061 0.000 0.828 97 E CB -0.244 29.430 29.700 -0.043 0.000 0.763 97 E HN 0.657 nan 8.360 nan 0.000 0.478 98 D N -0.134 120.257 120.400 -0.015 0.000 2.525 98 D HA -0.067 4.576 4.640 0.004 0.000 0.229 98 D C -0.612 175.745 176.300 0.096 0.000 1.202 98 D CA -0.562 53.453 54.000 0.025 0.000 0.828 98 D CB -0.454 40.358 40.800 0.019 0.000 1.008 98 D HN -0.018 nan 8.370 nan 0.000 0.493 99 F N 2.433 122.313 119.950 -0.118 0.000 2.368 99 F HA 0.375 4.905 4.527 0.004 0.000 0.362 99 F C 0.564 176.412 175.800 0.079 0.000 1.137 99 F CA -1.010 56.947 58.000 -0.072 0.000 1.161 99 F CB 0.744 39.553 39.000 -0.318 0.000 1.265 99 F HN -0.001 nan 8.300 nan 0.000 0.530 100 S N 2.102 117.753 115.700 -0.082 0.000 2.817 100 S HA 0.337 4.809 4.470 0.004 0.000 0.262 100 S C -0.253 174.224 174.600 -0.204 0.000 1.051 100 S CA -0.516 57.615 58.200 -0.115 0.000 1.185 100 S CB -0.074 63.101 63.200 -0.041 0.000 1.152 100 S HN 0.557 nan 8.310 nan 0.000 0.653 101 E N 0.936 121.048 120.200 -0.147 0.000 2.293 101 E HA 0.679 5.032 4.350 0.004 0.000 0.270 101 E C -1.656 174.909 176.600 -0.059 0.000 0.879 101 E CA -0.890 55.402 56.400 -0.179 0.000 0.756 101 E CB 2.738 32.398 29.700 -0.066 0.000 1.208 101 E HN 0.086 nan 8.360 nan 0.000 0.428 102 V N 2.813 122.572 119.914 -0.259 0.000 2.588 102 V HA 0.384 4.506 4.120 0.004 0.000 0.304 102 V C -1.399 174.448 176.094 -0.411 0.000 1.042 102 V CA -0.879 61.356 62.300 -0.108 0.000 0.877 102 V CB 0.947 32.752 31.823 -0.030 0.000 0.996 102 V HN 0.582 nan 8.190 nan 0.000 0.425 103 Y N 4.334 124.365 120.300 -0.449 0.000 2.364 103 Y HA 0.703 5.256 4.550 0.004 0.000 0.340 103 Y C -0.116 175.452 175.900 -0.553 0.000 0.975 103 Y CA -0.834 56.868 58.100 -0.663 0.000 1.089 103 Y CB 1.759 39.449 38.460 -1.283 0.000 1.192 103 Y HN 0.423 nan 8.280 nan 0.000 0.454 104 L N 4.168 125.264 121.223 -0.212 0.000 2.313 104 L HA 0.690 5.032 4.340 0.004 0.000 0.283 104 L C -0.928 175.908 176.870 -0.056 0.000 1.013 104 L CA -1.025 53.728 54.840 -0.145 0.000 0.816 104 L CB 1.549 43.547 42.059 -0.102 0.000 1.236 104 L HN 0.314 nan 8.230 nan 0.000 0.419 105 V N 2.093 121.977 119.914 -0.050 0.000 2.409 105 V HA 0.610 4.732 4.120 0.004 0.000 0.291 105 V C 0.246 176.353 176.094 0.021 0.000 1.020 105 V CA -0.289 62.032 62.300 0.034 0.000 0.848 105 V CB 1.817 33.698 31.823 0.097 0.000 0.990 105 V HN 0.959 nan 8.190 nan 0.000 0.430 106 T N 0.519 115.097 114.554 0.040 0.000 2.742 106 T HA 0.444 4.797 4.350 0.004 0.000 0.282 106 T C 0.001 174.721 174.700 0.033 0.000 1.025 106 T CA -0.701 61.422 62.100 0.037 0.000 1.020 106 T CB 1.614 70.500 68.868 0.031 0.000 1.317 106 T HN 0.388 nan 8.240 nan 0.000 0.538 107 T N 2.083 116.653 114.554 0.027 0.000 2.902 107 T HA 0.292 4.644 4.350 0.004 0.000 0.301 107 T C -0.053 174.657 174.700 0.017 0.000 1.012 107 T CA -0.271 61.839 62.100 0.017 0.000 1.151 107 T CB -0.047 68.829 68.868 0.012 0.000 0.946 107 T HN 0.565 nan 8.240 nan 0.000 0.542 108 L N 5.513 126.745 121.223 0.015 0.000 2.325 108 L HA 0.231 4.574 4.340 0.004 0.000 0.284 108 L C 0.968 177.846 176.870 0.014 0.000 1.089 108 L CA 0.118 54.969 54.840 0.019 0.000 0.836 108 L CB 0.226 42.298 42.059 0.023 0.000 1.184 108 L HN 0.612 nan 8.230 nan 0.000 0.444 109 M N 3.004 122.610 119.600 0.010 0.000 2.299 109 M HA 0.265 4.748 4.480 0.004 0.000 0.264 109 M C 1.653 177.956 176.300 0.005 0.000 1.095 109 M CA 1.180 56.482 55.300 0.004 0.000 1.165 109 M CB -1.119 31.478 32.600 -0.006 0.000 1.349 109 M HN 0.835 nan 8.290 nan 0.000 0.446 110 G N 0.194 108.996 108.800 0.003 0.000 2.232 110 G HA2 -0.072 3.890 3.960 0.004 0.000 0.226 110 G HA3 -0.072 3.890 3.960 0.004 0.000 0.226 110 G C 0.224 175.114 174.900 -0.018 0.000 0.996 110 G CA 0.341 45.438 45.100 -0.004 0.000 0.626 110 G HN 0.900 nan 8.290 nan 0.000 0.509 111 A N -0.331 122.480 122.820 -0.015 0.000 2.609 111 A HA 0.741 5.063 4.320 0.004 0.000 0.291 111 A C -0.725 176.848 177.584 -0.018 0.000 1.096 111 A CA 0.429 52.452 52.037 -0.023 0.000 0.684 111 A CB 1.220 20.212 19.000 -0.013 0.000 1.282 111 A HN 1.006 nan 8.150 nan 0.000 0.412 112 D N -0.545 119.842 120.400 -0.020 0.000 2.621 112 D HA 0.530 5.172 4.640 0.004 0.000 0.255 112 D C 0.710 176.999 176.300 -0.018 0.000 1.122 112 D CA -0.652 53.338 54.000 -0.018 0.000 1.096 112 D CB 0.250 41.049 40.800 -0.000 0.000 1.282 112 D HN 0.253 nan 8.370 nan 0.000 0.619 113 L N -0.449 120.756 121.223 -0.031 0.000 2.156 113 L HA -0.044 4.298 4.340 0.004 0.000 0.208 113 L C 1.732 178.603 176.870 0.002 0.000 1.095 113 L CA 0.951 55.779 54.840 -0.020 0.000 0.770 113 L CB -0.750 41.280 42.059 -0.048 0.000 0.914 113 L HN 0.399 nan 8.230 nan 0.000 0.439 114 N N 0.497 119.198 118.700 0.002 0.000 2.043 114 N HA -0.219 4.523 4.740 0.004 0.000 0.193 114 N C 1.470 176.992 175.510 0.019 0.000 1.037 114 N CA 1.865 54.932 53.050 0.027 0.000 0.851 114 N CB -0.296 38.212 38.487 0.035 0.000 1.027 114 N HN 0.379 nan 8.380 nan 0.000 0.422 115 N N 0.317 119.017 118.700 0.000 0.000 2.094 115 N HA -0.154 4.588 4.740 0.004 0.000 0.191 115 N C 1.293 176.806 175.510 0.005 0.000 1.023 115 N CA 0.856 53.901 53.050 -0.008 0.000 0.857 115 N CB -0.116 38.355 38.487 -0.026 0.000 1.013 115 N HN 0.113 nan 8.380 nan 0.000 0.426 116 I N 0.496 121.075 120.570 0.014 0.000 2.226 116 I HA -0.187 3.986 4.170 0.004 0.000 0.245 116 I C 2.065 178.199 176.117 0.029 0.000 1.100 116 I CA 0.910 62.227 61.300 0.030 0.000 1.374 116 I CB -0.538 37.494 38.000 0.053 0.000 1.057 116 I HN -0.003 nan 8.210 nan 0.000 0.413 117 V N 0.189 120.124 119.914 0.035 0.000 2.358 117 V HA -0.195 3.927 4.120 0.004 0.000 0.246 117 V C 1.452 177.564 176.094 0.030 0.000 1.047 117 V CA 1.233 63.557 62.300 0.040 0.000 1.035 117 V CB -0.708 31.149 31.823 0.056 0.000 0.658 117 V HN 0.354 nan 8.190 nan 0.000 0.452 118 K N 1.076 121.493 120.400 0.027 0.000 3.245 118 K HA 0.042 4.365 4.320 0.004 0.000 0.285 118 K C 1.042 177.646 176.600 0.008 0.000 1.156 118 K CA 0.736 57.035 56.287 0.020 0.000 1.162 118 K CB -0.203 32.309 32.500 0.019 0.000 1.365 118 K HN 0.638 nan 8.250 nan 0.000 0.316 119 S N -1.802 113.900 115.700 0.003 0.000 2.590 119 S HA 0.025 4.498 4.470 0.004 0.000 0.281 119 S C 0.619 175.210 174.600 -0.014 0.000 1.068 119 S CA -0.536 57.659 58.200 -0.008 0.000 1.193 119 S CB 0.450 63.641 63.200 -0.015 0.000 1.040 119 S HN 0.295 nan 8.310 nan 0.000 0.544 120 Q N 0.409 120.203 119.800 -0.011 0.000 2.962 120 Q HA 0.821 5.163 4.340 0.004 0.000 0.371 120 Q C -1.283 174.721 176.000 0.007 0.000 0.809 120 Q CA -0.653 55.143 55.803 -0.011 0.000 0.839 120 Q CB 1.123 29.840 28.738 -0.034 0.000 2.192 120 Q HN 0.528 nan 8.270 nan 0.000 0.337 121 A N 0.980 123.807 122.820 0.013 0.000 3.208 121 A HA 0.351 4.673 4.320 0.004 0.000 0.252 121 A C -0.654 176.954 177.584 0.040 0.000 1.225 121 A CA -0.500 51.555 52.037 0.029 0.000 0.980 121 A CB -0.378 18.636 19.000 0.024 0.000 1.414 121 A HN 0.430 nan 8.150 nan 0.000 0.721 122 L N 1.073 122.326 121.223 0.050 0.000 2.536 122 L HA 0.081 4.424 4.340 0.004 0.000 0.294 122 L C 1.520 178.437 176.870 0.078 0.000 1.257 122 L CA 0.561 55.434 54.840 0.055 0.000 0.850 122 L CB 0.188 42.316 42.059 0.114 0.000 1.105 122 L HN 0.805 nan 8.230 nan 0.000 0.517 123 S N 0.001 115.744 115.700 0.072 0.000 2.573 123 S HA -0.058 4.414 4.470 0.004 0.000 0.277 123 S C 0.725 175.415 174.600 0.151 0.000 1.346 123 S CA -0.087 58.171 58.200 0.096 0.000 1.034 123 S CB 1.140 64.387 63.200 0.078 0.000 0.879 123 S HN 0.755 nan 8.310 nan 0.000 0.528 124 D N 1.488 121.967 120.400 0.131 0.000 2.104 124 D HA -0.148 4.495 4.640 0.004 0.000 0.194 124 D C 1.656 178.051 176.300 0.158 0.000 0.994 124 D CA 1.978 56.075 54.000 0.162 0.000 0.830 124 D CB -0.210 40.677 40.800 0.146 0.000 0.959 124 D HN 0.811 nan 8.370 nan 0.000 0.452 125 E N -1.324 118.953 120.200 0.128 0.000 2.204 125 E HA -0.157 4.195 4.350 0.004 0.000 0.195 125 E C 1.798 178.526 176.600 0.213 0.000 0.990 125 E CA 0.998 57.474 56.400 0.127 0.000 0.821 125 E CB -0.214 29.543 29.700 0.096 0.000 0.750 125 E HN 0.486 nan 8.360 nan 0.000 0.477 126 H N -0.295 118.859 119.070 0.139 0.000 2.363 126 H HA -0.015 4.543 4.556 0.004 0.000 0.301 126 H C 1.822 177.263 175.328 0.188 0.000 1.074 126 H CA 1.351 57.501 56.048 0.170 0.000 1.354 126 H CB -0.007 29.829 29.762 0.123 0.000 1.397 126 H HN -0.011 nan 8.280 nan 0.000 0.516 127 V N 0.688 120.754 119.914 0.253 0.000 2.332 127 V HA -0.318 3.805 4.120 0.004 0.000 0.248 127 V C 2.228 178.472 176.094 0.250 0.000 1.055 127 V CA 2.165 64.600 62.300 0.226 0.000 1.038 127 V CB -0.563 31.410 31.823 0.249 0.000 0.651 127 V HN 0.533 nan 8.190 nan 0.000 0.450 128 Q N -1.096 118.812 119.800 0.179 0.000 2.077 128 Q HA -0.253 4.089 4.340 0.004 0.000 0.206 128 Q C 2.194 178.392 176.000 0.330 0.000 0.989 128 Q CA 2.279 58.170 55.803 0.146 0.000 0.853 128 Q CB -0.361 28.343 28.738 -0.057 0.000 0.907 128 Q HN 0.635 nan 8.270 nan 0.000 0.418 129 F N 1.114 121.025 119.950 -0.066 0.000 2.102 129 F HA -0.164 4.366 4.527 0.004 0.000 0.298 129 F C 1.775 177.427 175.800 -0.247 0.000 1.105 129 F CA 1.298 59.010 58.000 -0.480 0.000 1.239 129 F CB -0.357 38.338 39.000 -0.509 0.000 0.991 129 F HN -0.034 nan 8.300 nan 0.000 0.474 130 L N -0.821 120.237 121.223 -0.276 0.000 2.027 130 L HA -0.204 4.139 4.340 0.004 0.000 0.206 130 L C 2.358 179.112 176.870 -0.194 0.000 1.074 130 L CA 1.068 55.713 54.840 -0.325 0.000 0.745 130 L CB -0.841 41.115 42.059 -0.170 0.000 0.898 130 L HN -0.034 nan 8.230 nan 0.000 0.433 131 V N -1.253 118.665 119.914 0.006 0.000 2.548 131 V HA -0.297 3.825 4.120 0.004 0.000 0.249 131 V C 2.189 178.177 176.094 -0.175 0.000 1.055 131 V CA 1.440 63.770 62.300 0.050 0.000 1.065 131 V CB -0.674 31.343 31.823 0.322 0.000 0.681 131 V HN 0.397 nan 8.190 nan 0.000 0.462 132 Y N 1.437 121.520 120.300 -0.361 0.000 2.114 132 Y HA -0.324 4.228 4.550 0.004 0.000 0.282 132 Y C 2.616 178.249 175.900 -0.445 0.000 1.165 132 Y CA 2.168 59.852 58.100 -0.693 0.000 1.148 132 Y CB -0.301 37.915 38.460 -0.406 0.000 0.972 132 Y HN 0.300 nan 8.280 nan 0.000 0.504 133 Q N -0.717 118.779 119.800 -0.506 0.000 2.119 133 Q HA -0.164 4.178 4.340 0.004 0.000 0.201 133 Q C 2.200 177.961 176.000 -0.399 0.000 0.972 133 Q CA 1.456 56.968 55.803 -0.484 0.000 0.847 133 Q CB -0.328 28.138 28.738 -0.453 0.000 0.903 133 Q HN 0.509 nan 8.270 nan 0.000 0.433 134 L N 0.584 121.599 121.223 -0.346 0.000 2.017 134 L HA -0.161 4.181 4.340 0.004 0.000 0.208 134 L C 1.891 178.586 176.870 -0.293 0.000 1.073 134 L CA 1.659 56.335 54.840 -0.273 0.000 0.745 134 L CB -0.398 41.535 42.059 -0.211 0.000 0.894 134 L HN 0.185 nan 8.230 nan 0.000 0.432 135 L N -0.799 120.215 121.223 -0.347 0.000 2.093 135 L HA -0.168 4.175 4.340 0.004 0.000 0.208 135 L C 2.791 179.449 176.870 -0.352 0.000 1.085 135 L CA 1.306 55.950 54.840 -0.328 0.000 0.755 135 L CB -0.505 41.346 42.059 -0.348 0.000 0.904 135 L HN 0.312 nan 8.230 nan 0.000 0.435 136 R N 0.211 120.424 120.500 -0.479 0.000 2.081 136 R HA -0.144 4.198 4.340 0.004 0.000 0.235 136 R C 2.247 178.365 176.300 -0.304 0.000 1.131 136 R CA 1.540 57.416 56.100 -0.373 0.000 0.960 136 R CB -0.481 29.528 30.300 -0.486 0.000 0.856 136 R HN 0.378 nan 8.270 nan 0.000 0.436 137 G N 1.034 109.638 108.800 -0.327 0.000 2.418 137 G HA2 -0.247 3.716 3.960 0.004 0.000 0.217 137 G HA3 -0.247 3.716 3.960 0.004 0.000 0.217 137 G C 1.274 175.991 174.900 -0.305 0.000 1.158 137 G CA 0.429 45.288 45.100 -0.402 0.000 0.771 137 G HN 0.260 nan 8.290 nan 0.000 0.545 138 L N 0.817 121.866 121.223 -0.291 0.000 2.093 138 L HA 0.095 4.438 4.340 0.004 0.000 0.208 138 L C 2.689 179.321 176.870 -0.396 0.000 1.085 138 L CA 2.093 56.705 54.840 -0.380 0.000 0.755 138 L CB -0.552 41.271 42.059 -0.393 0.000 0.904 138 L HN 0.276 nan 8.230 nan 0.000 0.435 139 K N -1.743 118.519 120.400 -0.231 0.000 2.044 139 K HA -0.306 4.017 4.320 0.004 0.000 0.210 139 K C 2.283 178.866 176.600 -0.028 0.000 1.049 139 K CA 2.159 58.395 56.287 -0.085 0.000 0.927 139 K CB -0.516 31.966 32.500 -0.030 0.000 0.713 139 K HN 0.308 nan 8.250 nan 0.000 0.443 140 Y N 1.379 121.550 120.300 -0.215 0.000 2.114 140 Y HA -0.210 4.342 4.550 0.004 0.000 0.284 140 Y C 1.994 177.857 175.900 -0.063 0.000 1.143 140 Y CA 1.886 59.889 58.100 -0.162 0.000 1.135 140 Y CB -0.212 38.011 38.460 -0.395 0.000 0.980 140 Y HN 0.053 nan 8.280 nan 0.000 0.499 141 I N -0.781 119.795 120.570 0.010 0.000 2.127 141 I HA -0.435 3.738 4.170 0.004 0.000 0.241 141 I C 2.301 178.465 176.117 0.078 0.000 1.075 141 I CA 2.076 63.406 61.300 0.050 0.000 1.334 141 I CB -0.667 37.388 38.000 0.092 0.000 1.040 141 I HN 0.364 nan 8.210 nan 0.000 0.405 142 H N -0.143 118.929 119.070 0.003 0.000 2.353 142 H HA -0.146 4.412 4.556 0.004 0.000 0.300 142 H C 2.549 177.862 175.328 -0.024 0.000 1.090 142 H CA 1.345 57.394 56.048 0.001 0.000 1.327 142 H CB 0.012 29.784 29.762 0.017 0.000 1.383 142 H HN 0.398 nan 8.280 nan 0.000 0.508 143 S N 0.779 116.526 115.700 0.079 0.000 2.419 143 S HA -0.088 4.384 4.470 0.004 0.000 0.233 143 S C 2.213 176.793 174.600 -0.032 0.000 1.016 143 S CA 0.673 58.876 58.200 0.005 0.000 0.974 143 S CB -0.136 63.045 63.200 -0.032 0.000 0.786 143 S HN 0.428 nan 8.310 nan 0.000 0.492 144 A N 0.822 123.605 122.820 -0.061 0.000 2.206 144 A HA 0.504 4.827 4.320 0.004 0.000 0.211 144 A C 1.740 179.333 177.584 0.015 0.000 1.158 144 A CA 0.678 52.715 52.037 0.001 0.000 0.761 144 A CB -1.190 17.845 19.000 0.057 0.000 0.801 144 A HN 1.642 nan 8.150 nan 0.000 0.473 145 G N -1.255 107.553 108.800 0.013 0.000 2.130 145 G HA2 -0.144 3.818 3.960 0.004 0.000 0.216 145 G HA3 -0.144 3.818 3.960 0.004 0.000 0.216 145 G C -0.219 174.666 174.900 -0.025 0.000 0.999 145 G CA 0.102 45.203 45.100 0.002 0.000 0.686 145 G HN 0.284 nan 8.290 nan 0.000 0.515 146 I N 0.814 121.379 120.570 -0.008 0.000 2.441 146 I HA 0.567 4.739 4.170 0.004 0.000 0.295 146 I C 0.571 176.751 176.117 0.104 0.000 0.994 146 I CA -1.680 59.599 61.300 -0.034 0.000 1.144 146 I CB 1.501 39.427 38.000 -0.124 0.000 1.314 146 I HN 0.033 nan 8.210 nan 0.000 0.445 147 I N 5.002 125.621 120.570 0.082 0.000 2.404 147 I HA 0.239 4.411 4.170 0.004 0.000 0.293 147 I C 1.420 177.646 176.117 0.181 0.000 0.992 147 I CA -0.591 60.810 61.300 0.168 0.000 1.149 147 I CB 1.729 39.813 38.000 0.139 0.000 1.315 147 I HN 0.559 nan 8.210 nan 0.000 0.446 148 H N 6.461 125.632 119.070 0.168 0.000 2.276 148 H HA 0.003 4.561 4.556 0.004 0.000 0.301 148 H C 1.175 176.541 175.328 0.064 0.000 1.073 148 H CA 2.155 58.270 56.048 0.111 0.000 1.311 148 H CB 0.428 30.237 29.762 0.078 0.000 1.379 148 H HN 0.646 nan 8.280 nan 0.000 0.494 149 R N -1.274 119.388 120.500 0.270 0.000 3.606 149 R HA -0.174 4.169 4.340 0.004 0.000 0.439 149 R C -0.271 176.107 176.300 0.130 0.000 0.585 149 R CA 1.394 57.561 56.100 0.112 0.000 1.521 149 R CB -1.394 28.921 30.300 0.026 0.000 2.112 149 R HN 0.345 nan 8.270 nan 0.000 0.375 150 D N 0.180 120.779 120.400 0.330 0.000 2.940 150 D HA 0.200 4.842 4.640 0.004 0.000 0.366 150 D C -1.186 175.178 176.300 0.106 0.000 1.446 150 D CA -0.361 53.762 54.000 0.206 0.000 0.780 150 D CB 0.414 41.298 40.800 0.140 0.000 1.206 150 D HN -0.039 nan 8.370 nan 0.000 0.454 151 L N 2.111 123.267 121.223 -0.112 0.000 2.410 151 L HA 0.332 4.674 4.340 0.004 0.000 0.273 151 L C 0.245 176.983 176.870 -0.220 0.000 1.152 151 L CA 0.746 55.346 54.840 -0.400 0.000 0.855 151 L CB 0.093 41.927 42.059 -0.376 0.000 1.129 151 L HN 0.197 nan 8.230 nan 0.000 0.463 152 K N 2.955 123.164 120.400 -0.320 0.000 2.578 152 K HA 0.491 4.813 4.320 0.004 0.000 0.287 152 K C -2.736 173.591 176.600 -0.454 0.000 1.010 152 K CA -1.545 54.425 56.287 -0.528 0.000 0.889 152 K CB 0.752 33.014 32.500 -0.397 0.000 1.514 152 K HN 0.019 nan 8.250 nan 0.000 0.424 153 P HA -0.228 nan 4.420 nan 0.000 0.216 153 P C 1.136 178.344 177.300 -0.153 0.000 1.150 153 P CA 1.880 64.816 63.100 -0.273 0.000 0.843 153 P CB 0.050 31.629 31.700 -0.201 0.000 0.787 154 S N -2.164 113.460 115.700 -0.126 0.000 2.515 154 S HA -0.019 4.454 4.470 0.004 0.000 0.231 154 S C 1.473 176.045 174.600 -0.047 0.000 0.987 154 S CA 0.707 58.887 58.200 -0.033 0.000 0.936 154 S CB -0.896 62.313 63.200 0.014 0.000 0.766 154 S HN 0.080 nan 8.310 nan 0.000 0.528 155 N N 0.872 119.507 118.700 -0.109 0.000 2.236 155 N HA 0.236 4.978 4.740 0.004 0.000 0.196 155 N C -0.779 174.652 175.510 -0.132 0.000 1.114 155 N CA 0.116 53.102 53.050 -0.107 0.000 0.859 155 N CB 0.937 39.351 38.487 -0.121 0.000 0.982 155 N HN 0.283 nan 8.380 nan 0.000 0.493 156 V N 0.865 120.700 119.914 -0.131 0.000 2.378 156 V HA 0.699 4.821 4.120 0.004 0.000 0.288 156 V C -0.095 175.946 176.094 -0.089 0.000 1.016 156 V CA -1.287 60.935 62.300 -0.130 0.000 0.840 156 V CB 1.236 32.968 31.823 -0.152 0.000 0.994 156 V HN 0.076 nan 8.190 nan 0.000 0.431 157 A N 4.723 127.495 122.820 -0.079 0.000 2.312 157 A HA 0.912 5.234 4.320 0.004 0.000 0.326 157 A C -0.730 176.819 177.584 -0.057 0.000 1.172 157 A CA -0.558 51.447 52.037 -0.052 0.000 0.821 157 A CB 1.534 20.511 19.000 -0.038 0.000 1.166 157 A HN 0.707 nan 8.150 nan 0.000 0.493 158 V N 3.400 123.293 119.914 -0.037 0.000 2.623 158 V HA 0.314 4.436 4.120 0.004 0.000 0.304 158 V C -0.503 175.589 176.094 -0.003 0.000 1.054 158 V CA -0.898 61.384 62.300 -0.030 0.000 0.882 158 V CB 1.832 33.644 31.823 -0.019 0.000 1.002 158 V HN 1.128 nan 8.190 nan 0.000 0.424 159 N N 2.803 121.506 118.700 0.004 0.000 2.476 159 N HA 0.268 5.010 4.740 0.004 0.000 0.287 159 N C 0.659 176.195 175.510 0.043 0.000 1.262 159 N CA -0.600 52.462 53.050 0.020 0.000 0.980 159 N CB 0.582 39.080 38.487 0.018 0.000 1.163 159 N HN 0.577 nan 8.380 nan 0.000 0.592 160 E N -1.256 118.969 120.200 0.043 0.000 2.204 160 E HA -0.142 4.210 4.350 0.004 0.000 0.195 160 E C -0.023 176.623 176.600 0.076 0.000 0.990 160 E CA 1.170 57.602 56.400 0.053 0.000 0.821 160 E CB -0.121 29.603 29.700 0.039 0.000 0.750 160 E HN 0.537 nan 8.360 nan 0.000 0.477 161 D N -0.188 120.259 120.400 0.077 0.000 2.336 161 D HA 0.049 4.692 4.640 0.004 0.000 0.229 161 D C 0.057 176.458 176.300 0.168 0.000 1.061 161 D CA 0.204 54.264 54.000 0.101 0.000 0.875 161 D CB 0.228 41.077 40.800 0.081 0.000 0.904 161 D HN -0.123 nan 8.370 nan 0.000 0.525 162 S N -0.074 115.723 115.700 0.162 0.000 3.358 162 S HA -0.237 4.235 4.470 0.004 0.000 0.309 162 S C 0.253 174.889 174.600 0.060 0.000 1.247 162 S CA 0.610 58.916 58.200 0.176 0.000 0.961 162 S CB -1.457 61.927 63.200 0.306 0.000 1.074 162 S HN 0.516 nan 8.310 nan 0.000 0.625 163 E N 0.192 120.419 120.200 0.045 0.000 2.373 163 E HA 0.499 4.852 4.350 0.004 0.000 0.267 163 E C -0.028 176.498 176.600 -0.124 0.000 1.032 163 E CA -0.121 56.243 56.400 -0.060 0.000 0.889 163 E CB 0.829 30.532 29.700 0.005 0.000 0.984 163 E HN 0.421 nan 8.360 nan 0.000 0.425 164 L N 2.802 123.907 121.223 -0.195 0.000 2.365 164 L HA 0.529 4.872 4.340 0.004 0.000 0.273 164 L C -0.981 175.809 176.870 -0.133 0.000 1.000 164 L CA -0.593 54.139 54.840 -0.180 0.000 0.819 164 L CB 1.087 42.990 42.059 -0.260 0.000 1.284 164 L HN 0.470 nan 8.230 nan 0.000 0.418 165 R N 5.226 125.662 120.500 -0.106 0.000 2.538 165 R HA 0.502 4.845 4.340 0.004 0.000 0.292 165 R C -1.194 175.043 176.300 -0.106 0.000 1.008 165 R CA -0.747 55.302 56.100 -0.085 0.000 0.896 165 R CB 2.169 32.436 30.300 -0.054 0.000 1.187 165 R HN 0.596 nan 8.270 nan 0.000 0.440 166 I N 4.490 124.988 120.570 -0.120 0.000 2.533 166 I HA -0.061 4.112 4.170 0.004 0.000 0.284 166 I C 1.435 177.436 176.117 -0.195 0.000 1.109 166 I CA 0.187 61.393 61.300 -0.157 0.000 1.412 166 I CB 0.745 38.653 38.000 -0.154 0.000 1.396 166 I HN 0.595 nan 8.210 nan 0.000 0.543 167 L N 4.918 126.028 121.223 -0.188 0.000 2.162 167 L HA -0.009 4.333 4.340 0.004 0.000 0.205 167 L C 0.303 176.977 176.870 -0.326 0.000 1.086 167 L CA 0.819 55.545 54.840 -0.190 0.000 0.778 167 L CB -0.204 41.790 42.059 -0.109 0.000 0.928 167 L HN 0.781 nan 8.230 nan 0.000 0.446 168 D N -3.310 116.857 120.400 -0.388 0.000 2.752 168 D HA 0.205 4.847 4.640 0.004 0.000 0.313 168 D C -0.461 175.385 176.300 -0.757 0.000 1.225 168 D CA -0.607 53.044 54.000 -0.582 0.000 0.976 168 D CB 0.382 41.038 40.800 -0.239 0.000 1.443 168 D HN -0.174 nan 8.370 nan 0.000 0.515 169 F N -0.689 119.088 119.950 -0.289 0.000 2.735 169 F HA 0.544 5.073 4.527 0.003 0.000 0.308 169 F C 1.664 177.016 175.800 -0.747 0.000 1.112 169 F CA -0.143 57.555 58.000 -0.502 0.000 1.235 169 F CB 1.031 39.881 39.000 -0.250 0.000 1.027 169 F HN 0.751 nan 8.300 nan 0.000 0.528 170 G N 0.689 109.078 108.800 -0.685 0.000 2.148 170 G HA2 -0.292 3.671 3.960 0.004 0.000 0.254 170 G HA3 -0.292 3.671 3.960 0.004 0.000 0.254 170 G C 1.070 175.861 174.900 -0.181 0.000 0.981 170 G CA 0.496 45.355 45.100 -0.401 0.000 0.670 170 G HN 0.408 nan 8.290 nan 0.000 0.528 171 L N -0.174 120.961 121.223 -0.147 0.000 2.291 171 L HA 0.045 4.387 4.340 0.004 0.000 0.214 171 L C 3.206 179.999 176.870 -0.129 0.000 1.120 171 L CA 1.243 56.009 54.840 -0.122 0.000 0.799 171 L CB -0.841 41.155 42.059 -0.105 0.000 0.925 171 L HN 0.468 nan 8.230 nan 0.000 0.446 172 A N 0.863 123.613 122.820 -0.116 0.000 1.984 172 A HA -0.282 4.041 4.320 0.004 0.000 0.224 172 A C 1.614 179.134 177.584 -0.107 0.000 1.256 172 A CA 2.814 54.788 52.037 -0.105 0.000 0.679 172 A CB -0.656 18.293 19.000 -0.084 0.000 0.829 172 A HN 0.530 nan 8.150 nan 0.000 0.483 184 A N 2.682 125.455 122.820 -0.078 0.000 2.547 184 A HA 0.618 4.940 4.320 0.004 0.000 0.233 184 A C 1.021 178.533 177.584 -0.120 0.000 1.067 184 A CA 0.937 52.921 52.037 -0.089 0.000 0.763 184 A CB 0.205 19.169 19.000 -0.059 0.000 1.007 184 A HN 2.225 nan 8.150 nan 0.000 0.506 185 T N -0.997 113.451 114.554 -0.177 0.000 2.882 185 T HA 0.496 4.848 4.350 0.004 0.000 0.287 185 T C 0.509 175.147 174.700 -0.102 0.000 1.014 185 T CA -0.385 61.525 62.100 -0.317 0.000 1.049 185 T CB 0.871 69.278 68.868 -0.768 0.000 1.001 185 T HN 0.682 nan 8.240 nan 0.000 0.525 186 R N 0.153 120.618 120.500 -0.059 0.000 2.427 186 R HA 0.314 4.657 4.340 0.004 0.000 0.262 186 R C 0.809 177.229 176.300 0.200 0.000 0.943 186 R CA -0.442 55.709 56.100 0.085 0.000 1.081 186 R CB -0.565 29.781 30.300 0.075 0.000 1.166 186 R HN 0.634 nan 8.270 nan 0.000 0.534 187 W N -0.042 121.212 121.300 -0.077 0.000 2.468 187 W HA -0.013 4.649 4.660 0.004 0.000 0.262 187 W C 0.190 176.433 176.519 -0.460 0.000 1.241 187 W CA 0.315 57.467 57.345 -0.322 0.000 1.232 187 W CB -0.474 28.641 29.460 -0.575 0.000 1.124 187 W HN 0.237 nan 8.180 nan 0.000 0.597 188 Y N -1.447 119.062 120.300 0.349 0.000 2.500 188 Y HA 0.305 4.859 4.550 0.006 0.000 0.246 188 Y C 1.192 177.280 175.900 0.313 0.000 1.146 188 Y CA -0.853 57.425 58.100 0.297 0.000 1.230 188 Y CB -0.249 38.314 38.460 0.173 0.000 1.214 188 Y HN -0.400 nan 8.280 nan 0.000 0.526 189 R N 1.800 122.483 120.500 0.306 0.000 2.389 189 R HA 0.516 4.858 4.340 0.004 0.000 0.295 189 R C 0.240 176.519 176.300 -0.034 0.000 1.075 189 R CA -0.256 55.918 56.100 0.124 0.000 1.005 189 R CB 0.742 31.049 30.300 0.011 0.000 0.987 189 R HN 0.220 nan 8.270 nan 0.000 0.452 190 A N 5.721 128.419 122.820 -0.203 0.000 2.498 190 A HA 0.143 4.465 4.320 0.004 0.000 0.239 190 A C -1.521 175.595 177.584 -0.780 0.000 1.068 190 A CA -1.134 50.458 52.037 -0.742 0.000 0.766 190 A CB 0.084 18.804 19.000 -0.466 0.000 1.003 190 A HN 0.540 nan 8.150 nan 0.000 0.497 191 P HA -0.195 nan 4.420 nan 0.000 0.218 191 P C 1.220 178.040 177.300 -0.799 0.000 1.148 191 P CA 1.576 64.210 63.100 -0.777 0.000 0.822 191 P CB 0.050 31.293 31.700 -0.762 0.000 0.784 192 E N 0.341 119.913 120.200 -1.046 0.000 2.204 192 E HA -0.129 4.223 4.350 0.004 0.000 0.194 192 E C 1.864 177.890 176.600 -0.956 0.000 0.989 192 E CA 1.086 56.535 56.400 -1.584 0.000 0.824 192 E CB -1.047 27.670 29.700 -1.638 0.000 0.756 192 E HN 0.314 nan 8.360 nan 0.000 0.477 193 I N 0.463 120.637 120.570 -0.659 0.000 2.480 193 I HA -0.138 4.035 4.170 0.004 0.000 0.251 193 I C 2.809 178.734 176.117 -0.320 0.000 1.124 193 I CA 0.706 61.714 61.300 -0.487 0.000 1.444 193 I CB -0.384 37.325 38.000 -0.485 0.000 1.098 193 I HN -0.020 nan 8.210 nan 0.000 0.428 194 M N 0.689 120.097 119.600 -0.319 0.000 2.117 194 M HA -0.167 4.315 4.480 0.004 0.000 0.262 194 M C 2.103 178.367 176.300 -0.061 0.000 1.065 194 M CA 1.847 57.048 55.300 -0.164 0.000 1.114 194 M CB -0.390 32.035 32.600 -0.292 0.000 1.361 194 M HN 0.242 nan 8.290 nan 0.000 0.408 195 L N 0.000 121.087 121.223 -0.227 0.000 2.610 195 L HA -0.006 4.336 4.340 0.004 0.000 0.232 195 L C 0.386 177.044 176.870 -0.355 0.000 1.149 195 L CA -0.116 54.607 54.840 -0.194 0.000 0.872 195 L CB -0.733 41.354 42.059 0.046 0.000 0.992 195 L HN 0.449 nan 8.230 nan 0.000 0.447 196 N N -0.480 118.097 118.700 -0.205 0.000 2.754 196 N HA -0.190 4.553 4.740 0.004 0.000 0.248 196 N C -0.993 174.593 175.510 0.126 0.000 1.093 196 N CA 0.279 53.287 53.050 -0.071 0.000 0.699 196 N CB -0.789 37.654 38.487 -0.073 0.000 1.016 196 N HN 0.222 nan 8.380 nan 0.000 0.552 197 W N 0.598 121.865 121.300 -0.054 0.000 2.419 197 W HA 0.341 5.000 4.660 -0.001 0.000 0.312 197 W C 0.674 177.295 176.519 0.171 0.000 1.323 197 W CA -0.770 56.623 57.345 0.080 0.000 1.293 197 W CB -0.257 29.268 29.460 0.109 0.000 1.324 197 W HN 0.081 nan 8.180 nan 0.000 0.512 198 M N 4.699 124.493 119.600 0.324 0.000 2.923 198 M HA 0.181 4.663 4.480 0.004 0.000 0.311 198 M C 0.971 177.331 176.300 0.100 0.000 1.376 198 M CA 0.163 55.589 55.300 0.210 0.000 1.468 198 M CB -1.414 31.264 32.600 0.130 0.000 1.151 198 M HN 0.831 nan 8.290 nan 0.000 0.517 199 H N 1.689 120.808 119.070 0.082 0.000 3.452 199 H HA 0.126 4.684 4.556 0.004 0.000 0.249 199 H C -0.148 175.186 175.328 0.011 0.000 1.086 199 H CA -0.317 55.738 56.048 0.012 0.000 1.130 199 H CB -0.968 28.853 29.762 0.098 0.000 1.728 199 H HN 0.576 nan 8.280 nan 0.000 0.830 200 Y N 2.213 122.587 120.300 0.125 0.000 2.321 200 Y HA 0.440 4.992 4.550 0.003 0.000 0.353 200 Y C 0.332 176.246 175.900 0.023 0.000 1.276 200 Y CA 0.177 58.314 58.100 0.061 0.000 1.545 200 Y CB 0.355 38.794 38.460 -0.035 0.000 1.377 200 Y HN 0.711 nan 8.280 nan 0.000 0.650 201 N N -1.803 117.007 118.700 0.184 0.000 3.479 201 N HA 0.207 4.949 4.740 0.004 0.000 0.336 201 N C 0.225 175.797 175.510 0.104 0.000 1.623 201 N CA -0.681 52.406 53.050 0.062 0.000 0.759 201 N CB 0.313 38.794 38.487 -0.011 0.000 2.016 201 N HN 0.650 nan 8.380 nan 0.000 0.637 202 Q N -0.752 119.007 119.800 -0.069 0.000 2.217 202 Q HA -0.192 4.151 4.340 0.004 0.000 0.209 202 Q C 1.187 177.106 176.000 -0.136 0.000 0.988 202 Q CA 2.678 58.306 55.803 -0.290 0.000 0.878 202 Q CB -0.738 27.593 28.738 -0.679 0.000 0.909 202 Q HN 0.858 nan 8.270 nan 0.000 0.424 203 T N -1.483 113.063 114.554 -0.014 0.000 2.946 203 T HA -0.127 4.226 4.350 0.004 0.000 0.271 203 T C 1.918 176.689 174.700 0.118 0.000 1.104 203 T CA 1.094 63.238 62.100 0.074 0.000 1.114 203 T CB -0.813 68.105 68.868 0.084 0.000 0.867 203 T HN 0.312 nan 8.240 nan 0.000 0.513 204 V N 0.555 120.524 119.914 0.092 0.000 2.453 204 V HA -0.195 3.927 4.120 0.004 0.000 0.252 204 V C 2.031 178.219 176.094 0.157 0.000 1.068 204 V CA 2.128 64.467 62.300 0.064 0.000 1.070 204 V CB -0.828 30.959 31.823 -0.060 0.000 0.664 204 V HN 0.266 nan 8.190 nan 0.000 0.461 205 D N 0.353 120.866 120.400 0.188 0.000 2.224 205 D HA 0.004 4.646 4.640 0.004 0.000 0.205 205 D C 2.193 178.606 176.300 0.189 0.000 0.965 205 D CA 1.137 55.264 54.000 0.212 0.000 0.852 205 D CB -0.065 40.932 40.800 0.328 0.000 0.947 205 D HN 0.430 nan 8.370 nan 0.000 0.494 206 I N 0.501 121.199 120.570 0.214 0.000 2.226 206 I HA -0.216 3.956 4.170 0.004 0.000 0.245 206 I C 2.402 178.619 176.117 0.167 0.000 1.100 206 I CA 0.729 62.131 61.300 0.170 0.000 1.374 206 I CB -1.151 36.951 38.000 0.170 0.000 1.057 206 I HN 0.275 nan 8.210 nan 0.000 0.413 207 W N 2.247 123.581 121.300 0.058 0.000 2.318 207 W HA -0.274 4.388 4.660 0.003 0.000 0.313 207 W C 2.534 179.109 176.519 0.094 0.000 1.221 207 W CA 2.133 59.516 57.345 0.063 0.000 1.266 207 W CB -0.338 29.137 29.460 0.024 0.000 1.150 207 W HN 0.110 nan 8.180 nan 0.000 0.496 208 S N 0.742 116.602 115.700 0.266 0.000 2.368 208 S HA -0.186 4.286 4.470 0.004 0.000 0.225 208 S C 1.853 176.486 174.600 0.055 0.000 1.030 208 S CA 1.686 60.001 58.200 0.192 0.000 0.999 208 S CB -0.810 62.496 63.200 0.177 0.000 0.844 208 S HN 0.146 nan 8.310 nan 0.000 0.459 209 V N 1.928 121.852 119.914 0.018 0.000 2.332 209 V HA -0.206 3.917 4.120 0.004 0.000 0.248 209 V C 2.653 178.713 176.094 -0.056 0.000 1.055 209 V CA 1.996 64.281 62.300 -0.024 0.000 1.038 209 V CB -1.657 30.158 31.823 -0.014 0.000 0.651 209 V HN 0.587 nan 8.190 nan 0.000 0.450 210 G N -0.921 107.814 108.800 -0.109 0.000 2.491 210 G HA2 -0.312 3.650 3.960 0.004 0.000 0.218 210 G HA3 -0.312 3.650 3.960 0.004 0.000 0.218 210 G C 1.759 176.534 174.900 -0.207 0.000 1.180 210 G CA 1.474 46.452 45.100 -0.203 0.000 0.774 210 G HN 0.542 nan 8.290 nan 0.000 0.562 211 C N 0.318 119.494 119.300 -0.207 0.000 2.413 211 C HA -0.014 4.448 4.460 0.004 0.000 0.276 211 C C 2.855 177.905 174.990 0.099 0.000 1.236 211 C CA 0.632 59.614 59.018 -0.060 0.000 1.735 211 C CB -1.099 26.708 27.740 0.112 0.000 2.031 211 C HN 0.478 nan 8.230 nan 0.000 0.474 212 I N 0.427 121.063 120.570 0.110 0.000 2.142 212 I HA -0.306 3.867 4.170 0.004 0.000 0.240 212 I C 2.690 178.816 176.117 0.015 0.000 1.078 212 I CA 1.972 63.306 61.300 0.056 0.000 1.343 212 I CB -0.478 37.494 38.000 -0.047 0.000 1.046 212 I HN 0.397 nan 8.210 nan 0.000 0.405 213 M N 0.777 120.360 119.600 -0.029 0.000 2.108 213 M HA -0.229 4.253 4.480 0.004 0.000 0.261 213 M C 2.408 178.648 176.300 -0.100 0.000 1.066 213 M CA 2.271 57.541 55.300 -0.050 0.000 1.107 213 M CB -0.167 32.383 32.600 -0.082 0.000 1.356 213 M HN 0.248 nan 8.290 nan 0.000 0.406 214 A N -0.071 122.663 122.820 -0.143 0.000 1.940 214 A HA -0.259 4.063 4.320 0.004 0.000 0.219 214 A C 1.963 179.577 177.584 0.050 0.000 1.176 214 A CA 2.181 54.155 52.037 -0.105 0.000 0.631 214 A CB -0.936 18.067 19.000 0.005 0.000 0.814 214 A HN 0.749 nan 8.150 nan 0.000 0.446 215 E N -0.363 119.867 120.200 0.050 0.000 2.152 215 E HA -0.068 4.284 4.350 0.004 0.000 0.192 215 E C 1.887 178.531 176.600 0.073 0.000 0.983 215 E CA 0.581 57.030 56.400 0.081 0.000 0.818 215 E CB -0.155 29.636 29.700 0.151 0.000 0.758 215 E HN 0.651 nan 8.360 nan 0.000 0.467 216 L N 0.419 121.677 121.223 0.059 0.000 2.056 216 L HA -0.187 4.156 4.340 0.004 0.000 0.207 216 L C 2.437 179.349 176.870 0.070 0.000 1.078 216 L CA 0.827 55.708 54.840 0.068 0.000 0.749 216 L CB -0.342 41.763 42.059 0.076 0.000 0.901 216 L HN 0.246 nan 8.230 nan 0.000 0.433 217 L N -0.361 120.892 121.223 0.050 0.000 2.056 217 L HA -0.208 4.134 4.340 0.004 0.000 0.207 217 L C 2.597 179.516 176.870 0.082 0.000 1.078 217 L CA 1.439 56.311 54.840 0.054 0.000 0.749 217 L CB -0.424 41.625 42.059 -0.017 0.000 0.901 217 L HN 0.438 nan 8.230 nan 0.000 0.433 218 Q N -0.298 119.561 119.800 0.098 0.000 2.319 218 Q HA 0.141 4.483 4.340 0.004 0.000 0.209 218 Q C 1.261 177.285 176.000 0.041 0.000 0.884 218 Q CA 0.618 56.468 55.803 0.078 0.000 0.938 218 Q CB 0.595 29.381 28.738 0.080 0.000 1.098 218 Q HN 0.323 nan 8.270 nan 0.000 0.517 219 G N 2.146 110.975 108.800 0.047 0.000 2.187 219 G HA2 -0.350 3.612 3.960 0.004 0.000 0.261 219 G HA3 -0.350 3.612 3.960 0.004 0.000 0.261 219 G C -0.206 174.716 174.900 0.037 0.000 1.000 219 G CA 1.052 46.176 45.100 0.041 0.000 0.718 219 G HN 0.632 nan 8.290 nan 0.000 0.519 220 K N -1.987 118.431 120.400 0.030 0.000 2.575 220 K HA 0.781 5.104 4.320 0.004 0.000 0.279 220 K C -0.133 176.459 176.600 -0.014 0.000 0.969 220 K CA -0.547 55.746 56.287 0.010 0.000 0.868 220 K CB 0.930 33.410 32.500 -0.033 0.000 1.457 220 K HN 1.155 nan 8.250 nan 0.000 0.426 221 A N 1.638 124.434 122.820 -0.041 0.000 2.462 221 A HA 0.200 4.522 4.320 0.004 0.000 0.243 221 A C 0.774 178.191 177.584 -0.278 0.000 1.076 221 A CA -0.545 51.425 52.037 -0.112 0.000 0.773 221 A CB 0.234 19.128 19.000 -0.176 0.000 1.010 221 A HN 0.747 nan 8.150 nan 0.000 0.493 222 L N 1.555 122.575 121.223 -0.339 0.000 2.068 222 L HA 0.234 4.576 4.340 0.004 0.000 0.204 222 L C 0.127 176.568 176.870 -0.716 0.000 1.076 222 L CA 1.751 56.238 54.840 -0.588 0.000 0.753 222 L CB -0.321 41.269 42.059 -0.782 0.000 0.910 222 L HN 0.579 nan 8.230 nan 0.000 0.439 223 F N 1.617 121.390 119.950 -0.295 0.000 2.449 223 F HA 0.415 4.946 4.527 0.006 0.000 0.344 223 F C -2.131 173.290 175.800 -0.631 0.000 1.180 223 F CA -2.544 55.266 58.000 -0.317 0.000 1.209 223 F CB 0.237 39.152 39.000 -0.140 0.000 1.440 223 F HN 0.022 nan 8.300 nan 0.000 0.526 224 P HA 0.156 nan 4.420 nan 0.000 0.231 224 P C 0.573 177.395 177.300 -0.797 0.000 1.811 224 P CA 0.165 62.227 63.100 -1.729 0.000 1.051 224 P CB 0.488 31.243 31.700 -1.575 0.000 1.951 225 G N 1.687 110.268 108.800 -0.365 0.000 2.432 225 G HA2 0.156 4.118 3.960 0.004 0.000 0.239 225 G HA3 0.156 4.118 3.960 0.004 0.000 0.239 225 G C 1.027 176.061 174.900 0.223 0.000 1.291 225 G CA -0.258 44.849 45.100 0.012 0.000 0.863 225 G HN 0.388 nan 8.290 nan 0.000 0.560 226 S N -0.320 115.465 115.700 0.142 0.000 2.535 226 S HA 0.227 4.700 4.470 0.004 0.000 0.214 226 S C 0.337 175.024 174.600 0.146 0.000 0.980 226 S CA 0.456 58.758 58.200 0.170 0.000 0.907 226 S CB -0.077 63.187 63.200 0.106 0.000 0.790 226 S HN 0.853 nan 8.310 nan 0.000 0.510 227 D N -2.266 118.215 120.400 0.135 0.000 2.738 227 D HA 0.215 4.857 4.640 0.004 0.000 0.308 227 D C 0.182 176.568 176.300 0.144 0.000 1.311 227 D CA -0.933 53.147 54.000 0.134 0.000 0.799 227 D CB -0.252 40.615 40.800 0.111 0.000 1.332 227 D HN -0.150 nan 8.370 nan 0.000 0.441 228 Y N 0.433 120.754 120.300 0.034 0.000 2.097 228 Y HA -0.136 4.415 4.550 0.001 0.000 0.282 228 Y C 1.666 177.572 175.900 0.010 0.000 1.152 228 Y CA 1.695 59.806 58.100 0.018 0.000 1.136 228 Y CB -0.063 38.400 38.460 0.006 0.000 0.975 228 Y HN 0.407 nan 8.280 nan 0.000 0.498 229 I N 0.385 121.064 120.570 0.181 0.000 2.252 229 I HA -0.256 3.916 4.170 0.004 0.000 0.245 229 I C 2.135 178.241 176.117 -0.019 0.000 1.102 229 I CA 1.844 63.191 61.300 0.078 0.000 1.385 229 I CB -1.493 36.584 38.000 0.129 0.000 1.064 229 I HN 0.316 nan 8.210 nan 0.000 0.414 230 D N 0.559 120.965 120.400 0.009 0.000 2.133 230 D HA -0.281 4.361 4.640 0.004 0.000 0.195 230 D C 2.170 178.440 176.300 -0.049 0.000 0.997 230 D CA 1.488 55.483 54.000 -0.009 0.000 0.840 230 D CB 0.097 40.908 40.800 0.020 0.000 0.947 230 D HN 0.177 nan 8.370 nan 0.000 0.452 231 Q N -0.130 119.627 119.800 -0.071 0.000 2.061 231 Q HA -0.080 4.262 4.340 0.004 0.000 0.204 231 Q C 2.176 178.053 176.000 -0.204 0.000 0.984 231 Q CA 1.429 57.165 55.803 -0.111 0.000 0.846 231 Q CB -0.360 28.312 28.738 -0.111 0.000 0.902 231 Q HN 0.426 nan 8.270 nan 0.000 0.421 232 L N 0.127 121.191 121.223 -0.265 0.000 2.156 232 L HA -0.113 4.229 4.340 0.004 0.000 0.208 232 L C 2.552 179.319 176.870 -0.172 0.000 1.095 232 L CA 1.041 55.721 54.840 -0.268 0.000 0.770 232 L CB -0.561 41.322 42.059 -0.294 0.000 0.914 232 L HN 0.223 nan 8.230 nan 0.000 0.439 233 K N 1.088 121.420 120.400 -0.113 0.000 2.026 233 K HA -0.180 4.142 4.320 0.004 0.000 0.208 233 K C 2.203 178.768 176.600 -0.058 0.000 1.048 233 K CA 1.505 57.754 56.287 -0.063 0.000 0.929 233 K CB -0.033 32.448 32.500 -0.033 0.000 0.713 233 K HN 0.238 nan 8.250 nan 0.000 0.439 234 R N 0.279 120.743 120.500 -0.060 0.000 2.081 234 R HA -0.051 4.291 4.340 0.004 0.000 0.235 234 R C 2.534 178.816 176.300 -0.030 0.000 1.131 234 R CA 1.573 57.679 56.100 0.011 0.000 0.960 234 R CB -0.326 30.012 30.300 0.063 0.000 0.856 234 R HN 0.248 nan 8.270 nan 0.000 0.436 235 I N 0.270 120.636 120.570 -0.340 0.000 2.142 235 I HA -0.324 3.849 4.170 0.004 0.000 0.240 235 I C 2.462 178.469 176.117 -0.183 0.000 1.078 235 I CA 1.307 62.233 61.300 -0.622 0.000 1.343 235 I CB -0.168 37.479 38.000 -0.589 0.000 1.046 235 I HN 0.162 nan 8.210 nan 0.000 0.405 236 M N 0.569 120.097 119.600 -0.120 0.000 2.144 236 M HA -0.260 4.222 4.480 0.004 0.000 0.260 236 M C 1.961 178.268 176.300 0.012 0.000 1.067 236 M CA 1.907 57.183 55.300 -0.040 0.000 1.095 236 M CB -0.320 32.255 32.600 -0.042 0.000 1.365 236 M HN 0.120 nan 8.290 nan 0.000 0.406 237 E N -1.491 118.722 120.200 0.022 0.000 2.409 237 E HA -0.109 4.244 4.350 0.004 0.000 0.198 237 E C 1.636 178.284 176.600 0.079 0.000 1.024 237 E CA 0.814 57.240 56.400 0.044 0.000 0.861 237 E CB 0.155 29.875 29.700 0.034 0.000 0.788 237 E HN 0.386 nan 8.360 nan 0.000 0.521 238 V N -0.106 119.895 119.914 0.145 0.000 2.806 238 V HA -0.074 4.048 4.120 0.004 0.000 0.239 238 V C 1.864 178.055 176.094 0.161 0.000 1.113 238 V CA 0.934 63.343 62.300 0.182 0.000 1.137 238 V CB 0.912 32.949 31.823 0.356 0.000 0.865 238 V HN 0.228 nan 8.190 nan 0.000 0.482 239 V N -1.349 118.668 119.914 0.170 0.000 3.621 239 V HA 0.730 4.852 4.120 0.004 0.000 0.285 239 V C 0.812 176.967 176.094 0.102 0.000 1.346 239 V CA 0.221 62.621 62.300 0.167 0.000 1.104 239 V CB -0.715 31.268 31.823 0.266 0.000 0.913 239 V HN 0.808 nan 8.190 nan 0.000 0.432 240 G N 1.211 110.053 108.800 0.071 0.000 2.781 240 G HA2 -0.074 3.888 3.960 0.004 0.000 0.683 240 G HA3 -0.074 3.888 3.960 0.004 0.000 0.683 240 G C -0.175 174.743 174.900 0.030 0.000 1.390 240 G CA -0.224 44.904 45.100 0.046 0.000 0.850 240 G HN 1.371 nan 8.290 nan 0.000 0.557 241 T N -0.329 114.239 114.554 0.023 0.000 2.868 241 T HA 0.593 4.946 4.350 0.004 0.000 0.292 241 T C -2.161 172.554 174.700 0.026 0.000 1.028 241 T CA -0.738 61.372 62.100 0.018 0.000 1.059 241 T CB 1.232 70.108 68.868 0.013 0.000 0.991 241 T HN 0.543 nan 8.240 nan 0.000 0.531 242 P HA 0.172 nan 4.420 nan 0.000 0.265 242 P C 0.191 177.507 177.300 0.026 0.000 1.193 242 P CA -0.269 62.856 63.100 0.043 0.000 0.765 242 P CB 0.316 32.047 31.700 0.053 0.000 0.823 243 S N 3.980 119.699 115.700 0.032 0.000 2.589 243 S HA 0.170 4.642 4.470 0.004 0.000 0.265 243 S C -1.494 173.107 174.600 0.002 0.000 1.342 243 S CA -0.768 57.444 58.200 0.019 0.000 1.005 243 S CB -0.214 63.003 63.200 0.029 0.000 0.909 243 S HN 0.244 nan 8.310 nan 0.000 0.555 244 P HA -0.197 nan 4.420 nan 0.000 0.218 244 P C 1.471 178.751 177.300 -0.033 0.000 1.154 244 P CA 1.724 64.808 63.100 -0.026 0.000 0.872 244 P CB -0.001 31.686 31.700 -0.022 0.000 0.790 245 E N -0.316 119.875 120.200 -0.016 0.000 2.072 245 E HA -0.152 4.201 4.350 0.004 0.000 0.191 245 E C 1.812 178.395 176.600 -0.029 0.000 0.985 245 E CA 1.486 57.875 56.400 -0.018 0.000 0.801 245 E CB -0.339 29.366 29.700 0.007 0.000 0.750 245 E HN 0.135 nan 8.360 nan 0.000 0.452 246 V N -0.030 119.888 119.914 0.006 0.000 2.719 246 V HA -0.096 4.026 4.120 0.004 0.000 0.252 246 V C 2.135 178.191 176.094 -0.063 0.000 1.065 246 V CA 1.027 63.342 62.300 0.025 0.000 1.086 246 V CB -0.126 31.800 31.823 0.173 0.000 0.700 246 V HN 0.250 nan 8.190 nan 0.000 0.467 247 L N 1.178 122.366 121.223 -0.057 0.000 2.093 247 L HA 0.176 4.519 4.340 0.004 0.000 0.208 247 L C 2.667 179.436 176.870 -0.168 0.000 1.085 247 L CA 2.230 57.014 54.840 -0.095 0.000 0.755 247 L CB -0.818 41.197 42.059 -0.074 0.000 0.904 247 L HN 0.369 nan 8.230 nan 0.000 0.435 248 A N -0.958 121.770 122.820 -0.154 0.000 1.969 248 A HA -0.191 4.131 4.320 0.004 0.000 0.218 248 A C 2.302 179.740 177.584 -0.243 0.000 1.169 248 A CA 1.583 53.519 52.037 -0.168 0.000 0.635 248 A CB -0.393 18.537 19.000 -0.117 0.000 0.810 248 A HN 0.428 nan 8.150 nan 0.000 0.445 249 K N -0.427 119.782 120.400 -0.319 0.000 2.057 249 K HA -0.026 4.296 4.320 0.004 0.000 0.206 249 K C 1.751 177.827 176.600 -0.873 0.000 1.050 249 K CA 1.371 57.332 56.287 -0.544 0.000 0.935 249 K CB -0.328 31.797 32.500 -0.626 0.000 0.715 249 K HN 0.514 nan 8.250 nan 0.000 0.439 250 I N 0.331 120.432 120.570 -0.782 0.000 2.142 250 I HA -0.309 3.863 4.170 0.004 0.000 0.240 250 I C 2.539 178.362 176.117 -0.490 0.000 1.078 250 I CA 1.168 62.085 61.300 -0.638 0.000 1.343 250 I CB -0.242 37.623 38.000 -0.225 0.000 1.046 250 I HN 0.109 nan 8.210 nan 0.000 0.405 251 S N -0.084 115.406 115.700 -0.350 0.000 2.423 251 S HA -0.152 4.320 4.470 0.004 0.000 0.231 251 S C 2.186 176.671 174.600 -0.192 0.000 1.014 251 S CA 1.466 59.516 58.200 -0.251 0.000 0.965 251 S CB -0.297 62.787 63.200 -0.194 0.000 0.785 251 S HN 0.599 nan 8.310 nan 0.000 0.495 252 S N 0.578 116.150 115.700 -0.212 0.000 2.428 252 S HA -0.023 4.449 4.470 0.004 0.000 0.230 252 S C 1.512 176.048 174.600 -0.108 0.000 1.014 252 S CA 0.620 58.732 58.200 -0.146 0.000 0.957 252 S CB -0.238 62.872 63.200 -0.149 0.000 0.784 252 S HN 0.536 nan 8.310 nan 0.000 0.499 253 E N 1.863 121.983 120.200 -0.134 0.000 2.066 253 E HA 0.128 4.480 4.350 0.004 0.000 0.207 253 E C 1.061 177.712 176.600 0.085 0.000 0.937 253 E CA 0.519 56.921 56.400 0.003 0.000 0.906 253 E CB -0.814 28.921 29.700 0.059 0.000 0.986 253 E HN 0.842 nan 8.360 nan 0.000 0.490 254 H N -0.768 118.293 119.070 -0.014 0.000 2.645 254 H HA 0.649 5.207 4.556 0.004 0.000 0.308 254 H C -0.421 174.932 175.328 0.043 0.000 1.495 254 H CA -0.415 55.660 56.048 0.044 0.000 1.518 254 H CB 1.073 30.902 29.762 0.111 0.000 1.752 254 H HN 0.160 nan 8.280 nan 0.000 0.797 255 A N -0.737 122.071 122.820 -0.020 0.000 2.637 255 A HA 0.386 4.709 4.320 0.004 0.000 0.293 255 A C 1.614 179.212 177.584 0.023 0.000 1.216 255 A CA 0.054 52.077 52.037 -0.023 0.000 0.956 255 A CB -0.768 18.243 19.000 0.018 0.000 1.174 255 A HN 0.842 nan 8.150 nan 0.000 0.525 256 R N -0.164 120.301 120.500 -0.058 0.000 2.480 256 R HA 0.254 4.596 4.340 0.004 0.000 0.277 256 R C 1.193 177.524 176.300 0.052 0.000 1.008 256 R CA 0.871 57.034 56.100 0.105 0.000 1.090 256 R CB -1.722 28.777 30.300 0.331 0.000 1.234 256 R HN 0.442 nan 8.270 nan 0.000 0.549 257 T N -0.575 113.962 114.554 -0.029 0.000 2.867 257 T HA -0.144 4.209 4.350 0.004 0.000 0.268 257 T C 1.430 176.112 174.700 -0.029 0.000 1.057 257 T CA 1.405 63.461 62.100 -0.073 0.000 1.136 257 T CB -0.364 68.393 68.868 -0.186 0.000 0.874 257 T HN 0.594 nan 8.240 nan 0.000 0.466 258 Y N 0.974 121.247 120.300 -0.045 0.000 2.200 258 Y HA 0.103 4.654 4.550 0.003 0.000 0.290 258 Y C 2.303 178.201 175.900 -0.004 0.000 1.137 258 Y CA 0.074 58.160 58.100 -0.023 0.000 1.163 258 Y CB -0.528 37.920 38.460 -0.021 0.000 0.988 258 Y HN 0.179 nan 8.280 nan 0.000 0.518 259 I N -0.291 120.382 120.570 0.172 0.000 2.252 259 I HA -0.332 3.841 4.170 0.004 0.000 0.245 259 I C 2.390 178.553 176.117 0.076 0.000 1.102 259 I CA 1.502 62.869 61.300 0.111 0.000 1.385 259 I CB -0.096 37.970 38.000 0.110 0.000 1.064 259 I HN 0.214 nan 8.210 nan 0.000 0.414 260 Q N 1.545 121.387 119.800 0.070 0.000 2.061 260 Q HA -0.191 4.152 4.340 0.004 0.000 0.204 260 Q C 1.336 177.348 176.000 0.019 0.000 0.984 260 Q CA 1.948 57.779 55.803 0.046 0.000 0.846 260 Q CB -0.335 28.433 28.738 0.050 0.000 0.902 260 Q HN 0.641 nan 8.270 nan 0.000 0.421 261 S N -0.518 115.179 115.700 -0.005 0.000 4.120 261 S HA 0.257 4.729 4.470 0.004 0.000 0.215 261 S C 0.435 175.029 174.600 -0.009 0.000 1.347 261 S CA -0.276 57.910 58.200 -0.024 0.000 0.889 261 S CB -0.302 62.856 63.200 -0.070 0.000 1.585 261 S HN 0.373 nan 8.310 nan 0.000 0.447 262 L N 0.460 121.685 121.223 0.003 0.000 2.769 262 L HA 0.417 4.759 4.340 0.004 0.000 0.175 262 L C -1.979 174.895 176.870 0.006 0.000 1.099 262 L CA -0.745 54.099 54.840 0.008 0.000 0.876 262 L CB -0.772 41.298 42.059 0.018 0.000 1.498 262 L HN 0.334 nan 8.230 nan 0.000 0.499 263 P HA 0.448 nan 4.420 nan 0.000 0.280 263 P C -2.704 174.600 177.300 0.006 0.000 1.477 263 P CA -1.308 61.796 63.100 0.007 0.000 1.057 263 P CB 0.820 32.525 31.700 0.009 0.000 1.181 264 P HA 0.477 nan 4.420 nan 0.000 0.279 264 P C -0.501 176.804 177.300 0.008 0.000 1.239 264 P CA -0.309 62.794 63.100 0.005 0.000 0.789 264 P CB 0.657 32.359 31.700 0.003 0.000 0.933 265 M N 1.363 120.970 119.600 0.011 0.000 2.378 265 M HA 0.636 5.118 4.480 0.004 0.000 0.289 265 M C -3.041 173.271 176.300 0.020 0.000 1.136 265 M CA -2.225 53.083 55.300 0.014 0.000 0.917 265 M CB 2.848 35.456 32.600 0.013 0.000 1.669 265 M HN 0.014 nan 8.290 nan 0.000 0.461 266 P HA 0.124 nan 4.420 nan 0.000 0.274 266 P C -1.172 176.149 177.300 0.035 0.000 1.246 266 P CA -0.187 62.929 63.100 0.027 0.000 0.795 266 P CB 0.418 32.131 31.700 0.023 0.000 1.006 267 Q N 0.872 120.699 119.800 0.045 0.000 2.432 267 Q HA 0.145 4.487 4.340 0.004 0.000 0.264 267 Q C -0.175 175.855 176.000 0.050 0.000 1.035 267 Q CA -0.243 55.595 55.803 0.059 0.000 0.908 267 Q CB 0.261 29.042 28.738 0.073 0.000 1.280 267 Q HN 0.245 nan 8.270 nan 0.000 0.455 268 K N 1.650 122.083 120.400 0.055 0.000 2.154 268 K HA 0.090 4.412 4.320 0.004 0.000 0.264 268 K C -0.507 176.118 176.600 0.041 0.000 1.008 268 K CA -0.535 55.774 56.287 0.037 0.000 0.937 268 K CB 0.591 33.106 32.500 0.025 0.000 1.002 268 K HN 0.677 nan 8.250 nan 0.000 0.469 269 D N 2.632 123.048 120.400 0.028 0.000 2.363 269 D HA -0.017 4.625 4.640 0.004 0.000 0.263 269 D C 1.058 177.379 176.300 0.036 0.000 1.258 269 D CA 0.162 54.181 54.000 0.031 0.000 0.907 269 D CB 0.368 41.180 40.800 0.020 0.000 1.107 269 D HN 0.368 nan 8.370 nan 0.000 0.495 270 L N 2.773 124.035 121.223 0.066 0.000 2.349 270 L HA -0.175 4.168 4.340 0.004 0.000 0.220 270 L C 2.265 179.218 176.870 0.138 0.000 1.130 270 L CA 0.550 55.464 54.840 0.123 0.000 0.791 270 L CB -0.191 41.977 42.059 0.182 0.000 0.918 270 L HN 0.349 nan 8.230 nan 0.000 0.444 271 S N -0.469 115.279 115.700 0.079 0.000 2.400 271 S HA -0.174 4.298 4.470 0.004 0.000 0.232 271 S C 2.165 176.783 174.600 0.030 0.000 1.025 271 S CA 1.573 59.810 58.200 0.062 0.000 0.993 271 S CB -0.140 63.081 63.200 0.035 0.000 0.808 271 S HN 0.674 nan 8.310 nan 0.000 0.478 272 S N 1.224 116.921 115.700 -0.005 0.000 2.414 272 S HA 0.052 4.525 4.470 0.004 0.000 0.227 272 S C 1.719 176.254 174.600 -0.110 0.000 1.022 272 S CA 0.496 58.671 58.200 -0.042 0.000 0.958 272 S CB -0.536 62.640 63.200 -0.039 0.000 0.797 272 S HN 0.382 nan 8.310 nan 0.000 0.493 273 I N 0.546 121.007 120.570 -0.182 0.000 2.202 273 I HA 0.018 4.190 4.170 0.004 0.000 0.242 273 I C 0.529 176.294 176.117 -0.586 0.000 1.091 273 I CA 1.073 62.102 61.300 -0.452 0.000 1.368 273 I CB -0.391 37.219 38.000 -0.651 0.000 1.058 273 I HN 0.194 nan 8.210 nan 0.000 0.410 274 F N 1.509 121.414 119.950 -0.074 0.000 2.732 274 F HA 0.370 4.900 4.527 0.004 0.000 0.312 274 F C 0.795 176.563 175.800 -0.054 0.000 1.240 274 F CA -0.661 57.294 58.000 -0.074 0.000 1.211 274 F CB -0.378 38.565 39.000 -0.094 0.000 1.331 274 F HN -0.179 nan 8.300 nan 0.000 0.537 275 R N 0.423 120.949 120.500 0.043 0.000 2.489 275 R HA 0.359 4.701 4.340 0.004 0.000 0.287 275 R C 1.333 177.658 176.300 0.042 0.000 1.053 275 R CA 1.238 57.355 56.100 0.030 0.000 1.036 275 R CB 0.265 30.561 30.300 -0.006 0.000 0.966 275 R HN 0.770 nan 8.270 nan 0.000 0.432 276 G N 1.881 110.704 108.800 0.037 0.000 2.199 276 G HA2 -0.313 3.649 3.960 0.004 0.000 0.254 276 G HA3 -0.313 3.649 3.960 0.004 0.000 0.254 276 G C 0.146 175.069 174.900 0.039 0.000 0.982 276 G CA 0.045 45.164 45.100 0.033 0.000 0.632 276 G HN 0.892 nan 8.290 nan 0.000 0.529 277 A N 0.021 122.871 122.820 0.050 0.000 2.366 277 A HA 0.546 4.869 4.320 0.004 0.000 0.249 277 A C 0.793 178.385 177.584 0.013 0.000 1.084 277 A CA 0.452 52.507 52.037 0.031 0.000 0.794 277 A CB 0.174 19.180 19.000 0.011 0.000 1.034 277 A HN 0.865 nan 8.150 nan 0.000 0.491 278 N N 1.094 119.806 118.700 0.020 0.000 2.301 278 N HA 0.001 4.743 4.740 0.004 0.000 0.267 278 N C -1.802 173.696 175.510 -0.020 0.000 1.304 278 N CA -1.185 51.887 53.050 0.036 0.000 0.851 278 N CB 0.711 39.277 38.487 0.132 0.000 1.070 278 N HN 0.184 nan 8.380 nan 0.000 0.483 279 P HA -0.083 nan 4.420 nan 0.000 0.220 279 P C 1.406 178.692 177.300 -0.024 0.000 1.148 279 P CA 0.966 64.060 63.100 -0.011 0.000 0.803 279 P CB 0.263 31.969 31.700 0.010 0.000 0.782 280 L N -1.252 119.977 121.223 0.009 0.000 2.141 280 L HA -0.107 4.235 4.340 0.004 0.000 0.209 280 L C 2.447 179.157 176.870 -0.266 0.000 1.094 280 L CA 1.344 56.214 54.840 0.050 0.000 0.763 280 L CB -1.086 41.102 42.059 0.215 0.000 0.908 280 L HN -0.032 nan 8.230 nan 0.000 0.437 281 A N 0.486 123.004 122.820 -0.502 0.000 1.898 281 A HA -0.144 4.178 4.320 0.004 0.000 0.216 281 A C 2.212 179.439 177.584 -0.594 0.000 1.181 281 A CA 1.249 52.720 52.037 -0.943 0.000 0.620 281 A CB -0.528 17.986 19.000 -0.810 0.000 0.819 281 A HN 0.312 nan 8.150 nan 0.000 0.442 282 I N -0.289 120.070 120.570 -0.352 0.000 2.127 282 I HA -0.294 3.878 4.170 0.004 0.000 0.241 282 I C 2.336 178.346 176.117 -0.178 0.000 1.075 282 I CA 2.088 63.254 61.300 -0.224 0.000 1.334 282 I CB -0.571 37.383 38.000 -0.075 0.000 1.040 282 I HN 0.433 nan 8.210 nan 0.000 0.405 283 D N 0.882 121.209 120.400 -0.123 0.000 2.106 283 D HA -0.254 4.388 4.640 0.004 0.000 0.191 283 D C 2.082 178.310 176.300 -0.119 0.000 0.997 283 D CA 1.389 55.365 54.000 -0.040 0.000 0.834 283 D CB 0.003 40.861 40.800 0.098 0.000 0.956 283 D HN 0.151 nan 8.370 nan 0.000 0.448 284 L N 0.179 121.177 121.223 -0.376 0.000 2.017 284 L HA -0.068 4.274 4.340 0.004 0.000 0.208 284 L C 2.134 178.816 176.870 -0.313 0.000 1.073 284 L CA 1.478 55.991 54.840 -0.545 0.000 0.745 284 L CB -0.531 40.986 42.059 -0.904 0.000 0.894 284 L HN 0.230 nan 8.230 nan 0.000 0.432 285 L N -0.613 120.402 121.223 -0.347 0.000 2.127 285 L HA -0.158 4.184 4.340 0.004 0.000 0.211 285 L C 2.377 179.159 176.870 -0.146 0.000 1.089 285 L CA 1.204 55.873 54.840 -0.284 0.000 0.757 285 L CB -1.238 40.566 42.059 -0.424 0.000 0.899 285 L HN 0.497 nan 8.230 nan 0.000 0.434 286 G N -0.573 108.169 108.800 -0.097 0.000 2.559 286 G HA2 -0.165 3.797 3.960 0.004 0.000 0.216 286 G HA3 -0.165 3.797 3.960 0.004 0.000 0.216 286 G C 1.645 176.553 174.900 0.014 0.000 1.126 286 G CA 0.107 45.199 45.100 -0.013 0.000 0.778 286 G HN 0.352 nan 8.290 nan 0.000 0.543 287 R N -1.037 119.457 120.500 -0.009 0.000 2.334 287 R HA 0.394 4.737 4.340 0.004 0.000 0.212 287 R C 1.913 178.240 176.300 0.045 0.000 0.897 287 R CA -0.014 56.105 56.100 0.033 0.000 1.056 287 R CB 0.203 30.528 30.300 0.041 0.000 1.046 287 R HN 0.349 nan 8.270 nan 0.000 0.513 288 M N -0.182 119.424 119.600 0.010 0.000 2.858 288 M HA 0.155 4.638 4.480 0.004 0.000 0.255 288 M C 0.395 176.722 176.300 0.045 0.000 1.336 288 M CA 0.535 55.849 55.300 0.024 0.000 1.220 288 M CB 0.420 32.992 32.600 -0.047 0.000 1.252 288 M HN -0.053 nan 8.290 nan 0.000 0.538 289 L N 2.664 123.850 121.223 -0.063 0.000 2.391 289 L HA 0.203 4.545 4.340 0.004 0.000 0.249 289 L C -1.002 176.006 176.870 0.231 0.000 1.308 289 L CA -0.480 54.277 54.840 -0.139 0.000 1.209 289 L CB -0.720 41.187 42.059 -0.254 0.000 1.401 289 L HN -0.021 nan 8.230 nan 0.000 0.416 290 V N 1.743 121.910 119.914 0.422 0.000 2.531 290 V HA 0.129 4.252 4.120 0.004 0.000 0.301 290 V C 0.786 177.085 176.094 0.342 0.000 1.034 290 V CA -0.627 61.867 62.300 0.322 0.000 0.865 290 V CB 2.345 34.289 31.823 0.201 0.000 0.995 290 V HN 0.397 nan 8.190 nan 0.000 0.424 291 L N 2.834 124.192 121.223 0.224 0.000 1.989 291 L HA -0.005 4.338 4.340 0.004 0.000 0.211 291 L C 1.246 178.149 176.870 0.056 0.000 1.071 291 L CA 1.818 56.688 54.840 0.051 0.000 0.749 291 L CB -0.269 41.815 42.059 0.042 0.000 0.890 291 L HN 0.861 nan 8.230 nan 0.000 0.431 292 D N -1.097 119.369 120.400 0.110 0.000 2.349 292 D HA -0.013 4.629 4.640 0.004 0.000 0.266 292 D C 1.537 177.913 176.300 0.125 0.000 1.293 292 D CA 0.811 54.888 54.000 0.128 0.000 0.926 292 D CB 0.804 41.670 40.800 0.111 0.000 1.090 292 D HN 0.409 nan 8.370 nan 0.000 0.502 293 S N 2.928 118.706 115.700 0.130 0.000 2.383 293 S HA -0.270 4.202 4.470 0.004 0.000 0.229 293 S C 1.338 176.006 174.600 0.113 0.000 1.030 293 S CA 1.180 59.445 58.200 0.107 0.000 1.002 293 S CB -0.224 63.031 63.200 0.091 0.000 0.829 293 S HN 0.618 nan 8.310 nan 0.000 0.467 294 D N 0.750 121.218 120.400 0.113 0.000 2.349 294 D HA -0.031 4.612 4.640 0.004 0.000 0.224 294 D C 1.471 177.823 176.300 0.086 0.000 1.029 294 D CA 0.346 54.401 54.000 0.092 0.000 0.879 294 D CB -0.518 40.331 40.800 0.081 0.000 0.906 294 D HN 0.592 nan 8.370 nan 0.000 0.528 295 Q N -0.396 119.461 119.800 0.095 0.000 2.282 295 Q HA 0.184 4.527 4.340 0.004 0.000 0.206 295 Q C 0.192 176.252 176.000 0.100 0.000 0.878 295 Q CA -0.256 55.601 55.803 0.090 0.000 0.944 295 Q CB 0.839 29.631 28.738 0.089 0.000 1.100 295 Q HN 0.177 nan 8.270 nan 0.000 0.509 296 R N 1.448 122.016 120.500 0.113 0.000 2.438 296 R HA 0.137 4.479 4.340 0.004 0.000 0.287 296 R C 0.102 176.466 176.300 0.106 0.000 1.077 296 R CA -0.260 55.913 56.100 0.121 0.000 1.034 296 R CB 0.795 31.184 30.300 0.149 0.000 0.993 296 R HN -0.034 nan 8.270 nan 0.000 0.459 297 V N 0.812 120.787 119.914 0.101 0.000 2.740 297 V HA 0.077 4.199 4.120 0.004 0.000 0.303 297 V C 0.744 176.904 176.094 0.109 0.000 1.054 297 V CA -0.750 61.611 62.300 0.102 0.000 1.106 297 V CB 1.089 32.976 31.823 0.107 0.000 0.957 297 V HN 0.893 nan 8.190 nan 0.000 0.486 298 S N 3.492 119.256 115.700 0.107 0.000 2.589 298 S HA 0.489 4.961 4.470 0.004 0.000 0.265 298 S C 1.390 176.064 174.600 0.124 0.000 1.342 298 S CA -0.070 58.203 58.200 0.122 0.000 1.005 298 S CB 1.114 64.379 63.200 0.109 0.000 0.909 298 S HN 1.761 nan 8.310 nan 0.000 0.555 299 A N 2.062 124.968 122.820 0.142 0.000 1.908 299 A HA 0.095 4.417 4.320 0.004 0.000 0.218 299 A C 2.446 180.062 177.584 0.053 0.000 1.181 299 A CA 1.961 54.038 52.037 0.068 0.000 0.627 299 A CB -1.746 17.256 19.000 0.004 0.000 0.818 299 A HN 1.396 nan 8.150 nan 0.000 0.445 300 A N -0.419 122.449 122.820 0.080 0.000 1.902 300 A HA -0.194 4.129 4.320 0.004 0.000 0.217 300 A C 1.946 179.586 177.584 0.094 0.000 1.181 300 A CA 1.796 53.884 52.037 0.086 0.000 0.623 300 A CB -0.543 18.515 19.000 0.096 0.000 0.818 300 A HN 0.640 nan 8.150 nan 0.000 0.443 301 E N -0.463 119.795 120.200 0.098 0.000 2.072 301 E HA -0.069 4.284 4.350 0.004 0.000 0.191 301 E C 2.299 178.975 176.600 0.126 0.000 0.985 301 E CA 0.895 57.356 56.400 0.102 0.000 0.801 301 E CB -0.264 29.497 29.700 0.103 0.000 0.750 301 E HN 0.615 nan 8.360 nan 0.000 0.452 302 A N 0.966 123.871 122.820 0.142 0.000 1.972 302 A HA -0.156 4.166 4.320 0.004 0.000 0.219 302 A C 2.124 179.896 177.584 0.315 0.000 1.169 302 A CA 0.978 53.147 52.037 0.220 0.000 0.635 302 A CB -0.588 18.522 19.000 0.184 0.000 0.810 302 A HN 0.159 nan 8.150 nan 0.000 0.446 303 L N -1.010 120.299 121.223 0.143 0.000 2.191 303 L HA -0.169 4.174 4.340 0.004 0.000 0.212 303 L C 2.796 179.613 176.870 -0.089 0.000 1.103 303 L CA 0.907 55.813 54.840 0.110 0.000 0.769 303 L CB -0.385 41.727 42.059 0.089 0.000 0.908 303 L HN 0.439 nan 8.230 nan 0.000 0.438 304 A N -2.111 120.594 122.820 -0.190 0.000 2.169 304 A HA -0.082 4.240 4.320 0.004 0.000 0.212 304 A C 1.093 178.651 177.584 -0.043 0.000 1.153 304 A CA 0.005 51.817 52.037 -0.375 0.000 0.756 304 A CB -0.590 18.337 19.000 -0.122 0.000 0.813 304 A HN 0.328 nan 8.150 nan 0.000 0.471 305 H N 0.100 119.210 119.070 0.066 0.000 2.897 305 H HA 0.227 4.785 4.556 0.004 0.000 0.347 305 H C 1.499 176.867 175.328 0.067 0.000 1.068 305 H CA 0.479 56.576 56.048 0.082 0.000 1.426 305 H CB 1.015 30.842 29.762 0.109 0.000 1.410 305 H HN 0.176 nan 8.280 nan 0.000 0.597 306 A N 5.132 127.818 122.820 -0.225 0.000 2.084 306 A HA -0.269 4.054 4.320 0.004 0.000 0.221 306 A C 2.010 179.664 177.584 0.116 0.000 1.161 306 A CA 1.476 53.484 52.037 -0.049 0.000 0.653 306 A CB -0.909 18.007 19.000 -0.140 0.000 0.802 306 A HN 0.857 nan 8.150 nan 0.000 0.457 307 Y N -0.649 119.744 120.300 0.155 0.000 2.274 307 Y HA -0.147 4.406 4.550 0.005 0.000 0.290 307 Y C 0.883 176.618 175.900 -0.275 0.000 1.145 307 Y CA 1.320 59.314 58.100 -0.176 0.000 1.203 307 Y CB -0.239 37.919 38.460 -0.505 0.000 0.984 307 Y HN 0.300 nan 8.280 nan 0.000 0.533 308 F N -0.608 119.440 119.950 0.163 0.000 2.668 308 F HA 0.177 4.706 4.527 0.003 0.000 0.297 308 F C 2.098 177.916 175.800 0.029 0.000 1.124 308 F CA 0.201 58.258 58.000 0.095 0.000 1.353 308 F CB -0.817 38.344 39.000 0.268 0.000 0.992 308 F HN 0.034 nan 8.300 nan 0.000 0.524 309 S N -1.077 114.681 115.700 0.095 0.000 2.453 309 S HA -0.220 4.252 4.470 0.004 0.000 0.231 309 S C 1.968 176.523 174.600 -0.074 0.000 1.005 309 S CA 0.819 59.051 58.200 0.053 0.000 0.949 309 S CB -0.257 62.954 63.200 0.018 0.000 0.774 309 S HN 0.384 nan 8.310 nan 0.000 0.510 310 Q N 0.717 120.370 119.800 -0.245 0.000 2.170 310 Q HA -0.032 4.310 4.340 0.004 0.000 0.203 310 Q C 1.000 176.655 176.000 -0.575 0.000 0.976 310 Q CA 1.769 57.255 55.803 -0.528 0.000 0.858 310 Q CB -0.363 27.820 28.738 -0.925 0.000 0.907 310 Q HN 0.860 nan 8.270 nan 0.000 0.433 311 Y N -2.668 117.525 120.300 -0.177 0.000 2.483 311 Y HA 0.205 4.757 4.550 0.004 0.000 0.258 311 Y C 0.353 175.993 175.900 -0.433 0.000 1.083 311 Y CA -0.391 57.470 58.100 -0.400 0.000 1.283 311 Y CB 0.163 38.170 38.460 -0.755 0.000 1.178 311 Y HN 0.061 nan 8.280 nan 0.000 0.515 312 H N 1.901 120.874 119.070 -0.162 0.000 3.001 312 H HA 0.167 4.726 4.556 0.004 0.000 0.334 312 H C -0.872 174.505 175.328 0.081 0.000 1.034 312 H CA 0.283 56.367 56.048 0.059 0.000 1.420 312 H CB 0.394 30.254 29.762 0.165 0.000 1.405 312 H HN 0.095 nan 8.280 nan 0.000 0.593 313 D N 5.616 125.860 120.400 -0.260 0.000 2.312 313 D HA 0.137 4.780 4.640 0.004 0.000 0.229 313 D C -2.285 173.915 176.300 -0.167 0.000 1.337 313 D CA -1.509 52.348 54.000 -0.239 0.000 0.964 313 D CB 1.267 42.046 40.800 -0.035 0.000 1.456 313 D HN 0.321 nan 8.370 nan 0.000 0.547 314 P HA -0.106 nan 4.420 nan 0.000 0.216 314 P C 0.656 177.972 177.300 0.028 0.000 1.150 314 P CA 1.172 64.251 63.100 -0.036 0.000 0.837 314 P CB 0.453 32.145 31.700 -0.014 0.000 0.786 315 E N -1.129 119.074 120.200 0.005 0.000 2.418 315 E HA -0.107 4.245 4.350 0.004 0.000 0.197 315 E C 0.986 177.607 176.600 0.034 0.000 1.026 315 E CA 0.771 57.186 56.400 0.024 0.000 0.862 315 E CB -0.538 29.169 29.700 0.011 0.000 0.799 315 E HN 0.215 nan 8.360 nan 0.000 0.518 316 D N 0.341 120.766 120.400 0.042 0.000 2.501 316 D HA 0.056 4.698 4.640 0.004 0.000 0.226 316 D C -0.699 175.655 176.300 0.089 0.000 1.198 316 D CA -0.006 54.025 54.000 0.051 0.000 0.830 316 D CB 0.188 41.018 40.800 0.050 0.000 1.014 316 D HN -0.003 nan 8.370 nan 0.000 0.496 317 E N 1.336 121.605 120.200 0.115 0.000 3.374 317 E HA 0.228 4.580 4.350 0.004 0.000 0.223 317 E C -2.374 174.333 176.600 0.179 0.000 1.210 317 E CA -1.631 54.861 56.400 0.155 0.000 0.987 317 E CB 1.428 31.233 29.700 0.174 0.000 1.322 317 E HN 0.214 nan 8.360 nan 0.000 0.404 318 P HA 0.079 nan 4.420 nan 0.000 0.274 318 P C -0.352 177.171 177.300 0.372 0.000 1.246 318 P CA -0.174 63.080 63.100 0.257 0.000 0.795 318 P CB 1.053 32.897 31.700 0.240 0.000 1.006 319 E N -0.276 120.084 120.200 0.267 0.000 2.191 319 E HA 0.569 4.921 4.350 0.004 0.000 0.274 319 E C -0.368 176.238 176.600 0.010 0.000 0.948 319 E CA -0.973 55.502 56.400 0.125 0.000 0.802 319 E CB 1.557 31.298 29.700 0.069 0.000 1.137 319 E HN 0.471 nan 8.360 nan 0.000 0.397 320 A N 2.551 125.105 122.820 -0.443 0.000 2.286 320 A HA 0.226 4.548 4.320 0.004 0.000 0.286 320 A C -0.033 177.466 177.584 -0.141 0.000 1.097 320 A CA -0.620 51.087 52.037 -0.549 0.000 0.821 320 A CB 0.339 18.733 19.000 -1.010 0.000 1.076 320 A HN 0.688 nan 8.150 nan 0.000 0.490 321 E N 0.873 121.051 120.200 -0.037 0.000 2.373 321 E HA 0.345 4.697 4.350 0.004 0.000 0.263 321 E C -2.581 174.111 176.600 0.153 0.000 1.073 321 E CA -1.879 54.557 56.400 0.060 0.000 0.894 321 E CB -0.366 29.377 29.700 0.072 0.000 1.008 321 E HN 0.284 nan 8.360 nan 0.000 0.420 322 P HA -0.139 nan 4.420 nan 0.000 0.264 322 P C -1.045 176.261 177.300 0.011 0.000 1.183 322 P CA 0.392 63.526 63.100 0.058 0.000 0.763 322 P CB 0.028 31.743 31.700 0.026 0.000 0.807 323 Y N 3.344 123.479 120.300 -0.276 0.000 2.496 323 Y HA 0.036 4.588 4.550 0.004 0.000 0.334 323 Y C 0.675 176.415 175.900 -0.267 0.000 1.080 323 Y CA 0.010 57.748 58.100 -0.603 0.000 1.355 323 Y CB 0.120 38.234 38.460 -0.575 0.000 1.193 323 Y HN 0.331 nan 8.280 nan 0.000 0.523 324 D N 5.826 125.855 120.400 -0.619 0.000 2.343 324 D HA -0.006 4.637 4.640 0.004 0.000 0.255 324 D C 0.021 176.085 176.300 -0.393 0.000 1.187 324 D CA 0.091 53.877 54.000 -0.356 0.000 0.875 324 D CB 1.018 41.683 40.800 -0.225 0.000 1.136 324 D HN 0.746 nan 8.370 nan 0.000 0.469 325 E N 1.701 121.845 120.200 -0.093 0.000 2.481 325 E HA -0.043 4.309 4.350 0.004 0.000 0.198 325 E C 1.794 178.432 176.600 0.063 0.000 1.027 325 E CA 0.078 56.513 56.400 0.059 0.000 0.900 325 E CB 0.472 30.239 29.700 0.112 0.000 0.993 325 E HN 0.545 nan 8.360 nan 0.000 0.482 326 S N 0.299 116.009 115.700 0.016 0.000 2.368 326 S HA -0.125 4.347 4.470 0.004 0.000 0.225 326 S C 2.186 176.823 174.600 0.061 0.000 1.030 326 S CA 1.036 59.255 58.200 0.031 0.000 0.999 326 S CB -0.639 62.564 63.200 0.004 0.000 0.844 326 S HN 0.039 nan 8.310 nan 0.000 0.459 327 V N 2.538 122.501 119.914 0.083 0.000 2.287 327 V HA -0.182 3.941 4.120 0.004 0.000 0.248 327 V C 2.632 178.860 176.094 0.223 0.000 1.053 327 V CA 2.299 64.670 62.300 0.118 0.000 1.027 327 V CB -0.867 31.061 31.823 0.175 0.000 0.646 327 V HN 0.574 nan 8.190 nan 0.000 0.447 328 E N -0.104 120.295 120.200 0.332 0.000 2.427 328 E HA 0.041 4.393 4.350 0.004 0.000 0.196 328 E C 2.028 178.795 176.600 0.279 0.000 1.028 328 E CA 0.731 57.392 56.400 0.435 0.000 0.864 328 E CB -0.171 29.738 29.700 0.347 0.000 0.813 328 E HN 0.597 nan 8.360 nan 0.000 0.514 329 A N 0.889 123.814 122.820 0.175 0.000 2.206 329 A HA -0.023 4.299 4.320 0.004 0.000 0.211 329 A C 0.806 178.452 177.584 0.103 0.000 1.158 329 A CA 0.475 52.583 52.037 0.117 0.000 0.761 329 A CB 0.182 19.227 19.000 0.075 0.000 0.801 329 A HN -0.114 nan 8.150 nan 0.000 0.473 330 K N 0.936 121.401 120.400 0.108 0.000 2.110 330 K HA 0.276 4.598 4.320 0.004 0.000 0.263 330 K C -0.244 176.410 176.600 0.090 0.000 0.975 330 K CA -0.433 55.887 56.287 0.055 0.000 0.895 330 K CB 1.250 33.741 32.500 -0.016 0.000 1.060 330 K HN 0.483 nan 8.250 nan 0.000 0.448 331 E N 2.668 122.901 120.200 0.056 0.000 2.344 331 E HA 0.057 4.409 4.350 0.004 0.000 0.270 331 E C -0.747 175.836 176.600 -0.029 0.000 1.021 331 E CA 0.071 56.516 56.400 0.074 0.000 0.887 331 E CB 0.579 30.307 29.700 0.048 0.000 0.997 331 E HN 0.305 nan 8.360 nan 0.000 0.429 332 R N 1.953 122.443 120.500 -0.016 0.000 2.740 332 R HA 0.267 4.609 4.340 0.004 0.000 0.273 332 R C -0.684 175.552 176.300 -0.108 0.000 0.998 332 R CA -0.786 55.137 56.100 -0.296 0.000 0.900 332 R CB 1.757 31.422 30.300 -1.058 0.000 1.223 332 R HN 0.712 nan 8.270 nan 0.000 0.466 333 T N -0.859 113.608 114.554 -0.145 0.000 2.828 333 T HA 0.095 4.448 4.350 0.004 0.000 0.290 333 T C 1.306 176.055 174.700 0.082 0.000 1.019 333 T CA -0.703 61.394 62.100 -0.006 0.000 1.031 333 T CB 0.759 69.608 68.868 -0.033 0.000 1.001 333 T HN 0.530 nan 8.240 nan 0.000 0.531 334 L N 0.897 122.221 121.223 0.169 0.000 2.021 334 L HA -0.118 4.225 4.340 0.004 0.000 0.215 334 L C 2.425 179.365 176.870 0.117 0.000 1.074 334 L CA 1.960 56.929 54.840 0.215 0.000 0.760 334 L CB -1.078 41.068 42.059 0.145 0.000 0.889 334 L HN 0.753 nan 8.230 nan 0.000 0.433 335 E N -0.033 120.179 120.200 0.021 0.000 2.204 335 E HA -0.206 4.147 4.350 0.004 0.000 0.194 335 E C 2.110 178.666 176.600 -0.072 0.000 0.989 335 E CA 1.380 57.757 56.400 -0.038 0.000 0.824 335 E CB -0.164 29.510 29.700 -0.044 0.000 0.756 335 E HN 0.728 nan 8.360 nan 0.000 0.477 336 E N -0.313 119.813 120.200 -0.123 0.000 2.107 336 E HA -0.145 4.208 4.350 0.004 0.000 0.191 336 E C 1.891 178.332 176.600 -0.263 0.000 0.982 336 E CA 0.683 56.938 56.400 -0.242 0.000 0.809 336 E CB -0.164 29.307 29.700 -0.382 0.000 0.756 336 E HN 0.348 nan 8.360 nan 0.000 0.459 337 W N 1.497 122.748 121.300 -0.081 0.000 2.388 337 W HA -0.100 4.563 4.660 0.004 0.000 0.294 337 W C 2.459 178.954 176.519 -0.039 0.000 1.212 337 W CA 0.533 57.832 57.345 -0.076 0.000 1.271 337 W CB 0.096 29.564 29.460 0.013 0.000 1.126 337 W HN -0.016 nan 8.180 nan 0.000 0.535 338 K N 0.983 121.421 120.400 0.065 0.000 2.026 338 K HA -0.206 4.117 4.320 0.004 0.000 0.208 338 K C 1.738 178.348 176.600 0.017 0.000 1.048 338 K CA 1.742 57.877 56.287 -0.252 0.000 0.929 338 K CB -0.206 32.011 32.500 -0.470 0.000 0.713 338 K HN 0.125 nan 8.250 nan 0.000 0.439 339 E N 0.643 120.846 120.200 0.005 0.000 2.058 339 E HA -0.235 4.118 4.350 0.004 0.000 0.194 339 E C 2.158 178.816 176.600 0.096 0.000 0.997 339 E CA 1.435 57.864 56.400 0.049 0.000 0.801 339 E CB -0.167 29.521 29.700 -0.020 0.000 0.746 339 E HN 0.283 nan 8.360 nan 0.000 0.450 340 L N 0.667 121.918 121.223 0.048 0.000 2.042 340 L HA -0.209 4.134 4.340 0.004 0.000 0.210 340 L C 2.621 179.680 176.870 0.315 0.000 1.076 340 L CA 1.383 56.267 54.840 0.073 0.000 0.749 340 L CB -0.449 41.487 42.059 -0.204 0.000 0.893 340 L HN 0.181 nan 8.230 nan 0.000 0.432 341 T N -1.792 113.023 114.554 0.435 0.000 2.737 341 T HA -0.228 4.125 4.350 0.004 0.000 0.265 341 T C 1.681 176.643 174.700 0.437 0.000 1.038 341 T CA 1.180 63.631 62.100 0.585 0.000 1.144 341 T CB -0.384 68.942 68.868 0.764 0.000 0.866 341 T HN 0.234 nan 8.240 nan 0.000 0.434 342 Y N 2.102 122.481 120.300 0.132 0.000 2.114 342 Y HA -0.226 4.326 4.550 0.004 0.000 0.282 342 Y C 2.695 178.511 175.900 -0.139 0.000 1.165 342 Y CA 1.673 59.568 58.100 -0.341 0.000 1.148 342 Y CB -0.685 37.462 38.460 -0.522 0.000 0.972 342 Y HN 0.099 nan 8.280 nan 0.000 0.504 343 Q N 0.341 120.106 119.800 -0.059 0.000 2.084 343 Q HA -0.197 4.145 4.340 0.004 0.000 0.202 343 Q C 2.181 178.175 176.000 -0.011 0.000 0.978 343 Q CA 2.034 57.782 55.803 -0.091 0.000 0.844 343 Q CB -0.367 28.373 28.738 0.003 0.000 0.898 343 Q HN 0.486 nan 8.270 nan 0.000 0.426 344 E N -1.000 119.270 120.200 0.117 0.000 2.085 344 E HA -0.129 4.223 4.350 0.004 0.000 0.194 344 E C 1.799 178.483 176.600 0.141 0.000 0.994 344 E CA 1.399 57.898 56.400 0.165 0.000 0.801 344 E CB -0.270 29.585 29.700 0.259 0.000 0.743 344 E HN 0.249 nan 8.360 nan 0.000 0.453 345 V N 0.462 120.442 119.914 0.110 0.000 2.295 345 V HA -0.248 3.874 4.120 0.004 0.000 0.246 345 V C 2.393 178.510 176.094 0.039 0.000 1.049 345 V CA 1.769 64.127 62.300 0.096 0.000 1.024 345 V CB -0.480 31.409 31.823 0.111 0.000 0.648 345 V HN 0.305 nan 8.190 nan 0.000 0.447 346 L N 0.870 122.011 121.223 -0.136 0.000 2.201 346 L HA -0.122 4.220 4.340 0.004 0.000 0.212 346 L C 2.545 179.405 176.870 -0.017 0.000 1.105 346 L CA 1.592 56.343 54.840 -0.148 0.000 0.775 346 L CB -0.613 41.233 42.059 -0.355 0.000 0.913 346 L HN 0.545 nan 8.230 nan 0.000 0.440 347 S N -0.729 114.986 115.700 0.025 0.000 2.489 347 S HA -0.104 4.368 4.470 0.004 0.000 0.228 347 S C 0.734 175.381 174.600 0.079 0.000 0.995 347 S CA -0.302 57.923 58.200 0.042 0.000 0.934 347 S CB -0.563 62.662 63.200 0.042 0.000 0.771 347 S HN 0.216 nan 8.310 nan 0.000 0.522 348 F N 4.136 124.098 119.950 0.021 0.000 2.578 348 F HA 0.402 4.931 4.527 0.004 0.000 0.381 348 F C 1.108 176.931 175.800 0.040 0.000 1.069 348 F CA 0.087 58.112 58.000 0.041 0.000 1.231 348 F CB -0.207 38.833 39.000 0.065 0.000 1.086 348 F HN 0.429 nan 8.300 nan 0.000 0.564 349 K N 0.000 120.005 120.400 -0.658 0.000 2.780 349 K HA 0.000 4.322 4.320 0.004 0.000 0.191 349 K CA 0.000 56.045 56.287 -0.404 0.000 0.838 349 K CB 0.000 32.158 32.500 -0.570 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543