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 2wvc_1_B DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR XXKNGYSSRS ELVRDMIREK LVEDNWAEDN DATA SEQUENCE PNDESKIAVL VVIYDGGQRE LNQRMIDIQH ASGTHVLCTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKASSFEYNE 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.627 174.600 0.044 0.000 1.055 9 S CA 0.000 58.222 58.200 0.037 0.000 1.107 9 S CB 0.000 63.220 63.200 0.034 0.000 0.593 10 I N 1.646 122.242 120.570 0.044 0.000 2.439 10 I HA 0.423 4.590 4.170 -0.005 0.000 0.285 10 I C -1.424 174.728 176.117 0.059 0.000 1.021 10 I CA -0.579 60.753 61.300 0.052 0.000 1.091 10 I CB 1.359 39.384 38.000 0.042 0.000 1.242 10 I HN 0.493 nan 8.210 nan 0.000 0.439 11 I N 5.652 126.272 120.570 0.084 0.000 2.359 11 I HA 0.474 4.641 4.170 -0.005 0.000 0.294 11 I C 0.706 176.911 176.117 0.146 0.000 0.987 11 I CA -0.019 61.345 61.300 0.107 0.000 1.225 11 I CB 1.426 39.496 38.000 0.115 0.000 1.366 11 I HN 0.658 nan 8.210 nan 0.000 0.466 12 R N 6.131 126.698 120.500 0.111 0.000 2.346 12 R HA 0.836 5.173 4.340 -0.005 0.000 0.311 12 R C -1.086 175.304 176.300 0.150 0.000 0.983 12 R CA -0.450 55.684 56.100 0.057 0.000 0.880 12 R CB 0.733 31.032 30.300 -0.002 0.000 1.100 12 R HN 0.651 nan 8.270 nan 0.000 0.453 13 F N -1.050 118.900 119.950 -0.000 0.000 2.613 13 F HA 0.796 5.320 4.527 -0.005 0.000 0.314 13 F C -0.248 175.550 175.800 -0.004 0.000 1.075 13 F CA -1.231 56.767 58.000 -0.003 0.000 0.945 13 F CB 1.699 40.696 39.000 -0.005 0.000 1.310 13 F HN 0.359 nan 8.300 nan 0.000 0.467 14 S N 1.242 117.020 115.700 0.130 0.000 2.508 14 S HA 0.675 5.142 4.470 -0.005 0.000 0.284 14 S C -0.751 173.910 174.600 0.103 0.000 1.192 14 S CA -0.722 57.492 58.200 0.023 0.000 1.070 14 S CB 1.638 64.860 63.200 0.037 0.000 1.004 14 S HN 0.546 nan 8.310 nan 0.000 0.493 15 V N 3.067 122.988 119.914 0.011 0.000 2.384 15 V HA 0.378 4.495 4.120 -0.005 0.000 0.287 15 V C -0.065 176.044 176.094 0.025 0.000 1.020 15 V CA -0.575 61.758 62.300 0.056 0.000 0.850 15 V CB 1.601 33.440 31.823 0.027 0.000 0.987 15 V HN 0.904 nan 8.190 nan 0.000 0.436 16 S N 6.777 122.499 115.700 0.037 0.000 2.525 16 S HA 0.855 5.322 4.470 -0.005 0.000 0.278 16 S C -0.300 174.309 174.600 0.015 0.000 1.234 16 S CA -0.496 57.717 58.200 0.020 0.000 1.058 16 S CB 0.931 64.144 63.200 0.022 0.000 0.983 16 S HN 0.721 nan 8.310 nan 0.000 0.495 17 L N -0.834 120.393 121.223 0.006 0.000 2.933 17 L HA 0.863 5.200 4.340 -0.005 0.000 0.271 17 L C -0.570 176.300 176.870 0.000 0.000 1.071 17 L CA -1.442 53.400 54.840 0.004 0.000 0.938 17 L CB 0.735 42.795 42.059 0.001 0.000 1.534 17 L HN 0.497 nan 8.230 nan 0.000 0.396 18 Q N 0.410 120.210 119.800 -0.000 0.000 2.306 18 Q HA 0.308 4.645 4.340 -0.005 0.000 0.241 18 Q C 0.489 176.487 176.000 -0.004 0.000 0.948 18 Q CA 0.297 56.099 55.803 -0.002 0.000 0.886 18 Q CB 0.954 29.691 28.738 -0.001 0.000 1.227 18 Q HN 0.782 nan 8.270 nan 0.000 0.457 19 Q N 0.826 120.623 119.800 -0.004 0.000 2.135 19 Q HA -0.230 4.107 4.340 -0.005 0.000 0.204 19 Q C 1.891 177.888 176.000 -0.005 0.000 0.981 19 Q CA 2.727 58.527 55.803 -0.005 0.000 0.856 19 Q CB -0.026 28.710 28.738 -0.004 0.000 0.902 19 Q HN 1.007 nan 8.270 nan 0.000 0.425 20 N N -0.443 118.255 118.700 -0.004 0.000 2.104 20 N HA -0.214 4.523 4.740 -0.005 0.000 0.190 20 N C 1.756 177.263 175.510 -0.005 0.000 1.024 20 N CA 1.592 54.639 53.050 -0.004 0.000 0.853 20 N CB -0.403 38.082 38.487 -0.002 0.000 1.008 20 N HN 0.342 nan 8.380 nan 0.000 0.424 21 L N 0.664 121.883 121.223 -0.005 0.000 2.072 21 L HA 0.035 4.372 4.340 -0.005 0.000 0.205 21 L C 2.443 179.307 176.870 -0.011 0.000 1.079 21 L CA 0.922 55.757 54.840 -0.007 0.000 0.752 21 L CB -0.962 41.094 42.059 -0.006 0.000 0.906 21 L HN 0.180 nan 8.230 nan 0.000 0.436 22 L N -0.388 120.828 121.223 -0.011 0.000 2.079 22 L HA -0.228 4.109 4.340 -0.005 0.000 0.210 22 L C 2.052 178.913 176.870 -0.015 0.000 1.081 22 L CA 1.839 56.669 54.840 -0.016 0.000 0.752 22 L CB -1.031 41.019 42.059 -0.015 0.000 0.896 22 L HN 0.329 nan 8.230 nan 0.000 0.433 23 D N -0.705 119.688 120.400 -0.011 0.000 2.144 23 D HA -0.155 4.482 4.640 -0.005 0.000 0.200 23 D C 2.090 178.385 176.300 -0.009 0.000 0.978 23 D CA 0.840 54.835 54.000 -0.009 0.000 0.833 23 D CB 0.107 40.903 40.800 -0.006 0.000 0.961 23 D HN 0.382 nan 8.370 nan 0.000 0.470 24 E N 0.498 120.693 120.200 -0.009 0.000 2.077 24 E HA -0.131 4.216 4.350 -0.005 0.000 0.193 24 E C 2.210 178.801 176.600 -0.014 0.000 0.989 24 E CA 0.212 56.607 56.400 -0.009 0.000 0.800 24 E CB -0.343 29.353 29.700 -0.008 0.000 0.746 24 E HN 0.214 nan 8.360 nan 0.000 0.452 25 L N 1.738 122.949 121.223 -0.021 0.000 2.017 25 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 25 L C 1.686 178.537 176.870 -0.032 0.000 1.073 25 L CA 1.873 56.692 54.840 -0.034 0.000 0.745 25 L CB -0.458 41.576 42.059 -0.041 0.000 0.894 25 L HN -0.051 nan 8.230 nan 0.000 0.432 26 D N -0.540 119.846 120.400 -0.022 0.000 2.178 26 D HA -0.182 4.455 4.640 -0.005 0.000 0.201 26 D C 1.874 178.171 176.300 -0.005 0.000 0.980 26 D CA 1.073 55.064 54.000 -0.016 0.000 0.842 26 D CB -0.205 40.588 40.800 -0.012 0.000 0.948 26 D HN 0.445 nan 8.370 nan 0.000 0.472 27 N N -0.084 118.614 118.700 -0.003 0.000 2.073 27 N HA -0.189 4.548 4.740 -0.005 0.000 0.199 27 N C 0.433 175.952 175.510 0.015 0.000 1.023 27 N CA 1.514 54.567 53.050 0.005 0.000 0.880 27 N CB 0.174 38.664 38.487 0.005 0.000 1.052 27 N HN 0.136 nan 8.380 nan 0.000 0.449 32 N N 0.012 118.747 118.700 0.058 0.000 2.476 32 N HA 0.502 5.239 4.740 -0.005 0.000 0.275 32 N C 0.404 175.963 175.510 0.082 0.000 1.190 32 N CA 0.420 53.517 53.050 0.077 0.000 0.977 32 N CB 1.690 40.254 38.487 0.128 0.000 1.200 32 N HN 0.422 nan 8.380 nan 0.000 0.515 33 G N 0.694 109.520 108.800 0.043 0.000 3.064 33 G HA2 0.194 4.151 3.960 -0.005 0.000 0.286 33 G HA3 0.194 4.151 3.960 -0.005 0.000 0.286 33 G C -1.231 173.643 174.900 -0.044 0.000 0.834 33 G CA 0.223 45.322 45.100 -0.001 0.000 1.856 33 G HN 0.384 nan 8.290 nan 0.000 0.559 34 Y N 0.972 121.270 120.300 -0.003 0.000 2.376 34 Y HA 0.335 4.882 4.550 -0.004 0.000 0.340 34 Y C 1.495 177.392 175.900 -0.004 0.000 0.965 34 Y CA -0.576 57.523 58.100 -0.003 0.000 1.078 34 Y CB 2.399 40.857 38.460 -0.002 0.000 1.193 34 Y HN 0.380 nan 8.280 nan 0.000 0.452 35 S N 2.344 118.145 115.700 0.169 0.000 2.359 35 S HA -0.086 4.381 4.470 -0.005 0.000 0.224 35 S C 0.662 175.333 174.600 0.118 0.000 1.035 35 S CA 1.615 59.879 58.200 0.107 0.000 1.018 35 S CB -0.172 63.070 63.200 0.070 0.000 0.876 35 S HN 0.629 nan 8.310 nan 0.000 0.448 36 S N -1.715 114.084 115.700 0.165 0.000 2.596 36 S HA 0.525 4.992 4.470 -0.005 0.000 0.270 36 S C 0.322 174.929 174.600 0.010 0.000 1.155 36 S CA -0.826 57.417 58.200 0.071 0.000 0.827 36 S CB 1.113 64.341 63.200 0.047 0.000 1.130 36 S HN 0.368 nan 8.310 nan 0.000 0.467 37 R N 0.887 121.371 120.500 -0.027 0.000 2.082 37 R HA -0.071 4.266 4.340 -0.005 0.000 0.234 37 R C 2.312 178.559 176.300 -0.087 0.000 1.136 37 R CA 1.976 58.034 56.100 -0.071 0.000 0.935 37 R CB -0.920 29.345 30.300 -0.058 0.000 0.842 37 R HN 0.681 nan 8.270 nan 0.000 0.430 38 S N 0.296 115.958 115.700 -0.063 0.000 2.399 38 S HA -0.153 4.314 4.470 -0.005 0.000 0.231 38 S C 1.635 176.207 174.600 -0.046 0.000 1.022 38 S CA 1.346 59.503 58.200 -0.071 0.000 0.983 38 S CB -0.004 63.158 63.200 -0.063 0.000 0.803 38 S HN 0.321 nan 8.310 nan 0.000 0.480 39 E N -0.063 120.130 120.200 -0.012 0.000 2.076 39 E HA -0.069 4.278 4.350 -0.005 0.000 0.190 39 E C 2.000 178.572 176.600 -0.047 0.000 0.979 39 E CA 0.974 57.402 56.400 0.047 0.000 0.807 39 E CB -0.185 29.617 29.700 0.170 0.000 0.761 39 E HN 0.378 nan 8.360 nan 0.000 0.454 40 L N 0.693 121.750 121.223 -0.278 0.000 2.056 40 L HA -0.114 4.223 4.340 -0.005 0.000 0.207 40 L C 2.145 178.844 176.870 -0.286 0.000 1.078 40 L CA 1.330 55.796 54.840 -0.622 0.000 0.749 40 L CB -0.340 41.264 42.059 -0.757 0.000 0.901 40 L HN -0.074 nan 8.230 nan 0.000 0.433 41 V N 0.246 120.057 119.914 -0.172 0.000 2.343 41 V HA -0.283 3.834 4.120 -0.005 0.000 0.247 41 V C 2.801 178.870 176.094 -0.041 0.000 1.051 41 V CA 2.104 64.348 62.300 -0.093 0.000 1.036 41 V CB -0.801 30.974 31.823 -0.080 0.000 0.654 41 V HN 0.546 nan 8.190 nan 0.000 0.451 42 R N 0.123 120.606 120.500 -0.028 0.000 2.081 42 R HA -0.185 4.152 4.340 -0.005 0.000 0.235 42 R C 1.965 178.291 176.300 0.044 0.000 1.131 42 R CA 2.070 58.186 56.100 0.027 0.000 0.960 42 R CB -0.316 30.005 30.300 0.036 0.000 0.856 42 R HN 0.482 nan 8.270 nan 0.000 0.436 43 D N 0.107 120.523 120.400 0.027 0.000 2.183 43 D HA -0.124 4.513 4.640 -0.005 0.000 0.203 43 D C 1.899 178.218 176.300 0.031 0.000 0.969 43 D CA 1.140 55.174 54.000 0.056 0.000 0.842 43 D CB -0.050 40.817 40.800 0.113 0.000 0.957 43 D HN 0.339 nan 8.370 nan 0.000 0.484 44 M N -0.055 119.537 119.600 -0.012 0.000 2.099 44 M HA -0.087 4.390 4.480 -0.005 0.000 0.262 44 M C 2.216 178.530 176.300 0.024 0.000 1.067 44 M CA 1.084 56.379 55.300 -0.008 0.000 1.124 44 M CB -0.100 32.477 32.600 -0.038 0.000 1.353 44 M HN -0.027 nan 8.290 nan 0.000 0.410 45 I N -0.456 120.138 120.570 0.040 0.000 2.163 45 I HA -0.336 3.831 4.170 -0.005 0.000 0.243 45 I C 2.672 178.842 176.117 0.089 0.000 1.085 45 I CA 1.348 62.686 61.300 0.063 0.000 1.347 45 I CB -0.511 37.542 38.000 0.088 0.000 1.044 45 I HN 0.321 nan 8.210 nan 0.000 0.408 46 R N 1.189 121.754 120.500 0.109 0.000 2.083 46 R HA -0.270 4.067 4.340 -0.005 0.000 0.237 46 R C 2.261 178.644 176.300 0.139 0.000 1.137 46 R CA 2.253 58.448 56.100 0.158 0.000 0.951 46 R CB -0.311 30.067 30.300 0.131 0.000 0.851 46 R HN 0.427 nan 8.270 nan 0.000 0.434 47 E N 0.215 120.461 120.200 0.077 0.000 2.051 47 E HA -0.210 4.137 4.350 -0.005 0.000 0.192 47 E C 1.670 178.295 176.600 0.043 0.000 0.991 47 E CA 1.210 57.634 56.400 0.039 0.000 0.799 47 E CB 0.129 29.838 29.700 0.015 0.000 0.748 47 E HN 0.172 nan 8.360 nan 0.000 0.449 48 K N 0.522 120.950 120.400 0.046 0.000 2.057 48 K HA -0.114 4.203 4.320 -0.005 0.000 0.207 48 K C 2.337 178.975 176.600 0.064 0.000 1.049 48 K CA 0.916 57.227 56.287 0.040 0.000 0.931 48 K CB -0.440 32.077 32.500 0.028 0.000 0.714 48 K HN 0.313 nan 8.250 nan 0.000 0.440 49 L N 0.655 121.932 121.223 0.090 0.000 2.046 49 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 49 L C 2.465 179.483 176.870 0.247 0.000 1.077 49 L CA 0.816 55.710 54.840 0.091 0.000 0.747 49 L CB -0.560 41.508 42.059 0.015 0.000 0.896 49 L HN -0.098 nan 8.230 nan 0.000 0.432 50 V N -0.099 120.008 119.914 0.323 0.000 2.358 50 V HA -0.263 3.854 4.120 -0.005 0.000 0.246 50 V C 2.367 178.579 176.094 0.198 0.000 1.047 50 V CA 1.731 64.219 62.300 0.313 0.000 1.035 50 V CB -0.419 31.470 31.823 0.109 0.000 0.658 50 V HN 0.448 nan 8.190 nan 0.000 0.452 51 E N -0.071 120.171 120.200 0.070 0.000 2.058 51 E HA -0.250 4.097 4.350 -0.005 0.000 0.194 51 E C 1.992 178.668 176.600 0.127 0.000 0.997 51 E CA 1.589 58.011 56.400 0.037 0.000 0.801 51 E CB -0.209 29.488 29.700 -0.003 0.000 0.746 51 E HN 0.596 nan 8.360 nan 0.000 0.450 52 D N 0.248 120.719 120.400 0.119 0.000 2.117 52 D HA -0.178 4.459 4.640 -0.005 0.000 0.197 52 D C 1.645 178.040 176.300 0.157 0.000 0.987 52 D CA 0.704 54.770 54.000 0.111 0.000 0.829 52 D CB -0.496 40.341 40.800 0.061 0.000 0.961 52 D HN 0.181 nan 8.370 nan 0.000 0.460 53 N N -0.271 118.564 118.700 0.225 0.000 2.084 53 N HA -0.172 4.565 4.740 -0.005 0.000 0.190 53 N C 1.704 177.371 175.510 0.262 0.000 1.030 53 N CA 0.994 54.197 53.050 0.256 0.000 0.849 53 N CB -0.188 38.541 38.487 0.404 0.000 1.012 53 N HN 0.171 nan 8.380 nan 0.000 0.423 54 W N 1.252 122.580 121.300 0.047 0.000 2.425 54 W HA 0.121 4.778 4.660 -0.005 0.000 0.277 54 W C 2.599 179.108 176.519 -0.017 0.000 1.231 54 W CA 1.099 58.436 57.345 -0.014 0.000 1.248 54 W CB -0.593 28.820 29.460 -0.079 0.000 1.117 54 W HN 0.187 nan 8.180 nan 0.000 0.568 55 A N 0.446 123.410 122.820 0.241 0.000 2.066 55 A HA -0.133 4.184 4.320 -0.005 0.000 0.218 55 A C 1.622 179.371 177.584 0.275 0.000 1.157 55 A CA 1.547 53.724 52.037 0.234 0.000 0.670 55 A CB -0.637 18.467 19.000 0.174 0.000 0.804 55 A HN 0.496 nan 8.150 nan 0.000 0.453 56 E N -0.204 120.112 120.200 0.194 0.000 2.499 56 E HA 0.140 4.487 4.350 -0.005 0.000 0.199 56 E C -0.730 175.943 176.600 0.121 0.000 1.016 56 E CA -0.505 55.980 56.400 0.143 0.000 0.933 56 E CB -0.231 29.521 29.700 0.087 0.000 1.050 56 E HN 0.292 nan 8.360 nan 0.000 0.462 57 D N 2.115 122.611 120.400 0.160 0.000 2.458 57 D HA -0.035 4.602 4.640 -0.005 0.000 0.243 57 D C -0.088 176.258 176.300 0.076 0.000 1.146 57 D CA 0.020 54.066 54.000 0.076 0.000 0.877 57 D CB 0.538 41.342 40.800 0.006 0.000 1.176 57 D HN 0.034 nan 8.370 nan 0.000 0.461 58 N N 4.015 122.726 118.700 0.018 0.000 2.412 58 N HA -0.019 4.718 4.740 -0.005 0.000 0.258 58 N C -1.795 173.717 175.510 0.004 0.000 1.236 58 N CA -1.138 51.914 53.050 0.003 0.000 0.882 58 N CB 1.152 39.632 38.487 -0.012 0.000 1.066 58 N HN 0.294 nan 8.380 nan 0.000 0.465 59 P HA -0.040 nan 4.420 nan 0.000 0.228 59 P C 0.199 177.494 177.300 -0.008 0.000 1.151 59 P CA 1.032 64.124 63.100 -0.012 0.000 0.770 59 P CB 0.359 32.035 31.700 -0.041 0.000 0.786 60 N N -0.701 117.990 118.700 -0.014 0.000 2.280 60 N HA -0.013 4.724 4.740 -0.005 0.000 0.192 60 N C 0.191 175.686 175.510 -0.025 0.000 1.109 60 N CA 0.309 53.349 53.050 -0.017 0.000 0.855 60 N CB -0.137 38.340 38.487 -0.017 0.000 0.974 60 N HN 0.157 nan 8.380 nan 0.000 0.482 61 D N 1.428 121.809 120.400 -0.032 0.000 2.312 61 D HA 0.065 4.702 4.640 -0.005 0.000 0.252 61 D C 0.226 176.485 176.300 -0.069 0.000 1.150 61 D CA 0.197 54.165 54.000 -0.054 0.000 0.870 61 D CB 0.798 41.556 40.800 -0.069 0.000 1.153 61 D HN -0.066 nan 8.370 nan 0.000 0.457 62 E N 2.272 122.426 120.200 -0.078 0.000 2.651 62 E HA 0.089 4.436 4.350 -0.005 0.000 0.208 62 E C 0.674 177.209 176.600 -0.110 0.000 0.997 62 E CA -0.032 56.310 56.400 -0.097 0.000 1.020 62 E CB 0.593 30.223 29.700 -0.117 0.000 1.052 62 E HN 0.283 nan 8.360 nan 0.000 0.465 63 S N 0.635 116.274 115.700 -0.102 0.000 2.446 63 S HA 0.013 4.480 4.470 -0.005 0.000 0.225 63 S C 0.914 175.474 174.600 -0.068 0.000 1.016 63 S CA 0.349 58.505 58.200 -0.073 0.000 0.943 63 S CB 0.278 63.446 63.200 -0.054 0.000 0.786 63 S HN 0.086 nan 8.310 nan 0.000 0.508 64 K N 2.196 122.503 120.400 -0.155 0.000 2.489 64 K HA 0.085 4.402 4.320 -0.005 0.000 0.278 64 K C -0.162 176.430 176.600 -0.013 0.000 1.000 64 K CA 0.441 56.612 56.287 -0.193 0.000 1.012 64 K CB 0.092 32.220 32.500 -0.620 0.000 0.903 64 K HN 0.189 nan 8.250 nan 0.000 0.485 65 I N 1.429 122.072 120.570 0.122 0.000 2.460 65 I HA 0.504 4.671 4.170 -0.005 0.000 0.298 65 I C 0.200 176.481 176.117 0.274 0.000 0.989 65 I CA -0.728 60.656 61.300 0.139 0.000 1.173 65 I CB 1.359 39.385 38.000 0.043 0.000 1.338 65 I HN 0.611 nan 8.210 nan 0.000 0.456 66 A N 5.336 128.281 122.820 0.209 0.000 2.610 66 A HA 0.791 5.108 4.320 -0.005 0.000 0.291 66 A C -1.639 176.003 177.584 0.096 0.000 1.086 66 A CA -0.504 51.648 52.037 0.191 0.000 0.677 66 A CB 1.808 20.988 19.000 0.300 0.000 1.278 66 A HN 0.317 nan 8.150 nan 0.000 0.414 67 V N 1.144 121.089 119.914 0.052 0.000 2.487 67 V HA 0.509 4.626 4.120 -0.005 0.000 0.298 67 V C -0.965 175.148 176.094 0.031 0.000 1.028 67 V CA -0.425 61.900 62.300 0.041 0.000 0.860 67 V CB 1.358 33.199 31.823 0.030 0.000 0.991 67 V HN 0.808 nan 8.190 nan 0.000 0.427 68 L N 6.849 128.098 121.223 0.043 0.000 2.265 68 L HA 0.582 4.919 4.340 -0.005 0.000 0.289 68 L C -0.301 176.606 176.870 0.062 0.000 1.033 68 L CA 0.159 55.020 54.840 0.035 0.000 0.814 68 L CB 1.441 43.520 42.059 0.035 0.000 1.203 68 L HN 0.460 nan 8.230 nan 0.000 0.423 69 V N 6.360 126.320 119.914 0.078 0.000 2.406 69 V HA 0.470 4.587 4.120 -0.005 0.000 0.272 69 V C -0.148 176.074 176.094 0.213 0.000 1.043 69 V CA -0.485 61.910 62.300 0.158 0.000 0.915 69 V CB 1.376 33.340 31.823 0.235 0.000 0.988 69 V HN 0.528 nan 8.190 nan 0.000 0.466 70 V N 6.600 126.650 119.914 0.227 0.000 2.588 70 V HA 0.551 4.668 4.120 -0.005 0.000 0.304 70 V C -0.298 175.987 176.094 0.318 0.000 1.042 70 V CA -0.523 61.943 62.300 0.277 0.000 0.877 70 V CB 2.134 34.092 31.823 0.225 0.000 0.996 70 V HN 0.667 nan 8.190 nan 0.000 0.425 71 I N 5.752 126.533 120.570 0.351 0.000 2.406 71 I HA 0.630 4.797 4.170 -0.005 0.000 0.290 71 I C -0.828 175.442 176.117 0.254 0.000 0.999 71 I CA -0.540 60.871 61.300 0.185 0.000 1.124 71 I CB 1.470 39.516 38.000 0.077 0.000 1.289 71 I HN 0.831 nan 8.210 nan 0.000 0.441 72 Y N 2.889 123.215 120.300 0.044 0.000 2.689 72 Y HA 0.477 5.026 4.550 -0.002 0.000 0.333 72 Y C -0.911 175.020 175.900 0.052 0.000 1.190 72 Y CA -1.481 56.651 58.100 0.053 0.000 1.063 72 Y CB 0.763 39.259 38.460 0.060 0.000 1.294 72 Y HN 0.325 nan 8.280 nan 0.000 0.466 73 D N 1.042 121.564 120.400 0.204 0.000 2.383 73 D HA 0.182 4.819 4.640 -0.005 0.000 0.245 73 D C 1.138 177.547 176.300 0.181 0.000 1.263 73 D CA 0.722 54.806 54.000 0.140 0.000 0.936 73 D CB 1.119 42.019 40.800 0.167 0.000 1.053 73 D HN 0.938 nan 8.370 nan 0.000 0.507 74 G N 2.625 111.422 108.800 -0.006 0.000 2.498 74 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.219 74 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.219 74 G C 1.254 176.246 174.900 0.154 0.000 1.119 74 G CA 0.490 45.645 45.100 0.091 0.000 0.766 74 G HN 0.539 nan 8.290 nan 0.000 0.552 75 G N -0.949 107.935 108.800 0.139 0.000 3.042 75 G HA2 0.153 4.110 3.960 -0.005 0.000 0.212 75 G HA3 0.153 4.110 3.960 -0.005 0.000 0.212 75 G C 0.655 175.642 174.900 0.144 0.000 1.166 75 G CA -0.254 44.924 45.100 0.130 0.000 0.767 75 G HN 0.485 nan 8.290 nan 0.000 0.546 76 Q N 1.149 121.045 119.800 0.160 0.000 2.406 76 Q HA 0.268 4.605 4.340 -0.005 0.000 0.242 76 Q C 0.340 176.402 176.000 0.104 0.000 1.036 76 Q CA -0.788 55.091 55.803 0.127 0.000 0.904 76 Q CB 0.452 29.268 28.738 0.129 0.000 1.244 76 Q HN 0.309 nan 8.270 nan 0.000 0.478 77 R N 2.901 123.447 120.500 0.075 0.000 2.538 77 R HA -0.138 4.199 4.340 -0.005 0.000 0.282 77 R C 0.128 176.452 176.300 0.040 0.000 1.009 77 R CA 1.001 57.134 56.100 0.055 0.000 1.063 77 R CB 0.338 30.662 30.300 0.041 0.000 0.945 77 R HN 0.940 nan 8.270 nan 0.000 0.414 78 E N 2.280 122.498 120.200 0.030 0.000 4.223 78 E HA -0.222 4.125 4.350 -0.005 0.000 0.379 78 E C 0.172 176.770 176.600 -0.002 0.000 0.610 78 E CA 1.175 57.580 56.400 0.009 0.000 1.397 78 E CB -1.383 28.320 29.700 0.006 0.000 1.803 78 E HN 0.588 nan 8.360 nan 0.000 0.385 79 L N 1.224 122.456 121.223 0.015 0.000 2.093 79 L HA 0.141 4.478 4.340 -0.005 0.000 0.208 79 L C 1.884 178.707 176.870 -0.079 0.000 1.085 79 L CA 2.810 57.640 54.840 -0.017 0.000 0.755 79 L CB -0.965 41.115 42.059 0.035 0.000 0.904 79 L HN 0.400 nan 8.230 nan 0.000 0.435 80 N N -0.687 117.993 118.700 -0.033 0.000 2.043 80 N HA -0.301 4.436 4.740 -0.005 0.000 0.193 80 N C 1.981 177.441 175.510 -0.083 0.000 1.037 80 N CA 1.835 54.851 53.050 -0.057 0.000 0.851 80 N CB -0.277 38.223 38.487 0.022 0.000 1.027 80 N HN 0.425 nan 8.380 nan 0.000 0.422 81 Q N 0.667 120.430 119.800 -0.063 0.000 2.124 81 Q HA -0.045 4.292 4.340 -0.005 0.000 0.202 81 Q C 2.118 178.058 176.000 -0.099 0.000 0.977 81 Q CA 1.404 57.157 55.803 -0.084 0.000 0.850 81 Q CB -0.310 28.393 28.738 -0.059 0.000 0.901 81 Q HN 0.401 nan 8.270 nan 0.000 0.429 82 R N -0.853 119.600 120.500 -0.080 0.000 2.091 82 R HA -0.113 4.224 4.340 -0.005 0.000 0.238 82 R C 2.124 178.368 176.300 -0.094 0.000 1.136 82 R CA 1.837 57.892 56.100 -0.075 0.000 0.959 82 R CB -0.134 30.131 30.300 -0.058 0.000 0.856 82 R HN 0.365 nan 8.270 nan 0.000 0.437 83 M N -0.241 119.285 119.600 -0.122 0.000 2.175 83 M HA -0.127 4.350 4.480 -0.005 0.000 0.264 83 M C 2.157 178.386 176.300 -0.117 0.000 1.063 83 M CA 1.475 56.697 55.300 -0.129 0.000 1.119 83 M CB -0.116 32.366 32.600 -0.196 0.000 1.377 83 M HN 0.178 nan 8.290 nan 0.000 0.415 84 I N 0.160 120.637 120.570 -0.155 0.000 2.252 84 I HA -0.283 3.884 4.170 -0.005 0.000 0.245 84 I C 1.829 177.740 176.117 -0.344 0.000 1.102 84 I CA 1.054 62.203 61.300 -0.251 0.000 1.385 84 I CB -0.551 37.264 38.000 -0.309 0.000 1.064 84 I HN 0.241 nan 8.210 nan 0.000 0.414 85 D N 1.076 121.335 120.400 -0.235 0.000 2.123 85 D HA -0.151 4.486 4.640 -0.005 0.000 0.196 85 D C 2.249 178.520 176.300 -0.047 0.000 0.992 85 D CA 1.386 55.300 54.000 -0.144 0.000 0.833 85 D CB -0.178 40.571 40.800 -0.086 0.000 0.954 85 D HN 0.326 nan 8.370 nan 0.000 0.455 86 I N 0.623 121.166 120.570 -0.045 0.000 2.226 86 I HA -0.244 3.923 4.170 -0.005 0.000 0.245 86 I C 2.548 178.680 176.117 0.025 0.000 1.100 86 I CA 0.904 62.199 61.300 -0.008 0.000 1.374 86 I CB -0.193 37.795 38.000 -0.019 0.000 1.057 86 I HN 0.001 nan 8.210 nan 0.000 0.413 87 Q N 0.738 120.553 119.800 0.025 0.000 2.079 87 Q HA -0.230 4.107 4.340 -0.005 0.000 0.200 87 Q C 2.084 178.174 176.000 0.149 0.000 0.974 87 Q CA 1.788 57.638 55.803 0.078 0.000 0.840 87 Q CB -0.323 28.463 28.738 0.081 0.000 0.898 87 Q HN 0.618 nan 8.270 nan 0.000 0.430 88 H N -0.981 118.076 119.070 -0.021 0.000 2.421 88 H HA -0.066 4.487 4.556 -0.005 0.000 0.298 88 H C 1.328 176.641 175.328 -0.024 0.000 1.087 88 H CA 0.768 56.797 56.048 -0.031 0.000 1.330 88 H CB 0.349 30.094 29.762 -0.028 0.000 1.388 88 H HN 0.336 nan 8.280 nan 0.000 0.526 89 A N 0.551 123.440 122.820 0.115 0.000 2.275 89 A HA 0.001 4.318 4.320 -0.005 0.000 0.212 89 A C 2.220 179.833 177.584 0.049 0.000 1.201 89 A CA 0.520 52.594 52.037 0.062 0.000 0.843 89 A CB -0.080 18.948 19.000 0.048 0.000 0.873 89 A HN 0.428 nan 8.150 nan 0.000 0.492 90 S N -1.870 113.864 115.700 0.056 0.000 2.446 90 S HA 0.329 4.796 4.470 -0.005 0.000 0.225 90 S C 1.676 176.313 174.600 0.062 0.000 1.016 90 S CA 1.267 59.502 58.200 0.058 0.000 0.943 90 S CB -0.236 63.003 63.200 0.065 0.000 0.786 90 S HN 1.721 nan 8.310 nan 0.000 0.508 91 G N 1.271 110.102 108.800 0.052 0.000 2.225 91 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.254 91 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.254 91 G C 0.407 175.397 174.900 0.150 0.000 0.988 91 G CA 0.554 45.697 45.100 0.073 0.000 0.625 91 G HN 1.280 nan 8.290 nan 0.000 0.527 92 T N -1.304 113.330 114.554 0.132 0.000 2.813 92 T HA 0.518 4.865 4.350 -0.005 0.000 0.297 92 T C 0.014 174.851 174.700 0.227 0.000 1.036 92 T CA 0.123 62.336 62.100 0.188 0.000 1.044 92 T CB 0.996 69.939 68.868 0.125 0.000 0.993 92 T HN 0.418 nan 8.240 nan 0.000 0.535 93 H N -0.019 119.063 119.070 0.020 0.000 2.539 93 H HA 0.439 4.992 4.556 -0.005 0.000 0.332 93 H C -0.714 174.629 175.328 0.025 0.000 1.031 93 H CA -0.941 55.115 56.048 0.013 0.000 1.206 93 H CB 1.791 31.555 29.762 0.003 0.000 1.446 93 H HN 0.379 nan 8.280 nan 0.000 0.496 94 V N 5.843 125.817 119.914 0.099 0.000 2.427 94 V HA -0.023 4.094 4.120 -0.005 0.000 0.268 94 V C 1.346 177.486 176.094 0.076 0.000 1.046 94 V CA 0.125 62.474 62.300 0.083 0.000 0.970 94 V CB 0.677 32.541 31.823 0.069 0.000 1.001 94 V HN 0.725 nan 8.190 nan 0.000 0.476 95 L N 3.741 125.006 121.223 0.071 0.000 2.202 95 L HA 0.215 4.552 4.340 -0.005 0.000 0.205 95 L C 0.868 177.764 176.870 0.043 0.000 1.083 95 L CA 0.843 55.715 54.840 0.054 0.000 0.790 95 L CB 0.238 42.321 42.059 0.040 0.000 0.942 95 L HN 0.702 nan 8.230 nan 0.000 0.452 96 C N -0.855 118.473 119.300 0.046 0.000 3.199 96 C HA 0.519 4.976 4.460 -0.005 0.000 0.392 96 C C -0.599 174.424 174.990 0.055 0.000 1.050 96 C CA -0.450 58.595 59.018 0.045 0.000 1.222 96 C CB 1.441 29.202 27.740 0.034 0.000 1.595 96 C HN 0.169 nan 8.230 nan 0.000 0.560 97 T N 4.314 118.905 114.554 0.063 0.000 2.824 97 T HA 0.658 5.005 4.350 -0.005 0.000 0.282 97 T C -0.459 174.296 174.700 0.090 0.000 0.993 97 T CA -0.118 62.031 62.100 0.082 0.000 0.967 97 T CB 1.709 70.633 68.868 0.093 0.000 0.960 97 T HN 0.775 nan 8.240 nan 0.000 0.441 98 T N 2.673 117.286 114.554 0.099 0.000 2.829 98 T HA 0.475 4.822 4.350 -0.005 0.000 0.280 98 T C -1.059 173.729 174.700 0.147 0.000 0.999 98 T CA -0.572 61.590 62.100 0.104 0.000 0.983 98 T CB 0.929 69.836 68.868 0.065 0.000 0.968 98 T HN 0.695 nan 8.240 nan 0.000 0.446 99 H N 3.075 122.175 119.070 0.051 0.000 2.689 99 H HA 0.680 5.233 4.556 -0.005 0.000 0.346 99 H C -0.849 174.500 175.328 0.035 0.000 1.037 99 H CA -0.985 55.096 56.048 0.055 0.000 1.234 99 H CB 0.686 30.492 29.762 0.073 0.000 1.572 99 H HN 0.557 nan 8.280 nan 0.000 0.524 100 I N 2.611 123.044 120.570 -0.229 0.000 2.730 100 I HA 0.346 4.513 4.170 -0.005 0.000 0.298 100 I C -1.341 174.665 176.117 -0.185 0.000 1.089 100 I CA -0.754 60.494 61.300 -0.087 0.000 1.041 100 I CB 1.729 39.702 38.000 -0.046 0.000 1.235 100 I HN 0.892 nan 8.210 nan 0.000 0.423 101 H N 5.625 124.638 119.070 -0.095 0.000 2.620 101 H HA 0.485 5.036 4.556 -0.008 0.000 0.313 101 H C 0.129 175.398 175.328 -0.100 0.000 1.075 101 H CA -0.053 55.941 56.048 -0.090 0.000 1.397 101 H CB 1.434 31.191 29.762 -0.009 0.000 1.446 101 H HN 0.698 nan 8.280 nan 0.000 0.493 102 M N 2.637 121.897 119.600 -0.566 0.000 2.553 102 M HA 0.151 4.628 4.480 -0.005 0.000 0.255 102 M C -0.171 175.826 176.300 -0.505 0.000 1.181 102 M CA 0.753 55.811 55.300 -0.403 0.000 1.210 102 M CB 0.362 32.785 32.600 -0.296 0.000 1.280 102 M HN 0.748 nan 8.290 nan 0.000 0.495 103 D N -2.158 117.829 120.400 -0.689 0.000 2.921 103 D HA 0.300 4.937 4.640 -0.005 0.000 0.329 103 D C 0.571 176.660 176.300 -0.352 0.000 1.293 103 D CA 0.134 53.880 54.000 -0.423 0.000 0.964 103 D CB 0.137 40.837 40.800 -0.168 0.000 1.435 103 D HN -0.014 nan 8.370 nan 0.000 0.548 104 E N -0.779 119.338 120.200 -0.139 0.000 2.097 104 E HA -0.228 4.119 4.350 -0.005 0.000 0.196 104 E C 1.248 177.645 176.600 -0.338 0.000 1.000 104 E CA 1.988 58.257 56.400 -0.218 0.000 0.804 104 E CB -1.058 28.405 29.700 -0.396 0.000 0.740 104 E HN 0.582 nan 8.360 nan 0.000 0.454 105 H N -0.848 118.194 119.070 -0.047 0.000 2.528 105 H HA 0.333 4.887 4.556 -0.004 0.000 0.282 105 H C -0.446 174.826 175.328 -0.094 0.000 1.097 105 H CA -0.285 55.736 56.048 -0.044 0.000 1.121 105 H CB 0.406 30.156 29.762 -0.020 0.000 1.590 105 H HN 0.237 nan 8.280 nan 0.000 0.553 106 N N 1.257 119.893 118.700 -0.108 0.000 2.425 106 N HA 0.243 4.980 4.740 -0.005 0.000 0.289 106 N C -0.744 174.561 175.510 -0.342 0.000 1.074 106 N CA -0.214 52.722 53.050 -0.190 0.000 0.905 106 N CB 2.841 41.236 38.487 -0.154 0.000 1.586 106 N HN 0.194 nan 8.380 nan 0.000 0.490 107 C N 0.548 119.595 119.300 -0.421 0.000 2.898 107 C HA 0.768 5.225 4.460 -0.005 0.000 0.304 107 C C -0.462 174.228 174.990 -0.500 0.000 1.237 107 C CA -0.999 57.711 59.018 -0.515 0.000 1.529 107 C CB 0.552 27.944 27.740 -0.581 0.000 2.021 107 C HN 0.764 nan 8.230 nan 0.000 0.474 108 L N 1.500 122.476 121.223 -0.413 0.000 2.334 108 L HA 0.785 5.123 4.340 -0.005 0.000 0.276 108 L C -0.386 176.365 176.870 -0.198 0.000 1.014 108 L CA -0.023 54.681 54.840 -0.227 0.000 0.815 108 L CB 1.591 43.557 42.059 -0.155 0.000 1.268 108 L HN 0.987 nan 8.230 nan 0.000 0.428 109 E N 1.702 121.905 120.200 0.005 0.000 2.275 109 E HA 0.360 4.707 4.350 -0.005 0.000 0.270 109 E C -1.449 175.213 176.600 0.104 0.000 0.882 109 E CA -0.652 55.803 56.400 0.093 0.000 0.758 109 E CB 1.781 31.643 29.700 0.271 0.000 1.195 109 E HN 0.629 nan 8.360 nan 0.000 0.419 110 T N 2.224 116.829 114.554 0.084 0.000 2.756 110 T HA 0.543 4.890 4.350 -0.005 0.000 0.290 110 T C -0.035 174.712 174.700 0.079 0.000 0.985 110 T CA -0.664 61.482 62.100 0.075 0.000 0.955 110 T CB 0.081 68.980 68.868 0.052 0.000 0.930 110 T HN 0.325 nan 8.240 nan 0.000 0.451 111 I N 4.577 125.193 120.570 0.078 0.000 2.330 111 I HA 0.362 4.529 4.170 -0.005 0.000 0.286 111 I C 0.103 176.258 176.117 0.064 0.000 1.025 111 I CA -0.958 60.387 61.300 0.074 0.000 1.197 111 I CB 1.076 39.121 38.000 0.074 0.000 1.358 111 I HN 0.555 nan 8.210 nan 0.000 0.467 112 I N 7.348 127.953 120.570 0.059 0.000 2.379 112 I HA 0.253 4.420 4.170 -0.005 0.000 0.290 112 I C -0.171 175.984 176.117 0.063 0.000 1.063 112 I CA -0.028 61.304 61.300 0.052 0.000 1.351 112 I CB 0.464 38.485 38.000 0.036 0.000 1.410 112 I HN 0.395 nan 8.210 nan 0.000 0.505 113 L N 6.508 127.776 121.223 0.075 0.000 2.333 113 L HA 0.585 4.922 4.340 -0.005 0.000 0.269 113 L C -0.413 176.509 176.870 0.086 0.000 1.010 113 L CA -0.598 54.297 54.840 0.092 0.000 0.818 113 L CB 1.961 44.085 42.059 0.109 0.000 1.306 113 L HN 0.542 nan 8.230 nan 0.000 0.430 114 Q N 0.556 120.407 119.800 0.085 0.000 2.289 114 Q HA 0.701 5.038 4.340 -0.005 0.000 0.270 114 Q C -0.880 175.135 176.000 0.025 0.000 1.038 114 Q CA -0.333 55.493 55.803 0.039 0.000 0.812 114 Q CB 2.584 31.323 28.738 0.002 0.000 1.300 114 Q HN 0.828 nan 8.270 nan 0.000 0.427 115 G N 2.264 111.050 108.800 -0.023 0.000 2.344 115 G HA2 -0.005 3.952 3.960 -0.005 0.000 0.282 115 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.282 115 G C -1.644 173.206 174.900 -0.083 0.000 1.281 115 G CA -0.900 44.182 45.100 -0.030 0.000 0.877 115 G HN 0.614 nan 8.290 nan 0.000 0.494 116 N N 0.067 118.739 118.700 -0.046 0.000 2.518 116 N HA 0.142 4.879 4.740 -0.005 0.000 0.266 116 N C 1.952 177.398 175.510 -0.106 0.000 1.196 116 N CA 0.642 53.654 53.050 -0.064 0.000 0.947 116 N CB 1.457 39.960 38.487 0.026 0.000 1.098 116 N HN 0.727 nan 8.380 nan 0.000 0.450 117 S N 3.335 118.884 115.700 -0.252 0.000 2.383 117 S HA -0.155 4.312 4.470 -0.005 0.000 0.229 117 S C 1.640 176.196 174.600 -0.073 0.000 1.030 117 S CA 1.055 59.017 58.200 -0.396 0.000 1.002 117 S CB -0.485 62.384 63.200 -0.553 0.000 0.829 117 S HN 0.629 nan 8.310 nan 0.000 0.467 118 F N 1.923 121.897 119.950 0.040 0.000 2.416 118 F HA 0.255 4.779 4.527 -0.005 0.000 0.296 118 F C 2.592 178.433 175.800 0.069 0.000 1.099 118 F CA 0.623 58.669 58.000 0.077 0.000 1.427 118 F CB -0.218 38.811 39.000 0.048 0.000 1.079 118 F HN 0.219 nan 8.300 nan 0.000 0.536 119 E N 0.605 120.924 120.200 0.197 0.000 2.072 119 E HA -0.184 4.163 4.350 -0.005 0.000 0.191 119 E C 2.255 178.928 176.600 0.121 0.000 0.985 119 E CA 1.355 57.835 56.400 0.134 0.000 0.801 119 E CB -0.203 29.558 29.700 0.101 0.000 0.750 119 E HN 0.405 nan 8.360 nan 0.000 0.452 120 I N 0.901 121.548 120.570 0.129 0.000 2.179 120 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 120 I C 2.671 178.870 176.117 0.137 0.000 1.088 120 I CA 1.037 62.431 61.300 0.156 0.000 1.357 120 I CB -0.131 38.023 38.000 0.257 0.000 1.051 120 I HN 0.091 nan 8.210 nan 0.000 0.409 121 Q N 1.283 121.165 119.800 0.136 0.000 2.124 121 Q HA -0.231 4.106 4.340 -0.005 0.000 0.202 121 Q C 2.226 178.262 176.000 0.060 0.000 0.977 121 Q CA 1.643 57.485 55.803 0.064 0.000 0.850 121 Q CB -0.300 28.439 28.738 0.003 0.000 0.901 121 Q HN 0.282 nan 8.270 nan 0.000 0.429 122 R N -0.548 120.007 120.500 0.092 0.000 2.073 122 R HA -0.159 4.178 4.340 -0.005 0.000 0.234 122 R C 2.108 178.440 176.300 0.053 0.000 1.134 122 R CA 1.487 57.636 56.100 0.081 0.000 0.952 122 R CB -0.486 29.873 30.300 0.099 0.000 0.850 122 R HN 0.411 nan 8.270 nan 0.000 0.433 123 L N 1.594 122.852 121.223 0.057 0.000 2.042 123 L HA -0.238 4.099 4.340 -0.005 0.000 0.210 123 L C 2.563 179.444 176.870 0.019 0.000 1.076 123 L CA 1.924 56.789 54.840 0.041 0.000 0.749 123 L CB -0.746 41.346 42.059 0.054 0.000 0.893 123 L HN 0.310 nan 8.230 nan 0.000 0.432 124 Q N -0.337 119.472 119.800 0.015 0.000 2.061 124 Q HA -0.216 4.121 4.340 -0.005 0.000 0.204 124 Q C 2.277 178.261 176.000 -0.025 0.000 0.984 124 Q CA 2.341 58.134 55.803 -0.016 0.000 0.846 124 Q CB -0.327 28.391 28.738 -0.034 0.000 0.902 124 Q HN 0.648 nan 8.270 nan 0.000 0.421 125 L N 0.417 121.634 121.223 -0.009 0.000 2.056 125 L HA -0.167 4.170 4.340 -0.005 0.000 0.207 125 L C 2.506 179.372 176.870 -0.007 0.000 1.078 125 L CA 1.274 56.108 54.840 -0.009 0.000 0.749 125 L CB -0.345 41.720 42.059 0.009 0.000 0.901 125 L HN 0.236 nan 8.230 nan 0.000 0.433 126 E N 0.081 120.282 120.200 0.001 0.000 2.047 126 E HA -0.210 4.137 4.350 -0.005 0.000 0.191 126 E C 2.281 178.872 176.600 -0.015 0.000 0.987 126 E CA 1.046 57.445 56.400 -0.002 0.000 0.799 126 E CB 0.039 29.742 29.700 0.005 0.000 0.752 126 E HN 0.328 nan 8.360 nan 0.000 0.449 127 I N 0.842 121.399 120.570 -0.021 0.000 2.208 127 I HA -0.176 3.991 4.170 -0.005 0.000 0.245 127 I C 2.517 178.614 176.117 -0.033 0.000 1.097 127 I CA 1.531 62.809 61.300 -0.037 0.000 1.363 127 I CB -1.599 36.377 38.000 -0.040 0.000 1.051 127 I HN 0.155 nan 8.210 nan 0.000 0.413 128 G N 0.271 109.052 108.800 -0.032 0.000 2.471 128 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.219 128 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.219 128 G C 1.593 176.483 174.900 -0.017 0.000 1.125 128 G CA 0.751 45.832 45.100 -0.033 0.000 0.775 128 G HN 0.518 nan 8.290 nan 0.000 0.548 129 G N -0.138 108.654 108.800 -0.014 0.000 2.985 129 G HA2 0.314 4.271 3.960 -0.005 0.000 0.209 129 G HA3 0.314 4.271 3.960 -0.005 0.000 0.209 129 G C 0.585 175.483 174.900 -0.004 0.000 1.165 129 G CA -0.481 44.614 45.100 -0.007 0.000 0.776 129 G HN 0.349 nan 8.290 nan 0.000 0.541 130 L N 0.836 122.054 121.223 -0.008 0.000 2.397 130 L HA 0.303 4.640 4.340 -0.005 0.000 0.271 130 L C 1.047 177.921 176.870 0.007 0.000 1.148 130 L CA -0.820 54.015 54.840 -0.008 0.000 0.825 130 L CB 0.926 42.969 42.059 -0.026 0.000 1.117 130 L HN 0.089 nan 8.230 nan 0.000 0.456 131 R N 1.795 122.300 120.500 0.009 0.000 2.489 131 R HA 0.211 4.548 4.340 -0.005 0.000 0.287 131 R C 0.878 177.200 176.300 0.036 0.000 1.053 131 R CA 1.039 57.151 56.100 0.019 0.000 1.036 131 R CB 0.295 30.604 30.300 0.014 0.000 0.966 131 R HN 0.917 nan 8.270 nan 0.000 0.432 132 G N 2.410 111.241 108.800 0.052 0.000 2.213 132 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.236 132 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.236 132 G C -0.258 174.726 174.900 0.140 0.000 0.991 132 G CA 0.004 45.159 45.100 0.091 0.000 0.629 132 G HN 0.537 nan 8.290 nan 0.000 0.517 133 V N 1.358 121.336 119.914 0.107 0.000 2.385 133 V HA 0.435 4.552 4.120 -0.005 0.000 0.269 133 V C 1.196 177.362 176.094 0.119 0.000 1.043 133 V CA 0.456 62.836 62.300 0.133 0.000 0.906 133 V CB 1.405 33.267 31.823 0.065 0.000 0.995 133 V HN 0.313 nan 8.190 nan 0.000 0.467 134 K N 3.817 124.312 120.400 0.159 0.000 2.323 134 K HA 0.301 4.618 4.320 -0.005 0.000 0.197 134 K C -0.219 176.519 176.600 0.229 0.000 1.043 134 K CA 0.540 56.917 56.287 0.150 0.000 0.997 134 K CB 0.336 32.910 32.500 0.125 0.000 0.807 134 K HN 0.526 nan 8.250 nan 0.000 0.497 135 F N -0.353 119.622 119.950 0.041 0.000 2.639 135 F HA 0.532 5.058 4.527 -0.002 0.000 0.320 135 F C -2.020 173.801 175.800 0.035 0.000 1.128 135 F CA -0.956 57.060 58.000 0.027 0.000 1.037 135 F CB 1.502 40.511 39.000 0.016 0.000 1.288 135 F HN -0.195 nan 8.300 nan 0.000 0.463 136 A N 6.229 128.719 122.820 -0.550 0.000 2.611 136 A HA 0.623 4.940 4.320 -0.005 0.000 0.282 136 A C -1.646 175.633 177.584 -0.509 0.000 1.114 136 A CA -0.678 51.145 52.037 -0.357 0.000 0.800 136 A CB 0.969 19.882 19.000 -0.146 0.000 1.325 136 A HN 0.550 nan 8.150 nan 0.000 0.411 137 K N 2.322 122.433 120.400 -0.482 0.000 2.345 137 K HA 0.548 4.865 4.320 -0.005 0.000 0.255 137 K C -1.146 175.371 176.600 -0.140 0.000 0.934 137 K CA -0.582 55.501 56.287 -0.340 0.000 0.801 137 K CB 2.452 34.736 32.500 -0.359 0.000 1.137 137 K HN 0.657 nan 8.250 nan 0.000 0.424 138 L N 2.112 123.250 121.223 -0.140 0.000 2.292 138 L HA 0.262 4.599 4.340 -0.005 0.000 0.284 138 L C -0.028 176.761 176.870 -0.135 0.000 1.065 138 L CA -0.164 54.601 54.840 -0.125 0.000 0.806 138 L CB 1.469 43.423 42.059 -0.175 0.000 1.175 138 L HN 0.552 nan 8.230 nan 0.000 0.431 139 T N 3.962 118.456 114.554 -0.099 0.000 2.753 139 T HA 0.303 4.650 4.350 -0.005 0.000 0.297 139 T C -0.174 174.435 174.700 -0.153 0.000 0.981 139 T CA -0.609 61.428 62.100 -0.104 0.000 0.956 139 T CB 0.671 69.517 68.868 -0.037 0.000 0.936 139 T HN 0.396 nan 8.240 nan 0.000 0.463 140 K N 1.966 122.191 120.400 -0.292 0.000 2.118 140 K HA 0.770 5.087 4.320 -0.005 0.000 0.267 140 K C -0.378 176.161 176.600 -0.101 0.000 0.991 140 K CA -0.693 55.327 56.287 -0.445 0.000 0.916 140 K CB 1.472 33.250 32.500 -1.203 0.000 1.041 140 K HN 0.617 nan 8.250 nan 0.000 0.455 141 A N 1.341 124.294 122.820 0.221 0.000 2.414 141 A HA 0.628 4.945 4.320 -0.005 0.000 0.306 141 A C -0.991 176.860 177.584 0.446 0.000 1.054 141 A CA -0.682 51.517 52.037 0.270 0.000 0.724 141 A CB 1.581 20.737 19.000 0.259 0.000 1.267 141 A HN 0.537 nan 8.150 nan 0.000 0.418 142 S N 0.084 115.856 115.700 0.120 0.000 2.536 142 S HA 0.439 4.906 4.470 -0.005 0.000 0.298 142 S C 1.352 175.631 174.600 -0.535 0.000 1.083 142 S CA 0.047 58.206 58.200 -0.069 0.000 0.995 142 S CB 1.837 64.981 63.200 -0.094 0.000 1.058 142 S HN 1.255 nan 8.310 nan 0.000 0.488 143 S N 1.804 117.216 115.700 -0.481 0.000 2.419 143 S HA -0.190 4.277 4.470 -0.005 0.000 0.235 143 S C 1.659 175.850 174.600 -0.683 0.000 1.019 143 S CA 1.480 59.161 58.200 -0.865 0.000 0.982 143 S CB -0.890 62.109 63.200 -0.335 0.000 0.789 143 S HN 0.827 nan 8.310 nan 0.000 0.490 144 F N 1.915 121.687 119.950 -0.296 0.000 2.408 144 F HA 0.244 4.768 4.527 -0.005 0.000 0.300 144 F C 1.809 177.518 175.800 -0.151 0.000 1.090 144 F CA 0.661 58.557 58.000 -0.173 0.000 1.427 144 F CB -0.728 38.223 39.000 -0.082 0.000 1.070 144 F HN 0.183 nan 8.300 nan 0.000 0.549 145 E N -0.345 119.391 120.200 -0.774 0.000 2.230 145 E HA -0.099 4.248 4.350 -0.005 0.000 0.192 145 E C 1.086 177.621 176.600 -0.108 0.000 0.987 145 E CA 1.404 57.557 56.400 -0.412 0.000 0.841 145 E CB -0.187 29.269 29.700 -0.408 0.000 0.783 145 E HN 0.806 nan 8.360 nan 0.000 0.481 146 Y N -3.098 117.152 120.300 -0.084 0.000 2.435 146 Y HA 0.372 4.919 4.550 -0.005 0.000 0.270 146 Y C 1.329 177.225 175.900 -0.007 0.000 1.093 146 Y CA -0.476 57.604 58.100 -0.034 0.000 1.226 146 Y CB -0.277 38.159 38.460 -0.039 0.000 1.289 146 Y HN -0.187 nan 8.280 nan 0.000 0.529 147 N N 1.833 120.456 118.700 -0.127 0.000 2.364 147 N HA 0.013 4.750 4.740 -0.005 0.000 0.183 147 N C 0.739 176.258 175.510 0.015 0.000 1.022 147 N CA 1.387 54.432 53.050 -0.009 0.000 0.883 147 N CB -0.090 38.351 38.487 -0.077 0.000 0.965 147 N HN 0.779 nan 8.380 nan 0.000 0.438 148 E N 0.000 120.200 120.200 0.000 0.000 2.725 148 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 148 E CA 0.000 56.422 56.400 0.037 0.000 0.976 148 E CB 0.000 29.734 29.700 0.056 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440