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 1gtz_1_C DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QAQPEIYGSD 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 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.110 56.100 0.016 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 S N -0.217 115.489 115.700 0.011 0.000 2.690 3 S HA 0.364 4.834 4.470 0.000 0.000 0.291 3 S C 0.873 175.482 174.600 0.014 0.000 1.138 3 S CA -0.781 57.427 58.200 0.013 0.000 1.013 3 S CB 1.234 64.442 63.200 0.013 0.000 1.053 3 S HN 0.493 nan 8.310 nan 0.000 0.539 4 L N 1.338 122.573 121.223 0.020 0.000 2.131 4 L HA 0.038 4.378 4.340 0.000 0.000 0.210 4 L C 2.807 179.690 176.870 0.022 0.000 1.092 4 L CA 2.088 56.943 54.840 0.025 0.000 0.759 4 L CB -1.251 40.833 42.059 0.041 0.000 0.903 4 L HN 0.980 nan 8.230 nan 0.000 0.435 5 A N -0.789 122.044 122.820 0.020 0.000 1.969 5 A HA -0.176 4.144 4.320 0.000 0.000 0.218 5 A C 2.047 179.631 177.584 0.001 0.000 1.169 5 A CA 1.895 53.940 52.037 0.013 0.000 0.635 5 A CB -0.628 18.381 19.000 0.014 0.000 0.810 5 A HN 0.588 nan 8.150 nan 0.000 0.445 6 N N -1.201 117.498 118.700 -0.003 0.000 2.373 6 N HA 0.403 5.143 4.740 0.000 0.000 0.181 6 N C -0.048 175.444 175.510 -0.031 0.000 1.082 6 N CA 0.388 53.430 53.050 -0.014 0.000 0.885 6 N CB 0.371 38.853 38.487 -0.008 0.000 0.977 6 N HN 0.471 nan 8.380 nan 0.000 0.462 7 A N 0.808 123.606 122.820 -0.036 0.000 2.594 7 A HA 0.440 4.760 4.320 0.000 0.000 0.296 7 A C -2.819 174.720 177.584 -0.073 0.000 1.061 7 A CA -1.173 50.815 52.037 -0.082 0.000 0.689 7 A CB 1.163 20.115 19.000 -0.079 0.000 1.280 7 A HN -0.184 nan 8.150 nan 0.000 0.406 8 P HA 0.380 nan 4.420 nan 0.000 0.274 8 P C -0.486 176.847 177.300 0.055 0.000 1.237 8 P CA -0.028 63.043 63.100 -0.047 0.000 0.793 8 P CB 0.493 32.146 31.700 -0.077 0.000 0.977 9 I N 2.235 122.863 120.570 0.097 0.000 2.452 9 I HA 0.147 4.317 4.170 0.000 0.000 0.287 9 I C 1.299 177.519 176.117 0.172 0.000 1.079 9 I CA -0.346 61.027 61.300 0.122 0.000 1.387 9 I CB 0.236 38.287 38.000 0.085 0.000 1.404 9 I HN 0.289 nan 8.210 nan 0.000 0.522 10 M N 7.929 127.621 119.600 0.153 0.000 2.227 10 M HA 0.319 4.799 4.480 0.000 0.000 0.349 10 M C -0.921 175.360 176.300 -0.033 0.000 1.443 10 M CA 0.343 55.644 55.300 0.002 0.000 1.110 10 M CB 0.261 32.712 32.600 -0.249 0.000 1.773 10 M HN 0.457 nan 8.290 nan 0.000 0.463 11 I N 7.059 127.584 120.570 -0.075 0.000 2.390 11 I HA 0.315 4.485 4.170 0.000 0.000 0.283 11 I C -1.068 174.863 176.117 -0.310 0.000 1.016 11 I CA -0.288 60.924 61.300 -0.146 0.000 1.151 11 I CB 1.002 38.928 38.000 -0.124 0.000 1.293 11 I HN 0.650 nan 8.210 nan 0.000 0.458 12 L N 6.820 127.937 121.223 -0.177 0.000 2.322 12 L HA 0.554 4.894 4.340 0.000 0.000 0.281 12 L C -0.438 176.383 176.870 -0.081 0.000 1.014 12 L CA -0.634 54.145 54.840 -0.102 0.000 0.815 12 L CB 1.431 43.505 42.059 0.025 0.000 1.247 12 L HN 0.540 nan 8.230 nan 0.000 0.421 13 N N 1.813 120.481 118.700 -0.054 0.000 2.314 13 N HA 0.395 5.135 4.740 0.000 0.000 0.294 13 N C -0.092 175.441 175.510 0.039 0.000 1.029 13 N CA -0.282 52.761 53.050 -0.012 0.000 0.845 13 N CB 2.754 41.210 38.487 -0.052 0.000 1.321 13 N HN 0.756 nan 8.380 nan 0.000 0.481 14 G N 1.576 110.384 108.800 0.012 0.000 2.504 14 G HA2 0.334 4.294 3.960 0.000 0.000 0.257 14 G HA3 0.334 4.294 3.960 0.000 0.000 0.257 14 G C -2.493 172.353 174.900 -0.090 0.000 1.451 14 G CA -0.779 44.315 45.100 -0.010 0.000 1.059 14 G HN 0.282 nan 8.290 nan 0.000 0.550 15 P HA 0.082 nan 4.420 nan 0.000 0.271 15 P C -0.248 176.939 177.300 -0.189 0.000 1.218 15 P CA 0.051 62.999 63.100 -0.253 0.000 0.780 15 P CB 0.881 32.297 31.700 -0.473 0.000 0.901 16 N N -0.075 118.539 118.700 -0.143 0.000 2.955 16 N HA -0.171 4.569 4.740 0.000 0.000 0.230 16 N C 1.001 176.442 175.510 -0.116 0.000 0.891 16 N CA 0.889 53.866 53.050 -0.120 0.000 1.002 16 N CB -1.661 36.746 38.487 -0.133 0.000 1.063 16 N HN 0.419 nan 8.380 nan 0.000 0.601 17 L N 1.830 122.992 121.223 -0.102 0.000 2.395 17 L HA -0.037 4.303 4.340 0.000 0.000 0.218 17 L C 2.179 179.034 176.870 -0.026 0.000 1.130 17 L CA 0.978 55.772 54.840 -0.076 0.000 0.826 17 L CB -0.362 41.678 42.059 -0.032 0.000 0.941 17 L HN 0.332 nan 8.230 nan 0.000 0.451 18 N N 1.185 119.876 118.700 -0.015 0.000 2.258 18 N HA -0.234 4.506 4.740 0.000 0.000 0.187 18 N C 1.450 176.956 175.510 -0.006 0.000 1.012 18 N CA 1.462 54.516 53.050 0.006 0.000 0.870 18 N CB -0.464 38.028 38.487 0.009 0.000 0.977 18 N HN 0.411 nan 8.380 nan 0.000 0.434 19 L N 0.322 121.529 121.223 -0.026 0.000 2.612 19 L HA 0.215 4.555 4.340 0.000 0.000 0.230 19 L C 0.464 177.321 176.870 -0.021 0.000 1.140 19 L CA -0.616 54.211 54.840 -0.022 0.000 0.896 19 L CB -0.289 41.755 42.059 -0.025 0.000 1.065 19 L HN 0.071 nan 8.230 nan 0.000 0.447 20 L N 1.318 122.524 121.223 -0.028 0.000 2.601 20 L HA 0.156 4.497 4.340 0.000 0.000 0.277 20 L C 1.204 178.080 176.870 0.011 0.000 1.219 20 L CA 1.497 56.328 54.840 -0.014 0.000 0.915 20 L CB 0.220 42.276 42.059 -0.005 0.000 1.160 20 L HN 0.349 nan 8.230 nan 0.000 0.494 21 G N 2.649 111.470 108.800 0.035 0.000 2.258 21 G HA2 -0.309 3.651 3.960 0.000 0.000 0.233 21 G HA3 -0.309 3.651 3.960 0.000 0.000 0.233 21 G C 0.860 175.780 174.900 0.032 0.000 1.006 21 G CA 0.529 45.650 45.100 0.035 0.000 0.620 21 G HN 0.618 nan 8.290 nan 0.000 0.511 22 Q N 0.033 119.848 119.800 0.026 0.000 2.226 22 Q HA 0.600 4.940 4.340 0.000 0.000 0.199 22 Q C 1.374 177.395 176.000 0.034 0.000 0.945 22 Q CA 0.949 56.766 55.803 0.023 0.000 0.861 22 Q CB 0.482 29.228 28.738 0.013 0.000 0.953 22 Q HN 0.854 nan 8.270 nan 0.000 0.490 23 A N 0.672 123.518 122.820 0.043 0.000 2.340 23 A HA 0.322 4.642 4.320 0.000 0.000 0.331 23 A C -0.577 177.078 177.584 0.118 0.000 1.140 23 A CA -0.480 51.594 52.037 0.061 0.000 0.801 23 A CB 0.832 19.858 19.000 0.044 0.000 1.234 23 A HN 0.288 nan 8.150 nan 0.000 0.469 24 Q N -0.034 119.838 119.800 0.121 0.000 2.423 24 Q HA -0.164 4.176 4.340 0.000 0.000 0.332 24 Q C -1.534 174.555 176.000 0.149 0.000 1.355 24 Q CA 0.599 56.490 55.803 0.146 0.000 0.947 24 Q CB -1.224 27.655 28.738 0.235 0.000 1.189 24 Q HN 0.719 nan 8.270 nan 0.000 0.418 25 P HA -0.225 nan 4.420 nan 0.000 0.221 25 P C 1.182 178.508 177.300 0.042 0.000 1.145 25 P CA 1.533 64.682 63.100 0.081 0.000 0.795 25 P CB 0.052 31.783 31.700 0.053 0.000 0.775 26 E N 0.385 120.595 120.200 0.016 0.000 2.274 26 E HA -0.090 4.260 4.350 0.000 0.000 0.194 26 E C 1.895 178.453 176.600 -0.069 0.000 0.996 26 E CA 0.836 57.226 56.400 -0.017 0.000 0.840 26 E CB -0.832 28.859 29.700 -0.016 0.000 0.772 26 E HN 0.327 nan 8.360 nan 0.000 0.491 27 I N -1.029 119.464 120.570 -0.128 0.000 2.729 27 I HA -0.055 4.115 4.170 0.000 0.000 0.256 27 I C 1.294 177.169 176.117 -0.402 0.000 1.115 27 I CA 0.498 61.589 61.300 -0.348 0.000 1.446 27 I CB 0.097 37.724 38.000 -0.622 0.000 1.176 27 I HN -0.066 nan 8.210 nan 0.000 0.446 28 Y N 0.990 121.309 120.300 0.031 0.000 2.481 28 Y HA 0.479 5.029 4.550 -0.000 0.000 0.247 28 Y C 1.100 177.023 175.900 0.039 0.000 1.151 28 Y CA 0.122 58.247 58.100 0.042 0.000 1.238 28 Y CB 0.479 38.968 38.460 0.049 0.000 1.179 28 Y HN 0.182 nan 8.280 nan 0.000 0.524 29 G N 0.060 108.937 108.800 0.128 0.000 2.710 29 G HA2 -0.189 3.771 3.960 0.000 0.000 0.668 29 G HA3 -0.189 3.771 3.960 0.000 0.000 0.668 29 G C 0.278 175.226 174.900 0.080 0.000 1.320 29 G CA -0.167 44.987 45.100 0.089 0.000 0.860 29 G HN 0.063 nan 8.290 nan 0.000 0.538 30 S N 0.157 115.887 115.700 0.050 0.000 2.603 30 S HA 0.262 4.732 4.470 0.000 0.000 0.232 30 S C 0.115 174.728 174.600 0.021 0.000 1.016 30 S CA 0.028 58.249 58.200 0.035 0.000 0.976 30 S CB 0.333 63.547 63.200 0.023 0.000 0.921 30 S HN 0.605 nan 8.310 nan 0.000 0.516 31 D N 3.411 123.824 120.400 0.021 0.000 2.302 31 D HA 0.268 4.908 4.640 0.000 0.000 0.248 31 D C 0.612 176.910 176.300 -0.004 0.000 1.094 31 D CA 0.286 54.286 54.000 -0.000 0.000 0.897 31 D CB 1.452 42.248 40.800 -0.007 0.000 1.200 31 D HN 0.281 nan 8.370 nan 0.000 0.429 32 T N -0.985 113.553 114.554 -0.027 0.000 2.881 32 T HA 0.162 4.512 4.350 0.000 0.000 0.278 32 T C 1.312 175.976 174.700 -0.059 0.000 0.982 32 T CA -0.781 61.300 62.100 -0.032 0.000 0.989 32 T CB 0.981 69.828 68.868 -0.035 0.000 1.058 32 T HN 0.086 nan 8.240 nan 0.000 0.529 33 L N 1.424 122.623 121.223 -0.040 0.000 2.079 33 L HA 0.071 4.411 4.340 0.000 0.000 0.210 33 L C 2.857 179.623 176.870 -0.174 0.000 1.081 33 L CA 2.302 57.122 54.840 -0.034 0.000 0.752 33 L CB -1.507 40.591 42.059 0.064 0.000 0.896 33 L HN 0.967 nan 8.230 nan 0.000 0.433 34 A N -0.887 121.833 122.820 -0.166 0.000 1.908 34 A HA -0.256 4.064 4.320 0.000 0.000 0.218 34 A C 2.016 179.452 177.584 -0.246 0.000 1.181 34 A CA 2.036 53.940 52.037 -0.221 0.000 0.627 34 A CB -0.774 18.150 19.000 -0.127 0.000 0.818 34 A HN 0.497 nan 8.150 nan 0.000 0.445 35 D N -0.298 119.997 120.400 -0.176 0.000 2.097 35 D HA -0.108 4.532 4.640 0.000 0.000 0.195 35 D C 2.109 178.289 176.300 -0.200 0.000 0.989 35 D CA 1.557 55.467 54.000 -0.150 0.000 0.827 35 D CB -0.512 40.231 40.800 -0.094 0.000 0.966 35 D HN 0.237 nan 8.370 nan 0.000 0.456 36 V N 1.048 120.813 119.914 -0.249 0.000 2.343 36 V HA -0.218 3.902 4.120 0.000 0.000 0.247 36 V C 2.475 178.319 176.094 -0.417 0.000 1.051 36 V CA 1.755 63.871 62.300 -0.306 0.000 1.036 36 V CB -0.500 31.091 31.823 -0.386 0.000 0.654 36 V HN 0.218 nan 8.190 nan 0.000 0.451 37 E N 0.421 120.134 120.200 -0.812 0.000 2.097 37 E HA -0.268 4.082 4.350 0.000 0.000 0.196 37 E C 2.188 178.520 176.600 -0.446 0.000 1.000 37 E CA 1.582 57.315 56.400 -1.111 0.000 0.804 37 E CB -0.243 28.619 29.700 -1.395 0.000 0.740 37 E HN 0.576 nan 8.360 nan 0.000 0.454 38 A N 0.758 123.386 122.820 -0.321 0.000 1.969 38 A HA -0.103 4.217 4.320 0.000 0.000 0.218 38 A C 2.174 179.689 177.584 -0.116 0.000 1.169 38 A CA 0.854 52.785 52.037 -0.177 0.000 0.635 38 A CB -0.516 18.401 19.000 -0.139 0.000 0.810 38 A HN 0.306 nan 8.150 nan 0.000 0.445 39 L N -0.894 120.263 121.223 -0.110 0.000 2.042 39 L HA -0.274 4.066 4.340 0.000 0.000 0.210 39 L C 2.729 179.593 176.870 -0.012 0.000 1.076 39 L CA 1.429 56.237 54.840 -0.053 0.000 0.749 39 L CB -0.708 41.320 42.059 -0.052 0.000 0.893 39 L HN 0.491 nan 8.230 nan 0.000 0.432 40 C N -1.199 118.100 119.300 -0.002 0.000 2.453 40 C HA -0.116 4.344 4.460 0.000 0.000 0.277 40 C C 2.830 177.853 174.990 0.054 0.000 1.262 40 C CA 0.377 59.436 59.018 0.069 0.000 1.718 40 C CB -0.417 27.412 27.740 0.149 0.000 2.031 40 C HN 0.332 nan 8.230 nan 0.000 0.480 41 V N 1.272 121.189 119.914 0.005 0.000 2.332 41 V HA -0.266 3.854 4.120 0.000 0.000 0.248 41 V C 2.527 178.629 176.094 0.014 0.000 1.055 41 V CA 2.319 64.620 62.300 0.002 0.000 1.038 41 V CB -0.658 31.141 31.823 -0.040 0.000 0.651 41 V HN 0.602 nan 8.190 nan 0.000 0.450 42 K N 0.054 120.457 120.400 0.005 0.000 2.025 42 K HA -0.133 4.187 4.320 0.000 0.000 0.207 42 K C 2.196 178.822 176.600 0.043 0.000 1.049 42 K CA 1.487 57.782 56.287 0.014 0.000 0.933 42 K CB -0.329 32.171 32.500 -0.000 0.000 0.714 42 K HN 0.400 nan 8.250 nan 0.000 0.438 43 A N 1.128 123.990 122.820 0.070 0.000 1.902 43 A HA -0.086 4.234 4.320 0.000 0.000 0.217 43 A C 2.340 180.032 177.584 0.179 0.000 1.181 43 A CA 1.862 53.975 52.037 0.126 0.000 0.623 43 A CB -0.834 18.246 19.000 0.133 0.000 0.818 43 A HN 0.498 nan 8.150 nan 0.000 0.443 44 A N -0.268 122.635 122.820 0.139 0.000 1.930 44 A HA 0.199 4.519 4.320 0.000 0.000 0.217 44 A C 2.452 180.111 177.584 0.126 0.000 1.175 44 A CA 1.918 54.041 52.037 0.143 0.000 0.627 44 A CB -0.870 18.187 19.000 0.095 0.000 0.815 44 A HN 1.021 nan 8.150 nan 0.000 0.443 45 A N -0.102 122.763 122.820 0.075 0.000 1.930 45 A HA 0.209 4.529 4.320 0.000 0.000 0.217 45 A C 2.442 180.035 177.584 0.014 0.000 1.175 45 A CA 1.775 53.834 52.037 0.038 0.000 0.627 45 A CB -0.914 18.096 19.000 0.017 0.000 0.815 45 A HN 1.057 nan 8.150 nan 0.000 0.443 46 A N -1.257 121.560 122.820 -0.005 0.000 2.024 46 A HA -0.189 4.131 4.320 0.000 0.000 0.220 46 A C 1.823 179.248 177.584 -0.265 0.000 1.164 46 A CA 1.475 53.437 52.037 -0.125 0.000 0.643 46 A CB -0.779 18.133 19.000 -0.146 0.000 0.806 46 A HN 0.698 nan 8.150 nan 0.000 0.451 47 H N -1.681 117.402 119.070 0.022 0.000 2.551 47 H HA 0.257 4.813 4.556 0.000 0.000 0.271 47 H C 1.515 176.852 175.328 0.016 0.000 0.984 47 H CA 0.590 56.651 56.048 0.021 0.000 1.164 47 H CB 0.253 30.032 29.762 0.028 0.000 1.437 47 H HN 0.635 nan 8.280 nan 0.000 0.550 48 G N 0.835 109.682 108.800 0.078 0.000 2.132 48 G HA2 -0.210 3.750 3.960 0.000 0.000 0.228 48 G HA3 -0.210 3.750 3.960 0.000 0.000 0.228 48 G C 0.579 175.514 174.900 0.057 0.000 1.000 48 G CA 0.195 45.325 45.100 0.051 0.000 0.693 48 G HN 0.718 nan 8.290 nan 0.000 0.515 49 G N -1.376 107.472 108.800 0.080 0.000 3.016 49 G HA2 0.999 4.959 3.960 0.000 0.000 0.270 49 G HA3 0.999 4.959 3.960 0.000 0.000 0.270 49 G C -0.046 174.882 174.900 0.048 0.000 1.352 49 G CA 0.618 45.754 45.100 0.060 0.000 1.060 49 G HN 1.378 nan 8.290 nan 0.000 0.538 50 T N -3.238 111.339 114.554 0.038 0.000 2.865 50 T HA 0.723 5.073 4.350 0.000 0.000 0.294 50 T C -0.576 174.154 174.700 0.050 0.000 1.119 50 T CA -0.320 61.800 62.100 0.034 0.000 1.007 50 T CB 1.322 70.197 68.868 0.011 0.000 1.225 50 T HN 1.616 nan 8.240 nan 0.000 0.515 51 V N -1.399 118.551 119.914 0.059 0.000 2.914 51 V HA 0.836 4.956 4.120 0.000 0.000 0.314 51 V C -1.697 174.455 176.094 0.096 0.000 1.084 51 V CA -0.797 61.560 62.300 0.095 0.000 0.963 51 V CB 2.020 33.924 31.823 0.135 0.000 1.025 51 V HN 1.049 nan 8.190 nan 0.000 0.432 52 D N 2.932 123.405 120.400 0.122 0.000 2.420 52 D HA 0.349 4.989 4.640 0.000 0.000 0.255 52 D C -1.480 174.861 176.300 0.069 0.000 1.185 52 D CA -0.208 53.849 54.000 0.095 0.000 0.904 52 D CB 1.075 41.973 40.800 0.163 0.000 1.102 52 D HN 0.587 nan 8.370 nan 0.000 0.534 53 F N 3.651 123.559 119.950 -0.071 0.000 2.415 53 F HA 0.550 5.077 4.527 0.000 0.000 0.348 53 F C -0.127 175.600 175.800 -0.122 0.000 1.119 53 F CA -0.354 57.600 58.000 -0.076 0.000 1.069 53 F CB 0.662 39.626 39.000 -0.060 0.000 1.124 53 F HN 0.157 nan 8.300 nan 0.000 0.472 54 R N 4.308 124.647 120.500 -0.268 0.000 2.643 54 R HA 0.311 4.651 4.340 0.000 0.000 0.269 54 R C -1.638 174.630 176.300 -0.053 0.000 1.037 54 R CA -1.094 54.885 56.100 -0.201 0.000 0.894 54 R CB 2.321 32.241 30.300 -0.633 0.000 1.238 54 R HN 0.532 nan 8.270 nan 0.000 0.459 55 Q N 1.499 121.398 119.800 0.165 0.000 2.413 55 Q HA 0.629 4.969 4.340 0.000 0.000 0.276 55 Q C -1.616 174.596 176.000 0.352 0.000 1.099 55 Q CA -0.353 55.579 55.803 0.216 0.000 0.814 55 Q CB 2.719 31.532 28.738 0.125 0.000 1.379 55 Q HN 0.617 nan 8.270 nan 0.000 0.436 56 S N 1.954 117.772 115.700 0.197 0.000 2.547 56 S HA 0.424 4.894 4.470 0.000 0.000 0.270 56 S C -0.716 173.864 174.600 -0.032 0.000 1.150 56 S CA -0.517 57.723 58.200 0.066 0.000 0.850 56 S CB 0.945 64.070 63.200 -0.124 0.000 1.118 56 S HN 0.693 nan 8.310 nan 0.000 0.461 57 N N 1.670 120.271 118.700 -0.165 0.000 2.336 57 N HA 0.127 4.867 4.740 0.000 0.000 0.189 57 N C -0.669 174.685 175.510 -0.261 0.000 1.113 57 N CA 0.313 53.203 53.050 -0.266 0.000 0.858 57 N CB -0.024 38.234 38.487 -0.382 0.000 0.970 57 N HN 0.579 nan 8.380 nan 0.000 0.471 58 H N 0.341 119.439 119.070 0.048 0.000 2.551 58 H HA 0.123 4.679 4.556 -0.000 0.000 0.321 58 H C 0.860 176.129 175.328 -0.099 0.000 1.028 58 H CA -0.272 55.769 56.048 -0.012 0.000 1.215 58 H CB 2.144 31.834 29.762 -0.120 0.000 1.414 58 H HN 0.180 nan 8.280 nan 0.000 0.480 59 E N 3.315 123.426 120.200 -0.148 0.000 2.070 59 E HA -0.157 4.193 4.350 0.000 0.000 0.197 59 E C 1.987 178.405 176.600 -0.303 0.000 1.004 59 E CA 1.469 57.567 56.400 -0.504 0.000 0.805 59 E CB -0.106 29.127 29.700 -0.777 0.000 0.744 59 E HN 0.888 nan 8.360 nan 0.000 0.451 60 G N 0.397 109.059 108.800 -0.230 0.000 2.422 60 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 60 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 60 G C 1.413 176.130 174.900 -0.305 0.000 1.140 60 G CA 0.788 45.749 45.100 -0.231 0.000 0.775 60 G HN 0.382 nan 8.290 nan 0.000 0.545 61 E N -0.072 119.918 120.200 -0.350 0.000 2.072 61 E HA -0.028 4.322 4.350 0.000 0.000 0.191 61 E C 2.484 178.584 176.600 -0.833 0.000 0.985 61 E CA 0.366 56.380 56.400 -0.643 0.000 0.801 61 E CB -0.163 29.118 29.700 -0.699 0.000 0.750 61 E HN 0.441 nan 8.360 nan 0.000 0.452 62 L N 0.204 121.110 121.223 -0.529 0.000 2.042 62 L HA -0.209 4.131 4.340 0.000 0.000 0.210 62 L C 2.510 179.247 176.870 -0.222 0.000 1.076 62 L CA 0.820 55.490 54.840 -0.283 0.000 0.749 62 L CB -0.454 41.541 42.059 -0.107 0.000 0.893 62 L HN 0.102 nan 8.230 nan 0.000 0.432 63 V N -0.151 119.588 119.914 -0.292 0.000 2.255 63 V HA -0.342 3.778 4.120 0.000 0.000 0.247 63 V C 2.177 177.940 176.094 -0.551 0.000 1.051 63 V CA 2.131 64.206 62.300 -0.375 0.000 1.018 63 V CB -0.559 31.055 31.823 -0.349 0.000 0.641 63 V HN 0.449 nan 8.190 nan 0.000 0.445 64 D N -1.171 118.973 120.400 -0.425 0.000 2.149 64 D HA -0.183 4.457 4.640 0.000 0.000 0.198 64 D C 1.918 178.221 176.300 0.005 0.000 0.990 64 D CA 1.206 55.050 54.000 -0.259 0.000 0.839 64 D CB -0.243 40.444 40.800 -0.188 0.000 0.948 64 D HN 0.553 nan 8.370 nan 0.000 0.460 65 W N 0.791 122.007 121.300 -0.140 0.000 2.467 65 W HA 0.147 4.807 4.660 0.000 0.000 0.275 65 W C 2.241 178.684 176.519 -0.127 0.000 1.239 65 W CA -0.264 57.015 57.345 -0.110 0.000 1.266 65 W CB -0.951 28.450 29.460 -0.098 0.000 1.112 65 W HN 0.025 nan 8.180 nan 0.000 0.576 66 I N -0.687 119.927 120.570 0.074 0.000 2.252 66 I HA -0.317 3.853 4.170 0.000 0.000 0.245 66 I C 2.262 178.446 176.117 0.112 0.000 1.102 66 I CA 1.514 62.836 61.300 0.036 0.000 1.385 66 I CB -0.627 37.368 38.000 -0.009 0.000 1.064 66 I HN 0.030 nan 8.210 nan 0.000 0.414 67 H N -0.243 118.852 119.070 0.042 0.000 2.387 67 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 67 H C 2.175 177.532 175.328 0.048 0.000 1.090 67 H CA 1.232 57.301 56.048 0.036 0.000 1.332 67 H CB 0.059 29.839 29.762 0.031 0.000 1.386 67 H HN 0.395 nan 8.280 nan 0.000 0.516 68 E N 1.029 121.344 120.200 0.192 0.000 2.106 68 E HA -0.157 4.194 4.350 0.000 0.000 0.192 68 E C 2.403 179.060 176.600 0.095 0.000 0.984 68 E CA 0.721 57.202 56.400 0.134 0.000 0.806 68 E CB -0.013 29.764 29.700 0.128 0.000 0.750 68 E HN 0.460 nan 8.360 nan 0.000 0.458 69 A N 1.710 124.523 122.820 -0.012 0.000 1.933 69 A HA -0.197 4.123 4.320 0.000 0.000 0.218 69 A C 2.183 179.822 177.584 0.091 0.000 1.175 69 A CA 1.484 53.481 52.037 -0.066 0.000 0.628 69 A CB -0.618 18.280 19.000 -0.170 0.000 0.814 69 A HN 0.269 nan 8.150 nan 0.000 0.444 70 R N -0.364 120.186 120.500 0.085 0.000 2.133 70 R HA -0.151 4.189 4.340 0.000 0.000 0.247 70 R C 1.489 177.836 176.300 0.077 0.000 1.151 70 R CA 2.002 58.150 56.100 0.079 0.000 0.971 70 R CB -0.305 30.045 30.300 0.084 0.000 0.866 70 R HN 0.546 nan 8.270 nan 0.000 0.447 71 L N -0.977 120.303 121.223 0.094 0.000 2.470 71 L HA 0.137 4.477 4.340 0.000 0.000 0.219 71 L C 1.232 178.160 176.870 0.096 0.000 1.071 71 L CA 0.281 55.169 54.840 0.081 0.000 0.850 71 L CB 0.087 42.191 42.059 0.074 0.000 1.040 71 L HN 0.165 nan 8.230 nan 0.000 0.475 72 N N -2.010 116.790 118.700 0.167 0.000 2.166 72 N HA 0.120 4.860 4.740 0.000 0.000 0.213 72 N C -0.276 175.256 175.510 0.037 0.000 1.222 72 N CA 0.075 53.201 53.050 0.128 0.000 0.900 72 N CB 1.031 39.617 38.487 0.166 0.000 1.055 72 N HN 0.266 nan 8.380 nan 0.000 0.515 73 H N -0.764 118.314 119.070 0.013 0.000 2.771 73 H HA 0.276 4.832 4.556 0.000 0.000 0.367 73 H C 0.957 176.292 175.328 0.012 0.000 1.172 73 H CA -1.034 55.019 56.048 0.009 0.000 1.186 73 H CB 1.275 31.040 29.762 0.005 0.000 1.790 73 H HN 0.057 nan 8.280 nan 0.000 0.556 74 C N -0.810 118.564 119.300 0.123 0.000 2.791 74 C HA 0.752 5.212 4.460 0.000 0.000 0.270 74 C C 0.924 175.953 174.990 0.064 0.000 1.257 74 C CA 0.340 59.399 59.018 0.068 0.000 1.699 74 C CB -1.134 26.630 27.740 0.038 0.000 1.904 74 C HN 0.944 nan 8.230 nan 0.000 0.603 75 G N 0.022 108.872 108.800 0.084 0.000 2.325 75 G HA2 0.485 4.445 3.960 0.000 0.000 0.297 75 G HA3 0.485 4.445 3.960 0.000 0.000 0.297 75 G C -1.850 173.076 174.900 0.043 0.000 1.448 75 G CA -0.726 44.404 45.100 0.051 0.000 0.838 75 G HN 0.258 nan 8.290 nan 0.000 0.579 76 I N 0.389 120.970 120.570 0.018 0.000 2.436 76 I HA 0.463 4.633 4.170 0.000 0.000 0.289 76 I C -0.302 175.811 176.117 -0.007 0.000 1.010 76 I CA -1.187 60.112 61.300 -0.001 0.000 1.098 76 I CB 2.259 40.251 38.000 -0.013 0.000 1.266 76 I HN 0.232 nan 8.210 nan 0.000 0.434 77 V N 7.246 127.155 119.914 -0.008 0.000 2.350 77 V HA 0.470 4.590 4.120 0.000 0.000 0.276 77 V C -0.178 175.886 176.094 -0.050 0.000 1.028 77 V CA -0.475 61.813 62.300 -0.020 0.000 0.860 77 V CB 1.707 33.546 31.823 0.026 0.000 0.990 77 V HN 0.538 nan 8.190 nan 0.000 0.453 78 I N 4.333 124.848 120.570 -0.091 0.000 2.582 78 I HA 0.559 4.729 4.170 0.000 0.000 0.292 78 I C -0.871 175.139 176.117 -0.179 0.000 1.066 78 I CA -0.546 60.697 61.300 -0.096 0.000 1.053 78 I CB 2.192 40.157 38.000 -0.058 0.000 1.241 78 I HN 0.591 nan 8.210 nan 0.000 0.421 79 N N 8.590 127.201 118.700 -0.148 0.000 2.706 79 N HA 0.437 5.177 4.740 0.000 0.000 0.240 79 N C -2.288 173.174 175.510 -0.081 0.000 1.039 79 N CA -2.435 50.508 53.050 -0.179 0.000 0.888 79 N CB 1.467 39.878 38.487 -0.126 0.000 1.128 79 N HN 0.308 nan 8.380 nan 0.000 0.512 80 P HA 0.063 nan 4.420 nan 0.000 0.233 80 P C 0.592 177.883 177.300 -0.014 0.000 1.167 80 P CA 0.729 63.830 63.100 0.002 0.000 0.770 80 P CB 0.218 31.933 31.700 0.024 0.000 0.837 81 A N 0.620 123.431 122.820 -0.016 0.000 5.483 81 A HA -0.307 4.013 4.320 0.000 0.000 0.309 81 A C 2.006 179.550 177.584 -0.067 0.000 1.898 81 A CA 1.991 54.015 52.037 -0.023 0.000 0.716 81 A CB -2.179 16.758 19.000 -0.104 0.000 1.309 81 A HN 0.304 nan 8.150 nan 0.000 0.380 82 A N -2.398 120.348 122.820 -0.123 0.000 2.067 82 A HA 0.153 4.473 4.320 0.000 0.000 0.219 82 A C 1.778 179.359 177.584 -0.005 0.000 1.158 82 A CA 2.033 54.062 52.037 -0.013 0.000 0.661 82 A CB -0.733 18.201 19.000 -0.109 0.000 0.801 82 A HN 0.912 nan 8.150 nan 0.000 0.452 83 Y N 0.044 120.341 120.300 -0.005 0.000 2.421 83 Y HA -0.156 4.394 4.550 -0.000 0.000 0.292 83 Y C 2.822 178.714 175.900 -0.015 0.000 1.136 83 Y CA 0.443 58.544 58.100 0.001 0.000 1.255 83 Y CB -0.117 38.333 38.460 -0.016 0.000 0.991 83 Y HN 0.299 nan 8.280 nan 0.000 0.552 84 S N -0.577 115.111 115.700 -0.021 0.000 2.374 84 S HA -0.220 4.250 4.470 0.000 0.000 0.227 84 S C 1.462 176.013 174.600 -0.082 0.000 1.037 84 S CA 1.497 59.619 58.200 -0.130 0.000 1.024 84 S CB -0.375 62.595 63.200 -0.384 0.000 0.861 84 S HN 0.585 nan 8.310 nan 0.000 0.456 85 H N 0.272 119.478 119.070 0.226 0.000 2.482 85 H HA 0.086 4.642 4.556 0.000 0.000 0.286 85 H C 2.465 178.030 175.328 0.394 0.000 1.017 85 H CA 1.709 57.905 56.048 0.248 0.000 1.322 85 H CB -0.506 29.394 29.762 0.230 0.000 1.426 85 H HN 0.631 nan 8.280 nan 0.000 0.546 86 T N -2.936 111.898 114.554 0.466 0.000 2.999 86 T HA 0.092 4.442 4.350 0.000 0.000 0.247 86 T C 1.178 176.006 174.700 0.212 0.000 1.012 86 T CA -0.058 62.273 62.100 0.385 0.000 1.048 86 T CB -0.107 68.933 68.868 0.287 0.000 1.020 86 T HN 0.042 nan 8.240 nan 0.000 0.478 87 S N 1.573 117.349 115.700 0.127 0.000 2.473 87 S HA 0.415 4.885 4.470 0.000 0.000 0.312 87 S C 1.155 175.611 174.600 -0.239 0.000 1.087 87 S CA -0.619 57.528 58.200 -0.090 0.000 1.077 87 S CB 0.290 63.431 63.200 -0.098 0.000 1.065 87 S HN 0.289 nan 8.310 nan 0.000 0.510 88 V N 5.455 125.097 119.914 -0.454 0.000 2.515 88 V HA -0.126 3.994 4.120 0.000 0.000 0.250 88 V C 2.654 178.623 176.094 -0.209 0.000 1.058 88 V CA 2.003 64.033 62.300 -0.449 0.000 1.064 88 V CB -1.181 30.377 31.823 -0.442 0.000 0.675 88 V HN 0.887 nan 8.190 nan 0.000 0.461 89 A N 0.231 122.941 122.820 -0.184 0.000 1.902 89 A HA -0.174 4.146 4.320 0.000 0.000 0.217 89 A C 2.193 179.711 177.584 -0.110 0.000 1.181 89 A CA 1.917 53.873 52.037 -0.137 0.000 0.623 89 A CB -0.486 18.417 19.000 -0.162 0.000 0.818 89 A HN 0.502 nan 8.150 nan 0.000 0.443 90 I N -0.836 119.664 120.570 -0.118 0.000 2.202 90 I HA -0.204 3.966 4.170 0.000 0.000 0.242 90 I C 2.423 178.523 176.117 -0.029 0.000 1.091 90 I CA 1.151 62.406 61.300 -0.075 0.000 1.368 90 I CB -0.310 37.655 38.000 -0.058 0.000 1.058 90 I HN 0.418 nan 8.210 nan 0.000 0.410 91 L N 0.981 122.195 121.223 -0.015 0.000 2.013 91 L HA -0.279 4.061 4.340 0.000 0.000 0.212 91 L C 1.944 178.823 176.870 0.016 0.000 1.073 91 L CA 2.080 56.933 54.840 0.022 0.000 0.753 91 L CB -0.900 41.188 42.059 0.047 0.000 0.890 91 L HN 0.193 nan 8.230 nan 0.000 0.432 92 D N -0.153 120.243 120.400 -0.007 0.000 2.117 92 D HA -0.137 4.503 4.640 0.000 0.000 0.197 92 D C 2.214 178.540 176.300 0.043 0.000 0.987 92 D CA 1.531 55.537 54.000 0.011 0.000 0.829 92 D CB -0.218 40.578 40.800 -0.006 0.000 0.961 92 D HN 0.525 nan 8.370 nan 0.000 0.460 93 A N 0.936 123.786 122.820 0.049 0.000 1.865 93 A HA -0.181 4.139 4.320 0.000 0.000 0.217 93 A C 2.426 180.065 177.584 0.092 0.000 1.191 93 A CA 1.252 53.354 52.037 0.109 0.000 0.623 93 A CB -0.971 18.028 19.000 -0.002 0.000 0.826 93 A HN 0.244 nan 8.150 nan 0.000 0.444 94 L N -0.456 120.797 121.223 0.049 0.000 2.079 94 L HA -0.246 4.094 4.340 0.000 0.000 0.210 94 L C 2.202 179.098 176.870 0.043 0.000 1.081 94 L CA 1.765 56.631 54.840 0.043 0.000 0.752 94 L CB -0.753 41.324 42.059 0.029 0.000 0.896 94 L HN 0.493 nan 8.230 nan 0.000 0.433 95 N N -0.855 117.870 118.700 0.041 0.000 2.381 95 N HA -0.154 4.586 4.740 0.000 0.000 0.182 95 N C 1.667 177.196 175.510 0.030 0.000 1.025 95 N CA 1.408 54.479 53.050 0.034 0.000 0.888 95 N CB -0.036 38.470 38.487 0.031 0.000 0.965 95 N HN 0.478 nan 8.380 nan 0.000 0.438 96 T N -2.381 112.196 114.554 0.037 0.000 3.085 96 T HA 0.036 4.386 4.350 0.000 0.000 0.263 96 T C 0.912 175.624 174.700 0.020 0.000 1.127 96 T CA 0.195 62.306 62.100 0.018 0.000 1.103 96 T CB -0.458 68.411 68.868 0.001 0.000 0.921 96 T HN 0.099 nan 8.240 nan 0.000 0.510 97 C N 3.580 122.902 119.300 0.035 0.000 2.484 97 C HA 0.350 4.810 4.460 0.000 0.000 0.494 97 C C 0.519 175.525 174.990 0.026 0.000 1.052 97 C CA -1.578 57.461 59.018 0.035 0.000 1.307 97 C CB -2.167 25.599 27.740 0.044 0.000 1.464 97 C HN 0.472 nan 8.230 nan 0.000 0.564 98 D N 1.254 121.666 120.400 0.020 0.000 2.479 98 D HA 0.283 4.923 4.640 0.000 0.000 0.257 98 D C 1.434 177.745 176.300 0.017 0.000 1.230 98 D CA 1.996 56.006 54.000 0.016 0.000 0.912 98 D CB 0.113 40.920 40.800 0.011 0.000 1.130 98 D HN 0.851 nan 8.370 nan 0.000 0.515 99 G N 3.100 111.910 108.800 0.017 0.000 2.184 99 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 99 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 99 G C 0.351 175.262 174.900 0.018 0.000 0.975 99 G CA 0.391 45.501 45.100 0.016 0.000 0.642 99 G HN 0.603 nan 8.290 nan 0.000 0.536 100 L N 2.609 123.845 121.223 0.022 0.000 2.360 100 L HA 0.592 4.932 4.340 0.000 0.000 0.276 100 L C -1.676 175.207 176.870 0.021 0.000 1.121 100 L CA -1.959 52.896 54.840 0.026 0.000 0.845 100 L CB 0.364 42.443 42.059 0.033 0.000 1.143 100 L HN -0.060 nan 8.230 nan 0.000 0.452 101 P HA 0.134 nan 4.420 nan 0.000 0.267 101 P C -1.316 175.991 177.300 0.012 0.000 1.205 101 P CA 0.030 63.138 63.100 0.013 0.000 0.765 101 P CB 0.758 32.464 31.700 0.009 0.000 0.828 102 V N 4.323 124.241 119.914 0.007 0.000 2.638 102 V HA 0.370 4.490 4.120 0.000 0.000 0.306 102 V C -0.207 175.882 176.094 -0.008 0.000 1.052 102 V CA -0.682 61.618 62.300 0.000 0.000 0.885 102 V CB 2.514 34.339 31.823 0.002 0.000 0.999 102 V HN 0.191 nan 8.190 nan 0.000 0.424 103 V N 3.463 123.365 119.914 -0.019 0.000 2.443 103 V HA 0.426 4.546 4.120 0.000 0.000 0.293 103 V C -0.084 175.967 176.094 -0.072 0.000 1.021 103 V CA -0.576 61.706 62.300 -0.032 0.000 0.848 103 V CB 1.687 33.500 31.823 -0.018 0.000 0.998 103 V HN 0.967 nan 8.190 nan 0.000 0.424 104 E N 3.470 123.616 120.200 -0.090 0.000 2.301 104 E HA 0.618 4.968 4.350 0.000 0.000 0.275 104 E C -1.434 175.019 176.600 -0.246 0.000 1.030 104 E CA -0.354 55.942 56.400 -0.173 0.000 0.852 104 E CB 1.730 31.346 29.700 -0.140 0.000 1.060 104 E HN 0.493 nan 8.360 nan 0.000 0.401 105 V N 5.005 124.671 119.914 -0.413 0.000 2.638 105 V HA 0.269 4.389 4.120 0.000 0.000 0.306 105 V C -0.887 174.835 176.094 -0.619 0.000 1.052 105 V CA -0.855 61.168 62.300 -0.461 0.000 0.885 105 V CB 1.790 33.245 31.823 -0.612 0.000 0.999 105 V HN 0.692 nan 8.190 nan 0.000 0.424 106 H N 4.757 123.765 119.070 -0.103 0.000 2.505 106 H HA 0.491 5.048 4.556 0.000 0.000 0.338 106 H C 0.780 176.111 175.328 0.006 0.000 1.057 106 H CA -0.483 55.546 56.048 -0.032 0.000 1.202 106 H CB 2.438 32.203 29.762 0.005 0.000 1.466 106 H HN 0.513 nan 8.280 nan 0.000 0.499 107 I N 1.445 122.121 120.570 0.177 0.000 2.142 107 I HA -0.218 3.952 4.170 0.000 0.000 0.240 107 I C 1.403 177.623 176.117 0.173 0.000 1.078 107 I CA 1.096 62.518 61.300 0.202 0.000 1.343 107 I CB -0.021 38.172 38.000 0.320 0.000 1.046 107 I HN 0.427 nan 8.210 nan 0.000 0.405 108 S N 1.006 116.817 115.700 0.184 0.000 2.632 108 S HA 0.127 4.597 4.470 0.000 0.000 0.267 108 S C 0.181 174.809 174.600 0.047 0.000 1.276 108 S CA -0.733 57.494 58.200 0.046 0.000 0.998 108 S CB 1.036 64.183 63.200 -0.088 0.000 0.953 108 S HN 0.225 nan 8.310 nan 0.000 0.547 109 N N 1.394 120.093 118.700 -0.001 0.000 2.508 109 N HA 0.110 4.850 4.740 0.000 0.000 0.253 109 N C 1.139 176.589 175.510 -0.101 0.000 1.145 109 N CA -0.675 52.373 53.050 -0.003 0.000 0.973 109 N CB -0.481 38.022 38.487 0.026 0.000 1.305 109 N HN 0.757 nan 8.380 nan 0.000 0.506 110 I N 0.298 120.734 120.570 -0.222 0.000 2.454 110 I HA -0.189 3.981 4.170 0.000 0.000 0.254 110 I C 1.068 176.963 176.117 -0.371 0.000 1.156 110 I CA 1.052 62.157 61.300 -0.325 0.000 1.433 110 I CB -0.379 37.357 38.000 -0.440 0.000 1.082 110 I HN 0.358 nan 8.210 nan 0.000 0.432 111 H N 1.594 120.573 119.070 -0.151 0.000 2.560 111 H HA -0.021 4.535 4.556 -0.000 0.000 0.283 111 H C 1.281 176.440 175.328 -0.281 0.000 1.028 111 H CA 1.035 56.874 56.048 -0.349 0.000 1.221 111 H CB -0.179 29.426 29.762 -0.262 0.000 1.363 111 H HN 0.679 nan 8.280 nan 0.000 0.594 112 Q N 0.092 119.856 119.800 -0.060 0.000 2.247 112 Q HA 0.160 4.500 4.340 0.000 0.000 0.211 112 Q C 0.731 176.726 176.000 -0.009 0.000 0.861 112 Q CA -0.131 55.657 55.803 -0.026 0.000 0.949 112 Q CB 1.148 29.869 28.738 -0.028 0.000 1.115 112 Q HN 0.331 nan 8.270 nan 0.000 0.507 113 R N 0.533 121.027 120.500 -0.010 0.000 2.601 113 R HA 0.277 4.617 4.340 0.000 0.000 0.220 113 R C -0.220 176.003 176.300 -0.128 0.000 1.329 113 R CA -0.787 55.261 56.100 -0.088 0.000 1.043 113 R CB 0.410 30.609 30.300 -0.170 0.000 1.807 113 R HN -0.031 nan 8.270 nan 0.000 0.537 114 E N 1.270 121.239 120.200 -0.385 0.000 2.422 114 E HA 0.005 4.355 4.350 0.000 0.000 0.260 114 E C -1.853 174.255 176.600 -0.821 0.000 1.108 114 E CA -1.048 55.037 56.400 -0.526 0.000 0.943 114 E CB 0.101 29.370 29.700 -0.719 0.000 0.961 114 E HN 0.256 nan 8.360 nan 0.000 0.443 115 P HA -0.128 nan 4.420 nan 0.000 0.220 115 P C 0.683 177.586 177.300 -0.662 0.000 1.148 115 P CA 0.910 63.395 63.100 -1.024 0.000 0.803 115 P CB -0.025 31.418 31.700 -0.429 0.000 0.782 116 F N -0.915 118.811 119.950 -0.374 0.000 2.502 116 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 116 F C 1.683 177.227 175.800 -0.427 0.000 1.111 116 F CA 0.613 58.446 58.000 -0.279 0.000 1.445 116 F CB -1.170 37.720 39.000 -0.184 0.000 1.081 116 F HN -0.241 nan 8.300 nan 0.000 0.558 117 R N -0.306 119.665 120.500 -0.882 0.000 2.297 117 R HA 0.074 4.414 4.340 0.000 0.000 0.197 117 R C 1.537 177.623 176.300 -0.357 0.000 0.943 117 R CA 0.534 56.074 56.100 -0.933 0.000 1.038 117 R CB -0.630 29.232 30.300 -0.730 0.000 0.957 117 R HN 0.541 nan 8.270 nan 0.000 0.484 118 H N -1.080 117.824 119.070 -0.276 0.000 2.457 118 H HA -0.058 4.498 4.556 0.000 0.000 0.294 118 H C 0.681 176.014 175.328 0.009 0.000 1.064 118 H CA 0.454 56.426 56.048 -0.127 0.000 1.330 118 H CB 0.179 29.924 29.762 -0.028 0.000 1.395 118 H HN 0.130 nan 8.280 nan 0.000 0.541 119 H N 0.580 119.700 119.070 0.083 0.000 2.459 119 H HA 0.290 4.846 4.556 0.001 0.000 0.332 119 H C -0.957 174.447 175.328 0.127 0.000 1.094 119 H CA -0.351 55.731 56.048 0.057 0.000 1.224 119 H CB 1.780 31.517 29.762 -0.043 0.000 1.449 119 H HN 0.052 nan 8.280 nan 0.000 0.484 120 S N 4.288 119.629 115.700 -0.598 0.000 2.502 120 S HA 0.188 4.658 4.470 0.000 0.000 0.304 120 S C 0.318 174.519 174.600 -0.665 0.000 1.097 120 S CA -0.649 57.279 58.200 -0.453 0.000 1.045 120 S CB 0.644 63.779 63.200 -0.108 0.000 1.019 120 S HN 0.631 nan 8.310 nan 0.000 0.481 121 Y N 3.185 123.316 120.300 -0.281 0.000 2.165 121 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 121 Y C 2.434 178.311 175.900 -0.038 0.000 1.155 121 Y CA 1.557 59.621 58.100 -0.060 0.000 1.164 121 Y CB -0.338 38.161 38.460 0.065 0.000 0.978 121 Y HN 0.573 nan 8.280 nan 0.000 0.513 122 V N -0.193 119.785 119.914 0.107 0.000 2.407 122 V HA -0.317 3.803 4.120 0.000 0.000 0.248 122 V C 2.430 178.546 176.094 0.037 0.000 1.055 122 V CA 2.013 64.350 62.300 0.063 0.000 1.049 122 V CB -1.034 30.810 31.823 0.035 0.000 0.662 122 V HN 0.602 nan 8.190 nan 0.000 0.455 123 S N 0.565 116.274 115.700 0.015 0.000 2.440 123 S HA -0.270 4.200 4.470 0.000 0.000 0.238 123 S C 1.813 176.431 174.600 0.030 0.000 1.010 123 S CA 1.396 59.608 58.200 0.021 0.000 0.972 123 S CB -0.393 62.815 63.200 0.014 0.000 0.774 123 S HN 0.713 nan 8.310 nan 0.000 0.501 124 Q N 0.631 120.458 119.800 0.045 0.000 2.297 124 Q HA 0.092 4.432 4.340 0.000 0.000 0.204 124 Q C 2.074 178.107 176.000 0.054 0.000 0.962 124 Q CA 1.121 56.961 55.803 0.062 0.000 0.879 124 Q CB -0.402 28.394 28.738 0.096 0.000 0.947 124 Q HN 0.668 nan 8.270 nan 0.000 0.462 125 R N 1.211 121.741 120.500 0.050 0.000 2.142 125 R HA 0.272 4.612 4.340 0.000 0.000 0.204 125 R C 0.300 176.616 176.300 0.027 0.000 1.059 125 R CA 0.820 56.943 56.100 0.040 0.000 1.055 125 R CB -0.451 29.874 30.300 0.042 0.000 0.976 125 R HN 0.081 nan 8.270 nan 0.000 0.483 126 A N 1.606 124.439 122.820 0.022 0.000 2.587 126 A HA -0.035 4.285 4.320 0.000 0.000 0.233 126 A C 0.306 177.897 177.584 0.011 0.000 1.049 126 A CA 0.625 52.668 52.037 0.010 0.000 0.754 126 A CB 0.026 19.026 19.000 0.000 0.000 0.977 126 A HN 0.550 nan 8.150 nan 0.000 0.509 127 D N 1.471 121.875 120.400 0.007 0.000 2.097 127 D HA 0.015 4.655 4.640 0.000 0.000 0.197 127 D C 0.996 177.299 176.300 0.005 0.000 0.984 127 D CA 1.956 55.960 54.000 0.007 0.000 0.826 127 D CB 0.080 40.883 40.800 0.004 0.000 0.973 127 D HN 0.692 nan 8.370 nan 0.000 0.460 128 G N -0.226 108.575 108.800 0.002 0.000 2.571 128 G HA2 0.503 4.463 3.960 0.000 0.000 0.304 128 G HA3 0.503 4.463 3.960 0.000 0.000 0.304 128 G C -1.271 173.630 174.900 0.002 0.000 1.314 128 G CA -0.370 44.731 45.100 0.003 0.000 0.975 128 G HN -0.044 nan 8.290 nan 0.000 0.485 129 V N 0.989 120.912 119.914 0.016 0.000 2.531 129 V HA 0.584 4.704 4.120 0.000 0.000 0.301 129 V C -0.489 175.635 176.094 0.050 0.000 1.034 129 V CA -0.726 61.592 62.300 0.030 0.000 0.865 129 V CB 1.651 33.516 31.823 0.070 0.000 0.995 129 V HN 0.602 nan 8.190 nan 0.000 0.424 130 V N 3.526 123.466 119.914 0.043 0.000 2.487 130 V HA 0.915 5.035 4.120 0.000 0.000 0.298 130 V C 0.115 176.270 176.094 0.102 0.000 1.028 130 V CA -0.387 61.961 62.300 0.080 0.000 0.860 130 V CB 1.671 33.553 31.823 0.099 0.000 0.991 130 V HN 1.050 nan 8.190 nan 0.000 0.427 131 A N 2.927 125.838 122.820 0.152 0.000 2.414 131 A HA 0.808 5.128 4.320 0.000 0.000 0.306 131 A C 0.773 178.442 177.584 0.142 0.000 1.054 131 A CA -0.046 52.099 52.037 0.180 0.000 0.724 131 A CB 1.603 20.739 19.000 0.227 0.000 1.267 131 A HN 2.098 nan 8.150 nan 0.000 0.418 132 G N -0.224 108.647 108.800 0.118 0.000 2.153 132 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 132 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 132 G C 0.553 175.507 174.900 0.090 0.000 0.994 132 G CA 0.511 45.664 45.100 0.088 0.000 0.698 132 G HN 1.281 nan 8.290 nan 0.000 0.521 133 C N 1.096 120.456 119.300 0.099 0.000 2.563 133 C HA 0.634 5.094 4.460 0.000 0.000 0.307 133 C C 1.987 176.995 174.990 0.029 0.000 1.371 133 C CA 0.102 59.176 59.018 0.093 0.000 1.772 133 C CB -1.332 26.513 27.740 0.174 0.000 2.283 133 C HN 1.823 nan 8.230 nan 0.000 0.570 134 G N 1.550 110.383 108.800 0.056 0.000 2.591 134 G HA2 -0.279 3.681 3.960 0.000 0.000 0.278 134 G HA3 -0.279 3.681 3.960 0.000 0.000 0.278 134 G C 0.928 175.884 174.900 0.095 0.000 1.293 134 G CA 0.693 45.836 45.100 0.073 0.000 0.930 134 G HN 1.088 nan 8.290 nan 0.000 0.562 135 V N -1.867 118.119 119.914 0.121 0.000 2.913 135 V HA -0.055 4.065 4.120 0.000 0.000 0.260 135 V C 2.432 178.590 176.094 0.107 0.000 1.098 135 V CA 2.916 65.334 62.300 0.197 0.000 1.121 135 V CB -0.538 31.342 31.823 0.096 0.000 0.714 135 V HN 0.845 nan 8.190 nan 0.000 0.487 136 Q N 1.214 120.968 119.800 -0.076 0.000 2.234 136 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 136 Q C 2.141 177.776 176.000 -0.608 0.000 0.980 136 Q CA 1.791 57.401 55.803 -0.321 0.000 0.869 136 Q CB -0.585 27.929 28.738 -0.373 0.000 0.912 136 Q HN 0.754 nan 8.270 nan 0.000 0.436 137 G N -0.623 107.993 108.800 -0.307 0.000 2.448 137 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 137 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 137 G C 0.733 175.575 174.900 -0.097 0.000 1.127 137 G CA 0.652 45.632 45.100 -0.201 0.000 0.766 137 G HN 0.404 nan 8.290 nan 0.000 0.552 138 Y N 0.267 120.519 120.300 -0.081 0.000 2.242 138 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 138 Y C 2.944 178.844 175.900 -0.001 0.000 1.137 138 Y CA 0.685 58.780 58.100 -0.008 0.000 1.181 138 Y CB -0.279 38.203 38.460 0.037 0.000 0.989 138 Y HN 0.055 nan 8.280 nan 0.000 0.527 139 V N -0.380 119.585 119.914 0.084 0.000 2.407 139 V HA -0.305 3.815 4.120 0.000 0.000 0.248 139 V C 2.069 178.272 176.094 0.180 0.000 1.055 139 V CA 1.666 64.010 62.300 0.073 0.000 1.049 139 V CB -0.845 30.965 31.823 -0.023 0.000 0.662 139 V HN 0.415 nan 8.190 nan 0.000 0.455 140 F N 0.834 120.825 119.950 0.068 0.000 2.126 140 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 140 F C 2.495 178.304 175.800 0.014 0.000 1.096 140 F CA 0.935 58.956 58.000 0.034 0.000 1.255 140 F CB -0.799 38.215 39.000 0.024 0.000 0.997 140 F HN 0.315 nan 8.300 nan 0.000 0.479 141 G N 0.405 109.320 108.800 0.191 0.000 2.480 141 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 141 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 141 G C 1.669 176.614 174.900 0.075 0.000 1.200 141 G CA 1.164 46.316 45.100 0.088 0.000 0.782 141 G HN 0.183 nan 8.290 nan 0.000 0.554 142 V N 0.977 120.949 119.914 0.097 0.000 2.252 142 V HA -0.268 3.852 4.120 0.000 0.000 0.249 142 V C 2.720 178.816 176.094 0.004 0.000 1.056 142 V CA 2.514 64.855 62.300 0.069 0.000 1.022 142 V CB -0.695 31.191 31.823 0.105 0.000 0.641 142 V HN 0.500 nan 8.190 nan 0.000 0.445 143 E N -0.432 119.789 120.200 0.036 0.000 2.085 143 E HA -0.280 4.070 4.350 0.000 0.000 0.194 143 E C 2.410 178.966 176.600 -0.073 0.000 0.994 143 E CA 1.359 57.736 56.400 -0.038 0.000 0.801 143 E CB -0.184 29.573 29.700 0.096 0.000 0.743 143 E HN 0.324 nan 8.360 nan 0.000 0.453 144 R N 0.933 121.427 120.500 -0.010 0.000 2.092 144 R HA -0.074 4.266 4.340 0.000 0.000 0.231 144 R C 1.985 178.264 176.300 -0.035 0.000 1.119 144 R CA 1.005 57.093 56.100 -0.021 0.000 0.970 144 R CB -0.250 30.051 30.300 0.003 0.000 0.864 144 R HN 0.129 nan 8.270 nan 0.000 0.440 145 I N 0.485 121.037 120.570 -0.031 0.000 2.315 145 I HA -0.085 4.085 4.170 0.000 0.000 0.248 145 I C 2.101 178.183 176.117 -0.058 0.000 1.117 145 I CA 1.349 62.634 61.300 -0.026 0.000 1.404 145 I CB -1.402 36.595 38.000 -0.005 0.000 1.071 145 I HN 0.227 nan 8.210 nan 0.000 0.419 146 A N 0.963 123.707 122.820 -0.126 0.000 1.972 146 A HA -0.080 4.240 4.320 0.000 0.000 0.219 146 A C 2.555 180.058 177.584 -0.134 0.000 1.169 146 A CA 1.790 53.706 52.037 -0.202 0.000 0.635 146 A CB -0.552 18.112 19.000 -0.559 0.000 0.810 146 A HN 0.405 nan 8.150 nan 0.000 0.446 147 A N -0.412 122.342 122.820 -0.110 0.000 1.929 147 A HA 0.085 4.405 4.320 0.000 0.000 0.216 147 A C 2.108 179.676 177.584 -0.026 0.000 1.176 147 A CA 1.269 53.277 52.037 -0.049 0.000 0.628 147 A CB -0.467 18.509 19.000 -0.040 0.000 0.816 147 A HN 0.450 nan 8.150 nan 0.000 0.444 148 L N -0.937 120.271 121.223 -0.024 0.000 2.156 148 L HA -0.102 4.238 4.340 0.000 0.000 0.208 148 L C 2.994 179.861 176.870 -0.005 0.000 1.095 148 L CA 0.845 55.678 54.840 -0.011 0.000 0.770 148 L CB -0.416 41.638 42.059 -0.008 0.000 0.914 148 L HN 0.435 nan 8.230 nan 0.000 0.439 149 A N 0.266 123.081 122.820 -0.008 0.000 1.897 149 A HA 0.087 4.407 4.320 0.000 0.000 0.215 149 A C 1.657 179.244 177.584 0.005 0.000 1.181 149 A CA 0.921 52.959 52.037 0.002 0.000 0.620 149 A CB -1.047 17.954 19.000 0.003 0.000 0.821 149 A HN 0.355 nan 8.150 nan 0.000 0.443 150 G N 0.000 108.802 108.800 0.004 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.107 45.100 0.012 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925