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 1cwm_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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 V N 4.045 123.980 119.914 0.034 0.000 2.789 2 V HA 0.596 4.718 4.120 0.005 0.000 0.311 2 V C -0.567 175.558 176.094 0.051 0.000 1.073 2 V CA -0.759 61.565 62.300 0.040 0.000 0.921 2 V CB 2.769 34.612 31.823 0.033 0.000 1.009 2 V HN 1.014 nan 8.190 nan 0.000 0.426 3 N N 5.874 124.613 118.700 0.065 0.000 2.513 3 N HA 0.315 5.057 4.740 0.005 0.000 0.268 3 N C -2.536 173.008 175.510 0.057 0.000 1.180 3 N CA -0.962 52.134 53.050 0.076 0.000 0.948 3 N CB 0.945 39.501 38.487 0.114 0.000 1.083 3 N HN 0.482 nan 8.380 nan 0.000 0.455 4 P HA 0.052 nan 4.420 nan 0.000 0.271 4 P C -0.919 176.413 177.300 0.054 0.000 1.218 4 P CA -0.048 63.085 63.100 0.055 0.000 0.780 4 P CB 0.816 32.553 31.700 0.061 0.000 0.901 5 T N 1.790 116.385 114.554 0.068 0.000 2.797 5 T HA 0.479 4.832 4.350 0.005 0.000 0.279 5 T C 0.209 174.991 174.700 0.136 0.000 0.991 5 T CA -0.455 61.694 62.100 0.081 0.000 0.979 5 T CB 1.086 69.992 68.868 0.063 0.000 0.943 5 T HN 0.359 nan 8.240 nan 0.000 0.444 6 V N 0.810 120.837 119.914 0.188 0.000 3.113 6 V HA 1.003 5.126 4.120 0.005 0.000 0.316 6 V C -1.067 175.194 176.094 0.278 0.000 1.125 6 V CA -1.450 60.986 62.300 0.227 0.000 1.026 6 V CB 1.704 33.664 31.823 0.229 0.000 1.080 6 V HN 0.835 nan 8.190 nan 0.000 0.444 7 F N -0.503 119.558 119.950 0.185 0.000 2.613 7 F HA 0.938 5.468 4.527 0.005 0.000 0.314 7 F C -1.898 174.137 175.800 0.391 0.000 1.075 7 F CA -1.351 56.721 58.000 0.119 0.000 0.945 7 F CB 1.847 40.887 39.000 0.067 0.000 1.310 7 F HN 0.444 nan 8.300 nan 0.000 0.467 8 F N 1.136 121.237 119.950 0.253 0.000 2.540 8 F HA 0.440 4.970 4.527 0.005 0.000 0.317 8 F C -0.734 175.261 175.800 0.325 0.000 1.104 8 F CA -1.521 56.605 58.000 0.209 0.000 0.913 8 F CB 1.865 41.062 39.000 0.330 0.000 1.170 8 F HN 0.443 nan 8.300 nan 0.000 0.450 9 D N 3.455 124.136 120.400 0.469 0.000 2.233 9 D HA 0.371 5.014 4.640 0.005 0.000 0.240 9 D C -0.057 176.390 176.300 0.245 0.000 1.074 9 D CA -0.114 54.085 54.000 0.331 0.000 0.838 9 D CB 1.777 42.751 40.800 0.289 0.000 1.124 9 D HN 0.056 nan 8.370 nan 0.000 0.475 10 I N 1.466 122.161 120.570 0.208 0.000 2.428 10 I HA 0.566 4.739 4.170 0.005 0.000 0.296 10 I C 0.519 176.697 176.117 0.102 0.000 0.985 10 I CA -0.961 60.442 61.300 0.172 0.000 1.260 10 I CB 0.920 39.009 38.000 0.148 0.000 1.389 10 I HN 0.283 nan 8.210 nan 0.000 0.484 11 A N 5.735 128.599 122.820 0.073 0.000 2.413 11 A HA 0.809 5.132 4.320 0.005 0.000 0.307 11 A C -1.137 176.431 177.584 -0.028 0.000 1.087 11 A CA -0.522 51.530 52.037 0.026 0.000 0.750 11 A CB 1.829 20.846 19.000 0.028 0.000 1.296 11 A HN 0.378 nan 8.150 nan 0.000 0.423 12 V N 2.327 122.191 119.914 -0.083 0.000 2.376 12 V HA 0.339 4.461 4.120 0.005 0.000 0.287 12 V C -0.707 175.297 176.094 -0.149 0.000 1.015 12 V CA -0.355 61.818 62.300 -0.212 0.000 0.834 12 V CB 0.965 32.582 31.823 -0.343 0.000 1.001 12 V HN 0.989 nan 8.190 nan 0.000 0.428 13 D N 4.634 124.960 120.400 -0.122 0.000 2.692 13 D HA -0.206 4.437 4.640 0.005 0.000 0.233 13 D C 1.419 177.695 176.300 -0.040 0.000 1.172 13 D CA 1.821 55.779 54.000 -0.070 0.000 0.636 13 D CB -0.958 39.801 40.800 -0.069 0.000 1.028 13 D HN 1.353 nan 8.370 nan 0.000 0.419 14 G N -0.837 107.946 108.800 -0.029 0.000 2.212 14 G HA2 -0.349 3.614 3.960 0.005 0.000 0.266 14 G HA3 -0.349 3.614 3.960 0.005 0.000 0.266 14 G C 0.076 174.973 174.900 -0.005 0.000 0.978 14 G CA 0.409 45.503 45.100 -0.011 0.000 0.632 14 G HN 0.419 nan 8.290 nan 0.000 0.537 15 E N 1.561 121.752 120.200 -0.014 0.000 2.194 15 E HA 0.362 4.714 4.350 0.005 0.000 0.284 15 E C -2.392 174.212 176.600 0.005 0.000 1.035 15 E CA -1.906 54.492 56.400 -0.003 0.000 0.836 15 E CB 1.191 30.887 29.700 -0.006 0.000 1.070 15 E HN 0.182 nan 8.360 nan 0.000 0.401 16 P HA -0.030 nan 4.420 nan 0.000 0.267 16 P C 0.308 177.628 177.300 0.035 0.000 1.209 16 P CA -0.063 63.056 63.100 0.033 0.000 0.763 16 P CB 0.607 32.328 31.700 0.036 0.000 0.816 17 L N 3.643 124.893 121.223 0.045 0.000 2.265 17 L HA 0.560 4.902 4.340 0.005 0.000 0.195 17 L C 0.882 177.783 176.870 0.050 0.000 1.083 17 L CA 1.849 56.719 54.840 0.050 0.000 0.798 17 L CB -0.632 41.461 42.059 0.057 0.000 0.989 17 L HN 0.606 nan 8.230 nan 0.000 0.472 18 G N -0.911 107.926 108.800 0.061 0.000 2.315 18 G HA2 0.249 4.212 3.960 0.005 0.000 0.294 18 G HA3 0.249 4.212 3.960 0.005 0.000 0.294 18 G C -1.617 173.331 174.900 0.079 0.000 1.300 18 G CA -0.664 44.467 45.100 0.052 0.000 0.843 18 G HN 0.228 nan 8.290 nan 0.000 0.527 19 R N -0.455 120.079 120.500 0.056 0.000 2.407 19 R HA 0.719 5.062 4.340 0.005 0.000 0.303 19 R C -0.977 175.330 176.300 0.011 0.000 0.981 19 R CA -0.493 55.657 56.100 0.084 0.000 0.905 19 R CB 1.686 32.006 30.300 0.032 0.000 1.099 19 R HN 0.412 nan 8.270 nan 0.000 0.459 20 V N 3.417 123.322 119.914 -0.015 0.000 2.555 20 V HA 0.453 4.576 4.120 0.005 0.000 0.302 20 V C -0.468 175.344 176.094 -0.470 0.000 1.038 20 V CA -0.699 61.441 62.300 -0.266 0.000 0.887 20 V CB 1.734 33.350 31.823 -0.345 0.000 0.991 20 V HN 0.995 nan 8.190 nan 0.000 0.434 21 S N 3.370 118.745 115.700 -0.542 0.000 2.566 21 S HA 0.901 5.374 4.470 0.005 0.000 0.298 21 S C -1.196 173.008 174.600 -0.659 0.000 1.083 21 S CA -0.640 57.283 58.200 -0.462 0.000 0.978 21 S CB 1.820 64.939 63.200 -0.136 0.000 1.073 21 S HN 0.337 nan 8.310 nan 0.000 0.491 22 F N 0.280 120.150 119.950 -0.134 0.000 2.551 22 F HA 0.552 5.082 4.527 0.005 0.000 0.316 22 F C 0.230 175.906 175.800 -0.206 0.000 1.089 22 F CA -0.811 57.049 58.000 -0.234 0.000 0.915 22 F CB 1.813 40.590 39.000 -0.373 0.000 1.186 22 F HN 0.763 nan 8.300 nan 0.000 0.456 23 E N 3.378 123.532 120.200 -0.077 0.000 2.197 23 E HA 0.542 4.895 4.350 0.005 0.000 0.281 23 E C -1.548 174.810 176.600 -0.404 0.000 0.995 23 E CA -0.469 55.840 56.400 -0.151 0.000 0.808 23 E CB 0.983 30.620 29.700 -0.104 0.000 1.093 23 E HN 0.628 nan 8.360 nan 0.000 0.394 24 L N 4.553 125.604 121.223 -0.286 0.000 2.307 24 L HA 0.354 4.697 4.340 0.005 0.000 0.284 24 L C -0.586 176.160 176.870 -0.207 0.000 1.023 24 L CA -0.985 53.653 54.840 -0.336 0.000 0.810 24 L CB 0.919 42.949 42.059 -0.049 0.000 1.231 24 L HN 0.627 nan 8.230 nan 0.000 0.423 25 F N 2.093 122.061 119.950 0.030 0.000 2.626 25 F HA 0.221 4.751 4.527 0.005 0.000 0.353 25 F C 1.368 177.199 175.800 0.052 0.000 1.230 25 F CA -0.639 57.377 58.000 0.026 0.000 1.298 25 F CB -0.250 38.752 39.000 0.002 0.000 1.670 25 F HN 0.574 nan 8.300 nan 0.000 0.633 26 A N 0.628 123.561 122.820 0.188 0.000 2.121 26 A HA -0.158 4.165 4.320 0.005 0.000 0.218 26 A C 2.122 179.774 177.584 0.114 0.000 1.154 26 A CA 1.480 53.596 52.037 0.132 0.000 0.679 26 A CB -0.464 18.591 19.000 0.092 0.000 0.795 26 A HN 0.559 nan 8.150 nan 0.000 0.458 27 D N -0.441 120.034 120.400 0.125 0.000 2.277 27 D HA -0.092 4.550 4.640 0.005 0.000 0.208 27 D C 1.485 177.824 176.300 0.066 0.000 0.962 27 D CA 1.072 55.120 54.000 0.080 0.000 0.865 27 D CB -0.144 40.695 40.800 0.066 0.000 0.939 27 D HN 0.474 nan 8.370 nan 0.000 0.510 28 K N -0.127 120.330 120.400 0.095 0.000 2.367 28 K HA 0.125 4.448 4.320 0.005 0.000 0.198 28 K C 0.509 177.156 176.600 0.080 0.000 1.132 28 K CA 0.453 56.778 56.287 0.063 0.000 0.941 28 K CB 1.751 34.271 32.500 0.034 0.000 1.052 28 K HN 0.077 nan 8.250 nan 0.000 0.507 29 V N 0.105 120.097 119.914 0.129 0.000 2.361 29 V HA 0.230 4.353 4.120 0.005 0.000 0.252 29 V C -2.217 173.941 176.094 0.108 0.000 0.986 29 V CA -1.547 60.822 62.300 0.114 0.000 1.033 29 V CB 0.728 32.647 31.823 0.160 0.000 1.282 29 V HN -0.084 nan 8.190 nan 0.000 0.514 30 P HA -0.234 nan 4.420 nan 0.000 0.215 30 P C 1.501 178.837 177.300 0.060 0.000 1.157 30 P CA 1.761 64.899 63.100 0.064 0.000 0.874 30 P CB 0.591 32.316 31.700 0.040 0.000 0.790 31 K N -0.641 119.780 120.400 0.036 0.000 2.057 31 K HA -0.065 4.257 4.320 0.005 0.000 0.206 31 K C 2.046 178.693 176.600 0.077 0.000 1.050 31 K CA 1.734 58.029 56.287 0.013 0.000 0.935 31 K CB -0.436 31.987 32.500 -0.128 0.000 0.715 31 K HN 0.012 nan 8.250 nan 0.000 0.439 32 T N 0.602 115.231 114.554 0.126 0.000 2.777 32 T HA -0.053 4.300 4.350 0.005 0.000 0.266 32 T C 1.865 176.526 174.700 -0.065 0.000 1.040 32 T CA 1.131 63.301 62.100 0.117 0.000 1.141 32 T CB -0.239 68.679 68.868 0.083 0.000 0.868 32 T HN 0.379 nan 8.240 nan 0.000 0.444 33 A N 1.614 124.459 122.820 0.043 0.000 1.877 33 A HA -0.124 4.199 4.320 0.005 0.000 0.216 33 A C 2.232 179.872 177.584 0.094 0.000 1.186 33 A CA 1.943 54.045 52.037 0.108 0.000 0.620 33 A CB -0.627 18.455 19.000 0.137 0.000 0.822 33 A HN 0.437 nan 8.150 nan 0.000 0.443 34 E N 0.694 120.933 120.200 0.065 0.000 2.058 34 E HA -0.232 4.120 4.350 0.005 0.000 0.194 34 E C 1.818 178.387 176.600 -0.051 0.000 0.997 34 E CA 1.804 58.219 56.400 0.025 0.000 0.801 34 E CB -0.511 29.219 29.700 0.050 0.000 0.746 34 E HN 0.632 nan 8.360 nan 0.000 0.450 35 N N -0.928 117.725 118.700 -0.079 0.000 2.061 35 N HA -0.212 4.530 4.740 0.005 0.000 0.193 35 N C 1.664 177.128 175.510 -0.077 0.000 1.030 35 N CA 1.763 54.694 53.050 -0.198 0.000 0.856 35 N CB -0.537 37.861 38.487 -0.147 0.000 1.023 35 N HN 0.278 nan 8.380 nan 0.000 0.424 36 F N 0.916 120.802 119.950 -0.106 0.000 2.206 36 F HA 0.122 4.652 4.527 0.005 0.000 0.298 36 F C 2.538 178.344 175.800 0.009 0.000 1.090 36 F CA 0.829 58.837 58.000 0.013 0.000 1.323 36 F CB -0.229 38.784 39.000 0.022 0.000 1.028 36 F HN -0.006 nan 8.300 nan 0.000 0.492 37 R N 0.320 120.900 120.500 0.134 0.000 2.070 37 R HA -0.157 4.186 4.340 0.005 0.000 0.233 37 R C 2.318 178.553 176.300 -0.108 0.000 1.137 37 R CA 1.454 57.581 56.100 0.046 0.000 0.945 37 R CB -0.698 29.634 30.300 0.052 0.000 0.845 37 R HN 0.349 nan 8.270 nan 0.000 0.430 38 A N 0.856 123.572 122.820 -0.174 0.000 1.969 38 A HA -0.074 4.249 4.320 0.005 0.000 0.218 38 A C 2.179 179.524 177.584 -0.399 0.000 1.169 38 A CA 0.931 52.807 52.037 -0.268 0.000 0.635 38 A CB -0.364 18.462 19.000 -0.291 0.000 0.810 38 A HN 0.328 nan 8.150 nan 0.000 0.445 39 L N -0.529 120.404 121.223 -0.484 0.000 2.217 39 L HA -0.098 4.245 4.340 0.005 0.000 0.211 39 L C 2.584 179.035 176.870 -0.698 0.000 1.107 39 L CA 1.161 55.547 54.840 -0.757 0.000 0.783 39 L CB -0.263 41.142 42.059 -1.091 0.000 0.919 39 L HN 0.295 nan 8.230 nan 0.000 0.442 40 S N -0.853 114.599 115.700 -0.414 0.000 2.414 40 S HA -0.115 4.358 4.470 0.005 0.000 0.227 40 S C 2.055 176.534 174.600 -0.202 0.000 1.022 40 S CA 1.557 59.656 58.200 -0.168 0.000 0.958 40 S CB -0.164 63.012 63.200 -0.040 0.000 0.797 40 S HN 0.611 nan 8.310 nan 0.000 0.493 41 T N -1.349 113.075 114.554 -0.216 0.000 3.043 41 T HA 0.298 4.651 4.350 0.005 0.000 0.263 41 T C 1.649 176.210 174.700 -0.232 0.000 1.094 41 T CA 0.984 62.973 62.100 -0.186 0.000 1.127 41 T CB -0.282 68.497 68.868 -0.148 0.000 0.905 41 T HN 0.533 nan 8.240 nan 0.000 0.490 42 G N 2.340 110.938 108.800 -0.336 0.000 2.162 42 G HA2 -0.359 3.604 3.960 0.005 0.000 0.260 42 G HA3 -0.359 3.604 3.960 0.005 0.000 0.260 42 G C 0.697 175.371 174.900 -0.375 0.000 0.976 42 G CA 0.648 45.517 45.100 -0.385 0.000 0.655 42 G HN 0.798 nan 8.290 nan 0.000 0.533 43 E N -0.103 119.898 120.200 -0.332 0.000 2.333 43 E HA -0.089 4.264 4.350 0.005 0.000 0.198 43 E C 1.649 178.048 176.600 -0.335 0.000 1.007 43 E CA 0.989 57.225 56.400 -0.275 0.000 0.845 43 E CB -0.116 29.456 29.700 -0.213 0.000 0.766 43 E HN 0.333 nan 8.360 nan 0.000 0.507 44 K N 0.054 120.132 120.400 -0.537 0.000 2.444 44 K HA 0.099 4.421 4.320 0.005 0.000 0.193 44 K C 1.115 177.365 176.600 -0.583 0.000 1.024 44 K CA 0.686 56.614 56.287 -0.599 0.000 1.077 44 K CB 0.846 32.810 32.500 -0.892 0.000 0.833 44 K HN 0.399 nan 8.250 nan 0.000 0.517 45 G N 1.501 110.004 108.800 -0.495 0.000 2.159 45 G HA2 -0.236 3.727 3.960 0.005 0.000 0.227 45 G HA3 -0.236 3.727 3.960 0.005 0.000 0.227 45 G C -0.050 174.735 174.900 -0.193 0.000 0.986 45 G CA 0.189 45.143 45.100 -0.243 0.000 0.651 45 G HN 0.313 nan 8.290 nan 0.000 0.523 46 F N -2.490 117.290 119.950 -0.283 0.000 2.713 46 F HA 0.849 5.378 4.527 0.004 0.000 0.311 46 F C 0.401 175.785 175.800 -0.693 0.000 1.141 46 F CA -0.675 57.062 58.000 -0.438 0.000 0.939 46 F CB 0.872 39.639 39.000 -0.389 0.000 1.325 46 F HN 1.120 nan 8.300 nan 0.000 0.453 47 G N -0.133 108.144 108.800 -0.872 0.000 2.336 47 G HA2 0.226 4.189 3.960 0.005 0.000 0.286 47 G HA3 0.226 4.189 3.960 0.005 0.000 0.286 47 G C -1.416 173.044 174.900 -0.732 0.000 1.269 47 G CA -0.564 43.928 45.100 -1.013 0.000 0.873 47 G HN 0.602 nan 8.290 nan 0.000 0.494 48 Y N 0.612 120.693 120.300 -0.364 0.000 2.457 48 Y HA 0.277 4.830 4.550 0.004 0.000 0.292 48 Y C 1.888 177.647 175.900 -0.235 0.000 1.125 48 Y CA 0.430 58.389 58.100 -0.236 0.000 1.254 48 Y CB 0.011 38.255 38.460 -0.360 0.000 1.012 48 Y HN 0.320 nan 8.280 nan 0.000 0.555 49 K N 0.488 120.829 120.400 -0.098 0.000 2.472 49 K HA 0.185 4.508 4.320 0.005 0.000 0.280 49 K C 1.175 177.758 176.600 -0.028 0.000 1.028 49 K CA 1.058 57.294 56.287 -0.084 0.000 1.045 49 K CB -0.178 32.266 32.500 -0.093 0.000 0.902 49 K HN 0.526 nan 8.250 nan 0.000 0.478 50 G N 2.326 111.121 108.800 -0.009 0.000 2.179 50 G HA2 -0.313 3.650 3.960 0.005 0.000 0.260 50 G HA3 -0.313 3.650 3.960 0.005 0.000 0.260 50 G C 0.063 175.001 174.900 0.063 0.000 0.977 50 G CA 0.513 45.626 45.100 0.022 0.000 0.641 50 G HN 0.817 nan 8.290 nan 0.000 0.533 51 S N -0.653 115.101 115.700 0.089 0.000 2.681 51 S HA 0.757 5.230 4.470 0.005 0.000 0.270 51 S C 0.720 175.377 174.600 0.096 0.000 1.209 51 S CA -0.020 58.282 58.200 0.171 0.000 0.988 51 S CB 1.901 65.247 63.200 0.245 0.000 1.006 51 S HN 1.767 nan 8.310 nan 0.000 0.558 52 C N -1.000 118.374 119.300 0.124 0.000 2.719 52 C HA 0.822 5.285 4.460 0.005 0.000 0.327 52 C C -0.667 174.336 174.990 0.021 0.000 1.238 52 C CA -1.317 57.768 59.018 0.112 0.000 1.727 52 C CB -0.334 27.493 27.740 0.146 0.000 2.256 52 C HN 0.722 nan 8.230 nan 0.000 0.489 53 F N 2.527 122.533 119.950 0.093 0.000 2.404 53 F HA 0.304 4.834 4.527 0.004 0.000 0.359 53 F C 1.990 177.811 175.800 0.035 0.000 1.134 53 F CA -0.022 58.002 58.000 0.040 0.000 1.160 53 F CB 0.321 39.349 39.000 0.047 0.000 1.186 53 F HN 0.795 nan 8.300 nan 0.000 0.526 54 H N 2.183 121.312 119.070 0.099 0.000 2.563 54 H HA 0.242 4.800 4.556 0.004 0.000 0.264 54 H C 0.293 175.674 175.328 0.088 0.000 0.957 54 H CA 0.026 56.124 56.048 0.083 0.000 1.173 54 H CB 0.407 30.190 29.762 0.036 0.000 1.420 54 H HN 0.470 nan 8.280 nan 0.000 0.551 55 R N 0.836 121.150 120.500 -0.310 0.000 2.512 55 R HA 0.500 4.843 4.340 0.005 0.000 0.291 55 R C -1.831 174.427 176.300 -0.069 0.000 1.097 55 R CA -0.427 55.564 56.100 -0.181 0.000 0.940 55 R CB 1.385 31.497 30.300 -0.313 0.000 1.198 55 R HN 0.110 nan 8.270 nan 0.000 0.429 56 I N 6.200 126.780 120.570 0.016 0.000 2.478 56 I HA 0.403 4.576 4.170 0.005 0.000 0.287 56 I C -0.523 175.629 176.117 0.058 0.000 1.042 56 I CA -0.725 60.597 61.300 0.037 0.000 1.067 56 I CB 2.292 40.331 38.000 0.066 0.000 1.233 56 I HN 0.494 nan 8.210 nan 0.000 0.431 57 I N 7.779 128.391 120.570 0.070 0.000 2.420 57 I HA 0.325 4.497 4.170 0.005 0.000 0.282 57 I C -2.388 173.816 176.117 0.144 0.000 1.019 57 I CA -2.031 59.351 61.300 0.137 0.000 1.130 57 I CB 1.748 39.907 38.000 0.264 0.000 1.262 57 I HN 0.164 nan 8.210 nan 0.000 0.454 58 P HA -0.016 nan 4.420 nan 0.000 0.261 58 P C 0.967 178.343 177.300 0.125 0.000 1.173 58 P CA 0.945 64.096 63.100 0.085 0.000 0.760 58 P CB 0.530 32.257 31.700 0.046 0.000 0.783 59 G N 1.517 110.394 108.800 0.128 0.000 2.205 59 G HA2 -0.345 3.618 3.960 0.005 0.000 0.261 59 G HA3 -0.345 3.618 3.960 0.005 0.000 0.261 59 G C 0.371 175.438 174.900 0.279 0.000 0.980 59 G CA 0.303 45.498 45.100 0.159 0.000 0.632 59 G HN 0.515 nan 8.290 nan 0.000 0.533 60 F N 0.636 120.641 119.950 0.092 0.000 2.373 60 F HA 0.743 5.272 4.527 0.004 0.000 0.253 60 F C 0.622 176.487 175.800 0.109 0.000 0.954 60 F CA 1.534 59.604 58.000 0.117 0.000 1.136 60 F CB 0.146 39.214 39.000 0.113 0.000 1.342 60 F HN 0.519 nan 8.300 nan 0.000 0.701 61 M N -0.491 118.977 119.600 -0.221 0.000 3.012 61 M HA 0.478 4.961 4.480 0.005 0.000 0.272 61 M C -1.959 174.265 176.300 -0.126 0.000 1.187 61 M CA -1.252 53.903 55.300 -0.243 0.000 0.813 61 M CB 1.577 33.896 32.600 -0.468 0.000 1.626 61 M HN -0.046 nan 8.290 nan 0.000 0.507 62 C N 1.258 120.566 119.300 0.014 0.000 2.319 62 C HA 0.800 5.263 4.460 0.005 0.000 0.323 62 C C -0.608 174.527 174.990 0.242 0.000 1.277 62 C CA -0.365 58.717 59.018 0.106 0.000 1.517 62 C CB 1.026 28.790 27.740 0.040 0.000 2.206 62 C HN 0.848 nan 8.230 nan 0.000 0.486 63 Q N 1.732 121.604 119.800 0.121 0.000 2.312 63 Q HA 0.686 5.029 4.340 0.005 0.000 0.263 63 Q C -0.039 175.771 176.000 -0.316 0.000 0.995 63 Q CA -0.042 55.696 55.803 -0.109 0.000 0.853 63 Q CB 1.772 30.353 28.738 -0.262 0.000 1.300 63 Q HN 1.005 nan 8.270 nan 0.000 0.448 64 G N 0.081 108.391 108.800 -0.817 0.000 2.815 64 G HA2 0.566 4.529 3.960 0.005 0.000 0.305 64 G HA3 0.566 4.529 3.960 0.005 0.000 0.305 64 G C 0.104 174.499 174.900 -0.842 0.000 1.277 64 G CA -0.123 44.408 45.100 -0.949 0.000 0.795 64 G HN 1.075 nan 8.290 nan 0.000 0.528 65 G N -0.719 107.843 108.800 -0.396 0.000 2.176 65 G HA2 -0.200 3.763 3.960 0.005 0.000 0.232 65 G HA3 -0.200 3.763 3.960 0.005 0.000 0.232 65 G C 0.158 175.154 174.900 0.160 0.000 0.986 65 G CA 0.753 45.945 45.100 0.152 0.000 0.643 65 G HN 0.981 nan 8.290 nan 0.000 0.522 66 D N 0.940 121.317 120.400 -0.038 0.000 2.494 66 D HA 0.447 5.090 4.640 0.005 0.000 0.217 66 D C 1.492 177.620 176.300 -0.285 0.000 1.153 66 D CA -0.915 52.940 54.000 -0.242 0.000 0.954 66 D CB -0.717 39.875 40.800 -0.346 0.000 1.034 66 D HN 0.335 nan 8.370 nan 0.000 0.518 67 F N 0.924 120.796 119.950 -0.131 0.000 2.780 67 F HA 0.106 4.636 4.527 0.004 0.000 0.299 67 F C 1.852 177.420 175.800 -0.386 0.000 1.146 67 F CA 0.503 58.398 58.000 -0.174 0.000 1.428 67 F CB -0.735 38.276 39.000 0.018 0.000 1.115 67 F HN 0.174 nan 8.300 nan 0.000 0.583 68 T N -1.961 112.244 114.554 -0.583 0.000 2.925 68 T HA 0.144 4.497 4.350 0.005 0.000 0.245 68 T C 1.866 176.306 174.700 -0.433 0.000 1.025 68 T CA 0.221 62.098 62.100 -0.371 0.000 1.149 68 T CB -0.167 68.499 68.868 -0.337 0.000 0.866 68 T HN 0.177 nan 8.240 nan 0.000 0.437 69 R N 0.286 120.514 120.500 -0.453 0.000 2.282 69 R HA 0.199 4.542 4.340 0.005 0.000 0.195 69 R C 0.259 176.430 176.300 -0.215 0.000 0.909 69 R CA 0.564 56.508 56.100 -0.259 0.000 1.039 69 R CB -0.517 29.668 30.300 -0.193 0.000 1.015 69 R HN 0.724 nan 8.270 nan 0.000 0.513 70 H N 0.583 119.574 119.070 -0.132 0.000 2.921 70 H HA -0.149 4.410 4.556 0.005 0.000 0.281 70 H C 0.297 175.510 175.328 -0.192 0.000 1.165 70 H CA 1.154 57.132 56.048 -0.116 0.000 1.151 70 H CB -1.758 27.983 29.762 -0.034 0.000 1.311 70 H HN 0.438 nan 8.280 nan 0.000 0.361 71 N N -1.739 116.785 118.700 -0.293 0.000 2.081 71 N HA 0.242 4.985 4.740 0.005 0.000 0.230 71 N C 1.356 176.547 175.510 -0.531 0.000 1.351 71 N CA 0.584 53.446 53.050 -0.313 0.000 0.840 71 N CB 0.720 39.144 38.487 -0.106 0.000 1.189 71 N HN 0.493 nan 8.380 nan 0.000 0.503 72 G N 0.246 108.569 108.800 -0.795 0.000 2.234 72 G HA2 -0.346 3.616 3.960 0.005 0.000 0.235 72 G HA3 -0.346 3.616 3.960 0.005 0.000 0.235 72 G C 0.962 175.748 174.900 -0.190 0.000 0.997 72 G CA 0.758 45.614 45.100 -0.407 0.000 0.623 72 G HN 0.712 nan 8.290 nan 0.000 0.514 73 T N -1.126 113.316 114.554 -0.186 0.000 3.081 73 T HA 0.554 4.906 4.350 0.005 0.000 0.250 73 T C 1.428 176.036 174.700 -0.153 0.000 1.100 73 T CA 1.319 63.343 62.100 -0.127 0.000 1.038 73 T CB 0.802 69.612 68.868 -0.096 0.000 0.962 73 T HN 1.407 nan 8.240 nan 0.000 0.516 74 G N -0.075 108.592 108.800 -0.221 0.000 3.234 74 G HA2 0.640 4.602 3.960 0.005 0.000 0.159 74 G HA3 0.640 4.602 3.960 0.005 0.000 0.159 74 G C 0.253 174.951 174.900 -0.337 0.000 1.175 74 G CA -0.364 44.578 45.100 -0.264 0.000 0.900 74 G HN 1.043 nan 8.290 nan 0.000 0.621 75 G N -1.068 107.401 108.800 -0.553 0.000 2.758 75 G HA2 0.394 4.357 3.960 0.005 0.000 0.686 75 G HA3 0.394 4.357 3.960 0.005 0.000 0.686 75 G C -0.509 174.108 174.900 -0.471 0.000 1.389 75 G CA 0.285 44.884 45.100 -0.834 0.000 0.845 75 G HN 1.476 nan 8.290 nan 0.000 0.572 76 K N -1.441 118.755 120.400 -0.340 0.000 2.575 76 K HA 0.790 5.113 4.320 0.005 0.000 0.279 76 K C 0.213 176.909 176.600 0.160 0.000 0.969 76 K CA -0.355 55.898 56.287 -0.056 0.000 0.868 76 K CB 1.303 33.727 32.500 -0.126 0.000 1.457 76 K HN 1.541 nan 8.250 nan 0.000 0.426 77 S N 0.385 116.207 115.700 0.204 0.000 2.661 77 S HA 0.250 4.723 4.470 0.005 0.000 0.265 77 S C 1.323 175.983 174.600 0.099 0.000 1.225 77 S CA -0.578 57.749 58.200 0.211 0.000 0.986 77 S CB 0.030 63.456 63.200 0.375 0.000 1.008 77 S HN 0.820 nan 8.310 nan 0.000 0.565 78 I N -2.355 118.098 120.570 -0.195 0.000 3.564 78 I HA 0.199 4.372 4.170 0.005 0.000 0.294 78 I C 0.385 176.293 176.117 -0.348 0.000 1.289 78 I CA 0.396 61.545 61.300 -0.251 0.000 1.325 78 I CB -0.495 37.183 38.000 -0.536 0.000 1.039 78 I HN 0.520 nan 8.210 nan 0.000 0.474 79 Y N 2.198 122.480 120.300 -0.030 0.000 2.467 79 Y HA 0.606 5.159 4.550 0.006 0.000 0.250 79 Y C 1.310 177.218 175.900 0.014 0.000 1.155 79 Y CA -0.167 57.901 58.100 -0.053 0.000 1.249 79 Y CB 0.258 38.622 38.460 -0.160 0.000 1.146 79 Y HN 0.366 nan 8.280 nan 0.000 0.524 80 G N -0.406 108.477 108.800 0.138 0.000 2.331 80 G HA2 -0.157 3.806 3.960 0.005 0.000 0.402 80 G HA3 -0.157 3.806 3.960 0.005 0.000 0.402 80 G C 0.290 175.248 174.900 0.097 0.000 1.275 80 G CA -0.345 44.813 45.100 0.097 0.000 1.003 80 G HN -0.100 nan 8.290 nan 0.000 0.500 81 E N 0.280 120.515 120.200 0.059 0.000 2.085 81 E HA -0.067 4.286 4.350 0.005 0.000 0.194 81 E C 0.833 177.499 176.600 0.110 0.000 0.994 81 E CA 1.492 57.917 56.400 0.043 0.000 0.801 81 E CB -0.063 29.642 29.700 0.007 0.000 0.743 81 E HN 0.451 nan 8.360 nan 0.000 0.453 82 K N -1.149 119.349 120.400 0.163 0.000 2.512 82 K HA 0.381 4.704 4.320 0.005 0.000 0.263 82 K C -0.840 175.953 176.600 0.322 0.000 0.966 82 K CA -0.713 55.690 56.287 0.194 0.000 0.851 82 K CB 1.959 34.501 32.500 0.070 0.000 1.395 82 K HN -0.116 nan 8.250 nan 0.000 0.440 83 F N -1.371 118.620 119.950 0.068 0.000 2.664 83 F HA 0.454 4.984 4.527 0.004 0.000 0.317 83 F C -0.301 175.497 175.800 -0.002 0.000 1.108 83 F CA -1.331 56.684 58.000 0.024 0.000 0.957 83 F CB 0.541 39.549 39.000 0.014 0.000 1.365 83 F HN 0.415 nan 8.300 nan 0.000 0.475 84 E N 0.404 120.619 120.200 0.025 0.000 2.422 84 E HA 0.014 4.367 4.350 0.005 0.000 0.260 84 E C -1.084 175.403 176.600 -0.188 0.000 1.108 84 E CA -0.097 56.259 56.400 -0.074 0.000 0.943 84 E CB 0.296 29.989 29.700 -0.011 0.000 0.961 84 E HN 0.594 nan 8.360 nan 0.000 0.443 85 D N 2.115 122.405 120.400 -0.184 0.000 2.352 85 D HA 0.007 4.650 4.640 0.005 0.000 0.245 85 D C 0.784 176.897 176.300 -0.311 0.000 1.224 85 D CA 0.057 53.880 54.000 -0.295 0.000 0.879 85 D CB 1.022 41.637 40.800 -0.308 0.000 1.057 85 D HN 0.596 nan 8.370 nan 0.000 0.491 86 E N 2.572 122.629 120.200 -0.237 0.000 2.051 86 E HA -0.218 4.135 4.350 0.005 0.000 0.192 86 E C 0.043 176.511 176.600 -0.219 0.000 0.991 86 E CA 1.133 57.446 56.400 -0.145 0.000 0.799 86 E CB 0.304 29.983 29.700 -0.036 0.000 0.748 86 E HN 0.656 nan 8.360 nan 0.000 0.449 87 N N -3.163 115.315 118.700 -0.370 0.000 3.355 87 N HA 0.090 4.833 4.740 0.005 0.000 0.238 87 N C -1.478 173.745 175.510 -0.478 0.000 1.466 87 N CA -0.649 52.194 53.050 -0.345 0.000 0.882 87 N CB -0.027 38.401 38.487 -0.098 0.000 1.406 87 N HN -0.073 nan 8.380 nan 0.000 0.500 88 F N -0.014 119.967 119.950 0.052 0.000 2.818 88 F HA 0.534 5.063 4.527 0.003 0.000 0.369 88 F C 0.978 176.803 175.800 0.042 0.000 1.327 88 F CA -0.724 57.312 58.000 0.061 0.000 1.211 88 F CB -0.127 38.915 39.000 0.069 0.000 1.036 88 F HN 0.450 nan 8.300 nan 0.000 0.510 89 I N -0.152 120.501 120.570 0.138 0.000 2.226 89 I HA -0.196 3.977 4.170 0.005 0.000 0.245 89 I C 0.858 177.010 176.117 0.059 0.000 1.100 89 I CA 1.253 62.601 61.300 0.080 0.000 1.374 89 I CB -0.059 37.960 38.000 0.031 0.000 1.057 89 I HN 0.042 nan 8.210 nan 0.000 0.413 90 L N 0.944 122.198 121.223 0.052 0.000 2.360 90 L HA 0.355 4.698 4.340 0.005 0.000 0.271 90 L C -0.063 176.812 176.870 0.008 0.000 1.057 90 L CA -0.648 54.190 54.840 -0.003 0.000 0.803 90 L CB 0.798 42.836 42.059 -0.035 0.000 1.207 90 L HN -0.060 nan 8.230 nan 0.000 0.445 91 K N -0.079 120.305 120.400 -0.027 0.000 2.306 91 K HA 0.412 4.734 4.320 0.005 0.000 0.236 91 K C -0.862 175.683 176.600 -0.092 0.000 1.013 91 K CA -0.931 55.356 56.287 -0.001 0.000 0.857 91 K CB 1.139 33.672 32.500 0.056 0.000 1.214 91 K HN 0.389 nan 8.250 nan 0.000 0.449 92 H N 0.538 119.613 119.070 0.009 0.000 2.726 92 H HA 0.113 4.671 4.556 0.004 0.000 0.244 92 H C 0.752 176.068 175.328 -0.020 0.000 1.669 92 H CA -0.058 55.979 56.048 -0.018 0.000 1.293 92 H CB -0.172 29.562 29.762 -0.047 0.000 1.640 92 H HN 0.585 nan 8.280 nan 0.000 0.553 93 T N -1.393 113.189 114.554 0.047 0.000 3.081 93 T HA 0.323 4.675 4.350 0.005 0.000 0.255 93 T C 1.094 175.820 174.700 0.042 0.000 1.113 93 T CA 0.318 62.443 62.100 0.041 0.000 1.082 93 T CB 0.458 69.335 68.868 0.015 0.000 0.939 93 T HN 0.562 nan 8.240 nan 0.000 0.506 94 G N 0.938 109.763 108.800 0.042 0.000 2.342 94 G HA2 0.512 4.474 3.960 0.005 0.000 0.297 94 G HA3 0.512 4.474 3.960 0.005 0.000 0.297 94 G C -3.384 171.542 174.900 0.043 0.000 1.313 94 G CA -1.216 43.910 45.100 0.044 0.000 0.830 94 G HN -0.045 nan 8.290 nan 0.000 0.506 95 P HA 0.351 nan 4.420 nan 0.000 0.267 95 P C 1.057 178.369 177.300 0.019 0.000 1.200 95 P CA 1.939 65.063 63.100 0.039 0.000 0.772 95 P CB 0.978 32.701 31.700 0.038 0.000 0.855 96 G N 1.688 110.496 108.800 0.013 0.000 2.234 96 G HA2 -0.196 3.767 3.960 0.005 0.000 0.235 96 G HA3 -0.196 3.767 3.960 0.005 0.000 0.235 96 G C 0.207 175.080 174.900 -0.045 0.000 0.997 96 G CA -0.484 44.614 45.100 -0.003 0.000 0.623 96 G HN 0.472 nan 8.290 nan 0.000 0.514 97 I N 1.346 121.875 120.570 -0.069 0.000 2.648 97 I HA 0.317 4.490 4.170 0.005 0.000 0.284 97 I C 0.428 176.356 176.117 -0.315 0.000 1.153 97 I CA -0.305 60.894 61.300 -0.168 0.000 1.426 97 I CB 1.114 39.032 38.000 -0.136 0.000 1.381 97 I HN 0.137 nan 8.210 nan 0.000 0.571 98 L N 6.486 127.395 121.223 -0.522 0.000 2.272 98 L HA 0.407 4.749 4.340 0.005 0.000 0.289 98 L C -0.037 176.229 176.870 -1.007 0.000 1.032 98 L CA 0.483 54.812 54.840 -0.851 0.000 0.810 98 L CB 1.302 42.622 42.059 -1.232 0.000 1.205 98 L HN 0.647 nan 8.230 nan 0.000 0.422 99 S N 4.576 119.767 115.700 -0.849 0.000 2.588 99 S HA 0.701 5.174 4.470 0.005 0.000 0.275 99 S C -0.900 173.720 174.600 0.033 0.000 1.130 99 S CA -0.834 57.078 58.200 -0.479 0.000 0.855 99 S CB 1.160 63.953 63.200 -0.679 0.000 1.116 99 S HN 0.475 nan 8.310 nan 0.000 0.472 100 M N 3.121 123.005 119.600 0.473 0.000 2.146 100 M HA 0.420 4.903 4.480 0.005 0.000 0.357 100 M C 0.491 177.227 176.300 0.725 0.000 1.261 100 M CA -0.400 55.230 55.300 0.550 0.000 1.106 100 M CB 0.299 33.103 32.600 0.340 0.000 1.612 100 M HN 0.784 nan 8.290 nan 0.000 0.470 101 A N 5.344 128.550 122.820 0.644 0.000 2.386 101 A HA 0.593 4.915 4.320 0.005 0.000 0.248 101 A C 0.301 178.095 177.584 0.351 0.000 1.082 101 A CA -0.352 51.998 52.037 0.523 0.000 0.789 101 A CB 0.389 19.571 19.000 0.304 0.000 1.025 101 A HN 1.027 nan 8.150 nan 0.000 0.490 102 N N -1.358 117.513 118.700 0.285 0.000 3.364 102 N HA 0.568 5.310 4.740 0.005 0.000 0.294 102 N C -0.660 174.903 175.510 0.090 0.000 1.562 102 N CA -0.233 52.887 53.050 0.116 0.000 0.862 102 N CB 1.476 39.967 38.487 0.007 0.000 1.691 102 N HN 0.704 nan 8.380 nan 0.000 0.572 103 A N -0.703 122.139 122.820 0.037 0.000 2.610 103 A HA 0.708 5.030 4.320 0.005 0.000 0.290 103 A C 0.464 178.057 177.584 0.016 0.000 1.001 103 A CA 0.281 52.338 52.037 0.034 0.000 1.004 103 A CB -0.492 18.520 19.000 0.021 0.000 1.220 103 A HN 1.327 nan 8.150 nan 0.000 0.507 104 G N -0.447 108.352 108.800 -0.002 0.000 2.353 104 G HA2 0.270 4.232 3.960 0.005 0.000 0.424 104 G HA3 0.270 4.232 3.960 0.005 0.000 0.424 104 G C -3.514 171.378 174.900 -0.013 0.000 1.320 104 G CA -0.819 44.278 45.100 -0.005 0.000 0.995 104 G HN 0.005 nan 8.290 nan 0.000 0.580 105 P HA 0.180 nan 4.420 nan 0.000 0.262 105 P C 0.055 177.357 177.300 0.003 0.000 1.182 105 P CA 0.535 63.652 63.100 0.029 0.000 0.761 105 P CB 0.146 31.871 31.700 0.041 0.000 0.795 106 N N 0.557 119.245 118.700 -0.019 0.000 2.738 106 N HA -0.135 4.608 4.740 0.005 0.000 0.249 106 N C -0.148 175.320 175.510 -0.071 0.000 1.047 106 N CA 1.542 54.555 53.050 -0.062 0.000 0.707 106 N CB -2.022 36.450 38.487 -0.026 0.000 0.937 106 N HN 0.558 nan 8.380 nan 0.000 0.545 107 T N -3.975 110.527 114.554 -0.088 0.000 3.380 107 T HA 0.168 4.521 4.350 0.005 0.000 0.289 107 T C 0.170 174.806 174.700 -0.105 0.000 1.012 107 T CA -0.649 61.411 62.100 -0.066 0.000 0.944 107 T CB 0.364 69.216 68.868 -0.027 0.000 1.172 107 T HN 0.033 nan 8.240 nan 0.000 0.502 108 N N 1.540 120.079 118.700 -0.269 0.000 2.497 108 N HA 0.395 5.138 4.740 0.005 0.000 0.268 108 N C 0.774 176.206 175.510 -0.130 0.000 1.171 108 N CA 0.382 53.212 53.050 -0.367 0.000 0.948 108 N CB 1.690 39.556 38.487 -1.035 0.000 1.069 108 N HN 0.591 nan 8.380 nan 0.000 0.460 109 G N 0.483 109.332 108.800 0.081 0.000 2.851 109 G HA2 0.072 4.035 3.960 0.005 0.000 0.208 109 G HA3 0.072 4.035 3.960 0.005 0.000 0.208 109 G C 0.659 175.748 174.900 0.315 0.000 1.894 109 G CA 0.058 45.277 45.100 0.199 0.000 0.732 109 G HN 0.521 nan 8.290 nan 0.000 0.802 110 S N -1.025 114.833 115.700 0.262 0.000 2.549 110 S HA 0.279 4.752 4.470 0.005 0.000 0.225 110 S C 0.701 175.644 174.600 0.572 0.000 1.039 110 S CA -0.129 58.339 58.200 0.446 0.000 0.942 110 S CB 0.206 63.670 63.200 0.441 0.000 0.881 110 S HN 0.377 nan 8.310 nan 0.000 0.503 111 Q N 1.322 121.315 119.800 0.323 0.000 2.332 111 Q HA 0.512 4.854 4.340 0.005 0.000 0.263 111 Q C -0.857 175.341 176.000 0.331 0.000 0.979 111 Q CA -0.134 55.794 55.803 0.209 0.000 0.885 111 Q CB 0.614 29.420 28.738 0.114 0.000 1.218 111 Q HN 0.649 nan 8.270 nan 0.000 0.405 112 F N 0.371 120.512 119.950 0.319 0.000 2.664 112 F HA 0.795 5.325 4.527 0.004 0.000 0.317 112 F C -1.334 174.682 175.800 0.361 0.000 1.108 112 F CA -1.725 56.493 58.000 0.363 0.000 0.957 112 F CB 1.052 40.303 39.000 0.419 0.000 1.365 112 F HN 0.386 nan 8.300 nan 0.000 0.475 113 F N -0.288 119.779 119.950 0.196 0.000 2.613 113 F HA 0.825 5.354 4.527 0.004 0.000 0.310 113 F C -1.769 174.133 175.800 0.169 0.000 1.085 113 F CA -2.065 55.979 58.000 0.073 0.000 0.945 113 F CB 1.355 40.289 39.000 -0.110 0.000 1.298 113 F HN 0.463 nan 8.300 nan 0.000 0.455 114 I N 2.727 123.444 120.570 0.246 0.000 2.330 114 I HA 0.320 4.493 4.170 0.005 0.000 0.289 114 I C -0.572 175.603 176.117 0.096 0.000 1.001 114 I CA -0.634 60.729 61.300 0.106 0.000 1.193 114 I CB 1.142 39.279 38.000 0.229 0.000 1.345 114 I HN 0.677 nan 8.210 nan 0.000 0.461 115 C N 3.917 123.241 119.300 0.040 0.000 2.648 115 C HA 0.150 4.612 4.460 0.005 0.000 0.419 115 C C 1.833 176.865 174.990 0.070 0.000 1.352 115 C CA -0.244 58.828 59.018 0.090 0.000 1.816 115 C CB -0.090 27.710 27.740 0.101 0.000 2.598 115 C HN 0.870 nan 8.230 nan 0.000 0.598 116 T N -0.966 113.640 114.554 0.086 0.000 3.092 116 T HA 0.519 4.872 4.350 0.005 0.000 0.258 116 T C 0.115 174.877 174.700 0.104 0.000 1.031 116 T CA 0.365 62.513 62.100 0.081 0.000 0.925 116 T CB 0.085 68.997 68.868 0.073 0.000 1.036 116 T HN 1.008 nan 8.240 nan 0.000 0.544 117 A N 0.876 123.775 122.820 0.131 0.000 2.602 117 A HA 0.678 5.001 4.320 0.005 0.000 0.290 117 A C -0.959 176.698 177.584 0.120 0.000 1.114 117 A CA -1.187 50.934 52.037 0.140 0.000 0.683 117 A CB 1.181 20.303 19.000 0.204 0.000 1.281 117 A HN 0.288 nan 8.150 nan 0.000 0.416 118 K N 0.746 121.209 120.400 0.106 0.000 2.416 118 K HA 0.338 4.661 4.320 0.005 0.000 0.283 118 K C -0.163 176.434 176.600 -0.004 0.000 1.037 118 K CA 0.926 57.257 56.287 0.074 0.000 0.995 118 K CB 0.209 32.763 32.500 0.088 0.000 0.938 118 K HN 0.758 nan 8.250 nan 0.000 0.475 119 T N 1.704 116.140 114.554 -0.197 0.000 3.514 119 T HA 0.079 4.432 4.350 0.005 0.000 0.259 119 T C 0.755 175.013 174.700 -0.737 0.000 1.466 119 T CA -0.795 60.742 62.100 -0.938 0.000 1.562 119 T CB 0.591 68.947 68.868 -0.853 0.000 0.924 119 T HN 0.735 nan 8.240 nan 0.000 0.678 120 E N 1.529 121.613 120.200 -0.194 0.000 2.331 120 E HA -0.203 4.150 4.350 0.005 0.000 0.199 120 E C 1.236 177.859 176.600 0.037 0.000 1.008 120 E CA 0.913 57.314 56.400 0.002 0.000 0.843 120 E CB -0.735 29.039 29.700 0.124 0.000 0.761 120 E HN 0.982 nan 8.360 nan 0.000 0.507 121 W N 0.796 122.088 121.300 -0.014 0.000 2.611 121 W HA 0.150 4.812 4.660 0.004 0.000 0.251 121 W C 1.500 177.995 176.519 -0.040 0.000 1.265 121 W CA 0.066 57.391 57.345 -0.034 0.000 1.295 121 W CB -0.509 28.914 29.460 -0.062 0.000 1.129 121 W HN -0.101 nan 8.180 nan 0.000 0.630 122 L N 0.869 121.884 121.223 -0.347 0.000 2.607 122 L HA 0.153 4.496 4.340 0.005 0.000 0.228 122 L C 0.215 177.045 176.870 -0.066 0.000 1.123 122 L CA -0.227 54.446 54.840 -0.278 0.000 0.890 122 L CB -0.648 40.973 42.059 -0.731 0.000 1.103 122 L HN -0.240 nan 8.230 nan 0.000 0.468 123 D N 1.166 121.574 120.400 0.014 0.000 2.455 123 D HA 0.254 4.897 4.640 0.005 0.000 0.241 123 D C 1.299 177.583 176.300 -0.027 0.000 1.138 123 D CA 1.333 55.423 54.000 0.150 0.000 0.877 123 D CB 1.179 42.056 40.800 0.128 0.000 1.187 123 D HN 0.252 nan 8.370 nan 0.000 0.451 124 G N 2.214 110.910 108.800 -0.173 0.000 2.205 124 G HA2 -0.380 3.583 3.960 0.005 0.000 0.261 124 G HA3 -0.380 3.583 3.960 0.005 0.000 0.261 124 G C 1.025 175.236 174.900 -1.148 0.000 0.980 124 G CA 0.648 45.306 45.100 -0.737 0.000 0.632 124 G HN 0.538 nan 8.290 nan 0.000 0.533 125 K N -0.767 119.366 120.400 -0.445 0.000 2.436 125 K HA 0.217 4.540 4.320 0.005 0.000 0.198 125 K C 0.306 176.878 176.600 -0.047 0.000 1.174 125 K CA -0.015 56.127 56.287 -0.241 0.000 0.951 125 K CB 0.641 33.127 32.500 -0.024 0.000 1.040 125 K HN 0.495 nan 8.250 nan 0.000 0.536 126 H N 0.653 119.933 119.070 0.350 0.000 2.589 126 H HA 0.235 4.794 4.556 0.005 0.000 0.351 126 H C -0.946 174.739 175.328 0.596 0.000 1.074 126 H CA -0.755 55.597 56.048 0.507 0.000 1.203 126 H CB 2.263 32.363 29.762 0.563 0.000 1.558 126 H HN -0.229 nan 8.280 nan 0.000 0.522 127 V N 4.582 124.802 119.914 0.510 0.000 2.439 127 V HA 0.000 4.123 4.120 0.005 0.000 0.271 127 V C 0.637 176.920 176.094 0.316 0.000 1.040 127 V CA -0.367 62.133 62.300 0.333 0.000 1.002 127 V CB 0.772 32.659 31.823 0.107 0.000 1.000 127 V HN 0.416 nan 8.190 nan 0.000 0.477 128 V N 7.150 127.162 119.914 0.163 0.000 2.530 128 V HA 0.237 4.360 4.120 0.005 0.000 0.282 128 V C 0.526 176.701 176.094 0.134 0.000 1.048 128 V CA 0.264 62.543 62.300 -0.034 0.000 0.997 128 V CB 0.756 32.457 31.823 -0.204 0.000 0.987 128 V HN 0.947 nan 8.190 nan 0.000 0.477 129 F N 1.877 121.788 119.950 -0.065 0.000 2.974 129 F HA 0.795 5.324 4.527 0.004 0.000 0.357 129 F C 0.413 175.999 175.800 -0.357 0.000 1.114 129 F CA 0.008 57.979 58.000 -0.049 0.000 1.099 129 F CB 0.089 39.044 39.000 -0.076 0.000 1.205 129 F HN 0.577 nan 8.300 nan 0.000 0.535 130 G N 1.048 109.232 108.800 -1.028 0.000 2.554 130 G HA2 0.560 4.523 3.960 0.005 0.000 0.306 130 G HA3 0.560 4.523 3.960 0.005 0.000 0.306 130 G C -2.081 172.286 174.900 -0.889 0.000 1.320 130 G CA -0.744 43.532 45.100 -1.373 0.000 0.800 130 G HN 0.405 nan 8.290 nan 0.000 0.481 131 K N -1.426 118.589 120.400 -0.641 0.000 2.556 131 K HA 0.683 5.005 4.320 0.005 0.000 0.274 131 K C -1.173 175.381 176.600 -0.077 0.000 0.966 131 K CA -0.947 55.202 56.287 -0.230 0.000 0.865 131 K CB 1.994 34.490 32.500 -0.008 0.000 1.444 131 K HN 0.414 nan 8.250 nan 0.000 0.433 132 V N 2.917 122.831 119.914 -0.001 0.000 2.529 132 V HA 0.004 4.127 4.120 0.005 0.000 0.292 132 V C 1.203 177.243 176.094 -0.090 0.000 1.028 132 V CA 0.203 62.466 62.300 -0.062 0.000 1.074 132 V CB 0.824 32.606 31.823 -0.068 0.000 0.958 132 V HN 0.871 nan 8.190 nan 0.000 0.481 133 K N 2.767 123.085 120.400 -0.136 0.000 2.214 133 K HA 0.186 4.509 4.320 0.005 0.000 0.201 133 K C 0.365 176.907 176.600 -0.096 0.000 1.049 133 K CA 0.546 56.780 56.287 -0.088 0.000 0.978 133 K CB 0.503 32.958 32.500 -0.075 0.000 0.842 133 K HN 0.767 nan 8.250 nan 0.000 0.474 134 E N -2.265 117.851 120.200 -0.141 0.000 2.390 134 E HA 0.406 4.759 4.350 0.005 0.000 0.277 134 E C -0.899 175.615 176.600 -0.143 0.000 0.939 134 E CA 0.214 56.548 56.400 -0.110 0.000 0.769 134 E CB 2.160 31.807 29.700 -0.088 0.000 1.251 134 E HN 0.226 nan 8.360 nan 0.000 0.450 135 G N 1.473 110.214 108.800 -0.098 0.000 2.132 135 G HA2 -0.302 3.661 3.960 0.005 0.000 0.228 135 G HA3 -0.302 3.661 3.960 0.005 0.000 0.228 135 G C 0.783 175.636 174.900 -0.079 0.000 1.000 135 G CA 0.457 45.503 45.100 -0.089 0.000 0.693 135 G HN 0.452 nan 8.290 nan 0.000 0.515 136 M N 1.904 121.465 119.600 -0.066 0.000 2.267 136 M HA -0.053 4.429 4.480 0.005 0.000 0.263 136 M C 2.406 178.693 176.300 -0.022 0.000 1.063 136 M CA 2.465 57.741 55.300 -0.041 0.000 1.090 136 M CB -0.454 32.130 32.600 -0.027 0.000 1.392 136 M HN 0.566 nan 8.290 nan 0.000 0.422 137 N N 0.077 118.765 118.700 -0.020 0.000 2.309 137 N HA -0.161 4.582 4.740 0.005 0.000 0.182 137 N C 1.444 176.953 175.510 -0.001 0.000 1.018 137 N CA 1.455 54.500 53.050 -0.009 0.000 0.876 137 N CB -0.665 37.817 38.487 -0.008 0.000 0.972 137 N HN 0.369 nan 8.380 nan 0.000 0.434 138 I N 1.075 121.642 120.570 -0.005 0.000 2.406 138 I HA -0.081 4.091 4.170 0.005 0.000 0.249 138 I C 2.336 178.458 176.117 0.008 0.000 1.122 138 I CA 0.418 61.725 61.300 0.012 0.000 1.431 138 I CB -0.907 37.100 38.000 0.013 0.000 1.087 138 I HN -0.062 nan 8.210 nan 0.000 0.424 139 V N 1.204 121.114 119.914 -0.007 0.000 2.343 139 V HA -0.254 3.868 4.120 0.005 0.000 0.247 139 V C 2.428 178.520 176.094 -0.003 0.000 1.051 139 V CA 1.672 63.965 62.300 -0.011 0.000 1.036 139 V CB -0.736 31.090 31.823 0.006 0.000 0.654 139 V HN 0.424 nan 8.190 nan 0.000 0.451 140 E N 0.409 120.610 120.200 0.002 0.000 2.077 140 E HA -0.188 4.165 4.350 0.005 0.000 0.193 140 E C 2.318 178.917 176.600 -0.003 0.000 0.989 140 E CA 1.325 57.725 56.400 0.001 0.000 0.800 140 E CB -0.353 29.347 29.700 -0.001 0.000 0.746 140 E HN 0.611 nan 8.360 nan 0.000 0.452 141 A N 0.912 123.741 122.820 0.015 0.000 1.969 141 A HA -0.154 4.169 4.320 0.005 0.000 0.218 141 A C 2.126 179.769 177.584 0.098 0.000 1.169 141 A CA 1.115 53.172 52.037 0.034 0.000 0.635 141 A CB -0.402 18.644 19.000 0.076 0.000 0.810 141 A HN 0.138 nan 8.150 nan 0.000 0.445 142 M N -1.063 118.603 119.600 0.110 0.000 2.149 142 M HA -0.192 4.290 4.480 0.005 0.000 0.261 142 M C 2.130 178.518 176.300 0.148 0.000 1.064 142 M CA 1.904 57.302 55.300 0.163 0.000 1.102 142 M CB -0.336 32.241 32.600 -0.039 0.000 1.369 142 M HN 0.583 nan 8.290 nan 0.000 0.408 143 E N 0.230 120.451 120.200 0.034 0.000 2.153 143 E HA -0.217 4.136 4.350 0.005 0.000 0.194 143 E C 1.885 178.461 176.600 -0.039 0.000 0.988 143 E CA 1.049 57.455 56.400 0.010 0.000 0.811 143 E CB 0.145 29.847 29.700 0.004 0.000 0.746 143 E HN 0.265 nan 8.360 nan 0.000 0.466 144 R N -0.711 119.699 120.500 -0.150 0.000 2.200 144 R HA -0.123 4.220 4.340 0.005 0.000 0.234 144 R C 1.263 177.287 176.300 -0.459 0.000 1.127 144 R CA 1.066 56.963 56.100 -0.339 0.000 0.989 144 R CB -0.167 29.821 30.300 -0.521 0.000 0.869 144 R HN 0.198 nan 8.270 nan 0.000 0.459 145 F N -1.133 118.821 119.950 0.006 0.000 2.765 145 F HA 0.317 4.846 4.527 0.004 0.000 0.302 145 F C 1.544 177.356 175.800 0.020 0.000 1.111 145 F CA -0.067 57.941 58.000 0.014 0.000 1.359 145 F CB -0.155 38.855 39.000 0.015 0.000 1.097 145 F HN -0.038 nan 8.300 nan 0.000 0.577 146 G N -0.197 108.672 108.800 0.114 0.000 2.543 146 G HA2 0.520 4.482 3.960 0.005 0.000 0.290 146 G HA3 0.520 4.482 3.960 0.005 0.000 0.290 146 G C -0.519 174.420 174.900 0.065 0.000 1.310 146 G CA -0.076 45.081 45.100 0.094 0.000 1.025 146 G HN 0.204 nan 8.290 nan 0.000 0.502 147 S N -1.997 113.742 115.700 0.065 0.000 2.625 147 S HA 0.408 4.881 4.470 0.005 0.000 0.271 147 S C 0.996 175.630 174.600 0.058 0.000 1.161 147 S CA -0.651 57.581 58.200 0.052 0.000 0.820 147 S CB 1.957 65.188 63.200 0.052 0.000 1.137 147 S HN 0.655 nan 8.310 nan 0.000 0.470 148 R N 1.408 121.936 120.500 0.046 0.000 2.091 148 R HA -0.160 4.183 4.340 0.005 0.000 0.238 148 R C 1.272 177.604 176.300 0.052 0.000 1.136 148 R CA 2.418 58.546 56.100 0.046 0.000 0.959 148 R CB -0.927 29.388 30.300 0.026 0.000 0.856 148 R HN 0.868 nan 8.270 nan 0.000 0.437 149 N N -0.791 117.937 118.700 0.047 0.000 2.461 149 N HA 0.020 4.762 4.740 0.005 0.000 0.188 149 N C 1.084 176.630 175.510 0.061 0.000 1.134 149 N CA 1.183 54.262 53.050 0.049 0.000 0.878 149 N CB 0.394 38.905 38.487 0.040 0.000 0.972 149 N HN 0.415 nan 8.380 nan 0.000 0.456 150 G N -0.312 108.529 108.800 0.068 0.000 2.279 150 G HA2 -0.270 3.693 3.960 0.005 0.000 0.223 150 G HA3 -0.270 3.693 3.960 0.005 0.000 0.223 150 G C -0.185 174.753 174.900 0.064 0.000 1.015 150 G CA -0.040 45.098 45.100 0.063 0.000 0.621 150 G HN 0.433 nan 8.290 nan 0.000 0.506 151 K N 2.265 122.707 120.400 0.069 0.000 2.401 151 K HA 0.428 4.751 4.320 0.005 0.000 0.278 151 K C 0.798 177.451 176.600 0.089 0.000 1.018 151 K CA 0.772 57.106 56.287 0.078 0.000 0.981 151 K CB 0.638 33.179 32.500 0.070 0.000 0.933 151 K HN 0.461 nan 8.250 nan 0.000 0.477 152 T N -1.587 113.029 114.554 0.103 0.000 2.907 152 T HA 0.115 4.468 4.350 0.005 0.000 0.284 152 T C 1.169 175.945 174.700 0.128 0.000 1.004 152 T CA -0.811 61.368 62.100 0.132 0.000 1.063 152 T CB 1.530 70.479 68.868 0.136 0.000 0.992 152 T HN 0.515 nan 8.240 nan 0.000 0.483 153 S N 0.460 116.267 115.700 0.178 0.000 2.496 153 S HA 0.217 4.689 4.470 0.005 0.000 0.224 153 S C 0.383 175.056 174.600 0.121 0.000 0.996 153 S CA -0.060 58.233 58.200 0.157 0.000 0.927 153 S CB -0.285 63.032 63.200 0.195 0.000 0.774 153 S HN 0.608 nan 8.310 nan 0.000 0.524 154 K N 0.993 121.436 120.400 0.073 0.000 2.443 154 K HA 0.610 4.933 4.320 0.005 0.000 0.251 154 K C -1.194 175.348 176.600 -0.097 0.000 0.972 154 K CA -0.773 55.458 56.287 -0.092 0.000 0.833 154 K CB 1.443 33.692 32.500 -0.418 0.000 1.317 154 K HN -0.011 nan 8.250 nan 0.000 0.441 155 K N 2.249 122.594 120.400 -0.092 0.000 2.262 155 K HA 0.352 4.675 4.320 0.005 0.000 0.282 155 K C -0.805 175.763 176.600 -0.054 0.000 1.066 155 K CA -0.165 56.102 56.287 -0.034 0.000 0.901 155 K CB 0.324 32.812 32.500 -0.019 0.000 1.089 155 K HN 0.422 nan 8.250 nan 0.000 0.476 156 I N 5.355 125.935 120.570 0.016 0.000 2.312 156 I HA 0.246 4.419 4.170 0.005 0.000 0.290 156 I C 0.170 176.392 176.117 0.175 0.000 1.008 156 I CA -0.370 60.958 61.300 0.046 0.000 1.226 156 I CB 0.597 38.641 38.000 0.072 0.000 1.371 156 I HN 0.806 nan 8.210 nan 0.000 0.468 157 T N 3.846 118.483 114.554 0.139 0.000 2.930 157 T HA 0.681 5.033 4.350 0.005 0.000 0.290 157 T C -0.063 174.734 174.700 0.162 0.000 1.052 157 T CA -0.778 61.412 62.100 0.150 0.000 1.017 157 T CB 2.128 71.038 68.868 0.070 0.000 1.137 157 T HN 0.279 nan 8.240 nan 0.000 0.511 158 I N 2.389 123.013 120.570 0.090 0.000 2.278 158 I HA 0.308 4.480 4.170 0.005 0.000 0.296 158 I C 1.552 177.675 176.117 0.009 0.000 1.121 158 I CA -0.714 60.586 61.300 0.001 0.000 1.267 158 I CB 0.653 38.490 38.000 -0.272 0.000 1.447 158 I HN 0.968 nan 8.210 nan 0.000 0.509 159 A N 4.404 127.259 122.820 0.059 0.000 1.968 159 A HA -0.054 4.269 4.320 0.005 0.000 0.217 159 A C 0.715 178.332 177.584 0.055 0.000 1.169 159 A CA 1.280 53.350 52.037 0.055 0.000 0.638 159 A CB -0.042 19.000 19.000 0.071 0.000 0.812 159 A HN 0.669 nan 8.150 nan 0.000 0.446 160 D N -3.113 117.335 120.400 0.080 0.000 2.622 160 D HA 0.523 5.166 4.640 0.005 0.000 0.255 160 D C -1.333 174.967 176.300 -0.001 0.000 1.246 160 D CA 0.240 54.287 54.000 0.078 0.000 0.795 160 D CB 1.858 42.777 40.800 0.198 0.000 1.369 160 D HN 0.494 nan 8.370 nan 0.000 0.425 161 C N -0.049 119.121 119.300 -0.216 0.000 3.312 161 C HA 1.096 5.558 4.460 0.005 0.000 0.332 161 C C 0.024 174.561 174.990 -0.756 0.000 1.340 161 C CA -0.152 58.501 59.018 -0.608 0.000 1.265 161 C CB 1.164 28.794 27.740 -0.184 0.000 1.563 161 C HN 0.840 nan 8.230 nan 0.000 0.471 162 G N 0.093 108.294 108.800 -0.998 0.000 2.342 162 G HA2 0.529 4.492 3.960 0.005 0.000 0.297 162 G HA3 0.529 4.492 3.960 0.005 0.000 0.297 162 G C -2.437 172.387 174.900 -0.127 0.000 1.313 162 G CA -0.418 44.459 45.100 -0.372 0.000 0.830 162 G HN 1.109 nan 8.290 nan 0.000 0.506 163 Q N -0.603 119.252 119.800 0.092 0.000 2.282 163 Q HA 0.646 4.989 4.340 0.005 0.000 0.260 163 Q C 0.153 176.291 176.000 0.230 0.000 0.964 163 Q CA -0.732 55.159 55.803 0.145 0.000 0.880 163 Q CB 1.662 30.444 28.738 0.074 0.000 1.286 163 Q HN 0.435 nan 8.270 nan 0.000 0.445 164 L N 1.804 123.163 121.223 0.226 0.000 2.316 164 L HA 0.363 4.706 4.340 0.005 0.000 0.207 164 L C 0.711 177.635 176.870 0.089 0.000 1.070 164 L CA 0.428 55.362 54.840 0.157 0.000 0.820 164 L CB 0.383 42.519 42.059 0.127 0.000 0.992 164 L HN 0.685 nan 8.230 nan 0.000 0.466 165 E N 0.000 120.248 120.200 0.081 0.000 2.725 165 E HA 0.000 4.353 4.350 0.005 0.000 0.291 165 E CA 0.000 56.432 56.400 0.054 0.000 0.976 165 E CB 0.000 29.727 29.700 0.044 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440