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 1w8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 0.192 120.125 119.914 0.033 0.000 3.147 2 V HA 0.533 4.657 4.120 0.006 0.000 0.299 2 V C -1.440 174.685 176.094 0.052 0.000 1.302 2 V CA -0.714 61.610 62.300 0.040 0.000 1.015 2 V CB 2.716 34.560 31.823 0.035 0.000 1.086 2 V HN 1.016 nan 8.190 nan 0.000 0.437 3 N N 5.885 124.627 118.700 0.069 0.000 2.412 3 N HA 0.229 4.972 4.740 0.006 0.000 0.254 3 N C -2.482 173.067 175.510 0.064 0.000 1.232 3 N CA -0.648 52.452 53.050 0.083 0.000 0.880 3 N CB 0.681 39.246 38.487 0.130 0.000 1.076 3 N HN 0.548 nan 8.380 nan 0.000 0.458 4 P HA 0.063 nan 4.420 nan 0.000 0.272 4 P C -0.907 176.430 177.300 0.061 0.000 1.223 4 P CA -0.092 63.044 63.100 0.059 0.000 0.784 4 P CB 0.852 32.590 31.700 0.063 0.000 0.923 5 T N 1.149 115.749 114.554 0.077 0.000 2.809 5 T HA 0.453 4.806 4.350 0.006 0.000 0.284 5 T C 0.022 174.812 174.700 0.150 0.000 0.992 5 T CA -0.455 61.701 62.100 0.093 0.000 0.957 5 T CB 0.954 69.866 68.868 0.073 0.000 0.942 5 T HN 0.353 nan 8.240 nan 0.000 0.439 6 V N 1.224 121.255 119.914 0.196 0.000 3.046 6 V HA 1.003 5.126 4.120 0.006 0.000 0.316 6 V C -0.908 175.370 176.094 0.305 0.000 1.104 6 V CA -1.385 61.055 62.300 0.234 0.000 1.006 6 V CB 1.593 33.539 31.823 0.205 0.000 1.058 6 V HN 0.801 nan 8.190 nan 0.000 0.440 7 F N -0.356 119.710 119.950 0.192 0.000 2.603 7 F HA 0.871 5.402 4.527 0.006 0.000 0.317 7 F C -1.460 174.609 175.800 0.449 0.000 1.066 7 F CA -1.811 56.288 58.000 0.165 0.000 0.941 7 F CB 1.852 40.907 39.000 0.093 0.000 1.291 7 F HN 0.524 nan 8.300 nan 0.000 0.472 8 F N 1.251 121.383 119.950 0.304 0.000 2.539 8 F HA 0.300 4.830 4.527 0.006 0.000 0.318 8 F C -0.888 175.104 175.800 0.319 0.000 1.135 8 F CA -1.041 57.111 58.000 0.254 0.000 0.915 8 F CB 2.033 41.269 39.000 0.393 0.000 1.176 8 F HN 0.441 nan 8.300 nan 0.000 0.440 9 D N 4.726 125.405 120.400 0.464 0.000 2.412 9 D HA 0.306 4.949 4.640 0.006 0.000 0.224 9 D C -0.066 176.371 176.300 0.227 0.000 1.093 9 D CA -0.133 54.061 54.000 0.324 0.000 0.850 9 D CB 1.502 42.481 40.800 0.299 0.000 1.046 9 D HN 0.112 nan 8.370 nan 0.000 0.507 10 I N 1.532 122.220 120.570 0.196 0.000 2.472 10 I HA 0.559 4.732 4.170 0.006 0.000 0.290 10 I C 0.627 176.790 176.117 0.077 0.000 1.016 10 I CA -0.837 60.549 61.300 0.143 0.000 1.348 10 I CB 0.854 38.920 38.000 0.111 0.000 1.417 10 I HN 0.248 nan 8.210 nan 0.000 0.521 11 A N 5.679 128.527 122.820 0.047 0.000 2.454 11 A HA 0.773 5.096 4.320 0.006 0.000 0.302 11 A C -1.144 176.400 177.584 -0.066 0.000 1.079 11 A CA -0.510 51.528 52.037 0.001 0.000 0.731 11 A CB 1.837 20.847 19.000 0.016 0.000 1.299 11 A HN 0.368 nan 8.150 nan 0.000 0.413 12 V N 2.389 122.228 119.914 -0.126 0.000 2.326 12 V HA 0.371 4.494 4.120 0.006 0.000 0.281 12 V C -0.599 175.398 176.094 -0.161 0.000 1.015 12 V CA -0.288 61.854 62.300 -0.263 0.000 0.823 12 V CB 0.767 32.295 31.823 -0.492 0.000 1.009 12 V HN 0.980 nan 8.190 nan 0.000 0.436 13 D N 4.521 124.849 120.400 -0.119 0.000 2.751 13 D HA -0.202 4.442 4.640 0.006 0.000 0.233 13 D C 1.384 177.663 176.300 -0.036 0.000 1.149 13 D CA 1.915 55.879 54.000 -0.061 0.000 0.682 13 D CB -1.086 39.682 40.800 -0.054 0.000 1.068 13 D HN 1.317 nan 8.370 nan 0.000 0.429 14 G N -0.555 108.227 108.800 -0.029 0.000 2.284 14 G HA2 -0.369 3.594 3.960 0.006 0.000 0.247 14 G HA3 -0.369 3.594 3.960 0.006 0.000 0.247 14 G C 0.206 175.103 174.900 -0.006 0.000 1.012 14 G CA 0.455 45.550 45.100 -0.010 0.000 0.618 14 G HN 0.521 nan 8.290 nan 0.000 0.521 15 E N 3.336 123.526 120.200 -0.017 0.000 2.265 15 E HA 0.455 4.808 4.350 0.006 0.000 0.272 15 E C -1.775 174.824 176.600 -0.002 0.000 1.067 15 E CA -2.113 54.283 56.400 -0.006 0.000 0.900 15 E CB 0.649 30.346 29.700 -0.005 0.000 1.017 15 E HN 0.328 nan 8.360 nan 0.000 0.431 16 P HA -0.092 nan 4.420 nan 0.000 0.263 16 P C -0.103 177.213 177.300 0.027 0.000 1.195 16 P CA 0.018 63.133 63.100 0.025 0.000 0.762 16 P CB 1.100 32.819 31.700 0.031 0.000 0.799 17 L N 3.702 124.944 121.223 0.032 0.000 2.265 17 L HA 0.492 4.835 4.340 0.006 0.000 0.195 17 L C 1.013 177.910 176.870 0.044 0.000 1.083 17 L CA 2.078 56.942 54.840 0.040 0.000 0.798 17 L CB -0.587 41.494 42.059 0.037 0.000 0.989 17 L HN 0.708 nan 8.230 nan 0.000 0.472 18 G N -1.058 107.774 108.800 0.053 0.000 2.317 18 G HA2 0.237 4.200 3.960 0.006 0.000 0.293 18 G HA3 0.237 4.200 3.960 0.006 0.000 0.293 18 G C -1.601 173.345 174.900 0.076 0.000 1.287 18 G CA -0.646 44.484 45.100 0.050 0.000 0.850 18 G HN 0.217 nan 8.290 nan 0.000 0.515 19 R N -0.591 119.943 120.500 0.057 0.000 2.532 19 R HA 0.722 5.065 4.340 0.006 0.000 0.295 19 R C -1.193 175.117 176.300 0.016 0.000 0.968 19 R CA -0.520 55.631 56.100 0.085 0.000 0.916 19 R CB 1.795 32.124 30.300 0.049 0.000 1.124 19 R HN 0.407 nan 8.270 nan 0.000 0.463 20 V N 3.747 123.664 119.914 0.005 0.000 2.444 20 V HA 0.341 4.465 4.120 0.006 0.000 0.294 20 V C -0.472 175.337 176.094 -0.475 0.000 1.022 20 V CA -0.702 61.446 62.300 -0.253 0.000 0.850 20 V CB 1.603 33.255 31.823 -0.286 0.000 0.992 20 V HN 0.970 nan 8.190 nan 0.000 0.426 21 S N 4.418 119.810 115.700 -0.513 0.000 2.537 21 S HA 0.887 5.361 4.470 0.006 0.000 0.301 21 S C -1.066 173.128 174.600 -0.676 0.000 1.092 21 S CA -0.558 57.389 58.200 -0.421 0.000 1.048 21 S CB 1.508 64.634 63.200 -0.124 0.000 1.053 21 S HN 0.337 nan 8.310 nan 0.000 0.501 22 F N 0.264 120.138 119.950 -0.126 0.000 2.551 22 F HA 0.529 5.060 4.527 0.006 0.000 0.316 22 F C 0.253 175.932 175.800 -0.203 0.000 1.089 22 F CA -0.849 57.013 58.000 -0.229 0.000 0.915 22 F CB 1.803 40.576 39.000 -0.378 0.000 1.186 22 F HN 0.730 nan 8.300 nan 0.000 0.456 23 E N 3.455 123.608 120.200 -0.079 0.000 2.197 23 E HA 0.510 4.863 4.350 0.006 0.000 0.281 23 E C -1.539 174.823 176.600 -0.396 0.000 0.995 23 E CA -0.508 55.812 56.400 -0.134 0.000 0.808 23 E CB 0.993 30.655 29.700 -0.063 0.000 1.093 23 E HN 0.635 nan 8.360 nan 0.000 0.394 24 L N 5.557 126.629 121.223 -0.251 0.000 2.272 24 L HA 0.340 4.684 4.340 0.006 0.000 0.289 24 L C -0.203 176.579 176.870 -0.145 0.000 1.032 24 L CA -0.774 53.889 54.840 -0.296 0.000 0.810 24 L CB 0.892 42.933 42.059 -0.029 0.000 1.205 24 L HN 0.664 nan 8.230 nan 0.000 0.422 25 F N 2.240 122.204 119.950 0.023 0.000 2.662 25 F HA 0.089 4.620 4.527 0.006 0.000 0.365 25 F C 1.659 177.488 175.800 0.048 0.000 1.222 25 F CA -0.534 57.479 58.000 0.023 0.000 1.315 25 F CB 0.074 39.073 39.000 -0.001 0.000 1.711 25 F HN 0.720 nan 8.300 nan 0.000 0.651 26 A N 0.786 123.720 122.820 0.190 0.000 2.019 26 A HA -0.230 4.093 4.320 0.006 0.000 0.219 26 A C 2.140 179.788 177.584 0.107 0.000 1.164 26 A CA 1.717 53.830 52.037 0.126 0.000 0.644 26 A CB -0.403 18.651 19.000 0.090 0.000 0.805 26 A HN 0.631 nan 8.150 nan 0.000 0.449 27 D N -0.244 120.226 120.400 0.116 0.000 2.264 27 D HA -0.122 4.522 4.640 0.006 0.000 0.208 27 D C 1.456 177.790 176.300 0.055 0.000 0.966 27 D CA 1.467 55.510 54.000 0.071 0.000 0.864 27 D CB -0.206 40.627 40.800 0.056 0.000 0.933 27 D HN 0.501 nan 8.370 nan 0.000 0.499 28 K N -0.408 120.042 120.400 0.082 0.000 2.329 28 K HA 0.168 4.492 4.320 0.006 0.000 0.198 28 K C 0.401 177.042 176.600 0.068 0.000 1.085 28 K CA 0.532 56.851 56.287 0.054 0.000 0.961 28 K CB 1.574 34.090 32.500 0.026 0.000 0.971 28 K HN 0.115 nan 8.250 nan 0.000 0.502 29 V N -0.495 119.488 119.914 0.115 0.000 2.384 29 V HA 0.283 4.407 4.120 0.006 0.000 0.257 29 V C -2.344 173.807 176.094 0.095 0.000 0.969 29 V CA -1.574 60.785 62.300 0.098 0.000 0.910 29 V CB 0.817 32.723 31.823 0.138 0.000 1.150 29 V HN -0.068 nan 8.190 nan 0.000 0.481 30 P HA -0.206 nan 4.420 nan 0.000 0.215 30 P C 1.445 178.767 177.300 0.037 0.000 1.153 30 P CA 1.592 64.722 63.100 0.050 0.000 0.853 30 P CB 0.636 32.353 31.700 0.028 0.000 0.788 31 K N -0.532 119.871 120.400 0.006 0.000 2.062 31 K HA -0.057 4.266 4.320 0.006 0.000 0.205 31 K C 2.023 178.629 176.600 0.010 0.000 1.051 31 K CA 1.656 57.918 56.287 -0.042 0.000 0.941 31 K CB -0.350 32.041 32.500 -0.182 0.000 0.719 31 K HN 0.013 nan 8.250 nan 0.000 0.440 32 T N 0.558 115.152 114.554 0.067 0.000 2.812 32 T HA -0.033 4.321 4.350 0.006 0.000 0.264 32 T C 1.842 176.476 174.700 -0.111 0.000 1.042 32 T CA 1.080 63.212 62.100 0.054 0.000 1.140 32 T CB -0.179 68.703 68.868 0.023 0.000 0.870 32 T HN 0.358 nan 8.240 nan 0.000 0.445 33 A N 1.649 124.482 122.820 0.023 0.000 1.902 33 A HA -0.115 4.209 4.320 0.006 0.000 0.217 33 A C 2.222 179.863 177.584 0.094 0.000 1.181 33 A CA 1.924 54.027 52.037 0.110 0.000 0.623 33 A CB -0.587 18.496 19.000 0.139 0.000 0.818 33 A HN 0.443 nan 8.150 nan 0.000 0.443 34 E N 0.728 120.962 120.200 0.057 0.000 2.110 34 E HA -0.214 4.139 4.350 0.006 0.000 0.193 34 E C 1.790 178.365 176.600 -0.041 0.000 0.988 34 E CA 1.730 58.145 56.400 0.026 0.000 0.804 34 E CB -0.469 29.257 29.700 0.044 0.000 0.745 34 E HN 0.627 nan 8.360 nan 0.000 0.458 35 N N -0.774 117.889 118.700 -0.061 0.000 2.043 35 N HA -0.189 4.555 4.740 0.006 0.000 0.193 35 N C 1.664 177.140 175.510 -0.055 0.000 1.037 35 N CA 1.657 54.605 53.050 -0.170 0.000 0.851 35 N CB -0.579 37.837 38.487 -0.119 0.000 1.027 35 N HN 0.268 nan 8.380 nan 0.000 0.422 36 F N 1.218 121.108 119.950 -0.100 0.000 2.134 36 F HA -0.012 4.519 4.527 0.006 0.000 0.299 36 F C 2.620 178.424 175.800 0.007 0.000 1.097 36 F CA 1.229 59.245 58.000 0.026 0.000 1.264 36 F CB -0.270 38.779 39.000 0.082 0.000 1.001 36 F HN 0.018 nan 8.300 nan 0.000 0.479 37 R N 0.385 120.976 120.500 0.151 0.000 2.080 37 R HA -0.195 4.149 4.340 0.006 0.000 0.236 37 R C 2.352 178.581 176.300 -0.118 0.000 1.137 37 R CA 1.539 57.665 56.100 0.045 0.000 0.943 37 R CB -0.791 29.541 30.300 0.053 0.000 0.846 37 R HN 0.367 nan 8.270 nan 0.000 0.431 38 A N 1.046 123.761 122.820 -0.175 0.000 1.933 38 A HA -0.123 4.200 4.320 0.006 0.000 0.218 38 A C 2.244 179.585 177.584 -0.405 0.000 1.175 38 A CA 1.198 53.070 52.037 -0.274 0.000 0.628 38 A CB -0.497 18.321 19.000 -0.302 0.000 0.814 38 A HN 0.361 nan 8.150 nan 0.000 0.444 39 L N -0.548 120.381 121.223 -0.490 0.000 2.201 39 L HA -0.110 4.233 4.340 0.006 0.000 0.212 39 L C 2.651 179.092 176.870 -0.714 0.000 1.105 39 L CA 1.181 55.559 54.840 -0.771 0.000 0.775 39 L CB -0.267 41.127 42.059 -1.108 0.000 0.913 39 L HN 0.309 nan 8.230 nan 0.000 0.440 40 S N -0.895 114.538 115.700 -0.444 0.000 2.414 40 S HA -0.123 4.351 4.470 0.006 0.000 0.227 40 S C 2.050 176.519 174.600 -0.218 0.000 1.022 40 S CA 1.623 59.702 58.200 -0.203 0.000 0.958 40 S CB -0.145 62.993 63.200 -0.105 0.000 0.797 40 S HN 0.623 nan 8.310 nan 0.000 0.493 41 T N -1.572 112.844 114.554 -0.230 0.000 3.054 41 T HA 0.308 4.662 4.350 0.006 0.000 0.259 41 T C 1.609 176.170 174.700 -0.232 0.000 1.092 41 T CA 0.976 62.963 62.100 -0.189 0.000 1.121 41 T CB -0.242 68.539 68.868 -0.145 0.000 0.912 41 T HN 0.527 nan 8.240 nan 0.000 0.489 42 G N 2.433 111.032 108.800 -0.335 0.000 2.143 42 G HA2 -0.346 3.617 3.960 0.006 0.000 0.248 42 G HA3 -0.346 3.617 3.960 0.006 0.000 0.248 42 G C 0.662 175.341 174.900 -0.369 0.000 0.991 42 G CA 0.621 45.489 45.100 -0.387 0.000 0.689 42 G HN 0.796 nan 8.290 nan 0.000 0.522 43 E N -0.241 119.759 120.200 -0.333 0.000 2.265 43 E HA -0.106 4.248 4.350 0.006 0.000 0.196 43 E C 1.654 178.052 176.600 -0.338 0.000 0.996 43 E CA 1.016 57.249 56.400 -0.278 0.000 0.832 43 E CB -0.121 29.450 29.700 -0.214 0.000 0.756 43 E HN 0.343 nan 8.360 nan 0.000 0.491 44 K N 0.046 120.121 120.400 -0.541 0.000 2.444 44 K HA 0.103 4.427 4.320 0.006 0.000 0.193 44 K C 1.175 177.414 176.600 -0.601 0.000 1.024 44 K CA 0.692 56.602 56.287 -0.630 0.000 1.077 44 K CB 0.826 32.739 32.500 -0.979 0.000 0.833 44 K HN 0.402 nan 8.250 nan 0.000 0.517 45 G N 1.560 110.072 108.800 -0.480 0.000 2.176 45 G HA2 -0.242 3.721 3.960 0.006 0.000 0.232 45 G HA3 -0.242 3.721 3.960 0.006 0.000 0.232 45 G C -0.041 174.781 174.900 -0.130 0.000 0.986 45 G CA 0.229 45.197 45.100 -0.220 0.000 0.643 45 G HN 0.333 nan 8.290 nan 0.000 0.522 46 F N -2.325 117.458 119.950 -0.278 0.000 2.713 46 F HA 0.848 5.378 4.527 0.006 0.000 0.311 46 F C 0.344 175.695 175.800 -0.749 0.000 1.141 46 F CA -0.644 57.090 58.000 -0.443 0.000 0.939 46 F CB 0.996 39.792 39.000 -0.340 0.000 1.325 46 F HN 1.168 nan 8.300 nan 0.000 0.453 47 G N 0.074 108.285 108.800 -0.981 0.000 2.336 47 G HA2 0.198 4.162 3.960 0.006 0.000 0.286 47 G HA3 0.198 4.162 3.960 0.006 0.000 0.286 47 G C -1.291 173.105 174.900 -0.840 0.000 1.269 47 G CA -0.508 43.900 45.100 -1.155 0.000 0.873 47 G HN 0.627 nan 8.290 nan 0.000 0.494 48 Y N 0.620 120.688 120.300 -0.386 0.000 2.373 48 Y HA 0.185 4.738 4.550 0.006 0.000 0.293 48 Y C 1.970 177.736 175.900 -0.223 0.000 1.129 48 Y CA 0.744 58.707 58.100 -0.228 0.000 1.226 48 Y CB -0.093 38.167 38.460 -0.334 0.000 1.000 48 Y HN 0.376 nan 8.280 nan 0.000 0.549 49 K N 0.445 120.789 120.400 -0.094 0.000 2.472 49 K HA 0.165 4.488 4.320 0.006 0.000 0.280 49 K C 1.191 177.789 176.600 -0.004 0.000 1.028 49 K CA 1.084 57.327 56.287 -0.073 0.000 1.045 49 K CB -0.221 32.227 32.500 -0.088 0.000 0.902 49 K HN 0.533 nan 8.250 nan 0.000 0.478 50 G N 2.302 111.114 108.800 0.020 0.000 2.241 50 G HA2 -0.322 3.642 3.960 0.006 0.000 0.244 50 G HA3 -0.322 3.642 3.960 0.006 0.000 0.244 50 G C 0.092 175.073 174.900 0.134 0.000 0.998 50 G CA 0.363 45.503 45.100 0.066 0.000 0.621 50 G HN 0.855 nan 8.290 nan 0.000 0.519 51 S N -0.187 115.605 115.700 0.153 0.000 2.624 51 S HA 0.677 5.150 4.470 0.006 0.000 0.263 51 S C 0.744 175.419 174.600 0.124 0.000 1.287 51 S CA 0.148 58.472 58.200 0.208 0.000 0.990 51 S CB 1.579 64.884 63.200 0.175 0.000 0.950 51 S HN 1.729 nan 8.310 nan 0.000 0.561 52 C N -1.112 118.270 119.300 0.135 0.000 2.913 52 C HA 0.782 5.245 4.460 0.006 0.000 0.322 52 C C -0.607 174.421 174.990 0.064 0.000 1.292 52 C CA -1.378 57.724 59.018 0.140 0.000 1.649 52 C CB -0.328 27.514 27.740 0.170 0.000 2.139 52 C HN 0.761 nan 8.230 nan 0.000 0.475 53 F N 2.283 122.277 119.950 0.073 0.000 2.423 53 F HA 0.270 4.800 4.527 0.006 0.000 0.356 53 F C 2.130 177.935 175.800 0.008 0.000 1.170 53 F CA -0.081 57.926 58.000 0.012 0.000 1.163 53 F CB 0.246 39.257 39.000 0.018 0.000 1.318 53 F HN 0.794 nan 8.300 nan 0.000 0.569 54 H N 2.120 121.223 119.070 0.055 0.000 2.502 54 H HA 0.094 4.653 4.556 0.006 0.000 0.283 54 H C 0.444 175.805 175.328 0.055 0.000 1.015 54 H CA 0.322 56.398 56.048 0.048 0.000 1.298 54 H CB 0.251 30.013 29.762 0.001 0.000 1.411 54 H HN 0.454 nan 8.280 nan 0.000 0.556 55 R N 0.837 121.082 120.500 -0.425 0.000 2.507 55 R HA 0.489 4.833 4.340 0.006 0.000 0.298 55 R C -1.660 174.565 176.300 -0.125 0.000 1.087 55 R CA -0.387 55.562 56.100 -0.253 0.000 0.917 55 R CB 0.935 31.011 30.300 -0.372 0.000 1.173 55 R HN 0.110 nan 8.270 nan 0.000 0.472 56 I N 6.651 127.209 120.570 -0.019 0.000 2.439 56 I HA 0.366 4.540 4.170 0.006 0.000 0.285 56 I C -0.488 175.647 176.117 0.030 0.000 1.021 56 I CA -0.720 60.589 61.300 0.016 0.000 1.091 56 I CB 2.014 40.052 38.000 0.063 0.000 1.242 56 I HN 0.515 nan 8.210 nan 0.000 0.439 57 I N 7.998 128.584 120.570 0.028 0.000 2.382 57 I HA 0.334 4.508 4.170 0.006 0.000 0.285 57 I C -2.373 173.823 176.117 0.132 0.000 1.007 57 I CA -2.063 59.297 61.300 0.101 0.000 1.142 57 I CB 1.667 39.786 38.000 0.198 0.000 1.289 57 I HN 0.164 nan 8.210 nan 0.000 0.453 58 P HA 0.028 nan 4.420 nan 0.000 0.264 58 P C 0.917 178.296 177.300 0.132 0.000 1.183 58 P CA 0.776 63.931 63.100 0.092 0.000 0.763 58 P CB 0.604 32.337 31.700 0.054 0.000 0.807 59 G N 1.558 110.438 108.800 0.134 0.000 2.184 59 G HA2 -0.330 3.634 3.960 0.006 0.000 0.264 59 G HA3 -0.330 3.634 3.960 0.006 0.000 0.264 59 G C 0.322 175.387 174.900 0.274 0.000 0.975 59 G CA 0.334 45.528 45.100 0.156 0.000 0.642 59 G HN 0.564 nan 8.290 nan 0.000 0.536 60 F N -0.083 119.914 119.950 0.079 0.000 2.043 60 F HA 0.605 5.135 4.527 0.005 0.000 0.236 60 F C 0.616 176.457 175.800 0.068 0.000 1.117 60 F CA 0.492 58.547 58.000 0.092 0.000 1.263 60 F CB 0.547 39.603 39.000 0.093 0.000 1.642 60 F HN 0.309 nan 8.300 nan 0.000 0.518 61 M N 0.071 119.598 119.600 -0.121 0.000 2.895 61 M HA 0.423 4.906 4.480 0.006 0.000 0.271 61 M C -2.116 174.126 176.300 -0.097 0.000 1.174 61 M CA -0.846 54.337 55.300 -0.195 0.000 0.816 61 M CB 1.982 34.258 32.600 -0.541 0.000 1.647 61 M HN -0.056 nan 8.290 nan 0.000 0.506 62 C N 1.523 120.851 119.300 0.046 0.000 2.322 62 C HA 0.753 5.217 4.460 0.006 0.000 0.324 62 C C -0.608 174.544 174.990 0.270 0.000 1.249 62 C CA -0.337 58.763 59.018 0.137 0.000 1.453 62 C CB 0.881 28.680 27.740 0.098 0.000 2.145 62 C HN 0.858 nan 8.230 nan 0.000 0.466 63 Q N 2.022 121.873 119.800 0.085 0.000 2.282 63 Q HA 0.713 5.057 4.340 0.006 0.000 0.260 63 Q C 0.015 175.743 176.000 -0.453 0.000 0.964 63 Q CA -0.073 55.628 55.803 -0.170 0.000 0.880 63 Q CB 1.813 30.369 28.738 -0.302 0.000 1.286 63 Q HN 0.960 nan 8.270 nan 0.000 0.445 64 G N 0.006 108.255 108.800 -0.917 0.000 2.753 64 G HA2 0.557 4.521 3.960 0.006 0.000 0.303 64 G HA3 0.557 4.521 3.960 0.006 0.000 0.303 64 G C 0.075 174.439 174.900 -0.893 0.000 1.242 64 G CA -0.125 44.398 45.100 -0.961 0.000 0.810 64 G HN 1.133 nan 8.290 nan 0.000 0.515 65 G N -0.743 107.762 108.800 -0.492 0.000 2.176 65 G HA2 -0.180 3.784 3.960 0.006 0.000 0.232 65 G HA3 -0.180 3.784 3.960 0.006 0.000 0.232 65 G C 0.057 175.025 174.900 0.114 0.000 0.986 65 G CA 0.706 45.845 45.100 0.065 0.000 0.643 65 G HN 0.938 nan 8.290 nan 0.000 0.522 66 D N 0.881 121.210 120.400 -0.118 0.000 2.494 66 D HA 0.463 5.107 4.640 0.006 0.000 0.217 66 D C 1.412 177.452 176.300 -0.434 0.000 1.153 66 D CA -0.965 52.836 54.000 -0.332 0.000 0.954 66 D CB -0.681 39.869 40.800 -0.417 0.000 1.034 66 D HN 0.327 nan 8.370 nan 0.000 0.518 67 F N 0.897 120.679 119.950 -0.280 0.000 2.797 67 F HA 0.157 4.687 4.527 0.006 0.000 0.302 67 F C 1.723 177.229 175.800 -0.490 0.000 1.130 67 F CA 0.268 58.005 58.000 -0.438 0.000 1.387 67 F CB -0.564 38.376 39.000 -0.101 0.000 1.107 67 F HN 0.154 nan 8.300 nan 0.000 0.577 68 T N -2.336 111.882 114.554 -0.561 0.000 2.988 68 T HA 0.184 4.538 4.350 0.006 0.000 0.240 68 T C 1.879 176.485 174.700 -0.156 0.000 1.014 68 T CA 0.116 62.053 62.100 -0.272 0.000 1.155 68 T CB -0.123 68.547 68.868 -0.329 0.000 0.872 68 T HN 0.163 nan 8.240 nan 0.000 0.440 69 R N 0.157 120.522 120.500 -0.225 0.000 2.237 69 R HA 0.203 4.547 4.340 0.006 0.000 0.195 69 R C 0.127 176.433 176.300 0.011 0.000 0.956 69 R CA 0.438 56.488 56.100 -0.082 0.000 1.029 69 R CB -0.494 29.734 30.300 -0.120 0.000 0.972 69 R HN 0.662 nan 8.270 nan 0.000 0.493 70 H N 0.589 119.589 119.070 -0.116 0.000 2.791 70 H HA -0.161 4.399 4.556 0.006 0.000 0.302 70 H C 0.129 175.385 175.328 -0.120 0.000 1.198 70 H CA 1.107 57.099 56.048 -0.093 0.000 1.145 70 H CB -1.614 28.131 29.762 -0.029 0.000 1.385 70 H HN 0.495 nan 8.280 nan 0.000 0.409 71 N N -2.481 116.127 118.700 -0.152 0.000 1.986 71 N HA 0.233 4.977 4.740 0.006 0.000 0.227 71 N C 1.262 176.568 175.510 -0.339 0.000 1.387 71 N CA 0.475 53.432 53.050 -0.155 0.000 0.810 71 N CB 0.789 39.240 38.487 -0.060 0.000 1.140 71 N HN 0.428 nan 8.380 nan 0.000 0.504 72 G N -0.207 108.188 108.800 -0.676 0.000 2.176 72 G HA2 -0.318 3.645 3.960 0.006 0.000 0.232 72 G HA3 -0.318 3.645 3.960 0.006 0.000 0.232 72 G C 0.874 175.611 174.900 -0.272 0.000 0.986 72 G CA 0.817 45.471 45.100 -0.744 0.000 0.643 72 G HN 0.822 nan 8.290 nan 0.000 0.522 73 T N -2.293 112.131 114.554 -0.217 0.000 3.001 73 T HA 0.567 4.920 4.350 0.006 0.000 0.251 73 T C 1.510 176.122 174.700 -0.147 0.000 1.040 73 T CA 1.221 63.242 62.100 -0.132 0.000 0.985 73 T CB 0.887 69.700 68.868 -0.091 0.000 1.011 73 T HN 1.279 nan 8.240 nan 0.000 0.509 74 G N 0.271 108.944 108.800 -0.211 0.000 3.019 74 G HA2 0.627 4.591 3.960 0.006 0.000 0.152 74 G HA3 0.627 4.591 3.960 0.006 0.000 0.152 74 G C 0.376 175.087 174.900 -0.315 0.000 1.320 74 G CA -0.377 44.577 45.100 -0.242 0.000 1.013 74 G HN 1.193 nan 8.290 nan 0.000 0.593 75 G N -1.225 107.278 108.800 -0.495 0.000 2.690 75 G HA2 0.410 4.374 3.960 0.006 0.000 0.686 75 G HA3 0.410 4.374 3.960 0.006 0.000 0.686 75 G C -0.541 174.083 174.900 -0.460 0.000 1.277 75 G CA 0.213 44.871 45.100 -0.738 0.000 0.799 75 G HN 1.422 nan 8.290 nan 0.000 0.613 76 K N -1.319 118.836 120.400 -0.409 0.000 2.575 76 K HA 0.803 5.127 4.320 0.006 0.000 0.279 76 K C 0.209 176.891 176.600 0.135 0.000 0.969 76 K CA -0.307 55.921 56.287 -0.098 0.000 0.868 76 K CB 1.401 33.798 32.500 -0.172 0.000 1.457 76 K HN 1.588 nan 8.250 nan 0.000 0.426 77 S N 0.587 116.397 115.700 0.184 0.000 2.686 77 S HA 0.273 4.747 4.470 0.006 0.000 0.270 77 S C 1.304 175.958 174.600 0.089 0.000 1.194 77 S CA -0.626 57.698 58.200 0.207 0.000 0.990 77 S CB 0.113 63.540 63.200 0.378 0.000 1.029 77 S HN 0.815 nan 8.310 nan 0.000 0.560 78 I N -2.465 117.973 120.570 -0.220 0.000 3.564 78 I HA 0.235 4.409 4.170 0.006 0.000 0.294 78 I C 0.090 175.968 176.117 -0.398 0.000 1.289 78 I CA 0.139 61.272 61.300 -0.279 0.000 1.325 78 I CB -0.575 37.097 38.000 -0.547 0.000 1.039 78 I HN 0.593 nan 8.210 nan 0.000 0.474 79 Y N 1.903 122.194 120.300 -0.015 0.000 2.658 79 Y HA 0.606 5.160 4.550 0.007 0.000 0.276 79 Y C 1.437 177.350 175.900 0.022 0.000 1.167 79 Y CA 0.022 58.099 58.100 -0.038 0.000 1.230 79 Y CB 0.438 38.816 38.460 -0.135 0.000 1.144 79 Y HN 0.384 nan 8.280 nan 0.000 0.529 80 G N 0.721 109.596 108.800 0.125 0.000 2.433 80 G HA2 -0.249 3.715 3.960 0.006 0.000 0.211 80 G HA3 -0.249 3.715 3.960 0.006 0.000 0.211 80 G C 0.479 175.416 174.900 0.062 0.000 1.214 80 G CA 0.264 45.416 45.100 0.086 0.000 1.271 80 G HN 0.286 nan 8.290 nan 0.000 0.503 81 E N -0.180 120.070 120.200 0.083 0.000 2.419 81 E HA 0.386 4.740 4.350 0.006 0.000 0.197 81 E C 0.205 176.881 176.600 0.127 0.000 0.920 81 E CA 0.359 56.792 56.400 0.056 0.000 1.085 81 E CB 0.484 30.192 29.700 0.015 0.000 1.084 81 E HN 0.169 nan 8.360 nan 0.000 0.490 82 K N 0.027 120.520 120.400 0.154 0.000 2.385 82 K HA 0.409 4.732 4.320 0.006 0.000 0.248 82 K C -1.146 175.626 176.600 0.288 0.000 0.955 82 K CA -0.645 55.750 56.287 0.179 0.000 0.816 82 K CB 1.607 34.143 32.500 0.061 0.000 1.250 82 K HN 0.184 nan 8.250 nan 0.000 0.434 83 F N -0.789 119.203 119.950 0.071 0.000 2.613 83 F HA 0.589 5.120 4.527 0.006 0.000 0.314 83 F C 0.099 175.902 175.800 0.005 0.000 1.075 83 F CA -1.245 56.776 58.000 0.035 0.000 0.945 83 F CB 0.980 40.005 39.000 0.041 0.000 1.310 83 F HN 0.403 nan 8.300 nan 0.000 0.467 84 E N 0.675 120.919 120.200 0.074 0.000 2.422 84 E HA 0.012 4.366 4.350 0.006 0.000 0.260 84 E C -1.050 175.473 176.600 -0.129 0.000 1.108 84 E CA -0.226 56.153 56.400 -0.035 0.000 0.943 84 E CB 0.332 30.038 29.700 0.010 0.000 0.961 84 E HN 0.614 nan 8.360 nan 0.000 0.443 85 D N 2.208 122.520 120.400 -0.146 0.000 2.346 85 D HA -0.025 4.619 4.640 0.006 0.000 0.260 85 D C 0.863 177.010 176.300 -0.255 0.000 1.252 85 D CA 0.176 54.030 54.000 -0.244 0.000 0.895 85 D CB 0.929 41.596 40.800 -0.222 0.000 1.097 85 D HN 0.626 nan 8.370 nan 0.000 0.489 86 E N 2.787 122.872 120.200 -0.191 0.000 2.038 86 E HA -0.234 4.120 4.350 0.006 0.000 0.195 86 E C 0.113 176.583 176.600 -0.217 0.000 1.000 86 E CA 1.217 57.542 56.400 -0.125 0.000 0.803 86 E CB 0.301 29.986 29.700 -0.026 0.000 0.750 86 E HN 0.672 nan 8.360 nan 0.000 0.448 87 N N -3.191 115.283 118.700 -0.377 0.000 3.355 87 N HA 0.097 4.841 4.740 0.006 0.000 0.238 87 N C -1.462 173.699 175.510 -0.582 0.000 1.466 87 N CA -0.651 52.161 53.050 -0.396 0.000 0.882 87 N CB -0.009 38.401 38.487 -0.129 0.000 1.406 87 N HN -0.056 nan 8.380 nan 0.000 0.500 88 F N 0.031 120.009 119.950 0.048 0.000 2.818 88 F HA 0.540 5.069 4.527 0.004 0.000 0.369 88 F C 1.010 176.832 175.800 0.036 0.000 1.327 88 F CA -0.730 57.302 58.000 0.053 0.000 1.211 88 F CB -0.193 38.843 39.000 0.061 0.000 1.036 88 F HN 0.449 nan 8.300 nan 0.000 0.510 89 I N -0.234 120.407 120.570 0.118 0.000 2.202 89 I HA -0.187 3.987 4.170 0.006 0.000 0.242 89 I C 0.884 177.031 176.117 0.050 0.000 1.091 89 I CA 1.146 62.488 61.300 0.070 0.000 1.368 89 I CB -0.080 37.933 38.000 0.022 0.000 1.058 89 I HN -0.008 nan 8.210 nan 0.000 0.410 90 L N 1.194 122.440 121.223 0.038 0.000 2.350 90 L HA 0.266 4.609 4.340 0.006 0.000 0.275 90 L C -0.045 176.823 176.870 -0.004 0.000 1.099 90 L CA -0.176 54.658 54.840 -0.009 0.000 0.808 90 L CB 0.690 42.733 42.059 -0.027 0.000 1.149 90 L HN 0.039 nan 8.230 nan 0.000 0.442 91 K N 0.320 120.703 120.400 -0.028 0.000 2.221 91 K HA 0.389 4.713 4.320 0.006 0.000 0.243 91 K C -0.887 175.667 176.600 -0.076 0.000 0.968 91 K CA -0.962 55.320 56.287 -0.010 0.000 0.846 91 K CB 1.250 33.782 32.500 0.054 0.000 1.141 91 K HN 0.431 nan 8.250 nan 0.000 0.434 92 H N 0.937 120.026 119.070 0.032 0.000 3.045 92 H HA 0.003 4.562 4.556 0.005 0.000 0.254 92 H C 0.917 176.247 175.328 0.004 0.000 1.747 92 H CA -0.015 56.039 56.048 0.010 0.000 1.444 92 H CB -0.299 29.452 29.762 -0.018 0.000 1.778 92 H HN 0.654 nan 8.280 nan 0.000 0.544 93 T N -1.477 113.124 114.554 0.078 0.000 3.023 93 T HA 0.202 4.556 4.350 0.006 0.000 0.266 93 T C 1.187 175.925 174.700 0.064 0.000 1.093 93 T CA 0.502 62.639 62.100 0.061 0.000 1.129 93 T CB 0.389 69.276 68.868 0.032 0.000 0.899 93 T HN 0.578 nan 8.240 nan 0.000 0.491 94 G N 0.735 109.577 108.800 0.070 0.000 2.341 94 G HA2 0.497 4.461 3.960 0.006 0.000 0.299 94 G HA3 0.497 4.461 3.960 0.006 0.000 0.299 94 G C -3.346 171.599 174.900 0.074 0.000 1.274 94 G CA -1.201 43.941 45.100 0.070 0.000 0.853 94 G HN -0.019 nan 8.290 nan 0.000 0.493 95 P HA 0.357 nan 4.420 nan 0.000 0.266 95 P C 0.944 178.275 177.300 0.052 0.000 1.195 95 P CA 2.043 65.184 63.100 0.068 0.000 0.768 95 P CB 1.008 32.742 31.700 0.056 0.000 0.838 96 G N 2.353 111.185 108.800 0.054 0.000 2.213 96 G HA2 -0.197 3.767 3.960 0.006 0.000 0.236 96 G HA3 -0.197 3.767 3.960 0.006 0.000 0.236 96 G C 0.214 175.120 174.900 0.010 0.000 0.991 96 G CA -0.556 44.566 45.100 0.035 0.000 0.629 96 G HN 0.454 nan 8.290 nan 0.000 0.517 97 I N 1.346 121.919 120.570 0.004 0.000 2.618 97 I HA 0.283 4.457 4.170 0.006 0.000 0.284 97 I C 0.494 176.491 176.117 -0.199 0.000 1.146 97 I CA -0.305 60.951 61.300 -0.074 0.000 1.425 97 I CB 0.972 38.954 38.000 -0.031 0.000 1.383 97 I HN 0.188 nan 8.210 nan 0.000 0.562 98 L N 7.243 128.204 121.223 -0.436 0.000 2.287 98 L HA 0.452 4.795 4.340 0.006 0.000 0.287 98 L C -0.102 176.191 176.870 -0.960 0.000 1.022 98 L CA 0.473 54.860 54.840 -0.754 0.000 0.814 98 L CB 1.300 42.670 42.059 -1.149 0.000 1.217 98 L HN 0.637 nan 8.230 nan 0.000 0.420 99 S N 4.953 120.160 115.700 -0.822 0.000 2.595 99 S HA 0.707 5.181 4.470 0.006 0.000 0.281 99 S C -0.708 173.771 174.600 -0.202 0.000 1.117 99 S CA -0.857 57.015 58.200 -0.546 0.000 0.873 99 S CB 1.143 63.964 63.200 -0.633 0.000 1.108 99 S HN 0.547 nan 8.310 nan 0.000 0.477 100 M N 3.119 122.890 119.600 0.285 0.000 2.185 100 M HA 0.413 4.896 4.480 0.006 0.000 0.357 100 M C 0.491 177.119 176.300 0.547 0.000 1.260 100 M CA -0.318 55.210 55.300 0.381 0.000 1.124 100 M CB 0.346 33.089 32.600 0.238 0.000 1.600 100 M HN 0.787 nan 8.290 nan 0.000 0.467 101 A N 5.113 128.252 122.820 0.531 0.000 2.304 101 A HA 0.719 5.043 4.320 0.006 0.000 0.271 101 A C 0.180 177.985 177.584 0.368 0.000 1.091 101 A CA -0.477 51.897 52.037 0.563 0.000 0.812 101 A CB 0.619 19.838 19.000 0.365 0.000 1.056 101 A HN 1.023 nan 8.150 nan 0.000 0.489 102 N N -1.751 117.138 118.700 0.315 0.000 3.308 102 N HA 0.516 5.260 4.740 0.006 0.000 0.276 102 N C -0.902 174.670 175.510 0.104 0.000 1.533 102 N CA -0.233 52.900 53.050 0.138 0.000 0.878 102 N CB 1.443 39.959 38.487 0.049 0.000 1.566 102 N HN 0.750 nan 8.380 nan 0.000 0.546 103 A N -0.183 122.663 122.820 0.044 0.000 2.985 103 A HA 0.707 5.031 4.320 0.006 0.000 0.303 103 A C 0.671 178.264 177.584 0.015 0.000 1.048 103 A CA 0.214 52.272 52.037 0.035 0.000 1.016 103 A CB -0.824 18.189 19.000 0.022 0.000 1.118 103 A HN 1.486 nan 8.150 nan 0.000 0.529 104 G N 0.170 108.971 108.800 0.001 0.000 2.566 104 G HA2 0.047 4.011 3.960 0.006 0.000 0.599 104 G HA3 0.047 4.011 3.960 0.006 0.000 0.599 104 G C -3.321 171.569 174.900 -0.016 0.000 1.292 104 G CA -0.837 44.256 45.100 -0.011 0.000 0.922 104 G HN 0.213 nan 8.290 nan 0.000 0.514 105 P HA 0.199 nan 4.420 nan 0.000 0.262 105 P C 0.173 177.478 177.300 0.008 0.000 1.182 105 P CA 0.623 63.739 63.100 0.026 0.000 0.761 105 P CB 0.161 31.884 31.700 0.038 0.000 0.795 106 N N 0.446 119.145 118.700 -0.002 0.000 2.738 106 N HA -0.139 4.605 4.740 0.006 0.000 0.249 106 N C -0.148 175.324 175.510 -0.063 0.000 1.047 106 N CA 1.579 54.603 53.050 -0.043 0.000 0.707 106 N CB -1.999 36.482 38.487 -0.010 0.000 0.937 106 N HN 0.581 nan 8.380 nan 0.000 0.545 107 T N -3.901 110.600 114.554 -0.088 0.000 3.487 107 T HA 0.165 4.519 4.350 0.006 0.000 0.287 107 T C 0.056 174.684 174.700 -0.120 0.000 1.004 107 T CA -0.667 61.390 62.100 -0.072 0.000 0.977 107 T CB 0.286 69.137 68.868 -0.027 0.000 1.180 107 T HN 0.043 nan 8.240 nan 0.000 0.490 108 N N 1.327 119.843 118.700 -0.307 0.000 2.497 108 N HA 0.401 5.144 4.740 0.006 0.000 0.268 108 N C 0.755 176.144 175.510 -0.203 0.000 1.171 108 N CA 0.364 53.146 53.050 -0.445 0.000 0.948 108 N CB 1.752 39.520 38.487 -1.198 0.000 1.069 108 N HN 0.598 nan 8.380 nan 0.000 0.460 109 G N 0.553 109.374 108.800 0.035 0.000 2.667 109 G HA2 0.052 4.016 3.960 0.006 0.000 0.209 109 G HA3 0.052 4.016 3.960 0.006 0.000 0.209 109 G C 0.675 175.753 174.900 0.296 0.000 1.963 109 G CA 0.096 45.302 45.100 0.176 0.000 0.728 109 G HN 0.535 nan 8.290 nan 0.000 0.807 110 S N -0.982 114.863 115.700 0.242 0.000 2.628 110 S HA 0.271 4.745 4.470 0.006 0.000 0.246 110 S C 0.647 175.578 174.600 0.551 0.000 1.062 110 S CA -0.140 58.320 58.200 0.433 0.000 1.028 110 S CB 0.168 63.617 63.200 0.415 0.000 0.985 110 S HN 0.379 nan 8.310 nan 0.000 0.551 111 Q N 1.360 121.338 119.800 0.297 0.000 2.337 111 Q HA 0.495 4.839 4.340 0.006 0.000 0.270 111 Q C -0.756 175.444 176.000 0.333 0.000 1.002 111 Q CA 0.054 55.979 55.803 0.204 0.000 0.888 111 Q CB 0.473 29.269 28.738 0.096 0.000 1.222 111 Q HN 0.663 nan 8.270 nan 0.000 0.400 112 F N 0.003 120.103 119.950 0.249 0.000 2.692 112 F HA 0.795 5.325 4.527 0.005 0.000 0.320 112 F C -1.309 174.643 175.800 0.254 0.000 1.123 112 F CA -1.725 56.428 58.000 0.255 0.000 0.961 112 F CB 1.114 40.301 39.000 0.312 0.000 1.383 112 F HN 0.412 nan 8.300 nan 0.000 0.483 113 F N -0.348 119.741 119.950 0.232 0.000 2.601 113 F HA 0.826 5.356 4.527 0.005 0.000 0.309 113 F C -1.889 174.015 175.800 0.173 0.000 1.089 113 F CA -1.738 56.315 58.000 0.088 0.000 0.940 113 F CB 1.492 40.422 39.000 -0.117 0.000 1.273 113 F HN 0.473 nan 8.300 nan 0.000 0.450 114 I N 2.815 123.602 120.570 0.361 0.000 2.362 114 I HA 0.353 4.526 4.170 0.006 0.000 0.289 114 I C -0.580 175.671 176.117 0.223 0.000 0.994 114 I CA -0.681 60.757 61.300 0.230 0.000 1.158 114 I CB 1.315 39.503 38.000 0.314 0.000 1.315 114 I HN 0.702 nan 8.210 nan 0.000 0.451 115 C N 3.633 123.045 119.300 0.188 0.000 2.601 115 C HA 0.232 4.696 4.460 0.006 0.000 0.409 115 C C 1.756 176.828 174.990 0.136 0.000 1.293 115 C CA -0.284 58.846 59.018 0.188 0.000 2.101 115 C CB 0.384 28.249 27.740 0.208 0.000 2.639 115 C HN 0.875 nan 8.230 nan 0.000 0.592 116 T N -1.416 113.222 114.554 0.140 0.000 3.085 116 T HA 0.545 4.899 4.350 0.006 0.000 0.264 116 T C 0.046 174.821 174.700 0.124 0.000 1.019 116 T CA 0.400 62.569 62.100 0.116 0.000 0.910 116 T CB 0.099 69.030 68.868 0.105 0.000 1.059 116 T HN 1.105 nan 8.240 nan 0.000 0.542 117 A N 0.899 123.809 122.820 0.150 0.000 2.586 117 A HA 0.656 4.980 4.320 0.006 0.000 0.290 117 A C -1.171 176.491 177.584 0.130 0.000 1.086 117 A CA -1.188 50.934 52.037 0.141 0.000 0.665 117 A CB 0.954 20.057 19.000 0.172 0.000 1.279 117 A HN 0.275 nan 8.150 nan 0.000 0.423 118 K N 0.699 121.166 120.400 0.110 0.000 2.416 118 K HA 0.361 4.685 4.320 0.006 0.000 0.283 118 K C -0.130 176.478 176.600 0.014 0.000 1.037 118 K CA 1.010 57.347 56.287 0.083 0.000 0.995 118 K CB 0.205 32.760 32.500 0.092 0.000 0.938 118 K HN 0.817 nan 8.250 nan 0.000 0.475 119 T N 1.632 116.090 114.554 -0.159 0.000 3.585 119 T HA 0.074 4.428 4.350 0.006 0.000 0.252 119 T C 0.761 175.054 174.700 -0.679 0.000 1.382 119 T CA -0.788 60.816 62.100 -0.827 0.000 1.584 119 T CB 0.613 68.972 68.868 -0.848 0.000 0.892 119 T HN 0.745 nan 8.240 nan 0.000 0.671 120 E N 1.607 121.699 120.200 -0.181 0.000 2.209 120 E HA -0.207 4.146 4.350 0.006 0.000 0.196 120 E C 1.332 177.958 176.600 0.044 0.000 0.993 120 E CA 1.160 57.568 56.400 0.014 0.000 0.819 120 E CB -0.696 29.079 29.700 0.125 0.000 0.745 120 E HN 0.968 nan 8.360 nan 0.000 0.477 121 W N 1.016 122.318 121.300 0.004 0.000 2.721 121 W HA 0.166 4.829 4.660 0.005 0.000 0.245 121 W C 1.473 177.996 176.519 0.006 0.000 1.276 121 W CA 0.109 57.448 57.345 -0.010 0.000 1.342 121 W CB -0.476 28.958 29.460 -0.044 0.000 1.135 121 W HN -0.090 nan 8.180 nan 0.000 0.654 122 L N 0.819 121.813 121.223 -0.381 0.000 2.554 122 L HA 0.118 4.462 4.340 0.006 0.000 0.225 122 L C 0.328 177.218 176.870 0.032 0.000 1.104 122 L CA -0.127 54.564 54.840 -0.249 0.000 0.866 122 L CB -0.699 40.911 42.059 -0.748 0.000 1.047 122 L HN -0.242 nan 8.230 nan 0.000 0.468 123 D N 1.292 121.749 120.400 0.094 0.000 2.493 123 D HA 0.218 4.862 4.640 0.006 0.000 0.240 123 D C 1.290 177.593 176.300 0.005 0.000 1.142 123 D CA 1.385 55.504 54.000 0.200 0.000 0.872 123 D CB 1.067 41.957 40.800 0.151 0.000 1.173 123 D HN 0.283 nan 8.370 nan 0.000 0.467 124 G N 2.374 111.088 108.800 -0.144 0.000 2.179 124 G HA2 -0.375 3.589 3.960 0.006 0.000 0.260 124 G HA3 -0.375 3.589 3.960 0.006 0.000 0.260 124 G C 1.085 175.334 174.900 -1.084 0.000 0.977 124 G CA 0.594 45.231 45.100 -0.771 0.000 0.641 124 G HN 0.533 nan 8.290 nan 0.000 0.533 125 K N -0.802 119.359 120.400 -0.398 0.000 2.387 125 K HA 0.196 4.520 4.320 0.006 0.000 0.197 125 K C 0.331 176.859 176.600 -0.120 0.000 1.127 125 K CA 0.101 56.246 56.287 -0.237 0.000 0.950 125 K CB 0.516 32.981 32.500 -0.058 0.000 1.017 125 K HN 0.518 nan 8.250 nan 0.000 0.519 126 H N 0.494 119.786 119.070 0.370 0.000 2.589 126 H HA 0.225 4.785 4.556 0.007 0.000 0.351 126 H C -0.871 174.795 175.328 0.563 0.000 1.074 126 H CA -0.787 55.565 56.048 0.505 0.000 1.203 126 H CB 2.270 32.377 29.762 0.576 0.000 1.558 126 H HN -0.234 nan 8.280 nan 0.000 0.522 127 V N 4.336 124.536 119.914 0.475 0.000 2.415 127 V HA -0.015 4.109 4.120 0.006 0.000 0.267 127 V C 0.611 176.867 176.094 0.269 0.000 1.042 127 V CA -0.321 62.144 62.300 0.275 0.000 1.000 127 V CB 0.494 32.353 31.823 0.059 0.000 1.015 127 V HN 0.414 nan 8.190 nan 0.000 0.478 128 V N 7.309 127.301 119.914 0.130 0.000 2.508 128 V HA 0.218 4.342 4.120 0.006 0.000 0.281 128 V C 0.548 176.733 176.094 0.151 0.000 1.041 128 V CA 0.250 62.528 62.300 -0.037 0.000 1.016 128 V CB 0.548 32.246 31.823 -0.208 0.000 0.984 128 V HN 0.935 nan 8.190 nan 0.000 0.478 129 F N 1.896 121.791 119.950 -0.090 0.000 2.915 129 F HA 0.807 5.337 4.527 0.005 0.000 0.347 129 F C 0.476 176.025 175.800 -0.420 0.000 1.104 129 F CA 0.087 58.038 58.000 -0.081 0.000 1.126 129 F CB 0.265 39.202 39.000 -0.105 0.000 1.145 129 F HN 0.593 nan 8.300 nan 0.000 0.541 130 G N 1.118 109.258 108.800 -1.100 0.000 2.489 130 G HA2 0.553 4.517 3.960 0.006 0.000 0.305 130 G HA3 0.553 4.517 3.960 0.006 0.000 0.305 130 G C -2.100 172.230 174.900 -0.949 0.000 1.311 130 G CA -0.738 43.438 45.100 -1.540 0.000 0.813 130 G HN 0.413 nan 8.290 nan 0.000 0.480 131 K N -1.437 118.568 120.400 -0.659 0.000 2.587 131 K HA 0.641 4.965 4.320 0.006 0.000 0.276 131 K C -1.139 175.418 176.600 -0.071 0.000 0.956 131 K CA -0.961 55.197 56.287 -0.213 0.000 0.857 131 K CB 1.785 34.294 32.500 0.015 0.000 1.431 131 K HN 0.474 nan 8.250 nan 0.000 0.420 132 V N 2.916 122.824 119.914 -0.009 0.000 2.599 132 V HA -0.014 4.109 4.120 0.006 0.000 0.300 132 V C 1.195 177.225 176.094 -0.107 0.000 1.034 132 V CA 0.387 62.622 62.300 -0.108 0.000 1.115 132 V CB 0.910 32.673 31.823 -0.101 0.000 0.934 132 V HN 0.911 nan 8.190 nan 0.000 0.485 133 K N 3.107 123.410 120.400 -0.161 0.000 2.266 133 K HA 0.203 4.526 4.320 0.006 0.000 0.209 133 K C 0.383 176.923 176.600 -0.100 0.000 1.065 133 K CA 0.261 56.491 56.287 -0.095 0.000 0.946 133 K CB 0.509 32.962 32.500 -0.079 0.000 1.069 133 K HN 0.691 nan 8.250 nan 0.000 0.472 134 E N -0.786 119.326 120.200 -0.146 0.000 2.312 134 E HA 0.304 4.657 4.350 0.006 0.000 0.267 134 E C -0.431 176.079 176.600 -0.150 0.000 0.894 134 E CA -0.162 56.168 56.400 -0.116 0.000 0.773 134 E CB 1.838 31.482 29.700 -0.093 0.000 1.241 134 E HN 0.482 nan 8.360 nan 0.000 0.432 135 G N 1.592 110.333 108.800 -0.099 0.000 2.132 135 G HA2 -0.304 3.660 3.960 0.006 0.000 0.228 135 G HA3 -0.304 3.660 3.960 0.006 0.000 0.228 135 G C 0.749 175.602 174.900 -0.078 0.000 1.000 135 G CA 0.553 45.601 45.100 -0.087 0.000 0.693 135 G HN 0.441 nan 8.290 nan 0.000 0.515 136 M N 1.830 121.390 119.600 -0.065 0.000 2.279 136 M HA -0.022 4.461 4.480 0.006 0.000 0.264 136 M C 2.411 178.700 176.300 -0.018 0.000 1.062 136 M CA 2.305 57.582 55.300 -0.039 0.000 1.099 136 M CB -0.460 32.125 32.600 -0.025 0.000 1.394 136 M HN 0.571 nan 8.290 nan 0.000 0.426 137 N N 0.233 118.923 118.700 -0.016 0.000 2.244 137 N HA -0.170 4.574 4.740 0.006 0.000 0.183 137 N C 1.435 176.948 175.510 0.004 0.000 1.016 137 N CA 1.548 54.596 53.050 -0.003 0.000 0.866 137 N CB -0.712 37.773 38.487 -0.003 0.000 0.980 137 N HN 0.346 nan 8.380 nan 0.000 0.430 138 I N 1.126 121.695 120.570 -0.002 0.000 2.353 138 I HA -0.086 4.087 4.170 0.006 0.000 0.248 138 I C 2.368 178.488 176.117 0.006 0.000 1.119 138 I CA 0.407 61.713 61.300 0.011 0.000 1.417 138 I CB -1.010 36.995 38.000 0.008 0.000 1.078 138 I HN -0.047 nan 8.210 nan 0.000 0.421 139 V N 1.036 120.945 119.914 -0.008 0.000 2.343 139 V HA -0.232 3.892 4.120 0.006 0.000 0.247 139 V C 2.391 178.489 176.094 0.007 0.000 1.051 139 V CA 1.563 63.857 62.300 -0.009 0.000 1.036 139 V CB -0.729 31.100 31.823 0.010 0.000 0.654 139 V HN 0.412 nan 8.190 nan 0.000 0.451 140 E N 0.402 120.610 120.200 0.014 0.000 2.153 140 E HA -0.158 4.196 4.350 0.006 0.000 0.194 140 E C 2.305 178.918 176.600 0.021 0.000 0.988 140 E CA 1.219 57.629 56.400 0.018 0.000 0.811 140 E CB -0.316 29.392 29.700 0.013 0.000 0.746 140 E HN 0.616 nan 8.360 nan 0.000 0.466 141 A N 0.930 123.773 122.820 0.037 0.000 1.898 141 A HA -0.160 4.163 4.320 0.006 0.000 0.216 141 A C 2.131 179.809 177.584 0.158 0.000 1.181 141 A CA 1.181 53.263 52.037 0.075 0.000 0.620 141 A CB -0.381 18.680 19.000 0.102 0.000 0.819 141 A HN 0.124 nan 8.150 nan 0.000 0.442 142 M N -1.004 118.673 119.600 0.129 0.000 2.159 142 M HA -0.165 4.318 4.480 0.006 0.000 0.263 142 M C 2.099 178.487 176.300 0.146 0.000 1.063 142 M CA 1.831 57.222 55.300 0.152 0.000 1.110 142 M CB -0.342 32.217 32.600 -0.068 0.000 1.374 142 M HN 0.593 nan 8.290 nan 0.000 0.411 143 E N 0.715 120.952 120.200 0.061 0.000 2.160 143 E HA -0.197 4.157 4.350 0.006 0.000 0.195 143 E C 1.775 178.383 176.600 0.013 0.000 0.991 143 E CA 1.034 57.459 56.400 0.041 0.000 0.810 143 E CB 0.121 29.840 29.700 0.031 0.000 0.742 143 E HN 0.459 nan 8.360 nan 0.000 0.466 144 R N -0.904 119.565 120.500 -0.052 0.000 2.316 144 R HA -0.039 4.305 4.340 0.006 0.000 0.202 144 R C 0.967 177.053 176.300 -0.356 0.000 1.029 144 R CA 0.446 56.420 56.100 -0.210 0.000 1.018 144 R CB 0.061 30.180 30.300 -0.301 0.000 0.888 144 R HN 0.216 nan 8.270 nan 0.000 0.471 145 F N -0.270 119.684 119.950 0.006 0.000 2.695 145 F HA 0.241 4.771 4.527 0.006 0.000 0.303 145 F C 1.638 177.449 175.800 0.019 0.000 1.091 145 F CA -0.471 57.536 58.000 0.013 0.000 1.300 145 F CB 0.529 39.537 39.000 0.012 0.000 1.071 145 F HN -0.029 nan 8.300 nan 0.000 0.578 146 G N -0.205 108.671 108.800 0.128 0.000 2.532 146 G HA2 0.520 4.483 3.960 0.006 0.000 0.291 146 G HA3 0.520 4.483 3.960 0.006 0.000 0.291 146 G C -0.551 174.387 174.900 0.063 0.000 1.349 146 G CA 0.000 45.157 45.100 0.095 0.000 1.038 146 G HN 0.178 nan 8.290 nan 0.000 0.518 147 S N -2.493 113.242 115.700 0.058 0.000 2.656 147 S HA 0.405 4.879 4.470 0.006 0.000 0.273 147 S C 0.786 175.417 174.600 0.051 0.000 1.168 147 S CA -0.807 57.421 58.200 0.047 0.000 0.817 147 S CB 1.810 65.037 63.200 0.047 0.000 1.146 147 S HN 0.519 nan 8.310 nan 0.000 0.475 148 R N 1.142 121.668 120.500 0.043 0.000 2.096 148 R HA -0.077 4.267 4.340 0.006 0.000 0.235 148 R C 1.538 177.870 176.300 0.053 0.000 1.127 148 R CA 1.750 57.878 56.100 0.046 0.000 0.968 148 R CB -0.535 29.782 30.300 0.028 0.000 0.861 148 R HN 0.829 nan 8.270 nan 0.000 0.440 149 N N -0.410 118.317 118.700 0.045 0.000 2.398 149 N HA -0.010 4.733 4.740 0.006 0.000 0.188 149 N C 1.049 176.590 175.510 0.050 0.000 1.122 149 N CA 1.131 54.208 53.050 0.046 0.000 0.866 149 N CB 0.860 39.369 38.487 0.037 0.000 0.970 149 N HN 0.301 nan 8.380 nan 0.000 0.462 150 G N 0.099 108.930 108.800 0.051 0.000 2.234 150 G HA2 -0.301 3.662 3.960 0.006 0.000 0.235 150 G HA3 -0.301 3.662 3.960 0.006 0.000 0.235 150 G C 0.023 174.949 174.900 0.044 0.000 0.997 150 G CA 0.215 45.338 45.100 0.038 0.000 0.623 150 G HN 0.594 nan 8.290 nan 0.000 0.514 151 K N 2.711 123.145 120.400 0.055 0.000 2.451 151 K HA 0.488 4.812 4.320 0.006 0.000 0.280 151 K C 1.033 177.680 176.600 0.078 0.000 1.020 151 K CA 0.714 57.041 56.287 0.066 0.000 1.008 151 K CB 0.314 32.850 32.500 0.060 0.000 0.917 151 K HN 0.514 nan 8.250 nan 0.000 0.478 152 T N 0.661 115.271 114.554 0.094 0.000 2.889 152 T HA 0.181 4.535 4.350 0.006 0.000 0.291 152 T C 1.114 175.888 174.700 0.124 0.000 0.995 152 T CA -0.183 61.989 62.100 0.121 0.000 1.092 152 T CB 1.366 70.311 68.868 0.128 0.000 0.954 152 T HN 0.518 nan 8.240 nan 0.000 0.506 153 S N 1.679 117.481 115.700 0.170 0.000 2.436 153 S HA 0.135 4.608 4.470 0.006 0.000 0.228 153 S C 0.580 175.273 174.600 0.155 0.000 1.014 153 S CA 0.142 58.440 58.200 0.163 0.000 0.950 153 S CB -0.330 62.982 63.200 0.186 0.000 0.784 153 S HN 0.772 nan 8.310 nan 0.000 0.504 154 K N 0.278 120.765 120.400 0.145 0.000 2.480 154 K HA 0.429 4.753 4.320 0.006 0.000 0.258 154 K C -1.291 175.288 176.600 -0.034 0.000 0.990 154 K CA -1.019 55.278 56.287 0.016 0.000 0.857 154 K CB 1.094 33.531 32.500 -0.106 0.000 1.384 154 K HN -0.155 nan 8.250 nan 0.000 0.446 155 K N 2.072 122.444 120.400 -0.047 0.000 2.349 155 K HA 0.251 4.575 4.320 0.006 0.000 0.289 155 K C -0.159 176.410 176.600 -0.052 0.000 1.064 155 K CA -0.225 56.053 56.287 -0.015 0.000 0.947 155 K CB 0.111 32.612 32.500 0.002 0.000 1.007 155 K HN 0.417 nan 8.250 nan 0.000 0.478 156 I N 4.009 124.586 120.570 0.012 0.000 2.306 156 I HA 0.100 4.273 4.170 0.006 0.000 0.288 156 I C 0.838 177.060 176.117 0.175 0.000 1.036 156 I CA -0.396 60.921 61.300 0.028 0.000 1.221 156 I CB 0.217 38.242 38.000 0.040 0.000 1.385 156 I HN 0.490 nan 8.210 nan 0.000 0.472 157 T N 3.817 118.445 114.554 0.125 0.000 2.942 157 T HA 0.704 5.057 4.350 0.006 0.000 0.289 157 T C 0.014 174.808 174.700 0.157 0.000 1.044 157 T CA -0.739 61.452 62.100 0.152 0.000 1.023 157 T CB 2.125 71.043 68.868 0.083 0.000 1.123 157 T HN 0.270 nan 8.240 nan 0.000 0.512 158 I N 2.498 123.130 120.570 0.103 0.000 2.241 158 I HA 0.309 4.483 4.170 0.006 0.000 0.294 158 I C 1.695 177.824 176.117 0.021 0.000 1.145 158 I CA -0.781 60.530 61.300 0.019 0.000 1.261 158 I CB 0.407 38.266 38.000 -0.234 0.000 1.475 158 I HN 0.965 nan 8.210 nan 0.000 0.533 159 A N 4.133 126.991 122.820 0.063 0.000 1.908 159 A HA -0.163 4.161 4.320 0.006 0.000 0.218 159 A C 0.785 178.404 177.584 0.059 0.000 1.181 159 A CA 1.644 53.717 52.037 0.060 0.000 0.627 159 A CB -0.142 18.902 19.000 0.072 0.000 0.818 159 A HN 0.662 nan 8.150 nan 0.000 0.445 160 D N -3.727 116.724 120.400 0.086 0.000 2.609 160 D HA 0.518 5.162 4.640 0.006 0.000 0.239 160 D C -1.231 175.088 176.300 0.031 0.000 1.229 160 D CA 0.212 54.264 54.000 0.087 0.000 0.808 160 D CB 1.829 42.741 40.800 0.187 0.000 1.448 160 D HN 0.593 nan 8.370 nan 0.000 0.433 161 C N 0.535 119.740 119.300 -0.160 0.000 3.285 161 C HA 1.111 5.575 4.460 0.006 0.000 0.325 161 C C 0.100 174.676 174.990 -0.690 0.000 1.304 161 C CA -0.016 58.694 59.018 -0.513 0.000 1.319 161 C CB 1.087 28.738 27.740 -0.148 0.000 1.640 161 C HN 0.850 nan 8.230 nan 0.000 0.477 162 G N 0.465 108.607 108.800 -1.096 0.000 2.348 162 G HA2 0.532 4.495 3.960 0.006 0.000 0.296 162 G HA3 0.532 4.495 3.960 0.006 0.000 0.296 162 G C -2.369 172.434 174.900 -0.162 0.000 1.258 162 G CA -0.413 44.426 45.100 -0.435 0.000 0.868 162 G HN 1.078 nan 8.290 nan 0.000 0.488 163 Q N -0.474 119.398 119.800 0.121 0.000 2.312 163 Q HA 0.679 5.022 4.340 0.006 0.000 0.263 163 Q C 0.169 176.332 176.000 0.271 0.000 0.995 163 Q CA -0.695 55.219 55.803 0.184 0.000 0.853 163 Q CB 1.748 30.539 28.738 0.088 0.000 1.300 163 Q HN 0.440 nan 8.270 nan 0.000 0.448 164 L N 1.555 122.927 121.223 0.249 0.000 2.262 164 L HA 0.326 4.670 4.340 0.006 0.000 0.197 164 L C 0.571 177.494 176.870 0.088 0.000 1.073 164 L CA 0.367 55.300 54.840 0.156 0.000 0.800 164 L CB 0.263 42.396 42.059 0.123 0.000 0.987 164 L HN 0.601 nan 8.230 nan 0.000 0.470 165 E N 0.000 120.249 120.200 0.082 0.000 2.725 165 E HA 0.000 4.354 4.350 0.006 0.000 0.291 165 E CA 0.000 56.433 56.400 0.055 0.000 0.976 165 E CB 0.000 29.725 29.700 0.042 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440