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 1sqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHRXGXGSVT YVXcXGGSLX MXSPXcXWVI DATA SEQUENCE SATHcFIDYP KKEXDXYIVY LGRSXRXLNS NTQGEMKFEV ENLILHKDYS DATA SEQUENCE ADTLAHHNDI ALLKIRSKEG RcAQPSRTIQ TICLPSMYND PQFGTScEIT DATA SEQUENCE GFGKEQSTDY LYPEQXLKMT VVKLISHREc QQPHYYGSEV TTKMLcAADP DATA SEQUENCE QWKTDScQGD SGGPLVcSLQ GRMTLTGIVS WGRGcALKDK PGVYTRVSHF DATA SEQUENCE LPWIRSHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.087 176.117 -0.050 0.000 1.063 1 I CA 0.000 61.275 61.300 -0.043 0.000 1.566 1 I CB 0.000 37.940 38.000 -0.101 0.000 1.214 2 I N 5.502 126.064 120.570 -0.014 0.000 2.556 2 I HA 0.317 4.481 4.170 -0.009 0.000 0.284 2 I C 1.428 177.518 176.117 -0.046 0.000 1.114 2 I CA 0.974 62.265 61.300 -0.015 0.000 1.418 2 I CB -0.181 37.833 38.000 0.024 0.000 1.394 2 I HN 0.888 nan 8.210 nan 0.000 0.552 3 G N 4.797 113.556 108.800 -0.069 0.000 2.596 3 G HA2 -0.006 3.949 3.960 -0.009 0.000 0.295 3 G HA3 -0.006 3.949 3.960 -0.009 0.000 0.295 3 G C 0.549 175.358 174.900 -0.151 0.000 1.240 3 G CA 0.402 45.446 45.100 -0.094 0.000 0.985 3 G HN 1.727 nan 8.290 nan 0.000 0.555 4 G N -0.477 108.247 108.800 -0.128 0.000 2.552 4 G HA2 0.286 4.240 3.960 -0.009 0.000 0.265 4 G HA3 0.286 4.240 3.960 -0.009 0.000 0.265 4 G C 0.034 174.810 174.900 -0.207 0.000 1.234 4 G CA 1.630 46.639 45.100 -0.151 0.000 0.944 4 G HN 2.508 nan 8.290 nan 0.000 0.568 5 E N -1.287 118.763 120.200 -0.251 0.000 2.366 5 E HA 0.635 4.979 4.350 -0.009 0.000 0.278 5 E C -0.906 175.513 176.600 -0.301 0.000 0.923 5 E CA -1.164 55.090 56.400 -0.243 0.000 0.761 5 E CB 1.170 30.807 29.700 -0.105 0.000 1.231 5 E HN 0.418 nan 8.360 nan 0.000 0.443 6 F N 1.001 120.908 119.950 -0.072 0.000 2.440 6 F HA 0.420 4.941 4.527 -0.010 0.000 0.323 6 F C 1.234 176.974 175.800 -0.101 0.000 1.192 6 F CA 0.644 58.587 58.000 -0.095 0.000 1.252 6 F CB 1.521 40.478 39.000 -0.071 0.000 1.214 6 F HN 0.608 nan 8.300 nan 0.000 0.578 7 T N -1.024 113.581 114.554 0.085 0.000 2.637 7 T HA 0.616 4.960 4.350 -0.009 0.000 0.303 7 T C -0.939 173.737 174.700 -0.039 0.000 1.288 7 T CA -0.162 61.930 62.100 -0.015 0.000 1.040 7 T CB 1.140 69.953 68.868 -0.092 0.000 1.644 7 T HN 0.860 nan 8.240 nan 0.000 0.480 8 T N -0.587 113.926 114.554 -0.068 0.000 2.841 8 T HA 0.563 4.907 4.350 -0.009 0.000 0.296 8 T C 0.664 175.315 174.700 -0.082 0.000 1.166 8 T CA -0.590 61.477 62.100 -0.055 0.000 1.007 8 T CB 1.140 69.993 68.868 -0.025 0.000 1.253 8 T HN 0.372 nan 8.240 nan 0.000 0.511 9 I N 1.330 121.874 120.570 -0.044 0.000 2.676 9 I HA 0.005 4.170 4.170 -0.009 0.000 0.259 9 I C 2.387 178.453 176.117 -0.085 0.000 1.194 9 I CA 1.167 62.435 61.300 -0.052 0.000 1.473 9 I CB -0.697 37.328 38.000 0.043 0.000 1.096 9 I HN 0.903 nan 8.210 nan 0.000 0.443 10 E N -0.670 119.495 120.200 -0.058 0.000 2.268 10 E HA -0.224 4.120 4.350 -0.009 0.000 0.195 10 E C 1.386 177.929 176.600 -0.096 0.000 0.995 10 E CA 1.637 58.002 56.400 -0.057 0.000 0.836 10 E CB -0.660 29.026 29.700 -0.024 0.000 0.763 10 E HN 0.596 nan 8.360 nan 0.000 0.491 11 N N -0.337 118.292 118.700 -0.119 0.000 2.353 11 N HA 0.013 4.748 4.740 -0.009 0.000 0.185 11 N C -0.197 175.150 175.510 -0.272 0.000 1.098 11 N CA 0.159 53.129 53.050 -0.134 0.000 0.872 11 N CB 0.454 38.886 38.487 -0.092 0.000 0.970 11 N HN 0.028 nan 8.380 nan 0.000 0.467 12 Q N -0.260 119.306 119.800 -0.390 0.000 3.300 12 Q HA 0.181 4.516 4.340 -0.009 0.000 0.271 12 Q C -2.130 173.345 176.000 -0.875 0.000 0.926 12 Q CA -1.369 53.956 55.803 -0.796 0.000 0.788 12 Q CB 1.637 30.042 28.738 -0.554 0.000 1.385 12 Q HN 0.094 nan 8.270 nan 0.000 0.424 13 P HA -0.105 nan 4.420 nan 0.000 0.234 13 P C 0.171 177.397 177.300 -0.123 0.000 1.167 13 P CA 0.616 63.529 63.100 -0.312 0.000 0.763 13 P CB 0.014 31.651 31.700 -0.105 0.000 0.835 14 W N -1.888 119.496 121.300 0.139 0.000 3.290 14 W HA 0.357 5.012 4.660 -0.008 0.000 0.287 14 W C 0.191 176.805 176.519 0.158 0.000 1.288 14 W CA -1.129 56.290 57.345 0.123 0.000 1.725 14 W CB -1.382 28.137 29.460 0.097 0.000 1.103 14 W HN -0.269 nan 8.180 nan 0.000 0.670 15 F N 3.068 122.910 119.950 -0.180 0.000 2.438 15 F HA 0.596 5.118 4.527 -0.009 0.000 0.356 15 F C 0.181 176.058 175.800 0.128 0.000 1.099 15 F CA -1.393 56.624 58.000 0.028 0.000 1.185 15 F CB 0.618 39.571 39.000 -0.079 0.000 1.115 15 F HN -0.016 nan 8.300 nan 0.000 0.526 16 A N 5.146 127.590 122.820 -0.628 0.000 2.317 16 A HA 0.792 5.106 4.320 -0.009 0.000 0.327 16 A C -0.882 176.395 177.584 -0.512 0.000 1.178 16 A CA -0.424 51.403 52.037 -0.349 0.000 0.817 16 A CB 0.637 19.552 19.000 -0.142 0.000 1.189 16 A HN 1.126 nan 8.150 nan 0.000 0.489 17 A N 3.082 125.917 122.820 0.025 0.000 2.260 17 A HA 0.629 4.944 4.320 -0.009 0.000 0.312 17 A C -0.381 177.337 177.584 0.223 0.000 1.321 17 A CA -0.251 51.967 52.037 0.300 0.000 0.928 17 A CB -0.349 19.024 19.000 0.623 0.000 1.158 17 A HN 0.705 nan 8.150 nan 0.000 0.542 18 I N 3.381 123.884 120.570 -0.111 0.000 2.330 18 I HA 0.364 4.528 4.170 -0.009 0.000 0.289 18 I C -0.850 175.174 176.117 -0.155 0.000 1.001 18 I CA -0.428 60.879 61.300 0.011 0.000 1.193 18 I CB 0.790 38.825 38.000 0.058 0.000 1.345 18 I HN 0.605 nan 8.210 nan 0.000 0.461 19 Y N 4.828 125.219 120.300 0.151 0.000 2.596 19 Y HA 0.694 5.238 4.550 -0.010 0.000 0.326 19 Y C 0.178 176.141 175.900 0.105 0.000 1.167 19 Y CA -1.082 57.096 58.100 0.129 0.000 1.246 19 Y CB 1.166 39.751 38.460 0.208 0.000 1.347 19 Y HN 0.438 nan 8.280 nan 0.000 0.515 20 R N 1.124 121.731 120.500 0.179 0.000 2.564 20 R HA 0.435 4.769 4.340 -0.009 0.000 0.284 20 R C -1.256 175.014 176.300 -0.050 0.000 1.031 20 R CA -0.942 55.084 56.100 -0.124 0.000 0.904 20 R CB 1.336 31.415 30.300 -0.368 0.000 1.199 20 R HN 0.884 nan 8.270 nan 0.000 0.443 21 R N 2.582 123.016 120.500 -0.110 0.000 2.410 21 R HA 0.358 4.692 4.340 -0.009 0.000 0.288 21 R C -0.975 175.247 176.300 -0.131 0.000 1.051 21 R CA -0.493 55.600 56.100 -0.011 0.000 1.021 21 R CB 0.937 31.224 30.300 -0.021 0.000 1.032 21 R HN 0.540 nan 8.270 nan 0.000 0.481 22 H N 0.740 119.770 119.070 -0.066 0.000 2.676 22 H HA 0.402 4.952 4.556 -0.009 0.000 0.352 22 H C 0.074 175.379 175.328 -0.039 0.000 1.193 22 H CA -0.899 55.108 56.048 -0.068 0.000 1.243 22 H CB 0.989 30.720 29.762 -0.052 0.000 1.751 22 H HN 0.518 nan 8.280 nan 0.000 0.567 28 S N -0.024 115.694 115.700 0.031 0.000 2.632 28 S HA 0.795 5.259 4.470 -0.009 0.000 0.271 28 S C -0.405 174.256 174.600 0.101 0.000 1.260 28 S CA -0.593 57.614 58.200 0.012 0.000 1.010 28 S CB 2.472 65.627 63.200 -0.075 0.000 0.965 28 S HN 0.551 nan 8.310 nan 0.000 0.534 29 V N 1.883 121.853 119.914 0.093 0.000 2.638 29 V HA 0.743 4.857 4.120 -0.009 0.000 0.306 29 V C 0.024 176.246 176.094 0.213 0.000 1.052 29 V CA -0.371 62.040 62.300 0.185 0.000 0.885 29 V CB 1.803 33.696 31.823 0.117 0.000 0.999 29 V HN 1.244 nan 8.190 nan 0.000 0.424 30 T N 1.271 116.023 114.554 0.329 0.000 2.906 30 T HA 0.610 4.954 4.350 -0.009 0.000 0.295 30 T C -0.906 174.043 174.700 0.414 0.000 1.061 30 T CA -0.650 61.657 62.100 0.345 0.000 1.000 30 T CB 1.576 70.585 68.868 0.236 0.000 1.103 30 T HN 0.483 nan 8.240 nan 0.000 0.486 31 Y N 2.178 122.611 120.300 0.222 0.000 2.425 31 Y HA 0.498 5.042 4.550 -0.009 0.000 0.331 31 Y C -0.118 175.794 175.900 0.020 0.000 1.157 31 Y CA 0.107 58.135 58.100 -0.120 0.000 1.372 31 Y CB 0.461 38.820 38.460 -0.169 0.000 1.253 31 Y HN 0.650 nan 8.280 nan 0.000 0.536 37 G N -1.307 107.343 108.800 -0.250 0.000 2.687 37 G HA2 0.733 4.687 3.960 -0.009 0.000 0.291 37 G HA3 0.733 4.687 3.960 -0.009 0.000 0.291 37 G C -1.215 173.650 174.900 -0.058 0.000 1.420 37 G CA -0.111 44.938 45.100 -0.084 0.000 0.796 37 G HN 1.227 nan 8.290 nan 0.000 0.485 38 S N -0.542 115.197 115.700 0.065 0.000 2.557 38 S HA 0.561 5.025 4.470 -0.009 0.000 0.291 38 S C -0.454 174.221 174.600 0.125 0.000 1.116 38 S CA -0.479 57.827 58.200 0.177 0.000 0.992 38 S CB 1.868 65.186 63.200 0.196 0.000 1.028 38 S HN 0.695 nan 8.310 nan 0.000 0.484 49 V N 5.172 125.144 119.914 0.098 0.000 2.532 49 V HA 0.532 4.646 4.120 -0.009 0.000 0.295 49 V C -0.175 175.978 176.094 0.098 0.000 1.041 49 V CA -0.910 61.419 62.300 0.048 0.000 0.926 49 V CB 1.826 33.616 31.823 -0.056 0.000 0.992 49 V HN 0.487 nan 8.190 nan 0.000 0.457 50 I N 3.096 123.722 120.570 0.092 0.000 2.474 50 I HA 0.656 4.820 4.170 -0.009 0.000 0.294 50 I C 0.076 176.245 176.117 0.087 0.000 1.005 50 I CA 0.437 61.799 61.300 0.104 0.000 1.113 50 I CB 1.914 39.981 38.000 0.112 0.000 1.289 50 I HN 0.805 nan 8.210 nan 0.000 0.436 51 S N 4.724 120.483 115.700 0.099 0.000 3.287 51 S HA 0.820 5.284 4.470 -0.009 0.000 0.324 51 S C -1.472 173.169 174.600 0.069 0.000 1.205 51 S CA -0.207 58.055 58.200 0.104 0.000 1.020 51 S CB 1.390 64.714 63.200 0.207 0.000 1.398 51 S HN 0.712 nan 8.310 nan 0.000 0.679 52 A N 0.991 123.810 122.820 -0.002 0.000 2.318 52 A HA 0.600 4.915 4.320 -0.009 0.000 0.317 52 A C 0.736 178.224 177.584 -0.160 0.000 1.159 52 A CA -0.210 51.756 52.037 -0.119 0.000 0.799 52 A CB 0.733 19.576 19.000 -0.262 0.000 1.194 52 A HN 0.711 nan 8.150 nan 0.000 0.479 53 T N 1.158 115.626 114.554 -0.143 0.000 2.822 53 T HA -0.192 4.152 4.350 -0.009 0.000 0.270 53 T C 1.710 176.120 174.700 -0.484 0.000 1.064 53 T CA 2.175 64.129 62.100 -0.243 0.000 1.131 53 T CB -0.551 68.103 68.868 -0.358 0.000 0.858 53 T HN 0.899 nan 8.240 nan 0.000 0.483 54 H N -0.835 117.949 119.070 -0.477 0.000 2.489 54 H HA -0.030 4.520 4.556 -0.009 0.000 0.293 54 H C 1.874 177.052 175.328 -0.250 0.000 1.066 54 H CA 1.173 57.071 56.048 -0.249 0.000 1.305 54 H CB -0.769 29.112 29.762 0.199 0.000 1.386 54 H HN 0.394 nan 8.280 nan 0.000 0.551 55 c N 0.201 118.375 118.600 -0.710 0.000 2.481 55 c HA 0.057 4.622 4.570 -0.009 0.000 0.275 55 c C 1.411 174.990 174.090 -0.852 0.000 1.419 55 c CA 0.223 56.030 56.329 -0.869 0.000 1.773 55 c CB -1.127 40.560 42.510 -1.372 0.000 1.862 55 c HN 0.556 nan 8.230 nan 0.000 0.530 56 F N -1.748 118.164 119.950 -0.064 0.000 2.831 56 F HA 0.310 4.831 4.527 -0.009 0.000 0.334 56 F C 1.566 177.393 175.800 0.045 0.000 1.071 56 F CA -0.427 57.582 58.000 0.015 0.000 1.172 56 F CB -0.697 38.183 39.000 -0.201 0.000 1.054 56 F HN -0.046 nan 8.300 nan 0.000 0.572 57 I N 1.171 121.765 120.570 0.041 0.000 2.335 57 I HA -0.232 3.932 4.170 -0.009 0.000 0.251 57 I C 1.453 177.587 176.117 0.029 0.000 1.129 57 I CA 1.903 63.213 61.300 0.017 0.000 1.402 57 I CB -0.270 37.682 38.000 -0.079 0.000 1.069 57 I HN -0.025 nan 8.210 nan 0.000 0.424 58 D N -1.106 119.292 120.400 -0.002 0.000 2.350 58 D HA 0.008 4.642 4.640 -0.009 0.000 0.213 58 D C -0.221 175.834 176.300 -0.407 0.000 1.031 58 D CA 0.660 54.543 54.000 -0.195 0.000 0.861 58 D CB 0.084 40.720 40.800 -0.273 0.000 0.926 58 D HN 0.384 nan 8.370 nan 0.000 0.520 59 Y N 0.441 120.824 120.300 0.138 0.000 2.535 59 Y HA 0.241 4.785 4.550 -0.010 0.000 0.351 59 Y C -1.893 174.153 175.900 0.242 0.000 1.050 59 Y CA -1.650 56.538 58.100 0.146 0.000 1.168 59 Y CB 1.542 40.067 38.460 0.108 0.000 1.116 59 Y HN -0.133 nan 8.280 nan 0.000 0.654 60 P HA 0.023 nan 4.420 nan 0.000 0.258 60 P C -0.709 176.720 177.300 0.215 0.000 1.403 60 P CA 0.074 63.314 63.100 0.232 0.000 0.826 60 P CB -0.005 31.776 31.700 0.135 0.000 1.414 61 K N 1.137 121.682 120.400 0.242 0.000 2.234 61 K HA 0.184 4.499 4.320 -0.009 0.000 0.277 61 K C 1.390 178.114 176.600 0.207 0.000 1.038 61 K CA -0.586 55.798 56.287 0.162 0.000 0.888 61 K CB 1.182 33.743 32.500 0.103 0.000 1.091 61 K HN -0.010 nan 8.250 nan 0.000 0.467 62 K N 0.835 121.324 120.400 0.149 0.000 2.280 62 K HA -0.094 4.220 4.320 -0.009 0.000 0.202 62 K C -0.071 176.618 176.600 0.149 0.000 1.047 62 K CA 0.952 57.330 56.287 0.151 0.000 0.942 62 K CB 0.045 32.572 32.500 0.046 0.000 0.739 62 K HN 0.390 nan 8.250 nan 0.000 0.457 68 I N 3.295 123.994 120.570 0.216 0.000 2.474 68 I HA 0.697 4.861 4.170 -0.009 0.000 0.294 68 I C -0.961 175.286 176.117 0.216 0.000 1.005 68 I CA -1.220 60.165 61.300 0.141 0.000 1.113 68 I CB 1.776 39.846 38.000 0.117 0.000 1.289 68 I HN 0.258 nan 8.210 nan 0.000 0.436 69 V N 6.106 126.092 119.914 0.120 0.000 2.540 69 V HA 0.410 4.524 4.120 -0.009 0.000 0.302 69 V C -1.067 175.134 176.094 0.179 0.000 1.035 69 V CA -0.735 61.686 62.300 0.202 0.000 0.873 69 V CB 1.665 33.558 31.823 0.116 0.000 0.992 69 V HN 0.426 nan 8.190 nan 0.000 0.428 70 Y N 4.262 124.755 120.300 0.321 0.000 2.409 70 Y HA 0.736 5.281 4.550 -0.009 0.000 0.339 70 Y C -0.048 176.015 175.900 0.271 0.000 1.033 70 Y CA -0.686 57.594 58.100 0.301 0.000 1.094 70 Y CB 1.869 40.501 38.460 0.286 0.000 1.210 70 Y HN 0.425 nan 8.280 nan 0.000 0.456 71 L N 1.405 122.898 121.223 0.449 0.000 2.362 71 L HA 0.628 4.962 4.340 -0.009 0.000 0.271 71 L C 0.640 177.684 176.870 0.291 0.000 1.002 71 L CA -0.767 54.269 54.840 0.327 0.000 0.818 71 L CB 2.050 44.295 42.059 0.310 0.000 1.298 71 L HN 0.918 nan 8.230 nan 0.000 0.420 72 G N 1.615 110.550 108.800 0.225 0.000 2.147 72 G HA2 -0.282 3.672 3.960 -0.009 0.000 0.244 72 G HA3 -0.282 3.672 3.960 -0.009 0.000 0.244 72 G C 0.066 175.073 174.900 0.178 0.000 1.005 72 G CA 0.205 45.408 45.100 0.171 0.000 0.713 72 G HN 0.627 nan 8.290 nan 0.000 0.515 73 R N 0.310 120.953 120.500 0.239 0.000 2.338 73 R HA 0.658 4.992 4.340 -0.009 0.000 0.317 73 R C 0.186 176.663 176.300 0.295 0.000 0.968 73 R CA -0.111 56.120 56.100 0.218 0.000 0.849 73 R CB 0.864 31.280 30.300 0.193 0.000 1.128 73 R HN 0.157 nan 8.270 nan 0.000 0.448 79 N N 0.384 119.008 118.700 -0.126 0.000 2.622 79 N HA 0.450 5.184 4.740 -0.009 0.000 0.304 79 N C -0.837 174.614 175.510 -0.098 0.000 1.844 79 N CA 0.719 53.705 53.050 -0.107 0.000 0.886 79 N CB 1.359 39.809 38.487 -0.061 0.000 1.366 79 N HN 0.318 nan 8.380 nan 0.000 0.491 80 S N -0.432 115.196 115.700 -0.120 0.000 2.552 80 S HA 0.354 4.818 4.470 -0.009 0.000 0.272 80 S C -1.250 173.283 174.600 -0.112 0.000 1.150 80 S CA -0.990 57.153 58.200 -0.095 0.000 0.849 80 S CB 1.425 64.592 63.200 -0.056 0.000 1.113 80 S HN 0.022 nan 8.310 nan 0.000 0.458 81 N N 2.372 121.024 118.700 -0.080 0.000 2.402 81 N HA 0.175 4.909 4.740 -0.009 0.000 0.259 81 N C -0.442 175.056 175.510 -0.021 0.000 1.167 81 N CA 0.110 53.127 53.050 -0.056 0.000 0.949 81 N CB 0.722 39.196 38.487 -0.022 0.000 1.212 81 N HN 0.646 nan 8.380 nan 0.000 0.493 82 T N 2.073 116.624 114.554 -0.006 0.000 2.901 82 T HA 0.017 4.361 4.350 -0.009 0.000 0.301 82 T C 0.668 175.386 174.700 0.029 0.000 1.012 82 T CA -0.513 61.598 62.100 0.019 0.000 1.135 82 T CB 0.458 69.351 68.868 0.042 0.000 0.936 82 T HN 0.412 nan 8.240 nan 0.000 0.539 83 Q N 1.458 121.272 119.800 0.023 0.000 2.286 83 Q HA 0.404 4.739 4.340 -0.009 0.000 0.290 83 Q C 1.173 177.195 176.000 0.037 0.000 1.049 83 Q CA 0.347 56.165 55.803 0.025 0.000 0.923 83 Q CB -0.470 28.278 28.738 0.017 0.000 1.183 83 Q HN 0.960 nan 8.270 nan 0.000 0.383 84 G N 0.691 109.515 108.800 0.039 0.000 2.176 84 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.253 84 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.253 84 G C -0.088 174.856 174.900 0.074 0.000 0.979 84 G CA 0.124 45.254 45.100 0.049 0.000 0.641 84 G HN 0.985 nan 8.290 nan 0.000 0.530 85 E N 0.127 120.381 120.200 0.089 0.000 2.392 85 E HA 0.649 4.994 4.350 -0.009 0.000 0.256 85 E C 0.109 176.781 176.600 0.121 0.000 1.145 85 E CA -0.375 56.112 56.400 0.146 0.000 0.929 85 E CB 0.617 30.433 29.700 0.192 0.000 0.998 85 E HN 0.130 nan 8.360 nan 0.000 0.442 86 M N 1.197 120.879 119.600 0.137 0.000 2.501 86 M HA 0.358 4.833 4.480 -0.009 0.000 0.293 86 M C -0.747 175.453 176.300 -0.167 0.000 1.192 86 M CA -0.751 54.511 55.300 -0.063 0.000 0.886 86 M CB 1.918 34.452 32.600 -0.110 0.000 1.710 86 M HN 0.638 nan 8.290 nan 0.000 0.457 87 K N 1.551 121.646 120.400 -0.509 0.000 2.259 87 K HA 0.794 5.109 4.320 -0.009 0.000 0.252 87 K C -1.949 174.207 176.600 -0.739 0.000 0.936 87 K CA -0.213 55.689 56.287 -0.642 0.000 0.810 87 K CB 1.585 33.675 32.500 -0.685 0.000 1.143 87 K HN 0.507 nan 8.250 nan 0.000 0.427 88 F N 1.186 120.984 119.950 -0.252 0.000 2.588 88 F HA 0.364 4.885 4.527 -0.009 0.000 0.314 88 F C 0.287 176.008 175.800 -0.131 0.000 1.069 88 F CA -0.776 57.133 58.000 -0.153 0.000 0.931 88 F CB 2.133 41.063 39.000 -0.117 0.000 1.260 88 F HN 0.478 nan 8.300 nan 0.000 0.465 89 E N 0.257 120.516 120.200 0.099 0.000 2.284 89 E HA 0.585 4.929 4.350 -0.009 0.000 0.255 89 E C -1.310 175.306 176.600 0.028 0.000 1.052 89 E CA -1.049 55.378 56.400 0.045 0.000 0.904 89 E CB 2.069 31.772 29.700 0.005 0.000 1.217 89 E HN 0.217 nan 8.360 nan 0.000 0.438 90 V N 1.876 121.790 119.914 -0.001 0.000 2.318 90 V HA 0.028 4.142 4.120 -0.009 0.000 0.271 90 V C 1.075 177.119 176.094 -0.082 0.000 1.030 90 V CA 0.092 62.351 62.300 -0.068 0.000 0.844 90 V CB 0.853 32.630 31.823 -0.076 0.000 1.015 90 V HN 0.739 nan 8.190 nan 0.000 0.460 91 E N 3.929 124.050 120.200 -0.132 0.000 2.150 91 E HA -0.115 4.230 4.350 -0.009 0.000 0.193 91 E C 0.693 177.218 176.600 -0.126 0.000 0.985 91 E CA 0.713 57.035 56.400 -0.128 0.000 0.814 91 E CB 0.299 29.894 29.700 -0.175 0.000 0.752 91 E HN 0.670 nan 8.360 nan 0.000 0.466 92 N N -0.075 118.520 118.700 -0.174 0.000 2.503 92 N HA 0.133 4.868 4.740 -0.009 0.000 0.287 92 N C -2.177 173.273 175.510 -0.101 0.000 1.096 92 N CA -0.546 52.440 53.050 -0.107 0.000 0.936 92 N CB 1.490 39.925 38.487 -0.088 0.000 1.570 92 N HN 0.003 nan 8.380 nan 0.000 0.504 93 L N 4.964 126.144 121.223 -0.072 0.000 2.255 93 L HA 0.615 4.949 4.340 -0.009 0.000 0.289 93 L C -0.737 176.126 176.870 -0.012 0.000 1.046 93 L CA -0.275 54.493 54.840 -0.119 0.000 0.816 93 L CB 0.281 42.242 42.059 -0.163 0.000 1.197 93 L HN 0.503 nan 8.230 nan 0.000 0.427 94 I N 6.505 127.103 120.570 0.047 0.000 2.328 94 I HA 0.274 4.438 4.170 -0.009 0.000 0.287 94 I C -0.409 175.795 176.117 0.145 0.000 1.012 94 I CA -0.520 60.846 61.300 0.110 0.000 1.195 94 I CB 1.034 39.100 38.000 0.110 0.000 1.350 94 I HN 0.419 nan 8.210 nan 0.000 0.464 95 L N 5.373 126.678 121.223 0.137 0.000 2.375 95 L HA 0.305 4.640 4.340 -0.009 0.000 0.271 95 L C 0.310 177.311 176.870 0.218 0.000 1.107 95 L CA -0.661 54.263 54.840 0.141 0.000 0.806 95 L CB 0.742 42.856 42.059 0.092 0.000 1.146 95 L HN 0.542 nan 8.230 nan 0.000 0.447 96 H N 1.902 120.981 119.070 0.015 0.000 2.929 96 H HA -0.024 4.526 4.556 -0.009 0.000 0.317 96 H C 0.951 176.333 175.328 0.090 0.000 1.031 96 H CA -0.004 55.998 56.048 -0.077 0.000 1.466 96 H CB 0.836 30.301 29.762 -0.495 0.000 1.482 96 H HN 0.507 nan 8.280 nan 0.000 0.561 97 K N 2.665 123.191 120.400 0.210 0.000 2.360 97 K HA -0.096 4.218 4.320 -0.009 0.000 0.201 97 K C 0.080 176.851 176.600 0.285 0.000 1.046 97 K CA 1.463 57.887 56.287 0.228 0.000 0.945 97 K CB 0.435 33.042 32.500 0.178 0.000 0.750 97 K HN 0.537 nan 8.250 nan 0.000 0.464 98 D N 0.229 120.918 120.400 0.483 0.000 2.402 98 D HA -0.008 4.627 4.640 -0.009 0.000 0.216 98 D C -0.507 175.879 176.300 0.143 0.000 1.128 98 D CA -0.398 53.768 54.000 0.277 0.000 0.833 98 D CB -0.148 40.812 40.800 0.265 0.000 0.971 98 D HN 0.216 nan 8.370 nan 0.000 0.503 99 Y N 2.825 123.162 120.300 0.061 0.000 2.904 99 Y HA -0.053 4.491 4.550 -0.010 0.000 0.336 99 Y C 0.581 176.488 175.900 0.011 0.000 1.263 99 Y CA 0.289 58.382 58.100 -0.011 0.000 1.547 99 Y CB 0.423 38.892 38.460 0.016 0.000 1.272 99 Y HN -0.076 nan 8.280 nan 0.000 0.596 100 S N 3.864 119.087 115.700 -0.794 0.000 2.685 100 S HA 0.930 5.395 4.470 -0.009 0.000 0.282 100 S C -1.269 172.782 174.600 -0.915 0.000 1.159 100 S CA -0.670 57.098 58.200 -0.720 0.000 0.833 100 S CB 1.570 64.607 63.200 -0.271 0.000 1.151 100 S HN 1.256 nan 8.310 nan 0.000 0.485 101 A N 0.752 123.189 122.820 -0.638 0.000 2.374 101 A HA 0.731 5.045 4.320 -0.009 0.000 0.305 101 A C -0.823 176.507 177.584 -0.423 0.000 1.053 101 A CA -0.690 50.913 52.037 -0.723 0.000 0.726 101 A CB 0.984 19.460 19.000 -0.873 0.000 1.229 101 A HN 0.805 nan 8.150 nan 0.000 0.431 102 D N 0.902 121.067 120.400 -0.391 0.000 2.539 102 D HA 0.287 4.921 4.640 -0.009 0.000 0.276 102 D C 1.001 177.136 176.300 -0.276 0.000 1.206 102 D CA -0.010 53.836 54.000 -0.257 0.000 1.081 102 D CB 1.158 41.857 40.800 -0.168 0.000 1.142 102 D HN 0.480 nan 8.370 nan 0.000 0.595 103 T N 0.144 114.579 114.554 -0.199 0.000 2.737 103 T HA -0.113 4.231 4.350 -0.009 0.000 0.269 103 T C 1.736 176.317 174.700 -0.199 0.000 1.040 103 T CA 1.148 63.152 62.100 -0.160 0.000 1.142 103 T CB 0.073 68.875 68.868 -0.111 0.000 0.861 103 T HN 0.247 nan 8.240 nan 0.000 0.456 104 L N -1.275 119.750 121.223 -0.330 0.000 2.638 104 L HA 0.451 4.785 4.340 -0.009 0.000 0.195 104 L C 1.164 177.416 176.870 -1.031 0.000 1.065 104 L CA -0.082 54.479 54.840 -0.465 0.000 0.859 104 L CB -0.145 41.664 42.059 -0.417 0.000 1.269 104 L HN 0.114 nan 8.230 nan 0.000 0.484 105 A N -0.031 121.971 122.820 -1.363 0.000 2.425 105 A HA 0.322 4.637 4.320 -0.009 0.000 0.249 105 A C -0.704 176.240 177.584 -1.068 0.000 1.084 105 A CA 0.100 50.986 52.037 -1.919 0.000 0.781 105 A CB -0.110 18.247 19.000 -1.072 0.000 1.019 105 A HN 0.366 nan 8.150 nan 0.000 0.490 106 H N 0.796 119.144 119.070 -1.203 0.000 2.621 106 H HA 0.477 5.027 4.556 -0.010 0.000 0.360 106 H C -0.965 173.967 175.328 -0.659 0.000 1.163 106 H CA -0.702 54.942 56.048 -0.673 0.000 1.194 106 H CB 1.608 31.237 29.762 -0.223 0.000 1.649 106 H HN 0.766 nan 8.280 nan 0.000 0.532 107 H N 1.682 120.659 119.070 -0.155 0.000 2.589 107 H HA 0.099 4.649 4.556 -0.010 0.000 0.351 107 H C 0.048 175.309 175.328 -0.112 0.000 1.074 107 H CA -0.729 55.255 56.048 -0.106 0.000 1.203 107 H CB 1.537 31.195 29.762 -0.173 0.000 1.558 107 H HN 0.738 nan 8.280 nan 0.000 0.522 108 N N 1.723 120.417 118.700 -0.010 0.000 2.738 108 N HA -0.186 4.548 4.740 -0.009 0.000 0.249 108 N C -0.596 174.747 175.510 -0.279 0.000 1.047 108 N CA 0.576 53.425 53.050 -0.335 0.000 0.707 108 N CB -0.795 37.314 38.487 -0.630 0.000 0.937 108 N HN 0.640 nan 8.380 nan 0.000 0.545 109 D N 1.218 121.557 120.400 -0.101 0.000 2.551 109 D HA 0.394 5.029 4.640 -0.009 0.000 0.223 109 D C 0.037 176.236 176.300 -0.168 0.000 1.144 109 D CA 0.158 54.189 54.000 0.052 0.000 1.025 109 D CB -0.166 40.768 40.800 0.224 0.000 1.085 109 D HN 0.444 nan 8.370 nan 0.000 0.506 110 I N 0.970 121.365 120.570 -0.293 0.000 2.680 110 I HA 0.580 4.744 4.170 -0.009 0.000 0.291 110 I C -1.775 174.221 176.117 -0.202 0.000 1.244 110 I CA -0.577 60.525 61.300 -0.330 0.000 1.042 110 I CB 1.653 39.234 38.000 -0.699 0.000 1.277 110 I HN 0.211 nan 8.210 nan 0.000 0.423 111 A N 7.462 130.301 122.820 0.032 0.000 2.515 111 A HA 0.855 5.169 4.320 -0.009 0.000 0.298 111 A C -1.973 175.738 177.584 0.212 0.000 1.059 111 A CA -0.504 51.635 52.037 0.170 0.000 0.698 111 A CB 1.827 20.909 19.000 0.137 0.000 1.289 111 A HN 0.613 nan 8.150 nan 0.000 0.404 112 L N 1.031 122.387 121.223 0.222 0.000 2.346 112 L HA 0.639 4.973 4.340 -0.009 0.000 0.274 112 L C -1.274 175.688 176.870 0.153 0.000 1.007 112 L CA -0.694 54.274 54.840 0.212 0.000 0.818 112 L CB 1.896 44.057 42.059 0.169 0.000 1.284 112 L HN 0.567 nan 8.230 nan 0.000 0.424 113 L N 3.409 124.692 121.223 0.100 0.000 2.388 113 L HA 0.379 4.713 4.340 -0.009 0.000 0.267 113 L C -0.167 176.560 176.870 -0.238 0.000 0.995 113 L CA -0.136 54.628 54.840 -0.126 0.000 0.864 113 L CB 1.401 43.292 42.059 -0.280 0.000 1.216 113 L HN 0.387 nan 8.230 nan 0.000 0.430 114 K N 4.582 124.658 120.400 -0.541 0.000 2.349 114 K HA 0.480 4.795 4.320 -0.009 0.000 0.288 114 K C -0.261 176.019 176.600 -0.534 0.000 1.058 114 K CA -0.357 55.323 56.287 -1.012 0.000 0.953 114 K CB 0.558 32.209 32.500 -1.415 0.000 0.997 114 K HN 0.639 nan 8.250 nan 0.000 0.477 115 I N 2.027 122.304 120.570 -0.488 0.000 2.566 115 I HA 0.553 4.717 4.170 -0.009 0.000 0.303 115 I C -0.392 175.612 176.117 -0.189 0.000 0.983 115 I CA -0.943 60.161 61.300 -0.327 0.000 1.235 115 I CB 1.494 39.155 38.000 -0.565 0.000 1.386 115 I HN 0.653 nan 8.210 nan 0.000 0.494 116 R N 2.545 123.069 120.500 0.041 0.000 2.710 116 R HA 0.589 4.923 4.340 -0.009 0.000 0.270 116 R C -0.928 175.534 176.300 0.270 0.000 1.021 116 R CA -0.744 55.445 56.100 0.150 0.000 0.889 116 R CB 1.331 31.633 30.300 0.003 0.000 1.243 116 R HN 0.832 nan 8.270 nan 0.000 0.464 117 S N 0.433 116.222 115.700 0.149 0.000 2.655 117 S HA 0.218 4.682 4.470 -0.009 0.000 0.265 117 S C 0.621 175.183 174.600 -0.064 0.000 1.240 117 S CA -0.851 57.304 58.200 -0.075 0.000 0.986 117 S CB 1.110 64.227 63.200 -0.137 0.000 0.985 117 S HN 0.654 nan 8.310 nan 0.000 0.562 118 K N 0.496 120.833 120.400 -0.104 0.000 2.280 118 K HA -0.031 4.284 4.320 -0.009 0.000 0.202 118 K C 1.367 177.936 176.600 -0.052 0.000 1.047 118 K CA 1.206 57.450 56.287 -0.072 0.000 0.942 118 K CB -0.407 32.045 32.500 -0.079 0.000 0.739 118 K HN 0.664 nan 8.250 nan 0.000 0.457 119 E N -0.953 119.215 120.200 -0.054 0.000 2.478 119 E HA 0.052 4.396 4.350 -0.009 0.000 0.194 119 E C 0.866 177.452 176.600 -0.024 0.000 1.045 119 E CA 0.568 56.946 56.400 -0.037 0.000 0.868 119 E CB 0.467 30.145 29.700 -0.037 0.000 0.885 119 E HN 0.424 nan 8.360 nan 0.000 0.505 120 G N 0.674 109.462 108.800 -0.019 0.000 2.168 120 G HA2 -0.240 3.714 3.960 -0.009 0.000 0.197 120 G HA3 -0.240 3.714 3.960 -0.009 0.000 0.197 120 G C 0.071 174.972 174.900 0.002 0.000 0.997 120 G CA -0.326 44.767 45.100 -0.011 0.000 0.658 120 G HN 0.132 nan 8.290 nan 0.000 0.513 121 R N -0.759 119.754 120.500 0.022 0.000 2.643 121 R HA 0.716 5.050 4.340 -0.009 0.000 0.272 121 R C 0.466 176.830 176.300 0.107 0.000 0.995 121 R CA -0.261 55.866 56.100 0.045 0.000 1.032 121 R CB 1.081 31.405 30.300 0.042 0.000 1.126 121 R HN 0.205 nan 8.270 nan 0.000 0.505 122 c N 0.596 119.243 118.600 0.078 0.000 2.517 122 c HA 0.525 5.090 4.570 -0.009 0.000 0.357 122 c C 1.034 175.230 174.090 0.177 0.000 1.485 122 c CA -0.629 55.737 56.329 0.063 0.000 2.148 122 c CB 0.631 43.122 42.510 -0.032 0.000 2.019 122 c HN 0.856 nan 8.230 nan 0.000 0.576 123 A N 0.594 123.467 122.820 0.087 0.000 2.483 123 A HA 0.392 4.706 4.320 -0.009 0.000 0.238 123 A C -0.121 177.551 177.584 0.147 0.000 1.070 123 A CA 0.265 52.421 52.037 0.198 0.000 0.770 123 A CB 0.003 19.018 19.000 0.026 0.000 1.008 123 A HN 0.815 nan 8.150 nan 0.000 0.497 124 Q N 2.180 122.078 119.800 0.163 0.000 2.431 124 Q HA 0.465 4.799 4.340 -0.009 0.000 0.249 124 Q C -2.606 173.453 176.000 0.098 0.000 1.025 124 Q CA -1.700 54.166 55.803 0.105 0.000 0.835 124 Q CB 0.553 29.342 28.738 0.085 0.000 1.207 124 Q HN 0.495 nan 8.270 nan 0.000 0.490 125 P HA -0.026 nan 4.420 nan 0.000 0.261 125 P C -1.072 176.273 177.300 0.075 0.000 1.165 125 P CA 0.527 63.677 63.100 0.084 0.000 0.759 125 P CB 0.692 32.437 31.700 0.075 0.000 0.772 126 S N 1.804 117.550 115.700 0.077 0.000 2.843 126 S HA 0.403 4.867 4.470 -0.009 0.000 0.301 126 S C 0.881 175.517 174.600 0.060 0.000 1.206 126 S CA -0.949 57.290 58.200 0.064 0.000 0.875 126 S CB 1.259 64.496 63.200 0.062 0.000 1.248 126 S HN 0.314 nan 8.310 nan 0.000 0.555 127 R N 0.275 120.804 120.500 0.049 0.000 2.148 127 R HA -0.021 4.314 4.340 -0.009 0.000 0.227 127 R C 1.551 177.873 176.300 0.037 0.000 1.103 127 R CA 1.990 58.115 56.100 0.041 0.000 0.983 127 R CB -0.612 29.707 30.300 0.032 0.000 0.874 127 R HN 0.863 nan 8.270 nan 0.000 0.451 128 T N -2.877 111.702 114.554 0.043 0.000 3.054 128 T HA 0.322 4.666 4.350 -0.009 0.000 0.255 128 T C 0.690 175.422 174.700 0.053 0.000 1.035 128 T CA -0.237 61.885 62.100 0.036 0.000 0.941 128 T CB 0.324 69.221 68.868 0.048 0.000 1.026 128 T HN -0.001 nan 8.240 nan 0.000 0.533 129 I N 2.052 122.668 120.570 0.076 0.000 2.476 129 I HA 0.461 4.625 4.170 -0.009 0.000 0.281 129 I C -1.037 175.149 176.117 0.116 0.000 1.040 129 I CA -0.680 60.683 61.300 0.105 0.000 1.094 129 I CB 1.571 39.649 38.000 0.130 0.000 1.219 129 I HN 0.035 nan 8.210 nan 0.000 0.450 130 Q N 3.297 123.186 119.800 0.148 0.000 2.456 130 Q HA 0.458 4.792 4.340 -0.009 0.000 0.284 130 Q C -0.410 175.742 176.000 0.253 0.000 1.061 130 Q CA -0.681 55.234 55.803 0.187 0.000 0.799 130 Q CB 2.948 31.813 28.738 0.211 0.000 1.445 130 Q HN 0.737 nan 8.270 nan 0.000 0.411 131 T N -1.838 112.836 114.554 0.201 0.000 2.816 131 T HA 0.674 5.018 4.350 -0.009 0.000 0.282 131 T C 0.057 174.864 174.700 0.178 0.000 0.993 131 T CA -0.580 61.630 62.100 0.184 0.000 0.994 131 T CB 0.756 69.685 68.868 0.103 0.000 1.025 131 T HN 0.444 nan 8.240 nan 0.000 0.529 132 I N 0.128 120.726 120.570 0.047 0.000 2.436 132 I HA 0.569 4.733 4.170 -0.009 0.000 0.289 132 I C 0.389 176.417 176.117 -0.148 0.000 1.010 132 I CA -0.916 60.250 61.300 -0.223 0.000 1.098 132 I CB 0.117 37.727 38.000 -0.650 0.000 1.266 132 I HN 1.225 nan 8.210 nan 0.000 0.434 133 C N 7.602 126.815 119.300 -0.145 0.000 2.653 133 C HA 0.459 4.913 4.460 -0.009 0.000 0.421 133 C C 0.540 175.478 174.990 -0.087 0.000 1.334 133 C CA -0.115 58.850 59.018 -0.088 0.000 1.885 133 C CB -0.902 26.790 27.740 -0.079 0.000 2.645 133 C HN 0.774 nan 8.230 nan 0.000 0.601 134 L N 6.095 127.288 121.223 -0.051 0.000 2.453 134 L HA 0.408 4.743 4.340 -0.009 0.000 0.261 134 L C -1.247 175.600 176.870 -0.038 0.000 1.179 134 L CA -1.091 53.727 54.840 -0.036 0.000 0.813 134 L CB 0.541 42.590 42.059 -0.015 0.000 1.110 134 L HN 0.679 nan 8.230 nan 0.000 0.466 135 P HA 0.115 nan 4.420 nan 0.000 0.274 135 P C -1.101 176.176 177.300 -0.038 0.000 1.246 135 P CA -0.475 62.606 63.100 -0.032 0.000 0.795 135 P CB 0.972 32.660 31.700 -0.020 0.000 1.006 136 S N 0.629 116.303 115.700 -0.042 0.000 2.654 136 S HA 0.462 4.926 4.470 -0.009 0.000 0.283 136 S C 0.703 175.244 174.600 -0.099 0.000 1.180 136 S CA -0.991 57.175 58.200 -0.057 0.000 1.021 136 S CB 0.511 63.692 63.200 -0.032 0.000 1.018 136 S HN 0.335 nan 8.310 nan 0.000 0.532 137 M N 2.117 121.616 119.600 -0.169 0.000 2.251 137 M HA 0.067 4.541 4.480 -0.009 0.000 0.343 137 M C -0.481 175.621 176.300 -0.330 0.000 1.245 137 M CA 0.719 55.765 55.300 -0.422 0.000 1.061 137 M CB -0.977 31.286 32.600 -0.561 0.000 1.723 137 M HN 0.895 nan 8.290 nan 0.000 0.449 138 Y N 0.089 120.391 120.300 0.003 0.000 4.079 138 Y HA -0.274 4.269 4.550 -0.012 0.000 0.223 138 Y C 0.320 176.222 175.900 0.003 0.000 1.155 138 Y CA 0.651 58.754 58.100 0.005 0.000 1.805 138 Y CB -2.563 35.897 38.460 0.000 0.000 1.571 138 Y HN 0.785 nan 8.280 nan 0.000 0.654 139 N N 0.972 119.705 118.700 0.056 0.000 2.752 139 N HA 0.218 4.952 4.740 -0.009 0.000 0.260 139 N C -1.319 174.201 175.510 0.018 0.000 1.562 139 N CA -0.371 52.706 53.050 0.045 0.000 0.788 139 N CB 0.580 39.086 38.487 0.031 0.000 1.192 139 N HN 0.137 nan 8.380 nan 0.000 0.503 140 D N 0.751 121.165 120.400 0.024 0.000 2.387 140 D HA 0.438 5.073 4.640 -0.009 0.000 0.255 140 D C -2.079 174.222 176.300 0.001 0.000 1.081 140 D CA -1.135 52.872 54.000 0.012 0.000 0.994 140 D CB 0.986 41.802 40.800 0.027 0.000 1.127 140 D HN 0.310 nan 8.370 nan 0.000 0.513 141 P HA 0.102 nan 4.420 nan 0.000 0.274 141 P C -0.258 177.025 177.300 -0.029 0.000 1.246 141 P CA -0.417 62.665 63.100 -0.029 0.000 0.795 141 P CB 0.433 32.111 31.700 -0.037 0.000 1.006 142 Q N 1.516 121.271 119.800 -0.075 0.000 2.354 142 Q HA 0.214 4.548 4.340 -0.009 0.000 0.244 142 Q C -0.263 175.665 176.000 -0.120 0.000 0.969 142 Q CA -0.623 55.094 55.803 -0.143 0.000 0.885 142 Q CB 0.039 28.614 28.738 -0.270 0.000 1.241 142 Q HN 0.400 nan 8.270 nan 0.000 0.461 143 F N -0.210 119.736 119.950 -0.006 0.000 2.607 143 F HA 0.381 4.903 4.527 -0.010 0.000 0.374 143 F C 1.204 176.991 175.800 -0.021 0.000 1.104 143 F CA 0.466 58.459 58.000 -0.011 0.000 1.296 143 F CB -0.047 38.950 39.000 -0.004 0.000 1.085 143 F HN 0.885 nan 8.300 nan 0.000 0.584 144 G N 1.724 110.652 108.800 0.213 0.000 2.195 144 G HA2 -0.246 3.708 3.960 -0.009 0.000 0.224 144 G HA3 -0.246 3.708 3.960 -0.009 0.000 0.224 144 G C 0.303 175.209 174.900 0.010 0.000 0.990 144 G CA -0.112 45.053 45.100 0.109 0.000 0.639 144 G HN 0.976 nan 8.290 nan 0.000 0.514 145 T N 2.119 116.664 114.554 -0.014 0.000 2.934 145 T HA 0.424 4.768 4.350 -0.009 0.000 0.306 145 T C 0.715 175.394 174.700 -0.035 0.000 1.042 145 T CA 0.970 63.049 62.100 -0.036 0.000 1.145 145 T CB 1.090 69.931 68.868 -0.045 0.000 0.982 145 T HN 0.298 nan 8.240 nan 0.000 0.544 146 S N 2.045 117.721 115.700 -0.040 0.000 2.489 146 S HA 0.423 4.887 4.470 -0.009 0.000 0.277 146 S C 0.017 174.588 174.600 -0.049 0.000 1.230 146 S CA -0.763 57.410 58.200 -0.044 0.000 1.053 146 S CB 0.052 63.229 63.200 -0.038 0.000 0.955 146 S HN 0.782 nan 8.310 nan 0.000 0.488 147 c N 2.358 120.922 118.600 -0.061 0.000 2.971 147 c HA 0.671 5.235 4.570 -0.009 0.000 0.310 147 c C -0.126 173.933 174.090 -0.051 0.000 1.285 147 c CA -1.098 55.192 56.329 -0.065 0.000 1.593 147 c CB 1.460 43.907 42.510 -0.105 0.000 2.076 147 c HN 0.950 nan 8.230 nan 0.000 0.472 148 E N 1.210 121.397 120.200 -0.022 0.000 2.221 148 E HA 0.826 5.170 4.350 -0.009 0.000 0.268 148 E C -1.185 175.428 176.600 0.022 0.000 0.933 148 E CA -0.553 55.849 56.400 0.003 0.000 0.809 148 E CB 1.519 31.242 29.700 0.039 0.000 1.190 148 E HN 0.714 nan 8.360 nan 0.000 0.406 149 I N -1.409 119.178 120.570 0.028 0.000 2.689 149 I HA 0.648 4.813 4.170 -0.009 0.000 0.299 149 I C -1.087 175.030 176.117 0.000 0.000 1.059 149 I CA -0.768 60.572 61.300 0.066 0.000 1.055 149 I CB 2.518 40.590 38.000 0.119 0.000 1.243 149 I HN 0.495 nan 8.210 nan 0.000 0.425 150 T N 2.362 116.897 114.554 -0.032 0.000 2.933 150 T HA 0.880 5.224 4.350 -0.009 0.000 0.305 150 T C -0.235 174.242 174.700 -0.372 0.000 1.092 150 T CA -0.839 61.107 62.100 -0.256 0.000 1.008 150 T CB 1.865 70.479 68.868 -0.423 0.000 1.102 150 T HN 1.271 nan 8.240 nan 0.000 0.469 151 G N 0.128 108.618 108.800 -0.517 0.000 2.368 151 G HA2 0.479 4.433 3.960 -0.009 0.000 0.293 151 G HA3 0.479 4.433 3.960 -0.009 0.000 0.293 151 G C -1.105 173.518 174.900 -0.461 0.000 1.467 151 G CA -0.803 44.042 45.100 -0.424 0.000 0.804 151 G HN 0.508 nan 8.290 nan 0.000 0.535 152 F N 1.606 121.415 119.950 -0.234 0.000 2.664 152 F HA 0.337 4.858 4.527 -0.010 0.000 0.301 152 F C 1.927 177.496 175.800 -0.384 0.000 1.126 152 F CA 0.314 58.096 58.000 -0.362 0.000 1.373 152 F CB 0.339 38.893 39.000 -0.744 0.000 1.042 152 F HN 0.612 nan 8.300 nan 0.000 0.535 153 G N 0.297 109.009 108.800 -0.147 0.000 2.631 153 G HA2 0.071 4.026 3.960 -0.009 0.000 0.271 153 G HA3 0.071 4.026 3.960 -0.009 0.000 0.271 153 G C -0.064 174.900 174.900 0.108 0.000 1.302 153 G CA -0.705 44.317 45.100 -0.130 0.000 1.002 153 G HN 0.138 nan 8.290 nan 0.000 0.519 154 K N -0.091 120.464 120.400 0.258 0.000 2.448 154 K HA 0.047 4.362 4.320 -0.009 0.000 0.278 154 K C 1.032 177.699 176.600 0.113 0.000 1.009 154 K CA 0.271 56.703 56.287 0.241 0.000 0.995 154 K CB 1.054 33.686 32.500 0.220 0.000 0.917 154 K HN 0.570 nan 8.250 nan 0.000 0.481 155 E N 1.471 121.723 120.200 0.086 0.000 2.385 155 E HA -0.062 4.282 4.350 -0.009 0.000 0.194 155 E C -0.078 176.543 176.600 0.035 0.000 1.013 155 E CA 0.614 57.033 56.400 0.032 0.000 0.866 155 E CB 0.448 30.165 29.700 0.028 0.000 0.832 155 E HN 0.371 nan 8.360 nan 0.000 0.500 156 Q N -0.839 118.994 119.800 0.055 0.000 2.340 156 Q HA 0.238 4.573 4.340 -0.009 0.000 0.276 156 Q C 0.195 176.235 176.000 0.067 0.000 1.048 156 Q CA -0.243 55.591 55.803 0.053 0.000 0.832 156 Q CB 2.017 30.783 28.738 0.047 0.000 1.373 156 Q HN -0.099 nan 8.270 nan 0.000 0.409 157 S N 0.234 115.972 115.700 0.064 0.000 2.419 157 S HA -0.142 4.323 4.470 -0.009 0.000 0.235 157 S C 1.486 176.130 174.600 0.073 0.000 1.019 157 S CA 2.046 60.289 58.200 0.071 0.000 0.982 157 S CB -0.062 63.174 63.200 0.060 0.000 0.789 157 S HN 0.805 nan 8.310 nan 0.000 0.490 158 T N -0.671 113.924 114.554 0.068 0.000 3.129 158 T HA 0.108 4.452 4.350 -0.009 0.000 0.251 158 T C 0.128 174.890 174.700 0.103 0.000 1.117 158 T CA -0.197 61.949 62.100 0.077 0.000 1.034 158 T CB -0.200 68.707 68.868 0.065 0.000 0.968 158 T HN 0.042 nan 8.240 nan 0.000 0.526 159 D N 1.974 122.427 120.400 0.088 0.000 2.382 159 D HA 0.123 4.758 4.640 -0.009 0.000 0.240 159 D C 0.561 176.928 176.300 0.112 0.000 1.146 159 D CA -0.199 53.847 54.000 0.076 0.000 0.897 159 D CB 0.527 41.337 40.800 0.015 0.000 1.197 159 D HN 0.560 nan 8.370 nan 0.000 0.432 160 Y N -0.818 119.470 120.300 -0.019 0.000 2.481 160 Y HA 0.417 4.962 4.550 -0.010 0.000 0.247 160 Y C -0.297 175.518 175.900 -0.140 0.000 1.151 160 Y CA -0.555 57.506 58.100 -0.065 0.000 1.238 160 Y CB -0.040 38.390 38.460 -0.050 0.000 1.179 160 Y HN 0.052 nan 8.280 nan 0.000 0.524 161 L N 0.839 121.729 121.223 -0.555 0.000 2.342 161 L HA 0.475 4.809 4.340 -0.009 0.000 0.271 161 L C -0.970 175.788 176.870 -0.188 0.000 1.008 161 L CA -1.244 53.324 54.840 -0.453 0.000 0.818 161 L CB 1.773 43.528 42.059 -0.506 0.000 1.296 161 L HN 0.015 nan 8.230 nan 0.000 0.427 162 Y N 1.342 121.618 120.300 -0.041 0.000 2.301 162 Y HA 0.306 4.851 4.550 -0.009 0.000 0.325 162 Y C -1.635 174.277 175.900 0.020 0.000 1.203 162 Y CA -2.215 55.891 58.100 0.011 0.000 1.255 162 Y CB 0.624 39.103 38.460 0.031 0.000 1.232 162 Y HN 0.365 nan 8.280 nan 0.000 0.501 163 P HA -0.069 nan 4.420 nan 0.000 0.268 163 P C -0.076 177.344 177.300 0.201 0.000 1.208 163 P CA 0.065 63.290 63.100 0.210 0.000 0.777 163 P CB 1.238 33.125 31.700 0.311 0.000 0.875 164 E N 0.502 120.768 120.200 0.110 0.000 2.435 164 E HA -0.090 4.254 4.350 -0.009 0.000 0.195 164 E C 0.782 177.462 176.600 0.133 0.000 1.029 164 E CA 0.896 57.339 56.400 0.071 0.000 0.865 164 E CB 0.117 29.812 29.700 -0.008 0.000 0.833 164 E HN 0.433 nan 8.360 nan 0.000 0.510 168 K N 3.631 123.803 120.400 -0.380 0.000 2.340 168 K HA 0.906 5.221 4.320 -0.009 0.000 0.244 168 K C -1.112 175.300 176.600 -0.314 0.000 0.973 168 K CA -0.976 55.130 56.287 -0.302 0.000 0.828 168 K CB 2.339 34.638 32.500 -0.335 0.000 1.226 168 K HN 0.614 nan 8.250 nan 0.000 0.437 169 M N -1.130 118.327 119.600 -0.238 0.000 2.550 169 M HA 0.581 5.055 4.480 -0.009 0.000 0.292 169 M C -0.798 175.420 176.300 -0.136 0.000 1.221 169 M CA -0.222 54.973 55.300 -0.174 0.000 0.873 169 M CB 2.082 34.600 32.600 -0.137 0.000 1.727 169 M HN 0.499 nan 8.290 nan 0.000 0.459 170 T N 0.551 115.050 114.554 -0.091 0.000 2.754 170 T HA 0.867 5.212 4.350 -0.009 0.000 0.296 170 T C -1.830 172.844 174.700 -0.043 0.000 1.205 170 T CA -0.534 61.525 62.100 -0.069 0.000 1.009 170 T CB 1.597 70.426 68.868 -0.064 0.000 1.368 170 T HN 0.756 nan 8.240 nan 0.000 0.509 171 V N 2.479 122.368 119.914 -0.042 0.000 2.604 171 V HA 0.796 4.910 4.120 -0.009 0.000 0.305 171 V C -0.135 175.934 176.094 -0.043 0.000 1.043 171 V CA -0.550 61.727 62.300 -0.038 0.000 0.888 171 V CB 1.439 33.241 31.823 -0.036 0.000 0.995 171 V HN 0.867 nan 8.190 nan 0.000 0.429 172 V N 2.168 122.055 119.914 -0.046 0.000 3.102 172 V HA 0.751 4.866 4.120 -0.009 0.000 0.312 172 V C -0.823 175.233 176.094 -0.063 0.000 1.135 172 V CA -1.134 61.135 62.300 -0.052 0.000 1.022 172 V CB 2.270 34.083 31.823 -0.017 0.000 1.056 172 V HN 0.775 nan 8.190 nan 0.000 0.436 173 K N 1.947 122.308 120.400 -0.066 0.000 2.207 173 K HA 0.675 4.989 4.320 -0.009 0.000 0.255 173 K C -0.880 175.706 176.600 -0.025 0.000 0.941 173 K CA -0.700 55.558 56.287 -0.048 0.000 0.825 173 K CB 2.054 34.529 32.500 -0.042 0.000 1.119 173 K HN 0.652 nan 8.250 nan 0.000 0.430 174 L N 3.455 124.672 121.223 -0.010 0.000 2.485 174 L HA 0.160 4.494 4.340 -0.009 0.000 0.275 174 L C 0.087 177.006 176.870 0.080 0.000 1.207 174 L CA 0.302 55.157 54.840 0.024 0.000 0.855 174 L CB 0.026 42.102 42.059 0.028 0.000 1.114 174 L HN 0.458 nan 8.230 nan 0.000 0.485 175 I N 1.538 122.159 120.570 0.085 0.000 2.465 175 I HA 0.188 4.353 4.170 -0.009 0.000 0.291 175 I C 0.302 176.444 176.117 0.042 0.000 1.014 175 I CA -0.395 60.939 61.300 0.058 0.000 1.093 175 I CB 2.226 40.267 38.000 0.068 0.000 1.267 175 I HN 0.708 nan 8.210 nan 0.000 0.431 176 S N 4.232 119.886 115.700 -0.076 0.000 2.584 176 S HA 0.058 4.523 4.470 -0.009 0.000 0.270 176 S C 1.239 175.845 174.600 0.010 0.000 1.346 176 S CA -0.197 57.975 58.200 -0.046 0.000 1.018 176 S CB 0.741 63.743 63.200 -0.331 0.000 0.899 176 S HN 0.774 nan 8.310 nan 0.000 0.542 177 H N 1.449 120.512 119.070 -0.012 0.000 2.353 177 H HA -0.157 4.394 4.556 -0.009 0.000 0.298 177 H C 2.235 177.544 175.328 -0.032 0.000 1.103 177 H CA 2.113 58.165 56.048 0.007 0.000 1.293 177 H CB 0.025 29.805 29.762 0.030 0.000 1.372 177 H HN 0.592 nan 8.280 nan 0.000 0.501 178 R N 1.050 121.519 120.500 -0.052 0.000 2.083 178 R HA -0.137 4.198 4.340 -0.009 0.000 0.237 178 R C 2.458 178.632 176.300 -0.211 0.000 1.137 178 R CA 1.994 58.009 56.100 -0.141 0.000 0.951 178 R CB -0.522 29.714 30.300 -0.107 0.000 0.851 178 R HN 0.555 nan 8.270 nan 0.000 0.434 179 E N -1.350 118.691 120.200 -0.265 0.000 2.106 179 E HA -0.176 4.169 4.350 -0.009 0.000 0.192 179 E C 1.724 178.063 176.600 -0.434 0.000 0.984 179 E CA 1.307 57.477 56.400 -0.383 0.000 0.806 179 E CB -0.239 29.195 29.700 -0.442 0.000 0.750 179 E HN 0.384 nan 8.360 nan 0.000 0.458 180 c N 0.959 119.410 118.600 -0.248 0.000 2.468 180 c HA 0.084 4.648 4.570 -0.009 0.000 0.277 180 c C 2.238 176.327 174.090 -0.001 0.000 1.400 180 c CA 0.332 56.612 56.329 -0.082 0.000 1.770 180 c CB -0.751 41.812 42.510 0.088 0.000 1.905 180 c HN 0.461 nan 8.230 nan 0.000 0.519 181 Q N 0.199 119.915 119.800 -0.140 0.000 2.482 181 Q HA 0.033 4.368 4.340 -0.009 0.000 0.209 181 Q C 0.437 176.404 176.000 -0.055 0.000 0.961 181 Q CA 0.466 56.198 55.803 -0.118 0.000 0.945 181 Q CB 0.024 28.587 28.738 -0.292 0.000 1.012 181 Q HN 0.688 nan 8.270 nan 0.000 0.515 182 Q N 0.619 120.385 119.800 -0.056 0.000 2.417 182 Q HA 0.041 4.375 4.340 -0.009 0.000 0.241 182 Q C -1.415 174.621 176.000 0.060 0.000 1.008 182 Q CA -1.572 54.225 55.803 -0.010 0.000 0.901 182 Q CB 0.090 28.811 28.738 -0.027 0.000 1.259 182 Q HN 0.024 nan 8.270 nan 0.000 0.489 183 P HA -0.191 nan 4.420 nan 0.000 0.216 183 P C 0.467 177.698 177.300 -0.115 0.000 1.153 183 P CA 1.769 64.830 63.100 -0.066 0.000 0.858 183 P CB 0.174 31.791 31.700 -0.138 0.000 0.789 184 H N -3.419 115.689 119.070 0.062 0.000 2.551 184 H HA 0.080 4.630 4.556 -0.010 0.000 0.266 184 H C 1.335 176.572 175.328 -0.152 0.000 0.964 184 H CA 0.434 56.465 56.048 -0.028 0.000 1.180 184 H CB -0.136 29.600 29.762 -0.043 0.000 1.408 184 H HN 0.152 nan 8.280 nan 0.000 0.563 185 Y N -1.237 119.005 120.300 -0.096 0.000 2.976 185 Y HA -0.005 4.539 4.550 -0.009 0.000 0.214 185 Y C 0.831 176.504 175.900 -0.377 0.000 0.927 185 Y CA 0.575 58.484 58.100 -0.319 0.000 1.000 185 Y CB -0.265 38.067 38.460 -0.213 0.000 1.069 185 Y HN 0.003 nan 8.280 nan 0.000 0.462 186 Y N -0.060 120.385 120.300 0.241 0.000 2.588 186 Y HA 0.404 4.949 4.550 -0.009 0.000 0.247 186 Y C 1.061 177.036 175.900 0.124 0.000 1.157 186 Y CA -0.337 57.874 58.100 0.185 0.000 1.215 186 Y CB 0.359 38.978 38.460 0.264 0.000 1.245 186 Y HN 0.529 nan 8.280 nan 0.000 0.534 187 G N 0.491 109.400 108.800 0.182 0.000 2.578 187 G HA2 -0.334 3.620 3.960 -0.009 0.000 0.275 187 G HA3 -0.334 3.620 3.960 -0.009 0.000 0.275 187 G C 1.168 176.124 174.900 0.095 0.000 1.271 187 G CA 0.389 45.549 45.100 0.100 0.000 0.941 187 G HN 0.209 nan 8.290 nan 0.000 0.564 188 S N 0.662 116.406 115.700 0.074 0.000 2.603 188 S HA 0.058 4.522 4.470 -0.009 0.000 0.229 188 S C 1.819 176.494 174.600 0.125 0.000 0.972 188 S CA 1.509 59.756 58.200 0.079 0.000 0.935 188 S CB -0.095 63.139 63.200 0.056 0.000 0.769 188 S HN 0.563 nan 8.310 nan 0.000 0.536 189 E N 0.558 120.852 120.200 0.157 0.000 2.274 189 E HA -0.000 4.344 4.350 -0.009 0.000 0.194 189 E C 0.477 177.226 176.600 0.248 0.000 0.996 189 E CA 0.328 56.820 56.400 0.153 0.000 0.840 189 E CB 0.209 29.977 29.700 0.113 0.000 0.772 189 E HN 0.213 nan 8.360 nan 0.000 0.491 190 V N 1.924 122.028 119.914 0.317 0.000 2.439 190 V HA 0.178 4.293 4.120 -0.009 0.000 0.282 190 V C 0.144 176.451 176.094 0.355 0.000 1.039 190 V CA -0.298 62.225 62.300 0.371 0.000 0.913 190 V CB 1.349 33.372 31.823 0.333 0.000 0.983 190 V HN 0.202 nan 8.190 nan 0.000 0.460 191 T N 1.997 116.749 114.554 0.331 0.000 2.910 191 T HA 0.312 4.656 4.350 -0.009 0.000 0.279 191 T C 1.130 175.909 174.700 0.132 0.000 0.989 191 T CA 0.206 62.471 62.100 0.275 0.000 0.968 191 T CB 1.278 70.246 68.868 0.166 0.000 1.135 191 T HN 0.846 nan 8.240 nan 0.000 0.562 192 T N -2.328 112.158 114.554 -0.115 0.000 3.160 192 T HA 0.154 4.498 4.350 -0.009 0.000 0.257 192 T C 1.308 175.911 174.700 -0.161 0.000 1.147 192 T CA 0.271 62.170 62.100 -0.335 0.000 1.064 192 T CB -0.362 68.309 68.868 -0.328 0.000 0.949 192 T HN 0.635 nan 8.240 nan 0.000 0.526 193 K N 0.342 120.678 120.400 -0.106 0.000 2.444 193 K HA 0.311 4.625 4.320 -0.009 0.000 0.193 193 K C 0.208 176.850 176.600 0.069 0.000 1.024 193 K CA 0.304 56.518 56.287 -0.121 0.000 1.077 193 K CB 0.017 32.404 32.500 -0.189 0.000 0.833 193 K HN 0.478 nan 8.250 nan 0.000 0.517 194 M N 1.028 120.683 119.600 0.092 0.000 2.464 194 M HA 0.377 4.851 4.480 -0.009 0.000 0.308 194 M C -0.980 175.391 176.300 0.119 0.000 1.127 194 M CA -0.697 54.681 55.300 0.130 0.000 0.913 194 M CB 2.350 35.042 32.600 0.154 0.000 1.689 194 M HN -0.186 nan 8.290 nan 0.000 0.445 195 L N 1.546 122.842 121.223 0.123 0.000 2.329 195 L HA 0.588 4.922 4.340 -0.009 0.000 0.279 195 L C -1.020 175.943 176.870 0.155 0.000 1.014 195 L CA -0.773 54.144 54.840 0.129 0.000 0.814 195 L CB 2.035 44.160 42.059 0.111 0.000 1.257 195 L HN 0.785 nan 8.230 nan 0.000 0.424 196 c N 2.764 121.451 118.600 0.145 0.000 2.341 196 c HA 0.878 5.442 4.570 -0.009 0.000 0.338 196 c C 0.424 174.614 174.090 0.167 0.000 1.257 196 c CA -0.444 55.987 56.329 0.172 0.000 1.883 196 c CB 0.778 43.391 42.510 0.171 0.000 2.334 196 c HN 0.874 nan 8.230 nan 0.000 0.524 197 A N 2.178 125.139 122.820 0.236 0.000 2.486 197 A HA 0.998 5.313 4.320 -0.009 0.000 0.300 197 A C -0.725 176.950 177.584 0.151 0.000 1.048 197 A CA 0.051 52.158 52.037 0.117 0.000 0.696 197 A CB 1.371 20.321 19.000 -0.085 0.000 1.278 197 A HN 1.686 nan 8.150 nan 0.000 0.405 198 A N 0.798 123.646 122.820 0.046 0.000 2.536 198 A HA 0.694 5.009 4.320 -0.009 0.000 0.293 198 A C -1.819 175.661 177.584 -0.174 0.000 1.119 198 A CA -0.425 51.604 52.037 -0.013 0.000 0.654 198 A CB 0.786 19.781 19.000 -0.010 0.000 1.291 198 A HN 0.834 nan 8.150 nan 0.000 0.439 199 D N 0.111 120.357 120.400 -0.256 0.000 2.295 199 D HA 0.481 5.115 4.640 -0.009 0.000 0.248 199 D C -1.751 174.141 176.300 -0.680 0.000 1.154 199 D CA -1.687 52.113 54.000 -0.332 0.000 0.857 199 D CB 1.411 42.090 40.800 -0.201 0.000 1.117 199 D HN 0.055 nan 8.370 nan 0.000 0.468 200 P HA -0.120 nan 4.420 nan 0.000 0.218 200 P C 0.649 177.598 177.300 -0.585 0.000 1.146 200 P CA 1.003 63.777 63.100 -0.544 0.000 0.813 200 P CB 0.304 31.853 31.700 -0.251 0.000 0.778 201 Q N -2.710 116.851 119.800 -0.398 0.000 2.246 201 Q HA 0.050 4.385 4.340 -0.009 0.000 0.202 201 Q C -0.077 175.867 176.000 -0.093 0.000 0.883 201 Q CA -0.070 55.610 55.803 -0.204 0.000 0.952 201 Q CB -0.464 28.231 28.738 -0.071 0.000 1.078 201 Q HN 0.391 nan 8.270 nan 0.000 0.493 202 W N 0.775 122.072 121.300 -0.004 0.000 6.170 202 W HA -0.272 4.382 4.660 -0.010 0.000 0.394 202 W C 0.879 177.393 176.519 -0.009 0.000 1.480 202 W CA 0.175 57.514 57.345 -0.010 0.000 1.027 202 W CB -1.450 27.994 29.460 -0.027 0.000 2.638 202 W HN 0.041 nan 8.180 nan 0.000 1.547 203 K N -1.075 119.377 120.400 0.087 0.000 2.367 203 K HA 0.215 4.530 4.320 -0.009 0.000 0.195 203 K C 0.880 177.501 176.600 0.035 0.000 1.060 203 K CA 0.869 57.191 56.287 0.058 0.000 1.022 203 K CB 1.084 33.596 32.500 0.020 0.000 0.894 203 K HN 0.145 nan 8.250 nan 0.000 0.540 204 T N 0.020 114.590 114.554 0.026 0.000 2.900 204 T HA 0.509 4.853 4.350 -0.009 0.000 0.303 204 T C -2.109 172.613 174.700 0.038 0.000 1.142 204 T CA -0.488 61.619 62.100 0.013 0.000 1.007 204 T CB 1.837 70.691 68.868 -0.022 0.000 1.156 204 T HN 0.016 nan 8.240 nan 0.000 0.490 205 D N 0.140 120.566 120.400 0.043 0.000 2.798 205 D HA 0.361 4.996 4.640 -0.009 0.000 0.265 205 D C -0.694 175.648 176.300 0.070 0.000 1.223 205 D CA -0.194 53.854 54.000 0.079 0.000 0.743 205 D CB 1.533 42.398 40.800 0.109 0.000 1.276 205 D HN 0.638 nan 8.370 nan 0.000 0.421 206 S N -0.231 115.529 115.700 0.099 0.000 2.614 206 S HA 0.713 5.177 4.470 -0.009 0.000 0.265 206 S C 0.094 174.730 174.600 0.060 0.000 1.303 206 S CA -0.531 57.714 58.200 0.075 0.000 1.000 206 S CB 1.406 64.661 63.200 0.092 0.000 0.935 206 S HN 0.701 nan 8.310 nan 0.000 0.551 207 c N 0.237 118.874 118.600 0.062 0.000 3.318 207 c HA 0.454 5.018 4.570 -0.009 0.000 0.322 207 c C -0.574 173.577 174.090 0.102 0.000 1.398 207 c CA -0.551 55.827 56.329 0.081 0.000 1.339 207 c CB 1.317 43.882 42.510 0.091 0.000 1.668 207 c HN 1.081 nan 8.230 nan 0.000 0.462 208 Q N 0.989 120.870 119.800 0.134 0.000 2.485 208 Q HA 0.275 4.610 4.340 -0.009 0.000 0.348 208 Q C 1.271 177.421 176.000 0.250 0.000 1.097 208 Q CA 2.181 58.099 55.803 0.192 0.000 1.079 208 Q CB 0.107 28.976 28.738 0.218 0.000 1.108 208 Q HN 1.812 nan 8.270 nan 0.000 0.400 209 G N 3.781 112.702 108.800 0.202 0.000 2.268 209 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.240 209 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.240 209 G C 0.409 175.322 174.900 0.022 0.000 1.010 209 G CA 0.312 45.397 45.100 -0.025 0.000 0.618 209 G HN 0.769 nan 8.290 nan 0.000 0.516 210 D N 1.134 121.576 120.400 0.070 0.000 2.349 210 D HA 0.191 4.825 4.640 -0.009 0.000 0.215 210 D C 1.332 177.706 176.300 0.122 0.000 1.016 210 D CA 0.683 54.749 54.000 0.111 0.000 0.870 210 D CB 0.151 40.998 40.800 0.078 0.000 0.917 210 D HN 0.385 nan 8.370 nan 0.000 0.524 211 S N -0.578 115.172 115.700 0.084 0.000 2.558 211 S HA 0.282 4.746 4.470 -0.009 0.000 0.287 211 S C 1.594 176.171 174.600 -0.038 0.000 1.321 211 S CA 0.767 58.989 58.200 0.037 0.000 1.048 211 S CB 1.057 64.294 63.200 0.061 0.000 0.844 211 S HN 0.466 nan 8.310 nan 0.000 0.512 212 G N 1.655 110.426 108.800 -0.049 0.000 2.253 212 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.251 212 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.251 212 G C 0.453 175.405 174.900 0.087 0.000 0.998 212 G CA 0.072 45.154 45.100 -0.031 0.000 0.621 212 G HN 1.128 nan 8.290 nan 0.000 0.524 213 G N 0.840 109.746 108.800 0.176 0.000 2.616 213 G HA2 0.601 4.555 3.960 -0.009 0.000 0.268 213 G HA3 0.601 4.555 3.960 -0.009 0.000 0.268 213 G C -1.840 173.238 174.900 0.297 0.000 1.213 213 G CA -0.262 45.026 45.100 0.313 0.000 0.926 213 G HN 0.354 nan 8.290 nan 0.000 0.523 214 P HA 0.200 nan 4.420 nan 0.000 0.275 214 P C -0.886 176.539 177.300 0.208 0.000 1.227 214 P CA -0.332 62.939 63.100 0.284 0.000 0.781 214 P CB 1.646 33.578 31.700 0.388 0.000 0.906 215 L N 4.849 126.134 121.223 0.103 0.000 2.295 215 L HA 0.367 4.701 4.340 -0.009 0.000 0.281 215 L C -0.988 175.848 176.870 -0.056 0.000 1.018 215 L CA -0.624 54.194 54.840 -0.036 0.000 0.841 215 L CB 1.270 43.142 42.059 -0.312 0.000 1.218 215 L HN 0.046 nan 8.230 nan 0.000 0.424 216 V N 4.747 124.643 119.914 -0.030 0.000 2.398 216 V HA 0.425 4.539 4.120 -0.009 0.000 0.286 216 V C -0.358 175.692 176.094 -0.074 0.000 1.026 216 V CA -0.373 61.883 62.300 -0.073 0.000 0.868 216 V CB 1.307 33.094 31.823 -0.059 0.000 0.982 216 V HN 0.870 nan 8.190 nan 0.000 0.443 217 c N 3.455 121.998 118.600 -0.095 0.000 2.379 217 c HA 0.536 5.101 4.570 -0.009 0.000 0.323 217 c C 0.720 174.766 174.090 -0.072 0.000 1.262 217 c CA -0.663 55.621 56.329 -0.076 0.000 1.581 217 c CB 1.427 43.893 42.510 -0.074 0.000 2.221 217 c HN 0.844 nan 8.230 nan 0.000 0.497 218 S N 2.685 118.353 115.700 -0.053 0.000 2.448 218 S HA 0.584 5.048 4.470 -0.009 0.000 0.279 218 S C -0.822 173.752 174.600 -0.044 0.000 1.195 218 S CA -0.278 57.894 58.200 -0.046 0.000 1.051 218 S CB -0.120 63.062 63.200 -0.029 0.000 0.948 218 S HN 0.602 nan 8.310 nan 0.000 0.493 219 L N 5.442 126.639 121.223 -0.045 0.000 2.404 219 L HA 0.472 4.807 4.340 -0.009 0.000 0.272 219 L C 0.109 176.959 176.870 -0.033 0.000 0.980 219 L CA 0.431 55.248 54.840 -0.039 0.000 0.836 219 L CB 1.209 43.244 42.059 -0.040 0.000 1.238 219 L HN 0.913 nan 8.230 nan 0.000 0.408 220 Q N 3.997 123.779 119.800 -0.029 0.000 2.494 220 Q HA -0.194 4.140 4.340 -0.009 0.000 0.272 220 Q C 0.983 176.971 176.000 -0.021 0.000 1.145 220 Q CA 0.966 56.755 55.803 -0.023 0.000 0.943 220 Q CB -1.766 26.960 28.738 -0.020 0.000 1.338 220 Q HN 1.431 nan 8.270 nan 0.000 0.492 221 G N 0.132 108.919 108.800 -0.022 0.000 2.153 221 G HA2 -0.375 3.580 3.960 -0.009 0.000 0.252 221 G HA3 -0.375 3.580 3.960 -0.009 0.000 0.252 221 G C -0.083 174.805 174.900 -0.020 0.000 0.994 221 G CA 0.542 45.632 45.100 -0.017 0.000 0.698 221 G HN 0.420 nan 8.290 nan 0.000 0.521 222 R N -0.191 120.291 120.500 -0.030 0.000 2.599 222 R HA 0.664 4.999 4.340 -0.009 0.000 0.295 222 R C 0.661 176.925 176.300 -0.061 0.000 0.963 222 R CA -1.156 54.920 56.100 -0.039 0.000 0.883 222 R CB 0.518 30.793 30.300 -0.041 0.000 1.171 222 R HN 0.129 nan 8.270 nan 0.000 0.450 223 M N 2.937 122.489 119.600 -0.081 0.000 2.217 223 M HA 0.200 4.674 4.480 -0.009 0.000 0.354 223 M C -0.484 175.708 176.300 -0.181 0.000 1.225 223 M CA 0.306 55.523 55.300 -0.138 0.000 1.137 223 M CB 1.309 33.794 32.600 -0.192 0.000 1.576 223 M HN 0.602 nan 8.290 nan 0.000 0.461 224 T N 3.175 117.621 114.554 -0.179 0.000 2.886 224 T HA 0.390 4.734 4.350 -0.009 0.000 0.292 224 T C -0.535 174.060 174.700 -0.176 0.000 1.012 224 T CA -0.703 61.304 62.100 -0.155 0.000 0.982 224 T CB 1.952 70.763 68.868 -0.095 0.000 1.018 224 T HN 0.568 nan 8.240 nan 0.000 0.451 225 L N 3.569 124.695 121.223 -0.162 0.000 2.415 225 L HA 0.272 4.607 4.340 -0.009 0.000 0.269 225 L C 1.319 178.159 176.870 -0.050 0.000 1.244 225 L CA 0.747 55.515 54.840 -0.119 0.000 1.113 225 L CB -0.668 41.340 42.059 -0.085 0.000 1.352 225 L HN 0.751 nan 8.230 nan 0.000 0.433 226 T N 2.091 116.613 114.554 -0.054 0.000 2.896 226 T HA 0.222 4.566 4.350 -0.009 0.000 0.263 226 T C 0.721 175.425 174.700 0.008 0.000 1.050 226 T CA 0.921 63.004 62.100 -0.028 0.000 1.140 226 T CB -0.016 68.819 68.868 -0.055 0.000 0.877 226 T HN 0.691 nan 8.240 nan 0.000 0.457 227 G N 0.040 108.846 108.800 0.009 0.000 2.695 227 G HA2 0.583 4.537 3.960 -0.009 0.000 0.290 227 G HA3 0.583 4.537 3.960 -0.009 0.000 0.290 227 G C -1.798 173.201 174.900 0.165 0.000 1.410 227 G CA -0.626 44.529 45.100 0.092 0.000 0.844 227 G HN 0.051 nan 8.290 nan 0.000 0.478 228 I N 1.053 121.760 120.570 0.228 0.000 2.406 228 I HA 0.292 4.456 4.170 -0.009 0.000 0.290 228 I C 0.527 176.794 176.117 0.249 0.000 0.999 228 I CA -1.247 60.172 61.300 0.199 0.000 1.124 228 I CB 1.397 39.453 38.000 0.094 0.000 1.289 228 I HN 0.156 nan 8.210 nan 0.000 0.441 229 V N 5.810 125.866 119.914 0.236 0.000 2.509 229 V HA 0.040 4.154 4.120 -0.009 0.000 0.297 229 V C 1.102 177.167 176.094 -0.049 0.000 1.014 229 V CA 0.726 63.029 62.300 0.005 0.000 1.127 229 V CB 0.625 32.477 31.823 0.048 0.000 0.925 229 V HN 1.018 nan 8.190 nan 0.000 0.480 230 S N 4.955 120.541 115.700 -0.189 0.000 3.142 230 S HA 0.359 4.823 4.470 -0.009 0.000 0.223 230 S C -0.045 174.557 174.600 0.003 0.000 0.939 230 S CA -0.047 58.163 58.200 0.017 0.000 0.826 230 S CB 0.515 63.764 63.200 0.083 0.000 0.823 230 S HN 0.864 nan 8.310 nan 0.000 0.612 231 W N -0.014 121.089 121.300 -0.328 0.000 2.961 231 W HA 0.671 5.325 4.660 -0.010 0.000 0.368 231 W C -0.595 175.770 176.519 -0.257 0.000 1.213 231 W CA -0.643 56.492 57.345 -0.350 0.000 1.173 231 W CB 0.442 29.644 29.460 -0.430 0.000 1.487 231 W HN 0.601 nan 8.180 nan 0.000 0.585 232 G N 1.161 110.083 108.800 0.203 0.000 2.473 232 G HA2 0.386 4.340 3.960 -0.009 0.000 0.298 232 G HA3 0.386 4.340 3.960 -0.009 0.000 0.298 232 G C -2.198 172.851 174.900 0.249 0.000 1.575 232 G CA -1.312 43.874 45.100 0.144 0.000 0.846 232 G HN 0.635 nan 8.290 nan 0.000 0.585 233 R N 1.108 121.814 120.500 0.344 0.000 2.242 233 R HA 0.591 4.925 4.340 -0.009 0.000 0.334 233 R C 1.089 177.476 176.300 0.145 0.000 1.071 233 R CA 1.438 57.693 56.100 0.258 0.000 0.922 233 R CB -0.078 30.428 30.300 0.343 0.000 1.023 233 R HN 2.416 nan 8.270 nan 0.000 0.458 234 G N 2.420 111.280 108.800 0.099 0.000 2.698 234 G HA2 -0.248 3.706 3.960 -0.009 0.000 0.233 234 G HA3 -0.248 3.706 3.960 -0.009 0.000 0.233 234 G C -1.010 173.938 174.900 0.079 0.000 1.352 234 G CA -0.262 44.880 45.100 0.069 0.000 0.879 234 G HN 0.839 nan 8.290 nan 0.000 0.567 235 c N -0.275 118.367 118.600 0.071 0.000 2.516 235 c HA 0.824 5.388 4.570 -0.009 0.000 0.338 235 c C 0.997 175.140 174.090 0.088 0.000 1.132 235 c CA 0.649 57.027 56.329 0.083 0.000 1.310 235 c CB 0.350 42.906 42.510 0.078 0.000 1.898 235 c HN 2.691 nan 8.230 nan 0.000 0.452 236 A N 3.277 126.174 122.820 0.127 0.000 2.745 236 A HA -0.182 4.132 4.320 -0.009 0.000 0.296 236 A C -0.046 177.625 177.584 0.145 0.000 1.500 236 A CA 0.716 52.862 52.037 0.181 0.000 0.766 236 A CB -1.799 17.285 19.000 0.140 0.000 1.030 236 A HN 0.839 nan 8.150 nan 0.000 0.489 237 L N -0.414 120.843 121.223 0.057 0.000 2.375 237 L HA 0.277 4.611 4.340 -0.009 0.000 0.271 237 L C 1.117 177.767 176.870 -0.367 0.000 1.107 237 L CA -0.525 54.255 54.840 -0.099 0.000 0.806 237 L CB 1.141 43.125 42.059 -0.124 0.000 1.146 237 L HN 0.513 nan 8.230 nan 0.000 0.447 238 K N 2.934 122.982 120.400 -0.586 0.000 2.504 238 K HA -0.109 4.206 4.320 -0.009 0.000 0.278 238 K C -0.166 175.548 176.600 -1.476 0.000 1.025 238 K CA 0.291 55.786 56.287 -1.320 0.000 1.093 238 K CB 0.152 32.190 32.500 -0.770 0.000 0.873 238 K HN 0.603 nan 8.250 nan 0.000 0.483 239 D N 2.636 121.664 120.400 -2.286 0.000 2.811 239 D HA -0.165 4.469 4.640 -0.009 0.000 0.231 239 D C -0.859 174.673 176.300 -1.280 0.000 1.157 239 D CA 1.046 54.008 54.000 -1.729 0.000 0.716 239 D CB -0.333 39.709 40.800 -1.263 0.000 1.077 239 D HN 0.478 nan 8.370 nan 0.000 0.428 240 K N -0.039 119.834 120.400 -0.879 0.000 2.687 240 K HA 0.349 4.663 4.320 -0.009 0.000 0.197 240 K C -2.555 174.081 176.600 0.061 0.000 1.049 240 K CA -1.498 54.540 56.287 -0.415 0.000 1.030 240 K CB 1.676 34.053 32.500 -0.204 0.000 1.261 240 K HN 0.026 nan 8.250 nan 0.000 0.565 241 P HA -0.025 nan 4.420 nan 0.000 0.269 241 P C 0.528 177.981 177.300 0.255 0.000 1.217 241 P CA -0.028 63.291 63.100 0.365 0.000 0.783 241 P CB 0.626 32.556 31.700 0.383 0.000 0.898 242 G N 0.614 109.526 108.800 0.187 0.000 2.432 242 G HA2 0.363 4.317 3.960 -0.009 0.000 0.239 242 G HA3 0.363 4.317 3.960 -0.009 0.000 0.239 242 G C -0.687 174.110 174.900 -0.172 0.000 1.291 242 G CA -0.168 44.912 45.100 -0.033 0.000 0.863 242 G HN 0.344 nan 8.290 nan 0.000 0.560 243 V N 2.125 121.639 119.914 -0.666 0.000 2.628 243 V HA 0.546 4.660 4.120 -0.009 0.000 0.306 243 V C -0.930 174.734 176.094 -0.716 0.000 1.045 243 V CA -0.690 61.171 62.300 -0.732 0.000 0.905 243 V CB 1.371 32.174 31.823 -1.700 0.000 0.997 243 V HN 0.693 nan 8.190 nan 0.000 0.436 244 Y N 0.246 120.410 120.300 -0.226 0.000 2.512 244 Y HA 0.452 4.996 4.550 -0.010 0.000 0.348 244 Y C 0.692 176.585 175.900 -0.012 0.000 0.990 244 Y CA -0.939 57.112 58.100 -0.081 0.000 1.033 244 Y CB 2.076 40.519 38.460 -0.028 0.000 1.259 244 Y HN 0.540 nan 8.280 nan 0.000 0.461 245 T N 2.896 117.544 114.554 0.155 0.000 2.853 245 T HA 0.059 4.404 4.350 -0.009 0.000 0.298 245 T C 0.207 175.026 174.700 0.199 0.000 0.978 245 T CA -0.271 61.917 62.100 0.146 0.000 1.152 245 T CB -0.023 68.861 68.868 0.028 0.000 0.914 245 T HN 0.437 nan 8.240 nan 0.000 0.539 246 R N 4.037 124.688 120.500 0.252 0.000 2.325 246 R HA 0.203 4.538 4.340 -0.009 0.000 0.323 246 R C 0.950 177.436 176.300 0.311 0.000 1.177 246 R CA -0.288 55.944 56.100 0.221 0.000 1.018 246 R CB -0.223 30.173 30.300 0.160 0.000 1.070 246 R HN 0.524 nan 8.270 nan 0.000 0.495 247 V N 2.905 122.960 119.914 0.236 0.000 2.453 247 V HA -0.308 3.806 4.120 -0.009 0.000 0.252 247 V C 2.254 178.484 176.094 0.227 0.000 1.068 247 V CA 2.310 64.761 62.300 0.253 0.000 1.070 247 V CB -0.492 31.414 31.823 0.139 0.000 0.664 247 V HN 0.926 nan 8.190 nan 0.000 0.461 248 S N -0.179 115.598 115.700 0.128 0.000 2.469 248 S HA -0.297 4.168 4.470 -0.009 0.000 0.238 248 S C 1.836 176.429 174.600 -0.012 0.000 0.998 248 S CA 1.796 60.015 58.200 0.032 0.000 0.957 248 S CB -0.703 62.492 63.200 -0.009 0.000 0.764 248 S HN 0.846 nan 8.310 nan 0.000 0.514 249 H N 0.031 119.057 119.070 -0.073 0.000 2.512 249 H HA 0.283 4.835 4.556 -0.007 0.000 0.279 249 H C 0.557 175.652 175.328 -0.388 0.000 0.999 249 H CA 0.782 56.659 56.048 -0.285 0.000 1.283 249 H CB -0.125 29.381 29.762 -0.426 0.000 1.421 249 H HN 0.500 nan 8.280 nan 0.000 0.554 250 F N 0.162 120.146 119.950 0.057 0.000 2.639 250 F HA 0.190 4.711 4.527 -0.010 0.000 0.300 250 F C 1.244 177.121 175.800 0.128 0.000 1.109 250 F CA -0.147 57.921 58.000 0.114 0.000 1.335 250 F CB 0.210 39.328 39.000 0.197 0.000 1.014 250 F HN 0.127 nan 8.300 nan 0.000 0.537 251 L N 0.480 121.760 121.223 0.096 0.000 2.046 251 L HA -0.126 4.209 4.340 -0.009 0.000 0.208 251 L C -0.228 176.659 176.870 0.028 0.000 1.077 251 L CA 1.301 56.168 54.840 0.045 0.000 0.747 251 L CB -1.808 40.221 42.059 -0.050 0.000 0.896 251 L HN 0.109 nan 8.230 nan 0.000 0.432 252 P HA -0.235 nan 4.420 nan 0.000 0.215 252 P C 1.250 178.610 177.300 0.100 0.000 1.157 252 P CA 1.430 64.539 63.100 0.015 0.000 0.874 252 P CB -0.129 31.556 31.700 -0.024 0.000 0.790 253 W N 0.111 121.445 121.300 0.056 0.000 2.358 253 W HA -0.121 4.535 4.660 -0.006 0.000 0.303 253 W C 2.032 178.652 176.519 0.168 0.000 1.208 253 W CA 1.318 58.765 57.345 0.170 0.000 1.274 253 W CB -0.732 28.905 29.460 0.295 0.000 1.138 253 W HN -0.197 nan 8.180 nan 0.000 0.515 254 I N 0.510 121.192 120.570 0.186 0.000 2.252 254 I HA -0.286 3.878 4.170 -0.009 0.000 0.245 254 I C 2.763 178.743 176.117 -0.227 0.000 1.102 254 I CA 1.789 63.061 61.300 -0.046 0.000 1.385 254 I CB -0.648 37.413 38.000 0.101 0.000 1.064 254 I HN -0.003 nan 8.210 nan 0.000 0.414 255 R N 0.516 120.933 120.500 -0.138 0.000 2.148 255 R HA -0.145 4.189 4.340 -0.009 0.000 0.223 255 R C 2.296 178.451 176.300 -0.242 0.000 1.088 255 R CA 1.780 57.771 56.100 -0.181 0.000 0.985 255 R CB -0.239 29.994 30.300 -0.111 0.000 0.880 255 R HN 0.289 nan 8.270 nan 0.000 0.451 256 S N -0.242 115.304 115.700 -0.257 0.000 2.425 256 S HA -0.070 4.394 4.470 -0.009 0.000 0.225 256 S C 1.389 175.684 174.600 -0.508 0.000 1.024 256 S CA 0.359 58.361 58.200 -0.330 0.000 0.951 256 S CB -0.235 62.784 63.200 -0.301 0.000 0.796 256 S HN 0.548 nan 8.310 nan 0.000 0.498 257 H N 1.500 120.212 119.070 -0.597 0.000 2.539 257 H HA 0.195 4.747 4.556 -0.007 0.000 0.267 257 H C 0.792 175.690 175.328 -0.717 0.000 0.982 257 H CA 0.893 56.558 56.048 -0.640 0.000 1.146 257 H CB 0.034 29.239 29.762 -0.928 0.000 1.382 257 H HN 0.609 nan 8.280 nan 0.000 0.577 258 T N 0.000 114.163 114.554 -0.652 0.000 3.816 258 T HA 0.000 4.344 4.350 -0.009 0.000 0.228 258 T CA 0.000 61.559 62.100 -0.902 0.000 1.349 258 T CB 0.000 68.203 68.868 -1.108 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658