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 1gu0_1_G DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.306 176.300 0.010 0.000 0.893 2 R CA 0.000 56.106 56.100 0.010 0.000 0.921 2 R CB 0.000 30.305 30.300 0.009 0.000 0.687 3 S N 1.057 116.762 115.700 0.008 0.000 2.584 3 S HA 0.148 4.621 4.470 0.005 0.000 0.270 3 S C 1.311 175.917 174.600 0.009 0.000 1.346 3 S CA -0.599 57.606 58.200 0.009 0.000 1.018 3 S CB 0.732 63.938 63.200 0.010 0.000 0.899 3 S HN 0.516 nan 8.310 nan 0.000 0.542 4 L N 2.038 123.269 121.223 0.014 0.000 2.079 4 L HA -0.043 4.300 4.340 0.005 0.000 0.210 4 L C 2.887 179.765 176.870 0.014 0.000 1.081 4 L CA 2.280 57.131 54.840 0.018 0.000 0.752 4 L CB -1.488 40.590 42.059 0.032 0.000 0.896 4 L HN 0.983 nan 8.230 nan 0.000 0.433 5 A N -0.961 121.867 122.820 0.014 0.000 1.972 5 A HA -0.220 4.103 4.320 0.005 0.000 0.219 5 A C 2.151 179.732 177.584 -0.004 0.000 1.169 5 A CA 2.061 54.103 52.037 0.008 0.000 0.635 5 A CB -0.705 18.300 19.000 0.010 0.000 0.810 5 A HN 0.610 nan 8.150 nan 0.000 0.446 6 N N -1.133 117.563 118.700 -0.008 0.000 2.333 6 N HA 0.306 5.049 4.740 0.005 0.000 0.178 6 N C 0.238 175.726 175.510 -0.037 0.000 1.018 6 N CA 0.446 53.486 53.050 -0.018 0.000 0.882 6 N CB 0.111 38.591 38.487 -0.012 0.000 0.984 6 N HN 0.495 nan 8.380 nan 0.000 0.434 7 A N 0.502 123.297 122.820 -0.041 0.000 2.604 7 A HA 0.510 4.833 4.320 0.005 0.000 0.295 7 A C -2.769 174.773 177.584 -0.070 0.000 1.067 7 A CA -1.206 50.779 52.037 -0.088 0.000 0.683 7 A CB 1.115 20.045 19.000 -0.117 0.000 1.281 7 A HN -0.191 nan 8.150 nan 0.000 0.407 8 P HA 0.381 nan 4.420 nan 0.000 0.271 8 P C -0.604 176.736 177.300 0.067 0.000 1.233 8 P CA 0.029 63.113 63.100 -0.027 0.000 0.789 8 P CB 0.319 31.994 31.700 -0.042 0.000 0.951 9 I N 1.225 121.855 120.570 0.101 0.000 2.395 9 I HA 0.219 4.392 4.170 0.005 0.000 0.289 9 I C 0.837 177.049 176.117 0.160 0.000 1.023 9 I CA -0.634 60.739 61.300 0.121 0.000 1.350 9 I CB 0.623 38.673 38.000 0.083 0.000 1.409 9 I HN 0.245 nan 8.210 nan 0.000 0.507 10 M N 8.179 127.857 119.600 0.130 0.000 2.146 10 M HA 0.356 4.839 4.480 0.005 0.000 0.352 10 M C -0.883 175.389 176.300 -0.047 0.000 1.343 10 M CA 0.187 55.472 55.300 -0.026 0.000 1.115 10 M CB 0.195 32.631 32.600 -0.273 0.000 1.657 10 M HN 0.280 nan 8.290 nan 0.000 0.471 11 I N 7.632 128.156 120.570 -0.077 0.000 2.354 11 I HA 0.324 4.497 4.170 0.005 0.000 0.286 11 I C -0.911 175.032 176.117 -0.291 0.000 1.007 11 I CA -0.369 60.855 61.300 -0.127 0.000 1.167 11 I CB 0.350 38.313 38.000 -0.062 0.000 1.320 11 I HN 0.684 nan 8.210 nan 0.000 0.458 12 L N 6.722 127.835 121.223 -0.183 0.000 2.307 12 L HA 0.511 4.854 4.340 0.005 0.000 0.284 12 L C -0.023 176.787 176.870 -0.100 0.000 1.023 12 L CA -0.447 54.324 54.840 -0.116 0.000 0.810 12 L CB 1.572 43.630 42.059 -0.001 0.000 1.231 12 L HN 0.528 nan 8.230 nan 0.000 0.423 13 N N 1.993 120.653 118.700 -0.066 0.000 2.346 13 N HA 0.344 5.087 4.740 0.005 0.000 0.289 13 N C -0.074 175.477 175.510 0.067 0.000 1.027 13 N CA -0.322 52.720 53.050 -0.012 0.000 0.864 13 N CB 2.715 41.172 38.487 -0.048 0.000 1.370 13 N HN 0.746 nan 8.380 nan 0.000 0.481 14 G N 1.755 110.587 108.800 0.053 0.000 2.525 14 G HA2 0.220 4.183 3.960 0.005 0.000 0.276 14 G HA3 0.220 4.183 3.960 0.005 0.000 0.276 14 G C -2.373 172.526 174.900 -0.002 0.000 1.388 14 G CA -0.669 44.464 45.100 0.055 0.000 1.050 14 G HN 0.287 nan 8.290 nan 0.000 0.520 15 P HA 0.048 nan 4.420 nan 0.000 0.271 15 P C -0.201 177.040 177.300 -0.098 0.000 1.218 15 P CA 0.102 63.114 63.100 -0.148 0.000 0.780 15 P CB 1.012 32.496 31.700 -0.361 0.000 0.901 16 N N 0.077 118.741 118.700 -0.060 0.000 2.951 16 N HA -0.168 4.575 4.740 0.005 0.000 0.213 16 N C 1.199 176.711 175.510 0.004 0.000 0.877 16 N CA 1.064 54.097 53.050 -0.028 0.000 1.042 16 N CB -1.752 36.715 38.487 -0.034 0.000 1.005 16 N HN 0.403 nan 8.380 nan 0.000 0.604 17 L N 2.148 123.383 121.223 0.019 0.000 2.353 17 L HA -0.093 4.250 4.340 0.005 0.000 0.220 17 L C 2.138 179.041 176.870 0.054 0.000 1.133 17 L CA 1.357 56.226 54.840 0.048 0.000 0.798 17 L CB -0.496 41.607 42.059 0.073 0.000 0.922 17 L HN 0.370 nan 8.230 nan 0.000 0.445 18 N N 0.789 119.518 118.700 0.049 0.000 2.364 18 N HA -0.187 4.556 4.740 0.005 0.000 0.183 18 N C 1.484 177.014 175.510 0.033 0.000 1.022 18 N CA 1.187 54.269 53.050 0.052 0.000 0.883 18 N CB -0.264 38.254 38.487 0.051 0.000 0.965 18 N HN 0.434 nan 8.380 nan 0.000 0.438 19 L N 0.261 121.498 121.223 0.024 0.000 2.592 19 L HA 0.228 4.571 4.340 0.005 0.000 0.227 19 L C 0.394 177.271 176.870 0.012 0.000 1.127 19 L CA -0.610 54.239 54.840 0.015 0.000 0.884 19 L CB -0.160 41.905 42.059 0.010 0.000 1.065 19 L HN 0.049 nan 8.230 nan 0.000 0.457 20 L N 1.594 122.828 121.223 0.019 0.000 2.640 20 L HA 0.040 4.383 4.340 0.005 0.000 0.280 20 L C 1.342 178.210 176.870 -0.003 0.000 1.229 20 L CA 1.365 56.214 54.840 0.014 0.000 0.919 20 L CB 0.033 42.104 42.059 0.021 0.000 1.168 20 L HN 0.379 nan 8.230 nan 0.000 0.496 21 G N 3.179 111.976 108.800 -0.006 0.000 2.168 21 G HA2 -0.308 3.655 3.960 0.005 0.000 0.257 21 G HA3 -0.308 3.655 3.960 0.005 0.000 0.257 21 G C 0.474 175.362 174.900 -0.020 0.000 0.997 21 G CA 0.688 45.777 45.100 -0.020 0.000 0.708 21 G HN 0.792 nan 8.290 nan 0.000 0.520 22 Q N -0.977 118.817 119.800 -0.009 0.000 2.135 22 Q HA 0.323 4.666 4.340 0.005 0.000 0.231 22 Q C 0.696 176.695 176.000 -0.002 0.000 0.817 22 Q CA -0.564 55.234 55.803 -0.008 0.000 1.073 22 Q CB 0.950 29.684 28.738 -0.007 0.000 1.176 22 Q HN 0.472 nan 8.270 nan 0.000 0.478 23 R N 1.496 121.996 120.500 0.001 0.000 2.390 23 R HA 0.200 4.543 4.340 0.005 0.000 0.291 23 R C 0.098 176.401 176.300 0.005 0.000 1.070 23 R CA -0.230 55.873 56.100 0.004 0.000 1.014 23 R CB 0.784 31.088 30.300 0.007 0.000 1.007 23 R HN 0.123 nan 8.270 nan 0.000 0.466 24 Q N 2.399 122.203 119.800 0.007 0.000 2.354 24 Q HA 0.135 4.478 4.340 0.005 0.000 0.244 24 Q C -1.313 174.694 176.000 0.011 0.000 0.969 24 Q CA -1.135 54.673 55.803 0.009 0.000 0.885 24 Q CB 0.438 29.182 28.738 0.009 0.000 1.241 24 Q HN 0.537 nan 8.270 nan 0.000 0.461 25 P HA 0.091 nan 4.420 nan 0.000 0.199 25 P C -0.698 176.612 177.300 0.018 0.000 1.059 25 P CA 0.539 63.648 63.100 0.015 0.000 0.723 25 P CB 0.145 31.855 31.700 0.017 0.000 0.680 26 E N -0.073 120.143 120.200 0.026 0.000 2.621 26 E HA 0.499 4.852 4.350 0.005 0.000 0.263 26 E C -0.760 175.870 176.600 0.050 0.000 1.033 26 E CA -0.464 55.956 56.400 0.032 0.000 0.778 26 E CB -0.584 29.140 29.700 0.040 0.000 1.426 26 E HN 0.273 nan 8.360 nan 0.000 0.394 27 I N 2.748 123.340 120.570 0.038 0.000 2.347 27 I HA 0.195 4.368 4.170 0.005 0.000 0.294 27 I C 0.376 176.531 176.117 0.064 0.000 1.090 27 I CA -0.744 60.588 61.300 0.054 0.000 1.314 27 I CB 0.267 38.286 38.000 0.032 0.000 1.423 27 I HN 0.704 nan 8.210 nan 0.000 0.503 28 Y N 6.481 126.779 120.300 -0.002 0.000 2.712 28 Y HA 0.199 4.753 4.550 0.006 0.000 0.333 28 Y C 1.397 177.294 175.900 -0.005 0.000 1.225 28 Y CA 0.930 59.028 58.100 -0.004 0.000 1.499 28 Y CB 0.566 39.023 38.460 -0.004 0.000 1.288 28 Y HN 0.823 nan 8.280 nan 0.000 0.575 29 G N 3.526 111.824 108.800 -0.836 0.000 2.176 29 G HA2 -0.268 3.695 3.960 0.005 0.000 0.252 29 G HA3 -0.268 3.695 3.960 0.005 0.000 0.252 29 G C -0.108 174.656 174.900 -0.227 0.000 1.024 29 G CA 0.282 45.032 45.100 -0.584 0.000 0.755 29 G HN 1.105 nan 8.290 nan 0.000 0.507 30 S N -0.207 115.388 115.700 -0.174 0.000 2.586 30 S HA 0.582 5.055 4.470 0.005 0.000 0.274 30 S C -0.187 174.353 174.600 -0.100 0.000 1.281 30 S CA -0.795 57.349 58.200 -0.093 0.000 1.035 30 S CB 2.083 65.248 63.200 -0.059 0.000 0.962 30 S HN 0.236 nan 8.310 nan 0.000 0.512 31 D N 2.287 122.642 120.400 -0.074 0.000 2.304 31 D HA 0.285 4.928 4.640 0.005 0.000 0.250 31 D C 0.622 176.879 176.300 -0.072 0.000 1.107 31 D CA 0.107 54.058 54.000 -0.082 0.000 0.885 31 D CB 1.476 42.228 40.800 -0.079 0.000 1.192 31 D HN 0.761 nan 8.370 nan 0.000 0.436 32 T N -0.893 113.611 114.554 -0.083 0.000 2.862 32 T HA 0.146 4.499 4.350 0.005 0.000 0.276 32 T C 1.233 175.884 174.700 -0.081 0.000 0.974 32 T CA -0.808 61.251 62.100 -0.067 0.000 0.966 32 T CB 1.153 69.981 68.868 -0.068 0.000 1.072 32 T HN 0.089 nan 8.240 nan 0.000 0.538 33 L N 1.295 122.490 121.223 -0.046 0.000 2.079 33 L HA 0.103 4.446 4.340 0.005 0.000 0.210 33 L C 2.833 179.618 176.870 -0.141 0.000 1.081 33 L CA 2.290 57.115 54.840 -0.025 0.000 0.752 33 L CB -1.508 40.597 42.059 0.077 0.000 0.896 33 L HN 0.956 nan 8.230 nan 0.000 0.433 34 A N -0.978 121.759 122.820 -0.138 0.000 1.940 34 A HA -0.228 4.095 4.320 0.005 0.000 0.219 34 A C 1.992 179.432 177.584 -0.241 0.000 1.176 34 A CA 1.903 53.820 52.037 -0.200 0.000 0.631 34 A CB -0.702 18.223 19.000 -0.126 0.000 0.814 34 A HN 0.506 nan 8.150 nan 0.000 0.446 35 D N -0.253 120.034 120.400 -0.188 0.000 2.117 35 D HA -0.102 4.541 4.640 0.005 0.000 0.197 35 D C 2.069 178.232 176.300 -0.230 0.000 0.987 35 D CA 1.476 55.368 54.000 -0.178 0.000 0.829 35 D CB -0.392 40.326 40.800 -0.137 0.000 0.961 35 D HN 0.247 nan 8.370 nan 0.000 0.460 36 V N 1.173 120.920 119.914 -0.279 0.000 2.358 36 V HA -0.199 3.924 4.120 0.005 0.000 0.246 36 V C 2.489 178.291 176.094 -0.487 0.000 1.047 36 V CA 1.626 63.712 62.300 -0.357 0.000 1.035 36 V CB -0.431 31.137 31.823 -0.425 0.000 0.658 36 V HN 0.215 nan 8.190 nan 0.000 0.452 37 E N 0.464 120.177 120.200 -0.811 0.000 2.085 37 E HA -0.249 4.104 4.350 0.005 0.000 0.194 37 E C 2.200 178.509 176.600 -0.486 0.000 0.994 37 E CA 1.498 57.215 56.400 -1.139 0.000 0.801 37 E CB -0.205 28.631 29.700 -1.440 0.000 0.743 37 E HN 0.564 nan 8.360 nan 0.000 0.453 38 A N 1.102 123.720 122.820 -0.336 0.000 1.898 38 A HA -0.131 4.192 4.320 0.005 0.000 0.216 38 A C 2.229 179.727 177.584 -0.144 0.000 1.181 38 A CA 1.075 52.994 52.037 -0.197 0.000 0.620 38 A CB -0.669 18.237 19.000 -0.157 0.000 0.819 38 A HN 0.327 nan 8.150 nan 0.000 0.442 39 L N -0.803 120.330 121.223 -0.150 0.000 2.079 39 L HA -0.277 4.066 4.340 0.005 0.000 0.210 39 L C 2.699 179.539 176.870 -0.050 0.000 1.081 39 L CA 1.363 56.148 54.840 -0.091 0.000 0.752 39 L CB -0.609 41.395 42.059 -0.091 0.000 0.896 39 L HN 0.510 nan 8.230 nan 0.000 0.433 40 C N -1.377 117.884 119.300 -0.065 0.000 2.446 40 C HA -0.094 4.369 4.460 0.005 0.000 0.277 40 C C 2.797 177.804 174.990 0.028 0.000 1.275 40 C CA 0.255 59.291 59.018 0.029 0.000 1.727 40 C CB -0.366 27.446 27.740 0.119 0.000 2.010 40 C HN 0.335 nan 8.230 nan 0.000 0.486 41 V N 1.461 121.361 119.914 -0.024 0.000 2.332 41 V HA -0.262 3.861 4.120 0.005 0.000 0.248 41 V C 2.534 178.631 176.094 0.005 0.000 1.055 41 V CA 2.284 64.576 62.300 -0.012 0.000 1.038 41 V CB -0.677 31.116 31.823 -0.049 0.000 0.651 41 V HN 0.610 nan 8.190 nan 0.000 0.450 42 K N 0.273 120.670 120.400 -0.005 0.000 2.057 42 K HA -0.124 4.199 4.320 0.005 0.000 0.206 42 K C 2.186 178.811 176.600 0.041 0.000 1.050 42 K CA 1.427 57.719 56.287 0.008 0.000 0.935 42 K CB -0.305 32.191 32.500 -0.008 0.000 0.715 42 K HN 0.396 nan 8.250 nan 0.000 0.439 43 A N 1.188 124.044 122.820 0.060 0.000 1.902 43 A HA -0.098 4.225 4.320 0.005 0.000 0.217 43 A C 2.345 180.032 177.584 0.172 0.000 1.181 43 A CA 1.893 54.000 52.037 0.117 0.000 0.623 43 A CB -0.811 18.259 19.000 0.116 0.000 0.818 43 A HN 0.499 nan 8.150 nan 0.000 0.443 44 A N -0.262 122.633 122.820 0.124 0.000 1.930 44 A HA 0.230 4.553 4.320 0.005 0.000 0.217 44 A C 2.486 180.146 177.584 0.127 0.000 1.175 44 A CA 1.846 53.962 52.037 0.131 0.000 0.627 44 A CB -0.985 18.068 19.000 0.088 0.000 0.815 44 A HN 1.071 nan 8.150 nan 0.000 0.443 45 A N 0.074 122.940 122.820 0.076 0.000 1.940 45 A HA 0.104 4.427 4.320 0.005 0.000 0.219 45 A C 2.418 180.018 177.584 0.027 0.000 1.176 45 A CA 2.013 54.076 52.037 0.044 0.000 0.631 45 A CB -0.964 18.048 19.000 0.019 0.000 0.814 45 A HN 1.139 nan 8.150 nan 0.000 0.446 46 A N -1.700 121.132 122.820 0.021 0.000 2.076 46 A HA -0.177 4.146 4.320 0.005 0.000 0.220 46 A C 1.725 179.162 177.584 -0.245 0.000 1.160 46 A CA 1.494 53.471 52.037 -0.100 0.000 0.653 46 A CB -0.672 18.259 19.000 -0.116 0.000 0.801 46 A HN 0.706 nan 8.150 nan 0.000 0.455 47 H N -2.202 116.881 119.070 0.021 0.000 2.672 47 H HA 0.292 4.851 4.556 0.004 0.000 0.277 47 H C 1.489 176.826 175.328 0.015 0.000 1.074 47 H CA 0.551 56.611 56.048 0.020 0.000 1.173 47 H CB 0.451 30.229 29.762 0.026 0.000 1.558 47 H HN 0.615 nan 8.280 nan 0.000 0.539 48 G N 0.803 109.655 108.800 0.086 0.000 2.157 48 G HA2 -0.229 3.734 3.960 0.005 0.000 0.239 48 G HA3 -0.229 3.734 3.960 0.005 0.000 0.239 48 G C 0.673 175.606 174.900 0.054 0.000 0.982 48 G CA 0.129 45.261 45.100 0.053 0.000 0.650 48 G HN 0.686 nan 8.290 nan 0.000 0.527 49 G N -1.062 107.783 108.800 0.076 0.000 2.705 49 G HA2 0.918 4.881 3.960 0.005 0.000 0.299 49 G HA3 0.918 4.881 3.960 0.005 0.000 0.299 49 G C 0.088 175.015 174.900 0.045 0.000 1.315 49 G CA 0.697 45.831 45.100 0.057 0.000 1.045 49 G HN 1.294 nan 8.290 nan 0.000 0.517 50 T N -3.328 111.248 114.554 0.036 0.000 2.831 50 T HA 0.754 5.107 4.350 0.005 0.000 0.287 50 T C -0.448 174.282 174.700 0.050 0.000 1.070 50 T CA -0.296 61.824 62.100 0.032 0.000 1.010 50 T CB 1.363 70.238 68.868 0.012 0.000 1.264 50 T HN 1.579 nan 8.240 nan 0.000 0.532 51 V N -1.917 118.032 119.914 0.058 0.000 3.049 51 V HA 0.821 4.944 4.120 0.005 0.000 0.309 51 V C -1.881 174.273 176.094 0.100 0.000 1.148 51 V CA -0.881 61.476 62.300 0.096 0.000 0.990 51 V CB 2.089 33.992 31.823 0.133 0.000 1.039 51 V HN 1.033 nan 8.190 nan 0.000 0.430 52 D N 2.291 122.766 120.400 0.126 0.000 2.420 52 D HA 0.376 5.019 4.640 0.005 0.000 0.255 52 D C -1.589 174.751 176.300 0.067 0.000 1.185 52 D CA -0.214 53.844 54.000 0.097 0.000 0.904 52 D CB 1.270 42.173 40.800 0.171 0.000 1.102 52 D HN 0.566 nan 8.370 nan 0.000 0.534 53 F N 4.062 123.967 119.950 -0.074 0.000 2.405 53 F HA 0.490 5.018 4.527 0.002 0.000 0.355 53 F C 0.002 175.721 175.800 -0.135 0.000 1.121 53 F CA -0.322 57.630 58.000 -0.080 0.000 1.112 53 F CB 0.532 39.498 39.000 -0.057 0.000 1.126 53 F HN 0.158 nan 8.300 nan 0.000 0.481 54 R N 3.914 124.201 120.500 -0.355 0.000 2.808 54 R HA 0.469 4.812 4.340 0.005 0.000 0.272 54 R C -1.491 174.733 176.300 -0.128 0.000 0.995 54 R CA -1.198 54.721 56.100 -0.302 0.000 0.917 54 R CB 2.406 32.201 30.300 -0.841 0.000 1.217 54 R HN 0.510 nan 8.270 nan 0.000 0.471 55 Q N 1.183 121.067 119.800 0.140 0.000 2.345 55 Q HA 0.456 4.799 4.340 0.005 0.000 0.275 55 Q C -1.777 174.467 176.000 0.408 0.000 1.063 55 Q CA -0.291 55.657 55.803 0.241 0.000 0.819 55 Q CB 2.798 31.623 28.738 0.145 0.000 1.356 55 Q HN 0.596 nan 8.270 nan 0.000 0.418 56 S N 2.095 117.969 115.700 0.291 0.000 2.536 56 S HA 0.437 4.910 4.470 0.005 0.000 0.271 56 S C -0.224 174.415 174.600 0.065 0.000 1.134 56 S CA -0.476 57.814 58.200 0.149 0.000 0.897 56 S CB 0.953 64.091 63.200 -0.104 0.000 1.094 56 S HN 0.678 nan 8.310 nan 0.000 0.473 57 N N 1.766 120.448 118.700 -0.030 0.000 2.467 57 N HA 0.060 4.803 4.740 0.005 0.000 0.184 57 N C -0.434 174.976 175.510 -0.166 0.000 1.106 57 N CA 0.619 53.573 53.050 -0.160 0.000 0.892 57 N CB -0.037 38.279 38.487 -0.286 0.000 0.969 57 N HN 0.575 nan 8.380 nan 0.000 0.454 58 H N 0.381 119.489 119.070 0.063 0.000 2.504 58 H HA 0.105 4.663 4.556 0.003 0.000 0.322 58 H C 0.849 176.092 175.328 -0.142 0.000 1.055 58 H CA -0.256 55.780 56.048 -0.020 0.000 1.231 58 H CB 1.947 31.627 29.762 -0.135 0.000 1.417 58 H HN 0.195 nan 8.280 nan 0.000 0.472 59 E N 3.147 123.216 120.200 -0.218 0.000 2.070 59 E HA -0.155 4.198 4.350 0.005 0.000 0.197 59 E C 1.922 178.322 176.600 -0.333 0.000 1.004 59 E CA 1.432 57.490 56.400 -0.571 0.000 0.805 59 E CB -0.071 29.159 29.700 -0.784 0.000 0.744 59 E HN 0.893 nan 8.360 nan 0.000 0.451 60 G N 0.452 109.109 108.800 -0.237 0.000 2.422 60 G HA2 -0.300 3.663 3.960 0.005 0.000 0.218 60 G HA3 -0.300 3.663 3.960 0.005 0.000 0.218 60 G C 1.414 176.140 174.900 -0.290 0.000 1.140 60 G CA 0.793 45.759 45.100 -0.223 0.000 0.775 60 G HN 0.399 nan 8.290 nan 0.000 0.545 61 E N -0.081 119.906 120.200 -0.356 0.000 2.106 61 E HA -0.017 4.336 4.350 0.005 0.000 0.192 61 E C 2.438 178.570 176.600 -0.779 0.000 0.984 61 E CA 0.363 56.376 56.400 -0.646 0.000 0.806 61 E CB -0.174 29.066 29.700 -0.766 0.000 0.750 61 E HN 0.446 nan 8.360 nan 0.000 0.458 62 L N 0.066 121.005 121.223 -0.474 0.000 2.046 62 L HA -0.184 4.159 4.340 0.005 0.000 0.208 62 L C 2.475 179.227 176.870 -0.196 0.000 1.077 62 L CA 0.763 55.463 54.840 -0.235 0.000 0.747 62 L CB -0.360 41.640 42.059 -0.098 0.000 0.896 62 L HN 0.106 nan 8.230 nan 0.000 0.432 63 V N -0.254 119.493 119.914 -0.279 0.000 2.287 63 V HA -0.318 3.805 4.120 0.005 0.000 0.248 63 V C 2.151 177.932 176.094 -0.522 0.000 1.053 63 V CA 1.983 64.061 62.300 -0.370 0.000 1.027 63 V CB -0.555 31.073 31.823 -0.325 0.000 0.646 63 V HN 0.447 nan 8.190 nan 0.000 0.447 64 D N -1.050 119.136 120.400 -0.356 0.000 2.117 64 D HA -0.180 4.463 4.640 0.005 0.000 0.197 64 D C 1.954 178.265 176.300 0.019 0.000 0.987 64 D CA 1.231 55.120 54.000 -0.184 0.000 0.829 64 D CB -0.245 40.466 40.800 -0.148 0.000 0.961 64 D HN 0.534 nan 8.370 nan 0.000 0.460 65 W N 0.954 122.169 121.300 -0.142 0.000 2.425 65 W HA 0.108 4.771 4.660 0.005 0.000 0.277 65 W C 2.268 178.696 176.519 -0.153 0.000 1.231 65 W CA -0.168 57.103 57.345 -0.123 0.000 1.248 65 W CB -0.908 28.485 29.460 -0.112 0.000 1.117 65 W HN 0.027 nan 8.180 nan 0.000 0.568 66 I N -1.083 119.501 120.570 0.024 0.000 2.439 66 I HA -0.262 3.911 4.170 0.005 0.000 0.251 66 I C 2.167 178.304 176.117 0.034 0.000 1.139 66 I CA 1.241 62.525 61.300 -0.027 0.000 1.438 66 I CB -0.475 37.475 38.000 -0.082 0.000 1.085 66 I HN 0.004 nan 8.210 nan 0.000 0.427 67 H N -0.115 118.979 119.070 0.041 0.000 2.357 67 H HA -0.187 4.372 4.556 0.005 0.000 0.301 67 H C 2.188 177.544 175.328 0.047 0.000 1.082 67 H CA 1.232 57.301 56.048 0.034 0.000 1.342 67 H CB 0.145 29.923 29.762 0.028 0.000 1.389 67 H HN 0.327 nan 8.280 nan 0.000 0.511 68 E N 0.986 121.290 120.200 0.175 0.000 2.058 68 E HA -0.214 4.139 4.350 0.005 0.000 0.194 68 E C 2.386 179.051 176.600 0.108 0.000 0.997 68 E CA 0.969 57.447 56.400 0.131 0.000 0.801 68 E CB -0.076 29.695 29.700 0.118 0.000 0.746 68 E HN 0.471 nan 8.360 nan 0.000 0.450 69 A N 1.309 124.123 122.820 -0.011 0.000 1.969 69 A HA -0.182 4.141 4.320 0.005 0.000 0.218 69 A C 2.168 179.812 177.584 0.100 0.000 1.169 69 A CA 1.451 53.452 52.037 -0.060 0.000 0.635 69 A CB -0.563 18.318 19.000 -0.198 0.000 0.810 69 A HN 0.256 nan 8.150 nan 0.000 0.445 70 R N -0.382 120.171 120.500 0.089 0.000 2.105 70 R HA -0.070 4.273 4.340 0.005 0.000 0.239 70 R C 1.529 177.881 176.300 0.087 0.000 1.135 70 R CA 1.753 57.905 56.100 0.087 0.000 0.967 70 R CB -0.258 30.101 30.300 0.098 0.000 0.861 70 R HN 0.535 nan 8.270 nan 0.000 0.442 71 L N -0.547 120.737 121.223 0.102 0.000 2.408 71 L HA 0.121 4.464 4.340 0.005 0.000 0.215 71 L C 1.255 178.184 176.870 0.098 0.000 1.081 71 L CA 0.300 55.191 54.840 0.085 0.000 0.840 71 L CB 0.038 42.140 42.059 0.072 0.000 1.002 71 L HN 0.165 nan 8.230 nan 0.000 0.468 72 N N -1.689 117.116 118.700 0.175 0.000 2.197 72 N HA 0.104 4.847 4.740 0.005 0.000 0.201 72 N C -0.245 175.264 175.510 -0.002 0.000 1.148 72 N CA 0.117 53.240 53.050 0.122 0.000 0.883 72 N CB 0.883 39.458 38.487 0.147 0.000 1.012 72 N HN 0.305 nan 8.380 nan 0.000 0.507 73 H N -0.922 118.154 119.070 0.010 0.000 2.771 73 H HA 0.246 4.803 4.556 0.003 0.000 0.367 73 H C 0.985 176.318 175.328 0.008 0.000 1.172 73 H CA -1.002 55.049 56.048 0.005 0.000 1.186 73 H CB 1.338 31.100 29.762 0.000 0.000 1.790 73 H HN 0.048 nan 8.280 nan 0.000 0.556 74 C N -0.777 118.593 119.300 0.117 0.000 2.780 74 C HA 0.741 5.204 4.460 0.005 0.000 0.267 74 C C 0.960 175.987 174.990 0.060 0.000 1.266 74 C CA 0.413 59.468 59.018 0.062 0.000 1.709 74 C CB -1.009 26.751 27.740 0.032 0.000 1.975 74 C HN 0.909 nan 8.230 nan 0.000 0.582 75 G N -0.113 108.735 108.800 0.081 0.000 2.356 75 G HA2 0.532 4.495 3.960 0.005 0.000 0.294 75 G HA3 0.532 4.495 3.960 0.005 0.000 0.294 75 G C -1.945 172.978 174.900 0.038 0.000 1.423 75 G CA -0.674 44.455 45.100 0.048 0.000 0.806 75 G HN 0.233 nan 8.290 nan 0.000 0.527 76 I N 0.270 120.847 120.570 0.011 0.000 2.498 76 I HA 0.491 4.664 4.170 0.005 0.000 0.290 76 I C -0.466 175.639 176.117 -0.020 0.000 1.032 76 I CA -1.145 60.148 61.300 -0.012 0.000 1.073 76 I CB 2.327 40.312 38.000 -0.025 0.000 1.251 76 I HN 0.225 nan 8.210 nan 0.000 0.426 77 V N 7.179 127.077 119.914 -0.025 0.000 2.417 77 V HA 0.485 4.608 4.120 0.005 0.000 0.291 77 V C -0.334 175.709 176.094 -0.084 0.000 1.024 77 V CA -0.569 61.704 62.300 -0.046 0.000 0.861 77 V CB 2.005 33.826 31.823 -0.003 0.000 0.985 77 V HN 0.526 nan 8.190 nan 0.000 0.436 78 I N 4.463 124.956 120.570 -0.128 0.000 2.466 78 I HA 0.522 4.695 4.170 0.005 0.000 0.289 78 I C -0.705 175.274 176.117 -0.228 0.000 1.026 78 I CA -0.386 60.831 61.300 -0.138 0.000 1.078 78 I CB 1.706 39.654 38.000 -0.087 0.000 1.249 78 I HN 0.596 nan 8.210 nan 0.000 0.429 79 N N 9.165 127.746 118.700 -0.199 0.000 2.707 79 N HA 0.434 5.177 4.740 0.005 0.000 0.235 79 N C -2.289 173.154 175.510 -0.111 0.000 1.028 79 N CA -2.388 50.523 53.050 -0.232 0.000 0.906 79 N CB 1.386 39.770 38.487 -0.172 0.000 1.131 79 N HN 0.324 nan 8.380 nan 0.000 0.509 80 P HA 0.124 nan 4.420 nan 0.000 0.241 80 P C 0.460 177.758 177.300 -0.002 0.000 1.191 80 P CA 0.524 63.621 63.100 -0.006 0.000 0.771 80 P CB 0.239 31.946 31.700 0.011 0.000 0.929 81 A N 0.598 123.410 122.820 -0.015 0.000 5.585 81 A HA -0.295 4.028 4.320 0.005 0.000 0.295 81 A C 2.023 179.566 177.584 -0.069 0.000 1.985 81 A CA 1.564 53.595 52.037 -0.010 0.000 0.716 81 A CB -2.133 16.836 19.000 -0.051 0.000 1.237 81 A HN 0.277 nan 8.150 nan 0.000 0.371 82 A N -2.837 119.918 122.820 -0.109 0.000 1.997 82 A HA -0.026 4.297 4.320 0.005 0.000 0.221 82 A C 1.759 179.316 177.584 -0.044 0.000 1.172 82 A CA 2.772 54.771 52.037 -0.063 0.000 0.645 82 A CB -0.832 18.071 19.000 -0.162 0.000 0.813 82 A HN 1.292 nan 8.150 nan 0.000 0.454 83 Y N 0.835 121.136 120.300 0.000 0.000 2.497 83 Y HA -0.079 4.473 4.550 0.003 0.000 0.292 83 Y C 2.757 178.650 175.900 -0.011 0.000 1.137 83 Y CA 0.439 58.543 58.100 0.007 0.000 1.285 83 Y CB -0.870 37.585 38.460 -0.007 0.000 0.991 83 Y HN 0.292 nan 8.280 nan 0.000 0.556 84 S N -0.707 114.981 115.700 -0.020 0.000 2.374 84 S HA -0.212 4.261 4.470 0.005 0.000 0.227 84 S C 1.480 176.033 174.600 -0.078 0.000 1.037 84 S CA 1.712 59.837 58.200 -0.124 0.000 1.024 84 S CB -0.392 62.602 63.200 -0.343 0.000 0.861 84 S HN 0.602 nan 8.310 nan 0.000 0.456 85 H N 0.584 119.775 119.070 0.203 0.000 2.535 85 H HA 0.140 4.699 4.556 0.005 0.000 0.273 85 H C 2.178 177.715 175.328 0.349 0.000 0.983 85 H CA 1.591 57.764 56.048 0.209 0.000 1.238 85 H CB -0.309 29.584 29.762 0.217 0.000 1.412 85 H HN 0.640 nan 8.280 nan 0.000 0.562 86 T N -3.734 111.099 114.554 0.465 0.000 2.958 86 T HA 0.124 4.476 4.350 0.005 0.000 0.256 86 T C 0.943 175.797 174.700 0.257 0.000 0.983 86 T CA -0.197 62.141 62.100 0.398 0.000 0.924 86 T CB 0.049 69.090 68.868 0.289 0.000 1.136 86 T HN 0.030 nan 8.240 nan 0.000 0.506 87 S N 1.713 117.544 115.700 0.220 0.000 2.695 87 S HA 0.428 4.901 4.470 0.005 0.000 0.275 87 S C 1.253 175.737 174.600 -0.193 0.000 1.203 87 S CA -0.573 57.613 58.200 -0.023 0.000 1.061 87 S CB 0.048 63.215 63.200 -0.055 0.000 1.152 87 S HN 0.263 nan 8.310 nan 0.000 0.495 88 V N 4.748 124.388 119.914 -0.457 0.000 2.469 88 V HA -0.211 3.912 4.120 0.005 0.000 0.251 88 V C 2.719 178.684 176.094 -0.216 0.000 1.064 88 V CA 2.234 64.253 62.300 -0.470 0.000 1.066 88 V CB -1.195 30.351 31.823 -0.462 0.000 0.667 88 V HN 0.872 nan 8.190 nan 0.000 0.461 89 A N -0.101 122.613 122.820 -0.177 0.000 1.902 89 A HA -0.180 4.143 4.320 0.005 0.000 0.217 89 A C 2.190 179.705 177.584 -0.115 0.000 1.181 89 A CA 1.948 53.906 52.037 -0.133 0.000 0.623 89 A CB -0.480 18.429 19.000 -0.152 0.000 0.818 89 A HN 0.515 nan 8.150 nan 0.000 0.443 90 I N -0.863 119.635 120.570 -0.119 0.000 2.353 90 I HA -0.174 3.999 4.170 0.005 0.000 0.248 90 I C 2.370 178.463 176.117 -0.040 0.000 1.119 90 I CA 0.948 62.196 61.300 -0.085 0.000 1.417 90 I CB -0.129 37.831 38.000 -0.068 0.000 1.078 90 I HN 0.441 nan 8.210 nan 0.000 0.421 91 L N 0.631 121.837 121.223 -0.028 0.000 2.046 91 L HA -0.224 4.119 4.340 0.005 0.000 0.208 91 L C 1.843 178.713 176.870 0.000 0.000 1.077 91 L CA 2.042 56.887 54.840 0.008 0.000 0.747 91 L CB -0.701 41.384 42.059 0.043 0.000 0.896 91 L HN 0.139 nan 8.230 nan 0.000 0.432 92 D N 0.022 120.409 120.400 -0.023 0.000 2.144 92 D HA -0.102 4.541 4.640 0.005 0.000 0.200 92 D C 2.236 178.552 176.300 0.026 0.000 0.978 92 D CA 1.413 55.410 54.000 -0.004 0.000 0.833 92 D CB -0.169 40.620 40.800 -0.018 0.000 0.961 92 D HN 0.526 nan 8.370 nan 0.000 0.470 93 A N 0.657 123.489 122.820 0.020 0.000 1.877 93 A HA -0.138 4.185 4.320 0.005 0.000 0.216 93 A C 2.353 179.969 177.584 0.053 0.000 1.186 93 A CA 0.979 53.049 52.037 0.055 0.000 0.620 93 A CB -0.851 18.110 19.000 -0.065 0.000 0.822 93 A HN 0.222 nan 8.150 nan 0.000 0.443 94 L N -0.440 120.795 121.223 0.020 0.000 2.127 94 L HA -0.225 4.118 4.340 0.005 0.000 0.211 94 L C 2.202 179.091 176.870 0.032 0.000 1.089 94 L CA 1.619 56.472 54.840 0.023 0.000 0.757 94 L CB -0.622 41.445 42.059 0.013 0.000 0.899 94 L HN 0.495 nan 8.230 nan 0.000 0.434 95 N N -1.021 117.699 118.700 0.033 0.000 2.381 95 N HA -0.146 4.597 4.740 0.005 0.000 0.182 95 N C 1.605 177.135 175.510 0.033 0.000 1.025 95 N CA 1.336 54.405 53.050 0.031 0.000 0.888 95 N CB 0.054 38.558 38.487 0.028 0.000 0.965 95 N HN 0.434 nan 8.380 nan 0.000 0.438 96 T N -2.543 112.039 114.554 0.046 0.000 3.118 96 T HA 0.045 4.398 4.350 0.005 0.000 0.260 96 T C 0.928 175.653 174.700 0.042 0.000 1.139 96 T CA 0.150 62.275 62.100 0.042 0.000 1.085 96 T CB -0.488 68.411 68.868 0.050 0.000 0.934 96 T HN 0.096 nan 8.240 nan 0.000 0.518 97 C N 3.779 123.106 119.300 0.046 0.000 2.865 97 C HA 0.274 4.737 4.460 0.005 0.000 0.545 97 C C 0.401 175.409 174.990 0.031 0.000 1.154 97 C CA -1.674 57.369 59.018 0.042 0.000 1.375 97 C CB -2.078 25.688 27.740 0.042 0.000 1.627 97 C HN 0.523 nan 8.230 nan 0.000 0.623 98 D N 1.104 121.519 120.400 0.026 0.000 2.531 98 D HA 0.226 4.869 4.640 0.005 0.000 0.239 98 D C 1.299 177.611 176.300 0.020 0.000 1.144 98 D CA 1.666 55.678 54.000 0.020 0.000 0.869 98 D CB 0.745 41.555 40.800 0.016 0.000 1.160 98 D HN 0.734 nan 8.370 nan 0.000 0.484 99 G N 1.768 110.578 108.800 0.018 0.000 2.347 99 G HA2 -0.322 3.641 3.960 0.005 0.000 0.247 99 G HA3 -0.322 3.641 3.960 0.005 0.000 0.247 99 G C 0.385 175.296 174.900 0.018 0.000 1.037 99 G CA 0.042 45.152 45.100 0.016 0.000 0.622 99 G HN 0.492 nan 8.290 nan 0.000 0.521 100 L N 3.637 124.873 121.223 0.022 0.000 2.462 100 L HA 0.485 4.828 4.340 0.005 0.000 0.272 100 L C -1.550 175.331 176.870 0.018 0.000 1.166 100 L CA -1.522 53.332 54.840 0.024 0.000 0.880 100 L CB 0.231 42.308 42.059 0.030 0.000 1.142 100 L HN 0.038 nan 8.230 nan 0.000 0.473 101 P HA 0.196 nan 4.420 nan 0.000 0.271 101 P C -1.307 175.996 177.300 0.006 0.000 1.216 101 P CA -0.064 63.041 63.100 0.009 0.000 0.771 101 P CB 0.899 32.603 31.700 0.006 0.000 0.864 102 V N 3.865 123.779 119.914 0.000 0.000 2.733 102 V HA 0.371 4.494 4.120 0.005 0.000 0.306 102 V C -0.289 175.796 176.094 -0.015 0.000 1.084 102 V CA -0.640 61.655 62.300 -0.008 0.000 0.905 102 V CB 2.584 34.404 31.823 -0.005 0.000 1.010 102 V HN 0.204 nan 8.190 nan 0.000 0.424 103 V N 3.442 123.338 119.914 -0.029 0.000 2.588 103 V HA 0.489 4.612 4.120 0.005 0.000 0.304 103 V C -0.239 175.805 176.094 -0.084 0.000 1.042 103 V CA -0.616 61.660 62.300 -0.040 0.000 0.877 103 V CB 1.970 33.778 31.823 -0.026 0.000 0.996 103 V HN 0.978 nan 8.190 nan 0.000 0.425 104 E N 3.725 123.868 120.200 -0.095 0.000 2.197 104 E HA 0.638 4.991 4.350 0.005 0.000 0.281 104 E C -1.682 174.763 176.600 -0.257 0.000 0.995 104 E CA -0.417 55.874 56.400 -0.181 0.000 0.808 104 E CB 1.938 31.560 29.700 -0.131 0.000 1.093 104 E HN 0.455 nan 8.360 nan 0.000 0.394 105 V N 5.347 125.005 119.914 -0.426 0.000 2.487 105 V HA 0.296 4.419 4.120 0.005 0.000 0.298 105 V C -0.750 174.998 176.094 -0.577 0.000 1.028 105 V CA -0.779 61.250 62.300 -0.451 0.000 0.860 105 V CB 1.680 33.122 31.823 -0.635 0.000 0.991 105 V HN 0.708 nan 8.190 nan 0.000 0.427 106 H N 4.966 123.955 119.070 -0.134 0.000 2.547 106 H HA 0.468 5.027 4.556 0.006 0.000 0.342 106 H C 0.736 176.038 175.328 -0.043 0.000 1.048 106 H CA -0.469 55.530 56.048 -0.082 0.000 1.204 106 H CB 2.470 32.194 29.762 -0.064 0.000 1.493 106 H HN 0.510 nan 8.280 nan 0.000 0.511 107 I N 1.409 122.041 120.570 0.104 0.000 2.252 107 I HA -0.189 3.984 4.170 0.005 0.000 0.245 107 I C 1.362 177.526 176.117 0.079 0.000 1.102 107 I CA 1.002 62.361 61.300 0.099 0.000 1.385 107 I CB 0.134 38.212 38.000 0.130 0.000 1.064 107 I HN 0.400 nan 8.210 nan 0.000 0.414 108 S N 0.558 116.302 115.700 0.074 0.000 2.687 108 S HA 0.214 4.687 4.470 0.005 0.000 0.283 108 S C 0.056 174.665 174.600 0.014 0.000 1.170 108 S CA -0.794 57.429 58.200 0.038 0.000 1.008 108 S CB 1.361 64.574 63.200 0.022 0.000 1.026 108 S HN 0.184 nan 8.310 nan 0.000 0.541 109 N N 1.580 120.277 118.700 -0.005 0.000 2.448 109 N HA 0.120 4.863 4.740 0.005 0.000 0.250 109 N C 1.196 176.631 175.510 -0.124 0.000 1.136 109 N CA -0.751 52.284 53.050 -0.026 0.000 0.953 109 N CB -0.399 38.098 38.487 0.016 0.000 1.251 109 N HN 0.768 nan 8.380 nan 0.000 0.502 110 I N 0.483 120.886 120.570 -0.278 0.000 2.454 110 I HA -0.201 3.972 4.170 0.005 0.000 0.254 110 I C 1.009 176.904 176.117 -0.369 0.000 1.156 110 I CA 1.081 62.169 61.300 -0.353 0.000 1.433 110 I CB -0.398 37.304 38.000 -0.497 0.000 1.082 110 I HN 0.368 nan 8.210 nan 0.000 0.432 111 H N 1.802 120.752 119.070 -0.200 0.000 2.545 111 H HA -0.019 4.541 4.556 0.005 0.000 0.282 111 H C 1.244 176.361 175.328 -0.352 0.000 1.020 111 H CA 1.028 56.814 56.048 -0.436 0.000 1.243 111 H CB -0.237 29.334 29.762 -0.319 0.000 1.377 111 H HN 0.684 nan 8.280 nan 0.000 0.581 112 Q N 0.460 120.210 119.800 -0.083 0.000 2.247 112 Q HA 0.171 4.514 4.340 0.005 0.000 0.204 112 Q C 0.658 176.660 176.000 0.005 0.000 0.872 112 Q CA -0.080 55.705 55.803 -0.029 0.000 0.951 112 Q CB 1.038 29.766 28.738 -0.017 0.000 1.099 112 Q HN 0.347 nan 8.270 nan 0.000 0.501 113 R N 0.653 121.162 120.500 0.015 0.000 2.917 113 R HA 0.291 4.634 4.340 0.005 0.000 0.220 113 R C -0.279 175.984 176.300 -0.063 0.000 1.485 113 R CA -0.909 55.163 56.100 -0.046 0.000 1.037 113 R CB 0.452 30.677 30.300 -0.126 0.000 1.929 113 R HN 0.015 nan 8.270 nan 0.000 0.526 114 E N 1.571 121.581 120.200 -0.317 0.000 2.467 114 E HA -0.069 4.284 4.350 0.005 0.000 0.264 114 E C -1.870 174.232 176.600 -0.830 0.000 1.020 114 E CA -0.548 55.537 56.400 -0.526 0.000 0.945 114 E CB 0.090 29.293 29.700 -0.829 0.000 0.942 114 E HN 0.260 nan 8.360 nan 0.000 0.449 115 P HA -0.202 nan 4.420 nan 0.000 0.216 115 P C 0.814 177.728 177.300 -0.642 0.000 1.150 115 P CA 1.161 63.676 63.100 -0.974 0.000 0.843 115 P CB -0.040 31.427 31.700 -0.389 0.000 0.787 116 F N -0.694 119.038 119.950 -0.363 0.000 2.408 116 F HA -0.011 4.519 4.527 0.004 0.000 0.300 116 F C 1.565 177.121 175.800 -0.407 0.000 1.090 116 F CA 0.760 58.594 58.000 -0.277 0.000 1.427 116 F CB -1.236 37.649 39.000 -0.191 0.000 1.070 116 F HN -0.222 nan 8.300 nan 0.000 0.549 117 R N -0.330 119.672 120.500 -0.830 0.000 2.317 117 R HA 0.115 4.458 4.340 0.005 0.000 0.208 117 R C 1.154 177.272 176.300 -0.303 0.000 0.914 117 R CA 0.350 55.884 56.100 -0.942 0.000 1.060 117 R CB -0.615 29.215 30.300 -0.783 0.000 1.015 117 R HN 0.557 nan 8.270 nan 0.000 0.498 118 H N -1.180 117.744 119.070 -0.243 0.000 2.512 118 H HA 0.020 4.579 4.556 0.005 0.000 0.279 118 H C 0.504 175.860 175.328 0.047 0.000 0.999 118 H CA 0.139 56.140 56.048 -0.078 0.000 1.283 118 H CB 0.355 30.122 29.762 0.009 0.000 1.421 118 H HN 0.119 nan 8.280 nan 0.000 0.554 119 H N 0.800 119.918 119.070 0.081 0.000 2.467 119 H HA 0.288 4.847 4.556 0.005 0.000 0.326 119 H C -0.971 174.421 175.328 0.108 0.000 1.094 119 H CA -0.276 55.801 56.048 0.049 0.000 1.253 119 H CB 1.804 31.539 29.762 -0.045 0.000 1.439 119 H HN 0.045 nan 8.280 nan 0.000 0.479 120 S N 4.455 119.786 115.700 -0.614 0.000 2.519 120 S HA 0.195 4.668 4.470 0.005 0.000 0.309 120 S C 0.105 174.314 174.600 -0.651 0.000 1.100 120 S CA -0.638 57.288 58.200 -0.458 0.000 1.059 120 S CB 0.516 63.648 63.200 -0.114 0.000 1.008 120 S HN 0.578 nan 8.310 nan 0.000 0.478 121 Y N 3.382 123.519 120.300 -0.272 0.000 2.242 121 Y HA -0.067 4.485 4.550 0.005 0.000 0.291 121 Y C 2.395 178.275 175.900 -0.033 0.000 1.137 121 Y CA 1.141 59.207 58.100 -0.057 0.000 1.181 121 Y CB -0.507 37.994 38.460 0.069 0.000 0.989 121 Y HN 0.583 nan 8.280 nan 0.000 0.527 122 V N -1.057 118.923 119.914 0.110 0.000 2.490 122 V HA -0.271 3.852 4.120 0.005 0.000 0.250 122 V C 2.100 178.217 176.094 0.039 0.000 1.061 122 V CA 2.067 64.404 62.300 0.063 0.000 1.064 122 V CB -0.806 31.035 31.823 0.031 0.000 0.670 122 V HN 0.351 nan 8.190 nan 0.000 0.461 123 S N 0.504 116.214 115.700 0.018 0.000 2.442 123 S HA -0.237 4.236 4.470 0.005 0.000 0.236 123 S C 1.880 176.498 174.600 0.030 0.000 1.007 123 S CA 1.489 59.702 58.200 0.021 0.000 0.965 123 S CB -0.328 62.881 63.200 0.015 0.000 0.773 123 S HN 0.896 nan 8.310 nan 0.000 0.504 124 Q N 0.585 120.414 119.800 0.047 0.000 2.432 124 Q HA 0.117 4.460 4.340 0.005 0.000 0.205 124 Q C 1.916 177.949 176.000 0.056 0.000 0.945 124 Q CA 0.676 56.517 55.803 0.064 0.000 0.924 124 Q CB -0.063 28.735 28.738 0.099 0.000 1.016 124 Q HN 0.274 nan 8.270 nan 0.000 0.503 125 R N 1.633 122.163 120.500 0.050 0.000 2.121 125 R HA 0.289 4.631 4.340 0.005 0.000 0.206 125 R C 0.282 176.596 176.300 0.025 0.000 1.094 125 R CA 0.929 57.052 56.100 0.038 0.000 1.055 125 R CB -0.630 29.692 30.300 0.037 0.000 0.964 125 R HN 0.201 nan 8.270 nan 0.000 0.473 126 A N 1.858 124.689 122.820 0.019 0.000 2.603 126 A HA -0.073 4.250 4.320 0.005 0.000 0.235 126 A C 0.292 177.883 177.584 0.010 0.000 1.035 126 A CA 0.782 52.824 52.037 0.008 0.000 0.755 126 A CB -0.022 18.977 19.000 -0.001 0.000 0.954 126 A HN 0.574 nan 8.150 nan 0.000 0.511 127 D N 1.613 122.016 120.400 0.005 0.000 2.149 127 D HA 0.054 4.697 4.640 0.005 0.000 0.201 127 D C 0.983 177.286 176.300 0.005 0.000 0.972 127 D CA 1.900 55.904 54.000 0.005 0.000 0.835 127 D CB 0.138 40.939 40.800 0.003 0.000 0.966 127 D HN 0.718 nan 8.370 nan 0.000 0.476 128 G N -0.255 108.546 108.800 0.002 0.000 2.659 128 G HA2 0.499 4.462 3.960 0.005 0.000 0.296 128 G HA3 0.499 4.462 3.960 0.005 0.000 0.296 128 G C -1.358 173.547 174.900 0.008 0.000 1.369 128 G CA -0.398 44.706 45.100 0.005 0.000 0.937 128 G HN -0.053 nan 8.290 nan 0.000 0.485 129 V N 0.742 120.671 119.914 0.025 0.000 2.531 129 V HA 0.602 4.725 4.120 0.005 0.000 0.301 129 V C -0.478 175.656 176.094 0.066 0.000 1.034 129 V CA -0.786 61.541 62.300 0.044 0.000 0.865 129 V CB 1.678 33.554 31.823 0.087 0.000 0.995 129 V HN 0.592 nan 8.190 nan 0.000 0.424 130 V N 3.700 123.650 119.914 0.060 0.000 2.444 130 V HA 0.876 4.999 4.120 0.005 0.000 0.294 130 V C 0.168 176.330 176.094 0.113 0.000 1.022 130 V CA -0.313 62.045 62.300 0.097 0.000 0.850 130 V CB 1.632 33.526 31.823 0.119 0.000 0.992 130 V HN 1.053 nan 8.190 nan 0.000 0.426 131 A N 3.202 126.109 122.820 0.144 0.000 2.371 131 A HA 0.784 5.107 4.320 0.005 0.000 0.311 131 A C 0.777 178.429 177.584 0.114 0.000 1.068 131 A CA -0.069 52.054 52.037 0.144 0.000 0.744 131 A CB 1.501 20.581 19.000 0.132 0.000 1.239 131 A HN 2.040 nan 8.150 nan 0.000 0.435 132 G N 0.151 109.005 108.800 0.090 0.000 2.249 132 G HA2 -0.243 3.720 3.960 0.005 0.000 0.273 132 G HA3 -0.243 3.720 3.960 0.005 0.000 0.273 132 G C 0.543 175.491 174.900 0.080 0.000 1.036 132 G CA 0.467 45.611 45.100 0.072 0.000 0.824 132 G HN 1.201 nan 8.290 nan 0.000 0.504 133 C N 0.626 119.978 119.300 0.088 0.000 2.589 133 C HA 0.624 5.087 4.460 0.005 0.000 0.307 133 C C 1.996 176.988 174.990 0.004 0.000 1.328 133 C CA 0.302 59.368 59.018 0.081 0.000 1.742 133 C CB -1.393 26.439 27.740 0.153 0.000 2.037 133 C HN 1.929 nan 8.230 nan 0.000 0.592 134 G N 1.372 110.188 108.800 0.027 0.000 2.601 134 G HA2 -0.255 3.708 3.960 0.005 0.000 0.261 134 G HA3 -0.255 3.708 3.960 0.005 0.000 0.261 134 G C 0.759 175.686 174.900 0.045 0.000 1.289 134 G CA 0.442 45.557 45.100 0.025 0.000 0.920 134 G HN 0.975 nan 8.290 nan 0.000 0.571 135 V N -1.967 117.977 119.914 0.049 0.000 2.970 135 V HA 0.001 4.124 4.120 0.005 0.000 0.260 135 V C 2.450 178.573 176.094 0.048 0.000 1.100 135 V CA 2.819 65.182 62.300 0.105 0.000 1.122 135 V CB -0.476 31.342 31.823 -0.007 0.000 0.721 135 V HN 0.852 nan 8.190 nan 0.000 0.483 136 Q N 1.377 121.113 119.800 -0.106 0.000 2.226 136 Q HA -0.084 4.259 4.340 0.005 0.000 0.204 136 Q C 2.170 177.824 176.000 -0.576 0.000 0.975 136 Q CA 1.719 57.320 55.803 -0.337 0.000 0.866 136 Q CB -0.557 27.941 28.738 -0.400 0.000 0.915 136 Q HN 0.722 nan 8.270 nan 0.000 0.440 137 G N -0.323 108.285 108.800 -0.320 0.000 2.450 137 G HA2 -0.276 3.687 3.960 0.005 0.000 0.220 137 G HA3 -0.276 3.687 3.960 0.005 0.000 0.220 137 G C 0.779 175.630 174.900 -0.081 0.000 1.130 137 G CA 0.832 45.816 45.100 -0.193 0.000 0.760 137 G HN 0.410 nan 8.290 nan 0.000 0.557 138 Y N 0.357 120.599 120.300 -0.097 0.000 2.224 138 Y HA -0.084 4.470 4.550 0.007 0.000 0.289 138 Y C 3.000 178.895 175.900 -0.008 0.000 1.146 138 Y CA 0.960 59.047 58.100 -0.021 0.000 1.182 138 Y CB -0.343 38.129 38.460 0.019 0.000 0.983 138 Y HN 0.068 nan 8.280 nan 0.000 0.524 139 V N -0.987 118.975 119.914 0.081 0.000 2.427 139 V HA -0.261 3.862 4.120 0.005 0.000 0.248 139 V C 1.944 178.152 176.094 0.190 0.000 1.051 139 V CA 1.346 63.692 62.300 0.076 0.000 1.048 139 V CB -0.747 31.071 31.823 -0.009 0.000 0.666 139 V HN 0.247 nan 8.190 nan 0.000 0.456 140 F N 1.617 121.605 119.950 0.063 0.000 2.171 140 F HA 0.005 4.536 4.527 0.006 0.000 0.300 140 F C 2.391 178.197 175.800 0.010 0.000 1.090 140 F CA 0.995 59.013 58.000 0.031 0.000 1.293 140 F CB -1.629 37.384 39.000 0.021 0.000 1.013 140 F HN 0.216 nan 8.300 nan 0.000 0.486 141 G N -0.228 108.680 108.800 0.180 0.000 2.402 141 G HA2 -0.130 3.833 3.960 0.005 0.000 0.216 141 G HA3 -0.130 3.833 3.960 0.005 0.000 0.216 141 G C 1.895 176.835 174.900 0.065 0.000 1.162 141 G CA 0.974 46.121 45.100 0.079 0.000 0.777 141 G HN 0.247 nan 8.290 nan 0.000 0.539 142 V N 1.117 121.085 119.914 0.090 0.000 2.343 142 V HA -0.155 3.968 4.120 0.005 0.000 0.247 142 V C 2.760 178.846 176.094 -0.013 0.000 1.051 142 V CA 2.007 64.341 62.300 0.057 0.000 1.036 142 V CB -0.348 31.529 31.823 0.091 0.000 0.654 142 V HN 0.427 nan 8.190 nan 0.000 0.451 143 E N 0.172 120.385 120.200 0.022 0.000 2.110 143 E HA -0.258 4.095 4.350 0.005 0.000 0.193 143 E C 2.346 178.900 176.600 -0.078 0.000 0.988 143 E CA 1.157 57.521 56.400 -0.059 0.000 0.804 143 E CB -0.252 29.493 29.700 0.075 0.000 0.745 143 E HN 0.376 nan 8.360 nan 0.000 0.458 144 R N 1.351 121.842 120.500 -0.014 0.000 2.075 144 R HA -0.081 4.262 4.340 0.005 0.000 0.232 144 R C 2.226 178.504 176.300 -0.037 0.000 1.126 144 R CA 0.917 57.003 56.100 -0.022 0.000 0.963 144 R CB -0.476 29.824 30.300 -0.000 0.000 0.858 144 R HN 0.089 nan 8.270 nan 0.000 0.435 145 I N 0.735 121.285 120.570 -0.033 0.000 2.179 145 I HA -0.195 3.978 4.170 0.005 0.000 0.242 145 I C 2.224 178.304 176.117 -0.061 0.000 1.088 145 I CA 1.640 62.922 61.300 -0.031 0.000 1.357 145 I CB -1.530 36.464 38.000 -0.010 0.000 1.051 145 I HN 0.277 nan 8.210 nan 0.000 0.409 146 A N 0.887 123.629 122.820 -0.131 0.000 1.940 146 A HA -0.124 4.199 4.320 0.005 0.000 0.219 146 A C 2.543 180.053 177.584 -0.123 0.000 1.176 146 A CA 2.064 53.984 52.037 -0.194 0.000 0.631 146 A CB -0.699 17.973 19.000 -0.548 0.000 0.814 146 A HN 0.437 nan 8.150 nan 0.000 0.446 147 A N -0.655 122.102 122.820 -0.105 0.000 1.968 147 A HA 0.126 4.449 4.320 0.005 0.000 0.217 147 A C 2.072 179.641 177.584 -0.026 0.000 1.169 147 A CA 1.245 53.254 52.037 -0.047 0.000 0.638 147 A CB -0.426 18.553 19.000 -0.036 0.000 0.812 147 A HN 0.455 nan 8.150 nan 0.000 0.446 148 L N -1.103 120.104 121.223 -0.025 0.000 2.240 148 L HA -0.019 4.324 4.340 0.005 0.000 0.211 148 L C 2.883 179.749 176.870 -0.007 0.000 1.106 148 L CA 0.699 55.532 54.840 -0.012 0.000 0.793 148 L CB -0.311 41.742 42.059 -0.009 0.000 0.927 148 L HN 0.408 nan 8.230 nan 0.000 0.446 149 A N -0.047 122.767 122.820 -0.011 0.000 1.930 149 A HA 0.197 4.520 4.320 0.005 0.000 0.215 149 A C 1.354 178.939 177.584 0.002 0.000 1.176 149 A CA 1.195 53.231 52.037 -0.002 0.000 0.632 149 A CB -0.531 18.467 19.000 -0.003 0.000 0.819 149 A HN 0.359 nan 8.150 nan 0.000 0.445 150 G N 0.000 108.801 108.800 0.001 0.000 5.446 150 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 150 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 150 G CA 0.000 45.106 45.100 0.011 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925