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 2v63_1_N DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.365 176.300 0.108 0.000 1.140 2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 2 M CB 0.000 32.653 32.600 0.088 0.000 1.302 3 V N 1.670 121.642 119.914 0.096 0.000 2.370 3 V HA 0.324 4.444 4.120 0.000 0.000 0.283 3 V C -0.605 175.582 176.094 0.156 0.000 1.023 3 V CA -0.364 62.008 62.300 0.121 0.000 0.857 3 V CB 1.731 33.596 31.823 0.070 0.000 0.985 3 V HN 0.840 nan 8.190 nan 0.000 0.443 4 W N 4.406 125.720 121.300 0.022 0.000 2.381 4 W HA 0.111 4.771 4.660 0.000 0.000 0.321 4 W C 0.542 177.073 176.519 0.020 0.000 1.407 4 W CA 0.217 57.579 57.345 0.029 0.000 1.274 4 W CB 1.093 30.579 29.460 0.045 0.000 1.310 4 W HN 0.597 nan 8.180 nan 0.000 0.551 5 T N 8.028 122.403 114.554 -0.298 0.000 2.851 5 T HA 0.125 4.475 4.350 0.000 0.000 0.298 5 T C -1.109 173.529 174.700 -0.103 0.000 0.977 5 T CA -1.281 60.714 62.100 -0.175 0.000 1.126 5 T CB 1.270 70.011 68.868 -0.213 0.000 0.916 5 T HN 0.370 nan 8.240 nan 0.000 0.529 6 P HA 0.173 nan 4.420 nan 0.000 0.255 6 P C -0.239 177.054 177.300 -0.012 0.000 1.248 6 P CA 0.031 63.148 63.100 0.028 0.000 0.807 6 P CB 0.226 31.953 31.700 0.045 0.000 1.150 7 V N 1.206 121.093 119.914 -0.046 0.000 2.394 7 V HA 0.214 4.334 4.120 0.000 0.000 0.282 7 V C 0.416 176.470 176.094 -0.066 0.000 1.031 7 V CA -0.645 61.626 62.300 -0.049 0.000 0.881 7 V CB -0.219 31.575 31.823 -0.049 0.000 0.982 7 V HN 0.137 nan 8.190 nan 0.000 0.451 8 N N 3.659 122.330 118.700 -0.048 0.000 2.699 8 N HA -0.242 4.498 4.740 0.000 0.000 0.256 8 N C 0.329 175.814 175.510 -0.041 0.000 0.993 8 N CA 0.890 53.915 53.050 -0.041 0.000 0.759 8 N CB -0.812 37.640 38.487 -0.057 0.000 0.906 8 N HN 0.871 nan 8.380 nan 0.000 0.541 9 N N 0.088 118.770 118.700 -0.029 0.000 2.553 9 N HA 0.049 4.789 4.740 0.000 0.000 0.298 9 N C -0.812 174.722 175.510 0.040 0.000 1.596 9 N CA -0.384 52.649 53.050 -0.028 0.000 0.910 9 N CB 0.380 38.798 38.487 -0.114 0.000 1.336 9 N HN 0.159 nan 8.380 nan 0.000 0.497 10 K N 0.836 121.276 120.400 0.067 0.000 2.355 10 K HA 0.158 4.478 4.320 0.000 0.000 0.270 10 K C 0.164 176.872 176.600 0.181 0.000 1.003 10 K CA 0.190 56.508 56.287 0.052 0.000 0.957 10 K CB 0.908 33.344 32.500 -0.106 0.000 0.939 10 K HN 0.165 nan 8.250 nan 0.000 0.482 11 M N 1.321 121.013 119.600 0.153 0.000 2.811 11 M HA 0.360 4.840 4.480 0.000 0.000 0.303 11 M C -0.252 176.176 176.300 0.213 0.000 1.227 11 M CA -0.510 54.896 55.300 0.178 0.000 0.874 11 M CB 0.621 33.298 32.600 0.129 0.000 1.681 11 M HN 0.530 nan 8.290 nan 0.000 0.500 12 F N 0.631 120.673 119.950 0.153 0.000 2.605 12 F HA 0.205 4.732 4.527 0.000 0.000 0.391 12 F C 0.377 176.210 175.800 0.055 0.000 1.429 12 F CA 0.003 58.066 58.000 0.104 0.000 1.138 12 F CB 0.446 39.502 39.000 0.093 0.000 1.198 12 F HN 0.553 nan 8.300 nan 0.000 0.516 13 E N -0.918 119.364 120.200 0.137 0.000 3.365 13 E HA -0.254 4.096 4.350 0.000 0.000 0.286 13 E C 0.021 176.675 176.600 0.090 0.000 1.466 13 E CA 1.238 57.679 56.400 0.068 0.000 1.995 13 E CB -1.084 28.592 29.700 -0.040 0.000 1.981 13 E HN 0.175 nan 8.360 nan 0.000 0.495 14 T N 1.101 115.625 114.554 -0.050 0.000 2.831 14 T HA 0.224 4.574 4.350 0.000 0.000 0.291 14 T C 0.906 175.508 174.700 -0.164 0.000 0.981 14 T CA 1.256 63.204 62.100 -0.254 0.000 1.174 14 T CB -0.589 67.973 68.868 -0.510 0.000 0.929 14 T HN 0.444 nan 8.240 nan 0.000 0.532 15 F N 0.566 120.592 119.950 0.127 0.000 2.544 15 F HA -0.294 4.233 4.527 0.000 0.000 0.389 15 F C 1.944 177.830 175.800 0.144 0.000 0.588 15 F CA 0.219 58.274 58.000 0.092 0.000 1.461 15 F CB -2.016 36.971 39.000 -0.022 0.000 1.995 15 F HN 0.542 nan 8.300 nan 0.000 0.282 16 S N -1.058 114.854 115.700 0.353 0.000 2.507 16 S HA -0.097 4.373 4.470 0.000 0.000 0.235 16 S C 0.974 175.676 174.600 0.170 0.000 0.988 16 S CA 0.916 59.273 58.200 0.262 0.000 0.944 16 S CB -0.231 63.121 63.200 0.253 0.000 0.762 16 S HN 0.483 nan 8.310 nan 0.000 0.526 17 Y N 0.842 121.262 120.300 0.200 0.000 2.457 17 Y HA 0.384 4.934 4.550 0.000 0.000 0.263 17 Y C 0.658 176.659 175.900 0.168 0.000 1.164 17 Y CA -0.201 58.019 58.100 0.200 0.000 1.274 17 Y CB -0.019 38.540 38.460 0.165 0.000 1.097 17 Y HN 0.128 nan 8.280 nan 0.000 0.523 18 L N 0.354 121.731 121.223 0.256 0.000 2.400 18 L HA 0.415 4.755 4.340 0.000 0.000 0.264 18 L C -2.024 174.905 176.870 0.098 0.000 1.061 18 L CA -2.302 52.627 54.840 0.150 0.000 0.799 18 L CB 0.428 42.541 42.059 0.090 0.000 1.240 18 L HN -0.154 nan 8.230 nan 0.000 0.461 19 P HA 0.114 nan 4.420 nan 0.000 0.267 19 P C -2.471 174.840 177.300 0.018 0.000 1.200 19 P CA -0.757 62.364 63.100 0.035 0.000 0.772 19 P CB -0.403 31.304 31.700 0.011 0.000 0.855 20 P HA -0.005 nan 4.420 nan 0.000 0.263 20 P C -0.290 176.996 177.300 -0.023 0.000 1.175 20 P CA 0.429 63.538 63.100 0.015 0.000 0.761 20 P CB 0.205 31.920 31.700 0.024 0.000 0.794 21 L N 2.567 123.763 121.223 -0.044 0.000 2.462 21 L HA 0.098 4.438 4.340 0.000 0.000 0.272 21 L C 1.492 178.330 176.870 -0.053 0.000 1.166 21 L CA -0.154 54.629 54.840 -0.095 0.000 0.880 21 L CB -0.185 41.780 42.059 -0.157 0.000 1.142 21 L HN 0.484 nan 8.230 nan 0.000 0.473 22 T N -1.804 112.713 114.554 -0.062 0.000 2.766 22 T HA 0.044 4.394 4.350 0.000 0.000 0.295 22 T C 0.862 175.544 174.700 -0.030 0.000 1.024 22 T CA -0.767 61.310 62.100 -0.039 0.000 1.018 22 T CB 1.035 69.879 68.868 -0.040 0.000 1.002 22 T HN 0.505 nan 8.240 nan 0.000 0.532 23 D N -0.092 120.298 120.400 -0.015 0.000 2.149 23 D HA -0.106 4.534 4.640 0.000 0.000 0.198 23 D C 1.855 178.151 176.300 -0.007 0.000 0.990 23 D CA 1.397 55.395 54.000 -0.003 0.000 0.839 23 D CB -0.225 40.574 40.800 -0.002 0.000 0.948 23 D HN 0.877 nan 8.370 nan 0.000 0.460 24 E N 0.407 120.595 120.200 -0.020 0.000 2.072 24 E HA -0.184 4.166 4.350 0.000 0.000 0.191 24 E C 1.933 178.509 176.600 -0.041 0.000 0.985 24 E CA 0.846 57.232 56.400 -0.024 0.000 0.801 24 E CB 0.132 29.815 29.700 -0.028 0.000 0.750 24 E HN 0.299 nan 8.360 nan 0.000 0.452 25 Q N 0.018 119.775 119.800 -0.071 0.000 2.119 25 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 25 Q C 2.282 178.204 176.000 -0.131 0.000 0.972 25 Q CA 1.187 56.913 55.803 -0.129 0.000 0.847 25 Q CB 0.013 28.643 28.738 -0.182 0.000 0.903 25 Q HN 0.396 nan 8.270 nan 0.000 0.433 26 I N 0.604 121.135 120.570 -0.065 0.000 2.179 26 I HA -0.277 3.893 4.170 0.000 0.000 0.242 26 I C 2.430 178.600 176.117 0.089 0.000 1.088 26 I CA 0.948 62.270 61.300 0.037 0.000 1.357 26 I CB -0.400 37.673 38.000 0.121 0.000 1.051 26 I HN 0.155 nan 8.210 nan 0.000 0.409 27 A N 0.781 123.632 122.820 0.051 0.000 1.917 27 A HA -0.241 4.079 4.320 0.000 0.000 0.219 27 A C 2.528 180.147 177.584 0.059 0.000 1.182 27 A CA 2.105 54.176 52.037 0.056 0.000 0.633 27 A CB -0.902 18.117 19.000 0.031 0.000 0.819 27 A HN 0.456 nan 8.150 nan 0.000 0.448 28 A N -1.263 121.571 122.820 0.023 0.000 1.902 28 A HA -0.169 4.151 4.320 0.000 0.000 0.217 28 A C 2.112 179.741 177.584 0.074 0.000 1.181 28 A CA 1.627 53.677 52.037 0.022 0.000 0.623 28 A CB -0.446 18.532 19.000 -0.038 0.000 0.818 28 A HN 0.509 nan 8.150 nan 0.000 0.443 29 Q N -0.207 119.633 119.800 0.068 0.000 2.124 29 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 29 Q C 2.318 178.508 176.000 0.316 0.000 0.977 29 Q CA 1.586 57.506 55.803 0.195 0.000 0.850 29 Q CB -0.838 27.988 28.738 0.147 0.000 0.901 29 Q HN 0.496 nan 8.270 nan 0.000 0.429 30 V N 1.856 121.920 119.914 0.250 0.000 2.343 30 V HA -0.226 3.894 4.120 0.000 0.000 0.247 30 V C 1.744 177.935 176.094 0.161 0.000 1.051 30 V CA 1.885 64.307 62.300 0.204 0.000 1.036 30 V CB -0.563 31.349 31.823 0.150 0.000 0.654 30 V HN 0.223 nan 8.190 nan 0.000 0.451 31 D N -0.884 119.599 120.400 0.138 0.000 2.123 31 D HA -0.219 4.421 4.640 0.000 0.000 0.196 31 D C 1.942 178.317 176.300 0.125 0.000 0.992 31 D CA 1.547 55.610 54.000 0.105 0.000 0.833 31 D CB -0.304 40.548 40.800 0.087 0.000 0.954 31 D HN 0.551 nan 8.370 nan 0.000 0.455 32 Y N 1.268 121.600 120.300 0.053 0.000 2.181 32 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 32 Y C 2.229 178.144 175.900 0.024 0.000 1.146 32 Y CA 1.046 59.172 58.100 0.045 0.000 1.164 32 Y CB -0.396 38.137 38.460 0.122 0.000 0.982 32 Y HN -0.069 nan 8.280 nan 0.000 0.515 33 I N -1.321 119.355 120.570 0.176 0.000 2.163 33 I HA -0.347 3.823 4.170 0.000 0.000 0.243 33 I C 2.236 178.319 176.117 -0.057 0.000 1.085 33 I CA 1.505 62.905 61.300 0.167 0.000 1.347 33 I CB -0.695 37.460 38.000 0.259 0.000 1.044 33 I HN 0.038 nan 8.210 nan 0.000 0.408 34 V N 0.984 120.883 119.914 -0.024 0.000 2.358 34 V HA -0.273 3.847 4.120 0.000 0.000 0.246 34 V C 2.712 178.714 176.094 -0.153 0.000 1.047 34 V CA 1.920 64.187 62.300 -0.055 0.000 1.035 34 V CB -1.004 30.817 31.823 -0.003 0.000 0.658 34 V HN 0.505 nan 8.190 nan 0.000 0.452 35 A N 0.098 122.804 122.820 -0.190 0.000 1.978 35 A HA -0.219 4.101 4.320 0.000 0.000 0.220 35 A C 1.972 179.316 177.584 -0.401 0.000 1.170 35 A CA 1.950 53.846 52.037 -0.235 0.000 0.636 35 A CB -0.540 18.350 19.000 -0.184 0.000 0.810 35 A HN 0.626 nan 8.150 nan 0.000 0.448 36 N N -1.075 117.204 118.700 -0.702 0.000 2.336 36 N HA 0.102 4.842 4.740 0.000 0.000 0.189 36 N C 1.025 176.018 175.510 -0.862 0.000 1.113 36 N CA 0.857 53.270 53.050 -1.063 0.000 0.858 36 N CB 0.327 37.459 38.487 -2.259 0.000 0.970 36 N HN 0.612 nan 8.380 nan 0.000 0.471 37 G N 0.808 109.320 108.800 -0.480 0.000 2.176 37 G HA2 -0.206 3.754 3.960 0.000 0.000 0.252 37 G HA3 -0.206 3.754 3.960 0.000 0.000 0.252 37 G C -0.205 174.676 174.900 -0.033 0.000 1.024 37 G CA -0.179 44.801 45.100 -0.201 0.000 0.755 37 G HN 0.210 nan 8.290 nan 0.000 0.507 38 W N -0.535 120.762 121.300 -0.005 0.000 2.183 38 W HA 0.657 5.317 4.660 0.000 0.000 0.348 38 W C 0.827 177.371 176.519 0.043 0.000 1.257 38 W CA -1.520 55.839 57.345 0.023 0.000 1.324 38 W CB 0.207 29.662 29.460 -0.009 0.000 1.144 38 W HN 0.064 nan 8.180 nan 0.000 0.622 39 I N 4.342 125.109 120.570 0.327 0.000 2.297 39 I HA 0.138 4.308 4.170 0.000 0.000 0.291 39 I C -1.916 174.270 176.117 0.114 0.000 1.033 39 I CA -1.922 59.499 61.300 0.201 0.000 1.253 39 I CB 0.651 38.792 38.000 0.236 0.000 1.396 39 I HN -0.181 nan 8.210 nan 0.000 0.476 40 P HA 0.184 nan 4.420 nan 0.000 0.275 40 P C -0.763 176.533 177.300 -0.007 0.000 1.228 40 P CA -0.410 62.694 63.100 0.008 0.000 0.786 40 P CB 1.233 32.954 31.700 0.036 0.000 0.927 41 C N 2.968 122.246 119.300 -0.037 0.000 3.171 41 C HA 0.601 5.061 4.460 0.000 0.000 0.336 41 C C -1.443 173.567 174.990 0.034 0.000 1.198 41 C CA -0.516 58.531 59.018 0.047 0.000 1.319 41 C CB 0.462 28.307 27.740 0.175 0.000 1.682 41 C HN 0.459 nan 8.230 nan 0.000 0.497 42 L N 3.627 124.943 121.223 0.154 0.000 2.334 42 L HA 0.688 5.028 4.340 0.000 0.000 0.276 42 L C -0.244 176.801 176.870 0.292 0.000 1.014 42 L CA -0.148 54.793 54.840 0.168 0.000 0.815 42 L CB 1.717 43.873 42.059 0.163 0.000 1.268 42 L HN 0.667 nan 8.230 nan 0.000 0.428 43 E N 2.440 122.805 120.200 0.274 0.000 2.317 43 E HA 0.634 4.984 4.350 0.000 0.000 0.270 43 E C -1.555 175.366 176.600 0.535 0.000 0.885 43 E CA -0.660 55.955 56.400 0.358 0.000 0.760 43 E CB 2.895 32.757 29.700 0.269 0.000 1.227 43 E HN 0.377 nan 8.360 nan 0.000 0.434 44 F N -0.559 119.552 119.950 0.270 0.000 2.626 44 F HA 0.918 5.445 4.527 0.000 0.000 0.311 44 F C -1.378 174.234 175.800 -0.314 0.000 1.088 44 F CA -1.084 56.929 58.000 0.023 0.000 0.949 44 F CB 1.483 40.395 39.000 -0.146 0.000 1.322 44 F HN 0.494 nan 8.300 nan 0.000 0.461 45 A N 1.282 123.778 122.820 -0.540 0.000 2.547 45 A HA 0.571 4.891 4.320 0.000 0.000 0.297 45 A C -0.996 176.394 177.584 -0.324 0.000 1.056 45 A CA -0.787 50.815 52.037 -0.724 0.000 0.688 45 A CB 1.252 19.312 19.000 -1.566 0.000 1.282 45 A HN 1.018 nan 8.150 nan 0.000 0.400 46 E N 1.488 121.581 120.200 -0.179 0.000 2.409 46 E HA 0.445 4.795 4.350 0.000 0.000 0.257 46 E C 1.137 177.742 176.600 0.009 0.000 1.150 46 E CA -0.058 56.324 56.400 -0.030 0.000 0.942 46 E CB 0.792 30.496 29.700 0.006 0.000 0.979 46 E HN 0.873 nan 8.360 nan 0.000 0.447 47 A N 2.473 125.374 122.820 0.134 0.000 1.917 47 A HA -0.254 4.066 4.320 0.000 0.000 0.219 47 A C 1.577 179.239 177.584 0.130 0.000 1.182 47 A CA 2.038 54.229 52.037 0.257 0.000 0.633 47 A CB -0.711 18.448 19.000 0.264 0.000 0.819 47 A HN 0.745 nan 8.150 nan 0.000 0.448 48 D N -0.600 119.846 120.400 0.078 0.000 2.350 48 D HA -0.029 4.611 4.640 0.000 0.000 0.216 48 D C 1.063 177.376 176.300 0.023 0.000 0.968 48 D CA 0.802 54.839 54.000 0.063 0.000 0.894 48 D CB 0.058 40.889 40.800 0.051 0.000 0.909 48 D HN 0.347 nan 8.370 nan 0.000 0.520 49 K N -0.261 120.107 120.400 -0.053 0.000 2.438 49 K HA 0.350 4.670 4.320 0.000 0.000 0.205 49 K C 1.065 177.540 176.600 -0.208 0.000 1.033 49 K CA -0.103 56.121 56.287 -0.104 0.000 1.089 49 K CB 1.427 33.837 32.500 -0.150 0.000 0.857 49 K HN -0.039 nan 8.250 nan 0.000 0.522 50 A N 0.110 122.785 122.820 -0.242 0.000 1.911 50 A HA 0.099 4.419 4.320 0.000 0.000 0.212 50 A C 0.371 177.824 177.584 -0.218 0.000 1.189 50 A CA 0.759 52.555 52.037 -0.402 0.000 0.639 50 A CB -0.033 18.441 19.000 -0.877 0.000 0.839 50 A HN 0.165 nan 8.150 nan 0.000 0.449 51 Y N -1.418 118.857 120.300 -0.041 0.000 2.420 51 Y HA 0.473 5.023 4.550 0.000 0.000 0.334 51 Y C 0.516 176.390 175.900 -0.044 0.000 1.094 51 Y CA -1.039 57.002 58.100 -0.099 0.000 1.126 51 Y CB 1.221 39.597 38.460 -0.140 0.000 1.217 51 Y HN -0.102 nan 8.280 nan 0.000 0.462 52 V N 3.216 123.180 119.914 0.082 0.000 2.720 52 V HA 0.077 4.197 4.120 0.000 0.000 0.307 52 V C 0.174 176.315 176.094 0.078 0.000 1.071 52 V CA 0.787 63.105 62.300 0.029 0.000 1.199 52 V CB 0.170 31.913 31.823 -0.134 0.000 0.900 52 V HN 0.929 nan 8.190 nan 0.000 0.494 53 S N 3.740 119.509 115.700 0.115 0.000 2.720 53 S HA 0.541 5.011 4.470 0.000 0.000 0.287 53 S C -0.132 174.564 174.600 0.160 0.000 1.168 53 S CA -0.872 57.400 58.200 0.120 0.000 0.832 53 S CB 1.905 65.160 63.200 0.091 0.000 1.166 53 S HN 0.554 nan 8.310 nan 0.000 0.493 54 N N 0.541 119.313 118.700 0.120 0.000 2.159 54 N HA 0.082 4.822 4.740 0.000 0.000 0.217 54 N C 1.338 176.867 175.510 0.030 0.000 1.223 54 N CA 0.352 53.465 53.050 0.106 0.000 0.896 54 N CB 0.190 38.723 38.487 0.077 0.000 1.064 54 N HN 0.817 nan 8.380 nan 0.000 0.518 55 E N 0.869 121.088 120.200 0.032 0.000 2.130 55 E HA -0.128 4.222 4.350 0.000 0.000 0.196 55 E C 0.942 177.483 176.600 -0.098 0.000 0.998 55 E CA 1.221 57.609 56.400 -0.018 0.000 0.806 55 E CB -0.380 29.325 29.700 0.008 0.000 0.738 55 E HN -0.033 nan 8.360 nan 0.000 0.459 56 S N 1.007 116.649 115.700 -0.096 0.000 2.447 56 S HA 0.084 4.554 4.470 0.000 0.000 0.233 56 S C 1.942 176.052 174.600 -0.818 0.000 1.006 56 S CA 0.730 58.768 58.200 -0.270 0.000 0.957 56 S CB -0.180 62.984 63.200 -0.061 0.000 0.773 56 S HN 0.548 nan 8.310 nan 0.000 0.507 57 A N 1.168 123.482 122.820 -0.843 0.000 2.178 57 A HA 0.039 4.359 4.320 0.000 0.000 0.218 57 A C 1.856 179.079 177.584 -0.603 0.000 1.157 57 A CA 0.559 51.914 52.037 -1.137 0.000 0.689 57 A CB -0.659 18.063 19.000 -0.464 0.000 0.787 57 A HN 0.557 nan 8.150 nan 0.000 0.465 58 I N -0.779 119.565 120.570 -0.376 0.000 2.423 58 I HA -0.248 3.922 4.170 0.000 0.000 0.254 58 I C 2.150 178.170 176.117 -0.161 0.000 1.151 58 I CA 1.199 62.382 61.300 -0.196 0.000 1.421 58 I CB -0.047 37.878 38.000 -0.124 0.000 1.079 58 I HN 0.315 nan 8.210 nan 0.000 0.431 59 R N -0.373 119.984 120.500 -0.238 0.000 2.310 59 R HA 0.139 4.479 4.340 0.000 0.000 0.202 59 R C 0.130 176.533 176.300 0.171 0.000 0.933 59 R CA 0.019 56.093 56.100 -0.043 0.000 1.054 59 R CB 0.022 30.315 30.300 -0.011 0.000 0.985 59 R HN 0.252 nan 8.270 nan 0.000 0.489 60 F N -0.353 119.536 119.950 -0.101 0.000 2.399 60 F HA 0.336 4.863 4.527 0.000 0.000 0.328 60 F C 1.638 177.392 175.800 -0.076 0.000 1.084 60 F CA -1.336 56.596 58.000 -0.113 0.000 1.053 60 F CB 1.067 39.972 39.000 -0.158 0.000 1.209 60 F HN -0.005 nan 8.300 nan 0.000 0.502 61 G N 0.158 109.025 108.800 0.112 0.000 2.529 61 G HA2 0.010 3.970 3.960 0.000 0.000 0.234 61 G HA3 0.010 3.970 3.960 0.000 0.000 0.234 61 G C -0.185 174.745 174.900 0.049 0.000 1.527 61 G CA -0.495 44.632 45.100 0.045 0.000 1.062 61 G HN 0.518 nan 8.290 nan 0.000 0.558 62 S N 0.486 116.191 115.700 0.008 0.000 3.697 62 S HA 0.268 4.738 4.470 0.000 0.000 0.207 62 S C 0.667 175.254 174.600 -0.021 0.000 1.459 62 S CA -0.147 58.058 58.200 0.008 0.000 1.122 62 S CB -0.071 63.130 63.200 0.000 0.000 1.311 62 S HN 0.863 nan 8.310 nan 0.000 0.487 63 V N -1.102 118.787 119.914 -0.041 0.000 3.017 63 V HA 0.272 4.392 4.120 0.000 0.000 0.354 63 V C 1.239 177.268 176.094 -0.108 0.000 1.389 63 V CA -0.041 62.182 62.300 -0.129 0.000 1.163 63 V CB -0.234 31.427 31.823 -0.270 0.000 1.178 63 V HN 0.537 nan 8.190 nan 0.000 0.547 64 S N -1.034 114.698 115.700 0.053 0.000 2.522 64 S HA 0.023 4.493 4.470 0.000 0.000 0.227 64 S C 0.921 175.536 174.600 0.024 0.000 0.986 64 S CA 0.371 58.657 58.200 0.144 0.000 0.929 64 S CB -0.953 62.347 63.200 0.167 0.000 0.769 64 S HN 0.631 nan 8.310 nan 0.000 0.529 65 C N 2.462 121.755 119.300 -0.012 0.000 2.419 65 C HA 0.165 4.625 4.460 0.000 0.000 0.398 65 C C 1.479 176.437 174.990 -0.055 0.000 1.498 65 C CA -0.052 58.948 59.018 -0.031 0.000 1.494 65 C CB -1.979 25.753 27.740 -0.013 0.000 2.485 65 C HN 0.814 nan 8.230 nan 0.000 0.608 66 L N 2.094 123.248 121.223 -0.116 0.000 4.001 66 L HA -0.245 4.095 4.340 0.000 0.000 0.413 66 L C -0.029 176.718 176.870 -0.205 0.000 1.185 66 L CA 0.460 55.236 54.840 -0.108 0.000 0.963 66 L CB -1.586 40.493 42.059 0.034 0.000 1.976 66 L HN 0.832 nan 8.230 nan 0.000 0.939 67 Y N 0.119 120.140 120.300 -0.465 0.000 2.328 67 Y HA 0.591 5.141 4.550 0.000 0.000 0.337 67 Y C -0.215 175.310 175.900 -0.624 0.000 1.008 67 Y CA -0.515 57.402 58.100 -0.305 0.000 1.129 67 Y CB 0.748 39.215 38.460 0.012 0.000 1.185 67 Y HN 0.010 nan 8.280 nan 0.000 0.476 68 Y N 3.407 123.405 120.300 -0.502 0.000 2.504 68 Y HA 0.291 4.841 4.550 0.000 0.000 0.344 68 Y C -0.446 175.160 175.900 -0.490 0.000 1.023 68 Y CA -1.467 56.451 58.100 -0.303 0.000 1.020 68 Y CB 1.336 39.706 38.460 -0.150 0.000 1.282 68 Y HN 0.538 nan 8.280 nan 0.000 0.454 69 D N 2.010 122.382 120.400 -0.046 0.000 2.329 69 D HA 0.129 4.769 4.640 0.000 0.000 0.246 69 D C -0.043 176.285 176.300 0.047 0.000 1.111 69 D CA 0.278 54.280 54.000 0.003 0.000 0.941 69 D CB 0.714 41.581 40.800 0.111 0.000 1.169 69 D HN 0.694 nan 8.370 nan 0.000 0.441 70 N N 0.323 119.069 118.700 0.077 0.000 2.878 70 N HA -0.189 4.551 4.740 0.000 0.000 0.247 70 N C 0.933 176.537 175.510 0.156 0.000 1.021 70 N CA 0.557 53.690 53.050 0.138 0.000 0.873 70 N CB -0.870 37.691 38.487 0.122 0.000 1.128 70 N HN 0.474 nan 8.380 nan 0.000 0.571 71 R N -0.598 119.904 120.500 0.003 0.000 2.062 71 R HA 0.011 4.351 4.340 0.000 0.000 0.229 71 R C 0.120 176.345 176.300 -0.124 0.000 1.128 71 R CA 0.925 56.938 56.100 -0.145 0.000 0.960 71 R CB -0.087 30.037 30.300 -0.292 0.000 0.855 71 R HN 0.189 nan 8.270 nan 0.000 0.432 72 Y N -0.165 120.175 120.300 0.066 0.000 2.442 72 Y HA -0.078 4.472 4.550 0.000 0.000 0.330 72 Y C 0.412 176.493 175.900 0.301 0.000 1.129 72 Y CA -0.272 57.889 58.100 0.103 0.000 1.365 72 Y CB 0.212 38.708 38.460 0.061 0.000 1.233 72 Y HN 0.002 nan 8.280 nan 0.000 0.529 73 W N 0.393 121.743 121.300 0.082 0.000 2.848 73 W HA 0.503 5.163 4.660 0.000 0.000 0.396 73 W C -0.375 176.054 176.519 -0.149 0.000 1.553 73 W CA -1.267 56.041 57.345 -0.063 0.000 1.488 73 W CB 0.227 29.640 29.460 -0.078 0.000 1.732 73 W HN 0.125 nan 8.180 nan 0.000 0.681 74 T N 2.267 116.711 114.554 -0.183 0.000 2.795 74 T HA 0.348 4.698 4.350 0.000 0.000 0.282 74 T C -0.085 174.419 174.700 -0.327 0.000 0.980 74 T CA -0.602 61.238 62.100 -0.433 0.000 1.012 74 T CB 0.695 69.007 68.868 -0.926 0.000 0.936 74 T HN 0.204 nan 8.240 nan 0.000 0.457 75 M N 4.192 123.755 119.600 -0.061 0.000 2.188 75 M HA 0.185 4.665 4.480 0.000 0.000 0.354 75 M C -0.396 176.104 176.300 0.333 0.000 1.342 75 M CA -0.468 54.915 55.300 0.138 0.000 1.117 75 M CB 0.500 33.161 32.600 0.102 0.000 1.670 75 M HN 0.693 nan 8.290 nan 0.000 0.466 76 W N 8.868 130.362 121.300 0.322 0.000 2.437 76 W HA 0.162 4.822 4.660 0.000 0.000 0.312 76 W C -0.093 176.540 176.519 0.189 0.000 1.242 76 W CA -0.101 57.453 57.345 0.349 0.000 1.340 76 W CB 0.395 30.024 29.460 0.283 0.000 1.327 76 W HN 0.900 nan 8.180 nan 0.000 0.476 77 K N 1.903 122.094 120.400 -0.349 0.000 1.751 77 K HA -0.305 4.015 4.320 0.000 0.000 0.134 77 K C -0.336 176.222 176.600 -0.069 0.000 1.167 77 K CA 1.404 57.509 56.287 -0.304 0.000 0.330 77 K CB -1.382 30.861 32.500 -0.428 0.000 0.663 77 K HN 0.525 nan 8.250 nan 0.000 0.817 78 L N 1.279 122.483 121.223 -0.031 0.000 2.333 78 L HA 0.490 4.830 4.340 0.000 0.000 0.263 78 L C -2.388 174.449 176.870 -0.055 0.000 1.014 78 L CA -2.348 52.497 54.840 0.007 0.000 0.820 78 L CB 1.766 43.864 42.059 0.065 0.000 1.352 78 L HN 0.344 nan 8.230 nan 0.000 0.421 79 P HA 0.078 nan 4.420 nan 0.000 0.267 79 P C -0.672 176.273 177.300 -0.592 0.000 1.200 79 P CA 0.215 63.084 63.100 -0.384 0.000 0.772 79 P CB 0.336 31.643 31.700 -0.656 0.000 0.855 80 M N 2.373 121.779 119.600 -0.323 0.000 3.396 80 M HA 0.219 4.699 4.480 0.000 0.000 0.255 80 M C -0.505 175.730 176.300 -0.108 0.000 1.398 80 M CA -0.217 54.996 55.300 -0.145 0.000 1.554 80 M CB -0.809 31.783 32.600 -0.013 0.000 1.070 80 M HN 0.169 nan 8.290 nan 0.000 0.587 81 F N 0.846 120.851 119.950 0.092 0.000 2.572 81 F HA 0.320 4.847 4.527 0.000 0.000 0.370 81 F C 1.595 177.433 175.800 0.064 0.000 1.103 81 F CA 0.928 58.975 58.000 0.079 0.000 1.286 81 F CB 0.132 39.166 39.000 0.058 0.000 1.105 81 F HN 0.778 nan 8.300 nan 0.000 0.583 82 G N 0.879 109.825 108.800 0.242 0.000 2.179 82 G HA2 -0.332 3.629 3.960 0.000 0.000 0.260 82 G HA3 -0.332 3.629 3.960 0.000 0.000 0.260 82 G C 0.259 175.220 174.900 0.102 0.000 0.977 82 G CA -0.205 44.983 45.100 0.147 0.000 0.641 82 G HN 0.938 nan 8.290 nan 0.000 0.533 83 C N 1.285 120.643 119.300 0.098 0.000 2.651 83 C HA 0.658 5.118 4.460 0.000 0.000 0.410 83 C C 1.661 176.684 174.990 0.056 0.000 1.372 83 C CA 0.299 59.359 59.018 0.070 0.000 1.707 83 C CB -0.442 27.335 27.740 0.062 0.000 2.501 83 C HN 0.503 nan 8.230 nan 0.000 0.598 84 R N 2.111 122.637 120.500 0.043 0.000 2.572 84 R HA 0.203 4.543 4.340 0.000 0.000 0.370 84 R C -0.779 175.536 176.300 0.025 0.000 1.005 84 R CA -0.165 55.951 56.100 0.027 0.000 1.146 84 R CB 0.234 30.546 30.300 0.020 0.000 1.390 84 R HN 0.704 nan 8.270 nan 0.000 0.553 85 D N 0.549 120.970 120.400 0.034 0.000 2.453 85 D HA 0.216 4.856 4.640 0.000 0.000 0.238 85 D C -1.960 174.364 176.300 0.040 0.000 1.088 85 D CA -2.506 51.514 54.000 0.033 0.000 0.854 85 D CB 1.983 42.803 40.800 0.034 0.000 1.076 85 D HN -0.210 nan 8.370 nan 0.000 0.533 86 P HA -0.109 nan 4.420 nan 0.000 0.218 86 P C 1.582 178.909 177.300 0.046 0.000 1.149 86 P CA 0.881 64.010 63.100 0.048 0.000 0.817 86 P CB 0.156 31.884 31.700 0.046 0.000 0.785 87 M N -0.971 118.652 119.600 0.038 0.000 2.229 87 M HA -0.117 4.363 4.480 0.000 0.000 0.264 87 M C 2.080 178.404 176.300 0.039 0.000 1.063 87 M CA 1.545 56.867 55.300 0.035 0.000 1.114 87 M CB -1.666 30.952 32.600 0.029 0.000 1.387 87 M HN 0.108 nan 8.290 nan 0.000 0.420 88 Q N -0.249 119.578 119.800 0.044 0.000 2.084 88 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 88 Q C 2.189 178.226 176.000 0.060 0.000 0.978 88 Q CA 1.505 57.339 55.803 0.053 0.000 0.844 88 Q CB -0.070 28.701 28.738 0.055 0.000 0.898 88 Q HN 0.366 nan 8.270 nan 0.000 0.426 89 V N 1.021 120.970 119.914 0.057 0.000 2.358 89 V HA -0.261 3.859 4.120 0.000 0.000 0.246 89 V C 2.217 178.338 176.094 0.045 0.000 1.047 89 V CA 1.469 63.804 62.300 0.058 0.000 1.035 89 V CB -0.554 31.305 31.823 0.060 0.000 0.658 89 V HN 0.340 nan 8.190 nan 0.000 0.452 90 L N -0.572 120.676 121.223 0.042 0.000 2.083 90 L HA -0.154 4.187 4.340 0.000 0.000 0.209 90 L C 2.806 179.686 176.870 0.016 0.000 1.083 90 L CA 1.569 56.427 54.840 0.029 0.000 0.752 90 L CB -0.613 41.465 42.059 0.032 0.000 0.899 90 L HN 0.225 nan 8.230 nan 0.000 0.433 91 R N -0.300 120.217 120.500 0.028 0.000 2.096 91 R HA -0.133 4.207 4.340 0.000 0.000 0.235 91 R C 2.202 178.523 176.300 0.034 0.000 1.127 91 R CA 0.931 57.049 56.100 0.029 0.000 0.968 91 R CB -0.150 30.176 30.300 0.043 0.000 0.861 91 R HN 0.325 nan 8.270 nan 0.000 0.440 92 E N 0.762 120.997 120.200 0.059 0.000 2.106 92 E HA -0.120 4.230 4.350 0.000 0.000 0.192 92 E C 2.033 178.577 176.600 -0.092 0.000 0.984 92 E CA 0.843 57.295 56.400 0.087 0.000 0.806 92 E CB -0.116 29.697 29.700 0.188 0.000 0.750 92 E HN 0.365 nan 8.360 nan 0.000 0.458 93 I N 0.497 121.017 120.570 -0.084 0.000 2.163 93 I HA -0.279 3.891 4.170 0.000 0.000 0.243 93 I C 2.387 178.395 176.117 -0.181 0.000 1.085 93 I CA 0.883 62.096 61.300 -0.144 0.000 1.347 93 I CB -0.357 37.601 38.000 -0.069 0.000 1.044 93 I HN -0.056 nan 8.210 nan 0.000 0.408 94 V N 1.031 120.878 119.914 -0.112 0.000 2.287 94 V HA -0.331 3.789 4.120 0.000 0.000 0.248 94 V C 2.721 178.723 176.094 -0.152 0.000 1.053 94 V CA 2.116 64.353 62.300 -0.106 0.000 1.027 94 V CB -1.122 30.670 31.823 -0.052 0.000 0.646 94 V HN 0.522 nan 8.190 nan 0.000 0.447 95 A N -1.107 121.634 122.820 -0.131 0.000 1.902 95 A HA -0.299 4.021 4.320 0.000 0.000 0.217 95 A C 2.431 179.745 177.584 -0.450 0.000 1.181 95 A CA 2.200 54.172 52.037 -0.109 0.000 0.623 95 A CB -1.180 17.904 19.000 0.139 0.000 0.818 95 A HN 0.628 nan 8.150 nan 0.000 0.443 96 C N -0.166 118.575 119.300 -0.932 0.000 2.453 96 C HA -0.091 4.369 4.460 0.000 0.000 0.277 96 C C 3.221 177.778 174.990 -0.722 0.000 1.262 96 C CA 2.256 60.314 59.018 -1.600 0.000 1.718 96 C CB -1.416 25.362 27.740 -1.603 0.000 2.031 96 C HN 0.745 nan 8.230 nan 0.000 0.480 97 T N -1.159 113.130 114.554 -0.442 0.000 2.915 97 T HA -0.194 4.156 4.350 0.000 0.000 0.269 97 T C 1.912 176.485 174.700 -0.211 0.000 1.071 97 T CA 1.771 63.717 62.100 -0.257 0.000 1.132 97 T CB -0.522 68.236 68.868 -0.184 0.000 0.878 97 T HN 0.718 nan 8.240 nan 0.000 0.479 98 K N 1.342 121.610 120.400 -0.221 0.000 2.057 98 K HA 0.109 4.429 4.320 0.000 0.000 0.206 98 K C 2.615 179.091 176.600 -0.206 0.000 1.050 98 K CA 1.080 57.266 56.287 -0.168 0.000 0.935 98 K CB -0.517 31.908 32.500 -0.124 0.000 0.715 98 K HN 0.409 nan 8.250 nan 0.000 0.439 99 A N 0.200 122.854 122.820 -0.276 0.000 1.968 99 A HA -0.014 4.306 4.320 0.000 0.000 0.217 99 A C 0.590 177.743 177.584 -0.718 0.000 1.169 99 A CA 0.855 52.643 52.037 -0.415 0.000 0.638 99 A CB -0.077 18.761 19.000 -0.270 0.000 0.812 99 A HN 0.285 nan 8.150 nan 0.000 0.446 100 F N -0.411 119.379 119.950 -0.267 0.000 2.523 100 F HA 0.305 4.832 4.527 0.000 0.000 0.322 100 F C -1.709 173.972 175.800 -0.198 0.000 1.361 100 F CA -1.755 56.102 58.000 -0.239 0.000 1.151 100 F CB 1.515 40.282 39.000 -0.387 0.000 1.391 100 F HN 0.090 nan 8.300 nan 0.000 0.566 101 P HA -0.103 nan 4.420 nan 0.000 0.223 101 P C 0.362 177.625 177.300 -0.061 0.000 1.151 101 P CA 1.311 64.368 63.100 -0.072 0.000 0.787 101 P CB 0.417 32.069 31.700 -0.078 0.000 0.788 102 D N -0.629 119.758 120.400 -0.022 0.000 2.363 102 D HA 0.233 4.873 4.640 0.000 0.000 0.214 102 D C 0.804 177.069 176.300 -0.057 0.000 1.093 102 D CA 0.031 54.008 54.000 -0.039 0.000 0.837 102 D CB 0.454 41.253 40.800 -0.000 0.000 0.948 102 D HN 0.134 nan 8.370 nan 0.000 0.507 103 A N 0.131 122.928 122.820 -0.038 0.000 2.282 103 A HA 0.484 4.804 4.320 0.000 0.000 0.319 103 A C -0.724 176.757 177.584 -0.171 0.000 1.121 103 A CA -0.516 51.495 52.037 -0.044 0.000 0.836 103 A CB 0.619 19.653 19.000 0.056 0.000 1.146 103 A HN -0.021 nan 8.150 nan 0.000 0.494 104 Y N 0.253 120.439 120.300 -0.190 0.000 2.425 104 Y HA 0.392 4.942 4.550 0.000 0.000 0.331 104 Y C 0.312 176.165 175.900 -0.079 0.000 1.157 104 Y CA 0.588 58.557 58.100 -0.218 0.000 1.372 104 Y CB 0.961 39.201 38.460 -0.366 0.000 1.253 104 Y HN 0.312 nan 8.280 nan 0.000 0.536 105 V N 4.816 124.828 119.914 0.162 0.000 2.638 105 V HA 0.574 4.694 4.120 0.000 0.000 0.306 105 V C -0.680 175.527 176.094 0.189 0.000 1.052 105 V CA -1.179 61.246 62.300 0.208 0.000 0.885 105 V CB 1.913 33.751 31.823 0.025 0.000 0.999 105 V HN 0.775 nan 8.190 nan 0.000 0.424 106 R N 3.779 124.404 120.500 0.209 0.000 2.686 106 R HA 0.819 5.159 4.340 0.000 0.000 0.286 106 R C -1.591 174.614 176.300 -0.158 0.000 0.969 106 R CA -0.874 55.199 56.100 -0.046 0.000 0.898 106 R CB 2.200 32.399 30.300 -0.168 0.000 1.183 106 R HN 0.541 nan 8.270 nan 0.000 0.456 107 L N 3.758 124.749 121.223 -0.386 0.000 2.276 107 L HA 0.454 4.794 4.340 0.000 0.000 0.286 107 L C -0.506 176.071 176.870 -0.487 0.000 1.061 107 L CA -0.294 54.282 54.840 -0.440 0.000 0.807 107 L CB 1.612 43.307 42.059 -0.607 0.000 1.177 107 L HN 0.656 nan 8.230 nan 0.000 0.429 108 V N 2.313 122.014 119.914 -0.356 0.000 3.074 108 V HA 1.062 5.182 4.120 0.000 0.000 0.314 108 V C -0.584 175.244 176.094 -0.444 0.000 1.117 108 V CA -0.261 61.781 62.300 -0.431 0.000 1.014 108 V CB 1.448 32.964 31.823 -0.512 0.000 1.057 108 V HN 1.125 nan 8.190 nan 0.000 0.438 109 A N 1.569 124.069 122.820 -0.534 0.000 2.486 109 A HA 0.915 5.235 4.320 0.000 0.000 0.300 109 A C -1.437 175.776 177.584 -0.619 0.000 1.048 109 A CA -0.447 51.337 52.037 -0.421 0.000 0.696 109 A CB 1.417 20.376 19.000 -0.069 0.000 1.278 109 A HN 0.833 nan 8.150 nan 0.000 0.405 110 F N 1.010 120.925 119.950 -0.059 0.000 2.450 110 F HA 0.491 5.018 4.527 0.000 0.000 0.332 110 F C 0.256 176.018 175.800 -0.065 0.000 1.093 110 F CA -0.543 57.408 58.000 -0.081 0.000 1.003 110 F CB 1.794 40.792 39.000 -0.003 0.000 1.151 110 F HN 0.537 nan 8.300 nan 0.000 0.474 111 D N 2.053 122.486 120.400 0.055 0.000 2.349 111 D HA 0.086 4.726 4.640 0.000 0.000 0.232 111 D C 0.523 176.915 176.300 0.153 0.000 1.071 111 D CA -0.316 53.740 54.000 0.094 0.000 0.832 111 D CB 0.768 41.523 40.800 -0.075 0.000 1.086 111 D HN 0.606 nan 8.370 nan 0.000 0.504 112 N N 3.401 122.214 118.700 0.189 0.000 2.463 112 N HA -0.127 4.613 4.740 0.000 0.000 0.181 112 N C 0.775 176.341 175.510 0.094 0.000 1.078 112 N CA 0.532 53.662 53.050 0.133 0.000 0.902 112 N CB 0.238 38.809 38.487 0.140 0.000 0.970 112 N HN 0.364 nan 8.380 nan 0.000 0.451 113 Q N 1.208 121.072 119.800 0.107 0.000 2.062 113 Q HA 0.090 4.430 4.340 0.000 0.000 0.196 113 Q C 1.515 177.552 176.000 0.062 0.000 0.967 113 Q CA 1.117 56.969 55.803 0.081 0.000 0.832 113 Q CB -0.138 28.657 28.738 0.095 0.000 0.899 113 Q HN 0.485 nan 8.270 nan 0.000 0.442 114 K N 0.802 121.241 120.400 0.064 0.000 2.366 114 K HA -0.041 4.279 4.320 0.000 0.000 0.198 114 K C 0.271 176.890 176.600 0.032 0.000 1.044 114 K CA 0.010 56.321 56.287 0.040 0.000 0.973 114 K CB 0.117 32.632 32.500 0.025 0.000 0.767 114 K HN 0.185 nan 8.250 nan 0.000 0.475 115 Q N 0.878 120.705 119.800 0.045 0.000 2.448 115 Q HA -0.197 4.143 4.340 0.000 0.000 0.356 115 Q C -1.655 174.370 176.000 0.042 0.000 1.430 115 Q CA 0.094 55.921 55.803 0.040 0.000 1.011 115 Q CB -0.889 27.861 28.738 0.020 0.000 1.203 115 Q HN 0.119 nan 8.270 nan 0.000 0.351 116 V N 1.372 121.325 119.914 0.064 0.000 3.147 116 V HA 0.301 4.421 4.120 0.000 0.000 0.299 116 V C -0.978 175.179 176.094 0.106 0.000 1.302 116 V CA -0.518 61.821 62.300 0.064 0.000 1.015 116 V CB 2.180 34.002 31.823 -0.002 0.000 1.086 116 V HN 0.527 nan 8.190 nan 0.000 0.437 117 Q N 2.763 122.639 119.800 0.127 0.000 2.311 117 Q HA 0.276 4.616 4.340 0.000 0.000 0.272 117 Q C 0.094 175.958 176.000 -0.227 0.000 1.012 117 Q CA 0.619 56.379 55.803 -0.072 0.000 0.891 117 Q CB 1.022 29.685 28.738 -0.125 0.000 1.201 117 Q HN 0.773 nan 8.270 nan 0.000 0.391 118 I N 3.767 124.097 120.570 -0.398 0.000 4.323 118 I HA 0.184 4.354 4.170 0.000 0.000 0.328 118 I C -0.337 175.521 176.117 -0.431 0.000 1.310 118 I CA -0.031 60.958 61.300 -0.519 0.000 1.186 118 I CB 0.735 38.136 38.000 -0.999 0.000 1.130 118 I HN 0.797 nan 8.210 nan 0.000 0.411 119 M N -0.728 118.668 119.600 -0.340 0.000 2.622 119 M HA 0.776 5.256 4.480 0.000 0.000 0.276 119 M C -1.152 175.038 176.300 -0.183 0.000 1.265 119 M CA -0.412 54.796 55.300 -0.153 0.000 0.850 119 M CB 2.218 34.853 32.600 0.060 0.000 1.720 119 M HN -0.152 nan 8.290 nan 0.000 0.465 120 G N 2.079 110.824 108.800 -0.092 0.000 2.657 120 G HA2 0.592 4.552 3.960 0.000 0.000 0.303 120 G HA3 0.592 4.552 3.960 0.000 0.000 0.303 120 G C -1.963 172.931 174.900 -0.011 0.000 1.457 120 G CA -0.630 44.360 45.100 -0.183 0.000 0.982 120 G HN 1.457 nan 8.290 nan 0.000 0.583 121 F N 0.366 120.280 119.950 -0.060 0.000 2.678 121 F HA 0.765 5.292 4.527 0.000 0.000 0.308 121 F C -1.286 174.519 175.800 0.009 0.000 1.118 121 F CA -1.650 56.356 58.000 0.010 0.000 0.959 121 F CB 1.341 40.448 39.000 0.179 0.000 1.305 121 F HN 0.532 nan 8.300 nan 0.000 0.443 122 L N 2.846 124.179 121.223 0.183 0.000 2.416 122 L HA 0.471 4.811 4.340 0.000 0.000 0.272 122 L C 0.654 177.597 176.870 0.121 0.000 1.161 122 L CA 0.175 55.029 54.840 0.023 0.000 0.845 122 L CB 1.547 43.516 42.059 -0.150 0.000 1.119 122 L HN 0.805 nan 8.230 nan 0.000 0.464 123 V N 1.006 120.934 119.914 0.023 0.000 3.604 123 V HA 0.364 4.484 4.120 0.000 0.000 0.277 123 V C 0.142 176.218 176.094 -0.029 0.000 1.399 123 V CA 0.096 62.423 62.300 0.046 0.000 1.034 123 V CB -0.322 31.513 31.823 0.020 0.000 0.824 123 V HN 0.852 nan 8.190 nan 0.000 0.439 124 Q N 1.646 121.399 119.800 -0.078 0.000 2.320 124 Q HA 0.547 4.887 4.340 0.000 0.000 0.272 124 Q C -1.167 174.683 176.000 -0.250 0.000 1.023 124 Q CA -0.752 54.965 55.803 -0.143 0.000 0.855 124 Q CB 2.656 31.315 28.738 -0.132 0.000 1.367 124 Q HN 0.691 nan 8.270 nan 0.000 0.406 125 R N 2.474 122.760 120.500 -0.356 0.000 2.803 125 R HA 0.711 5.051 4.340 0.000 0.000 0.276 125 R C -2.643 173.345 176.300 -0.520 0.000 0.978 125 R CA -1.783 53.919 56.100 -0.663 0.000 0.939 125 R CB 1.589 31.520 30.300 -0.616 0.000 1.179 125 R HN 0.341 nan 8.270 nan 0.000 0.472 126 P HA 0.016 nan 4.420 nan 0.000 0.267 126 P C -0.451 176.752 177.300 -0.162 0.000 1.200 126 P CA -0.188 62.725 63.100 -0.311 0.000 0.772 126 P CB 0.778 32.315 31.700 -0.272 0.000 0.855 127 K N 0.538 120.888 120.400 -0.082 0.000 2.283 127 K HA -0.062 4.258 4.320 0.000 0.000 0.202 127 K C 1.601 178.219 176.600 0.030 0.000 1.048 127 K CA 1.725 58.003 56.287 -0.015 0.000 0.948 127 K CB -0.482 32.008 32.500 -0.015 0.000 0.742 127 K HN 0.629 nan 8.250 nan 0.000 0.458 128 T N -1.513 113.053 114.554 0.019 0.000 3.113 128 T HA 0.175 4.525 4.350 0.000 0.000 0.256 128 T C 0.767 175.527 174.700 0.100 0.000 1.131 128 T CA -0.143 61.987 62.100 0.049 0.000 1.074 128 T CB 0.021 68.911 68.868 0.037 0.000 0.944 128 T HN 0.065 nan 8.240 nan 0.000 0.516 129 A N 1.841 124.746 122.820 0.141 0.000 2.492 129 A HA 0.494 4.814 4.320 0.000 0.000 0.254 129 A C 0.978 178.761 177.584 0.332 0.000 1.091 129 A CA -0.550 51.651 52.037 0.273 0.000 0.768 129 A CB 0.152 19.334 19.000 0.303 0.000 1.028 129 A HN 0.313 nan 8.150 nan 0.000 0.498 130 R N 1.792 122.432 120.500 0.233 0.000 2.600 130 R HA 0.078 4.418 4.340 0.000 0.000 0.392 130 R C -0.651 175.686 176.300 0.061 0.000 1.032 130 R CA 0.258 56.404 56.100 0.077 0.000 1.139 130 R CB 0.524 30.843 30.300 0.031 0.000 1.400 130 R HN 0.883 nan 8.270 nan 0.000 0.566 131 D N -0.147 120.386 120.400 0.220 0.000 2.424 131 D HA 0.023 4.664 4.640 0.000 0.000 0.220 131 D C 0.344 176.787 176.300 0.239 0.000 1.150 131 D CA -0.371 53.733 54.000 0.173 0.000 0.831 131 D CB -0.341 40.567 40.800 0.180 0.000 0.981 131 D HN 0.146 nan 8.370 nan 0.000 0.500 132 F N -0.887 119.110 119.950 0.079 0.000 2.603 132 F HA 0.730 5.257 4.527 0.000 0.000 0.317 132 F C -0.785 175.018 175.800 0.005 0.000 1.066 132 F CA -1.164 56.875 58.000 0.064 0.000 0.941 132 F CB 1.431 40.515 39.000 0.140 0.000 1.291 132 F HN -0.377 nan 8.300 nan 0.000 0.472 133 Q N 2.873 122.631 119.800 -0.071 0.000 2.309 133 Q HA 0.472 4.812 4.340 0.000 0.000 0.264 133 Q C -2.591 173.383 176.000 -0.044 0.000 1.008 133 Q CA -2.156 53.529 55.803 -0.197 0.000 0.853 133 Q CB 1.902 30.524 28.738 -0.193 0.000 1.314 133 Q HN 0.491 nan 8.270 nan 0.000 0.448 134 P HA 0.065 nan 4.420 nan 0.000 0.272 134 P C 0.045 177.335 177.300 -0.015 0.000 1.230 134 P CA 0.050 63.159 63.100 0.016 0.000 0.788 134 P CB 0.686 32.374 31.700 -0.020 0.000 0.949 135 A N 2.890 125.722 122.820 0.020 0.000 1.958 135 A HA -0.252 4.068 4.320 0.000 0.000 0.221 135 A C 1.658 179.230 177.584 -0.021 0.000 1.178 135 A CA 2.251 54.295 52.037 0.013 0.000 0.642 135 A CB -1.404 17.624 19.000 0.047 0.000 0.816 135 A HN 0.757 nan 8.150 nan 0.000 0.453 136 N N -1.056 117.630 118.700 -0.024 0.000 2.461 136 N HA -0.017 4.723 4.740 0.000 0.000 0.188 136 N C 0.694 176.164 175.510 -0.068 0.000 1.134 136 N CA 0.762 53.794 53.050 -0.031 0.000 0.878 136 N CB -0.076 38.401 38.487 -0.017 0.000 0.972 136 N HN 0.519 nan 8.380 nan 0.000 0.456 137 K N -0.060 120.275 120.400 -0.108 0.000 2.413 137 K HA 0.276 4.596 4.320 0.000 0.000 0.204 137 K C 1.023 177.481 176.600 -0.237 0.000 1.041 137 K CA -0.246 55.954 56.287 -0.144 0.000 1.082 137 K CB 0.750 33.169 32.500 -0.134 0.000 0.871 137 K HN 0.100 nan 8.250 nan 0.000 0.535 138 R N 0.828 121.135 120.500 -0.322 0.000 2.148 138 R HA -0.008 4.332 4.340 0.000 0.000 0.223 138 R C 0.675 176.522 176.300 -0.754 0.000 1.088 138 R CA 0.810 56.516 56.100 -0.656 0.000 0.985 138 R CB 0.193 29.976 30.300 -0.862 0.000 0.880 138 R HN 0.031 nan 8.270 nan 0.000 0.451 139 S N -0.273 115.207 115.700 -0.368 0.000 2.526 139 S HA 0.603 5.073 4.470 0.000 0.000 0.293 139 S C -0.211 174.342 174.600 -0.079 0.000 1.092 139 S CA -0.991 57.117 58.200 -0.154 0.000 0.980 139 S CB 2.237 65.475 63.200 0.064 0.000 1.048 139 S HN 0.015 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.890 119.914 -0.040 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556