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 3nfd_1_B DATA FIRST_RESID 5 DATA SEQUENCE REAXTVGVDL VHIPGFAEQL SRPGSTFEQV FSPLERRHAQ TRXXXXXXXX DATA SEQUENCE XXXXAGSRTE HLAGRWAAKE AFIKAWSQAI YGKPPVIEPD LVNFAEIEVL DATA SEQUENCE PDRWGRVALQ LKGEVAAKLQ ESIGDVELAL SISHDGDYAT ALCLLRYQR 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.233 176.300 -0.111 0.000 0.893 5 R CA 0.000 56.062 56.100 -0.064 0.000 0.921 5 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 6 E N 1.025 121.156 120.200 -0.116 0.000 2.343 6 E HA 0.636 4.988 4.350 0.003 0.000 0.269 6 E C -0.786 175.666 176.600 -0.248 0.000 1.047 6 E CA -0.511 55.785 56.400 -0.174 0.000 0.874 6 E CB 1.346 30.978 29.700 -0.113 0.000 1.033 6 E HN 0.699 nan 8.360 nan 0.000 0.409 10 V N -0.294 119.649 119.914 0.048 0.000 2.914 10 V HA 0.948 5.070 4.120 0.003 0.000 0.314 10 V C -0.087 176.022 176.094 0.025 0.000 1.084 10 V CA 0.236 62.558 62.300 0.037 0.000 0.963 10 V CB 1.839 33.678 31.823 0.027 0.000 1.025 10 V HN 1.663 nan 8.190 nan 0.000 0.432 11 G N 3.234 112.050 108.800 0.026 0.000 2.643 11 G HA2 0.633 4.595 3.960 0.003 0.000 0.305 11 G HA3 0.633 4.595 3.960 0.003 0.000 0.305 11 G C -1.814 173.096 174.900 0.017 0.000 1.387 11 G CA -0.409 44.699 45.100 0.014 0.000 0.982 11 G HN 0.959 nan 8.290 nan 0.000 0.501 12 V N 1.146 121.064 119.914 0.008 0.000 2.864 12 V HA 0.845 4.967 4.120 0.003 0.000 0.314 12 V C -1.502 174.591 176.094 -0.003 0.000 1.073 12 V CA -0.744 61.560 62.300 0.007 0.000 0.956 12 V CB 2.508 34.336 31.823 0.008 0.000 1.023 12 V HN 0.846 nan 8.190 nan 0.000 0.435 13 D N 2.961 123.359 120.400 -0.004 0.000 2.947 13 D HA 0.530 5.172 4.640 0.003 0.000 0.224 13 D C -1.882 174.428 176.300 0.017 0.000 1.230 13 D CA -0.322 53.669 54.000 -0.014 0.000 0.871 13 D CB 1.967 42.724 40.800 -0.072 0.000 1.671 13 D HN 0.500 nan 8.370 nan 0.000 0.507 14 L N 3.885 125.137 121.223 0.049 0.000 2.346 14 L HA 0.729 5.071 4.340 0.003 0.000 0.276 14 L C -1.508 175.462 176.870 0.166 0.000 1.006 14 L CA -0.750 54.156 54.840 0.110 0.000 0.817 14 L CB 1.827 43.949 42.059 0.106 0.000 1.272 14 L HN 0.335 nan 8.230 nan 0.000 0.421 15 V N 4.341 124.377 119.914 0.203 0.000 2.483 15 V HA 0.299 4.420 4.120 0.003 0.000 0.297 15 V C -0.277 175.935 176.094 0.196 0.000 1.027 15 V CA -0.727 61.690 62.300 0.196 0.000 0.855 15 V CB 1.386 33.260 31.823 0.085 0.000 0.995 15 V HN 0.734 nan 8.190 nan 0.000 0.424 16 H N 5.019 124.129 119.070 0.067 0.000 2.944 16 H HA 0.275 4.830 4.556 -0.001 0.000 0.278 16 H C 0.742 175.994 175.328 -0.128 0.000 1.083 16 H CA -0.064 55.845 56.048 -0.232 0.000 1.479 16 H CB 1.013 30.703 29.762 -0.120 0.000 1.486 16 H HN 0.676 nan 8.280 nan 0.000 0.493 17 I N 6.905 127.160 120.570 -0.524 0.000 2.202 17 I HA -0.152 4.020 4.170 0.003 0.000 0.242 17 I C -0.744 175.215 176.117 -0.264 0.000 1.091 17 I CA 0.284 61.418 61.300 -0.276 0.000 1.368 17 I CB -1.172 36.681 38.000 -0.245 0.000 1.058 17 I HN 0.532 nan 8.210 nan 0.000 0.410 18 P HA -0.179 nan 4.420 nan 0.000 0.215 18 P C 1.623 178.853 177.300 -0.116 0.000 1.157 18 P CA 1.941 64.857 63.100 -0.307 0.000 0.874 18 P CB -0.256 31.235 31.700 -0.349 0.000 0.790 19 G N -1.263 107.531 108.800 -0.011 0.000 2.402 19 G HA2 -0.277 3.684 3.960 0.003 0.000 0.216 19 G HA3 -0.277 3.684 3.960 0.003 0.000 0.216 19 G C 1.432 176.393 174.900 0.102 0.000 1.162 19 G CA 0.373 45.556 45.100 0.138 0.000 0.777 19 G HN 0.233 nan 8.290 nan 0.000 0.539 20 F N 2.420 122.344 119.950 -0.043 0.000 2.126 20 F HA -0.010 4.525 4.527 0.013 0.000 0.299 20 F C 2.778 178.465 175.800 -0.189 0.000 1.096 20 F CA 1.613 59.544 58.000 -0.116 0.000 1.255 20 F CB -0.160 38.759 39.000 -0.135 0.000 0.997 20 F HN 0.227 nan 8.300 nan 0.000 0.479 21 A N 0.071 122.780 122.820 -0.186 0.000 1.908 21 A HA -0.247 4.075 4.320 0.003 0.000 0.218 21 A C 2.308 179.746 177.584 -0.244 0.000 1.181 21 A CA 1.871 53.752 52.037 -0.260 0.000 0.627 21 A CB -0.989 17.944 19.000 -0.112 0.000 0.818 21 A HN 0.556 nan 8.150 nan 0.000 0.445 22 E N 0.055 120.167 120.200 -0.147 0.000 2.072 22 E HA -0.208 4.144 4.350 0.003 0.000 0.191 22 E C 2.148 178.684 176.600 -0.106 0.000 0.985 22 E CA 1.355 57.697 56.400 -0.097 0.000 0.801 22 E CB -0.285 29.392 29.700 -0.038 0.000 0.750 22 E HN 0.761 nan 8.360 nan 0.000 0.452 23 Q N 0.267 120.002 119.800 -0.109 0.000 2.112 23 Q HA -0.204 4.138 4.340 0.003 0.000 0.206 23 Q C 2.418 178.365 176.000 -0.089 0.000 0.987 23 Q CA 1.207 56.980 55.803 -0.050 0.000 0.858 23 Q CB -0.404 28.397 28.738 0.105 0.000 0.905 23 Q HN 0.223 nan 8.270 nan 0.000 0.420 24 L N 1.316 122.329 121.223 -0.350 0.000 2.131 24 L HA -0.126 4.216 4.340 0.003 0.000 0.210 24 L C 2.241 179.008 176.870 -0.170 0.000 1.092 24 L CA 2.001 56.615 54.840 -0.377 0.000 0.759 24 L CB -0.313 41.308 42.059 -0.731 0.000 0.903 24 L HN 0.234 nan 8.230 nan 0.000 0.435 25 S N -1.916 113.694 115.700 -0.150 0.000 2.575 25 S HA 0.083 4.555 4.470 0.003 0.000 0.215 25 S C 1.112 175.677 174.600 -0.058 0.000 0.966 25 S CA -0.506 57.640 58.200 -0.090 0.000 0.911 25 S CB -0.343 62.805 63.200 -0.087 0.000 0.780 25 S HN 0.278 nan 8.310 nan 0.000 0.514 26 R N 2.962 123.432 120.500 -0.052 0.000 2.638 26 R HA 0.165 4.507 4.340 0.003 0.000 0.268 26 R C -2.650 173.633 176.300 -0.028 0.000 1.006 26 R CA -1.410 54.670 56.100 -0.035 0.000 1.088 26 R CB -0.352 29.931 30.300 -0.028 0.000 0.950 26 R HN 0.070 nan 8.270 nan 0.000 0.419 27 P HA -0.039 nan 4.420 nan 0.000 0.225 27 P C -0.624 176.665 177.300 -0.019 0.000 1.054 27 P CA 1.345 64.433 63.100 -0.020 0.000 1.244 27 P CB -0.182 31.508 31.700 -0.017 0.000 1.310 28 G N 1.859 110.648 108.800 -0.018 0.000 3.284 28 G HA2 -0.042 3.920 3.960 0.003 0.000 0.665 28 G HA3 -0.042 3.920 3.960 0.003 0.000 0.665 28 G C -0.355 174.531 174.900 -0.024 0.000 0.894 28 G CA -0.319 44.771 45.100 -0.017 0.000 0.838 28 G HN 0.588 nan 8.290 nan 0.000 0.501 29 S N 1.200 116.886 115.700 -0.024 0.000 2.546 29 S HA 0.745 5.217 4.470 0.003 0.000 0.274 29 S C 1.577 176.138 174.600 -0.066 0.000 1.121 29 S CA 0.553 58.729 58.200 -0.040 0.000 0.887 29 S CB 1.371 64.564 63.200 -0.010 0.000 1.094 29 S HN 1.238 nan 8.310 nan 0.000 0.474 30 T N 3.365 117.830 114.554 -0.149 0.000 2.592 30 T HA -0.152 4.200 4.350 0.003 0.000 0.267 30 T C 1.321 175.890 174.700 -0.217 0.000 1.060 30 T CA 2.030 63.991 62.100 -0.231 0.000 1.167 30 T CB -0.668 67.949 68.868 -0.419 0.000 0.863 30 T HN 0.623 nan 8.240 nan 0.000 0.431 31 F N 1.658 121.482 119.950 -0.210 0.000 2.287 31 F HA -0.090 4.438 4.527 0.000 0.000 0.301 31 F C 2.386 178.140 175.800 -0.075 0.000 1.069 31 F CA 0.733 58.582 58.000 -0.250 0.000 1.372 31 F CB -0.764 38.064 39.000 -0.287 0.000 1.056 31 F HN 0.301 nan 8.300 nan 0.000 0.523 32 E N -0.183 120.095 120.200 0.129 0.000 2.236 32 E HA -0.324 4.028 4.350 0.003 0.000 0.205 32 E C 1.468 178.137 176.600 0.114 0.000 1.028 32 E CA 1.828 58.294 56.400 0.110 0.000 0.827 32 E CB -0.037 29.694 29.700 0.051 0.000 0.735 32 E HN 0.424 nan 8.360 nan 0.000 0.470 33 Q N -1.614 118.226 119.800 0.067 0.000 2.189 33 Q HA 0.132 4.473 4.340 0.003 0.000 0.223 33 Q C 1.344 177.383 176.000 0.065 0.000 0.828 33 Q CA -0.094 55.751 55.803 0.069 0.000 0.967 33 Q CB 1.308 30.074 28.738 0.046 0.000 1.139 33 Q HN 0.064 nan 8.270 nan 0.000 0.497 34 V N -0.060 119.836 119.914 -0.030 0.000 2.788 34 V HA 0.040 4.162 4.120 0.003 0.000 0.251 34 V C 0.067 176.044 176.094 -0.196 0.000 1.068 34 V CA 1.002 63.225 62.300 -0.129 0.000 1.090 34 V CB -0.052 31.531 31.823 -0.400 0.000 0.710 34 V HN 0.150 nan 8.190 nan 0.000 0.467 35 F N 0.816 120.899 119.950 0.222 0.000 2.404 35 F HA 0.481 5.007 4.527 -0.001 0.000 0.339 35 F C 0.954 176.842 175.800 0.148 0.000 1.105 35 F CA -0.866 57.249 58.000 0.192 0.000 1.087 35 F CB 0.917 40.018 39.000 0.169 0.000 1.143 35 F HN -0.045 nan 8.300 nan 0.000 0.491 36 S N 2.332 118.222 115.700 0.317 0.000 2.624 36 S HA 0.339 4.811 4.470 0.003 0.000 0.263 36 S C -2.062 172.645 174.600 0.179 0.000 1.287 36 S CA -1.082 57.237 58.200 0.198 0.000 0.990 36 S CB 1.290 64.582 63.200 0.152 0.000 0.950 36 S HN 0.371 nan 8.310 nan 0.000 0.561 37 P HA -0.076 nan 4.420 nan 0.000 0.216 37 P C 1.643 179.000 177.300 0.096 0.000 1.150 37 P CA 0.656 63.815 63.100 0.099 0.000 0.837 37 P CB -0.014 31.729 31.700 0.071 0.000 0.786 38 L N -0.237 121.042 121.223 0.094 0.000 2.056 38 L HA -0.154 4.187 4.340 0.003 0.000 0.207 38 L C 2.115 179.060 176.870 0.125 0.000 1.078 38 L CA 1.791 56.683 54.840 0.087 0.000 0.749 38 L CB -0.567 41.529 42.059 0.062 0.000 0.901 38 L HN -0.091 nan 8.230 nan 0.000 0.433 39 E N -0.384 119.913 120.200 0.162 0.000 2.110 39 E HA -0.224 4.128 4.350 0.003 0.000 0.193 39 E C 2.266 178.964 176.600 0.164 0.000 0.988 39 E CA 1.109 57.633 56.400 0.208 0.000 0.804 39 E CB -0.027 29.847 29.700 0.291 0.000 0.745 39 E HN 0.495 nan 8.360 nan 0.000 0.458 40 R N 0.401 120.980 120.500 0.132 0.000 2.115 40 R HA -0.015 4.327 4.340 0.003 0.000 0.230 40 R C 2.364 178.691 176.300 0.046 0.000 1.111 40 R CA 0.777 56.916 56.100 0.066 0.000 0.976 40 R CB -0.055 30.296 30.300 0.086 0.000 0.870 40 R HN 0.074 nan 8.270 nan 0.000 0.445 41 R N -0.672 119.870 120.500 0.070 0.000 2.066 41 R HA -0.145 4.196 4.340 0.003 0.000 0.232 41 R C 2.186 178.520 176.300 0.056 0.000 1.131 41 R CA 1.578 57.709 56.100 0.050 0.000 0.955 41 R CB -0.472 29.862 30.300 0.055 0.000 0.851 41 R HN 0.285 nan 8.270 nan 0.000 0.432 42 H N 0.849 119.916 119.070 -0.005 0.000 2.353 42 H HA -0.036 4.521 4.556 0.001 0.000 0.300 42 H C 1.873 177.117 175.328 -0.139 0.000 1.090 42 H CA 1.778 57.805 56.048 -0.035 0.000 1.327 42 H CB -0.202 29.585 29.762 0.043 0.000 1.383 42 H HN 0.266 nan 8.280 nan 0.000 0.508 43 A N 0.435 123.200 122.820 -0.092 0.000 1.917 43 A HA -0.291 4.031 4.320 0.003 0.000 0.219 43 A C 2.257 179.684 177.584 -0.261 0.000 1.182 43 A CA 2.079 53.966 52.037 -0.250 0.000 0.633 43 A CB -0.667 18.295 19.000 -0.064 0.000 0.819 43 A HN 0.688 nan 8.150 nan 0.000 0.448 44 Q N -0.676 119.030 119.800 -0.157 0.000 2.226 44 Q HA -0.129 4.213 4.340 0.003 0.000 0.204 44 Q C 2.242 178.150 176.000 -0.154 0.000 0.975 44 Q CA 1.800 57.526 55.803 -0.128 0.000 0.866 44 Q CB -0.454 28.240 28.738 -0.073 0.000 0.915 44 Q HN 0.949 nan 8.270 nan 0.000 0.440 45 T N -1.146 113.284 114.554 -0.207 0.000 2.698 45 T HA -0.036 4.316 4.350 0.003 0.000 0.260 45 T C 1.152 175.712 174.700 -0.233 0.000 1.044 45 T CA 0.390 62.368 62.100 -0.203 0.000 1.149 45 T CB 0.082 68.816 68.868 -0.223 0.000 0.864 45 T HN -0.001 nan 8.240 nan 0.000 0.419 60 G N 0.517 109.291 108.800 -0.043 0.000 2.873 60 G HA2 0.456 4.418 3.960 0.003 0.000 0.340 60 G HA3 0.456 4.418 3.960 0.003 0.000 0.340 60 G C 0.609 175.471 174.900 -0.064 0.000 1.171 60 G CA 0.406 45.472 45.100 -0.056 0.000 1.113 60 G HN 0.583 nan 8.290 nan 0.000 0.471 61 S N 1.330 116.992 115.700 -0.064 0.000 2.555 61 S HA -0.063 4.409 4.470 0.003 0.000 0.230 61 S C 2.363 176.921 174.600 -0.070 0.000 0.978 61 S CA 0.283 58.442 58.200 -0.068 0.000 0.934 61 S CB -0.083 63.097 63.200 -0.033 0.000 0.766 61 S HN 0.707 nan 8.310 nan 0.000 0.533 62 R N 1.091 121.544 120.500 -0.079 0.000 2.073 62 R HA -0.102 4.239 4.340 0.003 0.000 0.234 62 R C 2.066 178.348 176.300 -0.031 0.000 1.134 62 R CA 2.065 58.122 56.100 -0.072 0.000 0.952 62 R CB -0.717 29.526 30.300 -0.096 0.000 0.850 62 R HN 0.246 nan 8.270 nan 0.000 0.433 63 T N 0.735 115.264 114.554 -0.042 0.000 2.746 63 T HA -0.131 4.221 4.350 0.003 0.000 0.267 63 T C 1.452 176.145 174.700 -0.013 0.000 1.039 63 T CA 1.769 63.874 62.100 0.007 0.000 1.142 63 T CB -0.161 68.700 68.868 -0.012 0.000 0.866 63 T HN 0.444 nan 8.240 nan 0.000 0.444 64 E N -0.207 119.912 120.200 -0.134 0.000 2.110 64 E HA -0.173 4.179 4.350 0.003 0.000 0.193 64 E C 2.055 178.404 176.600 -0.418 0.000 0.988 64 E CA 1.105 57.298 56.400 -0.345 0.000 0.804 64 E CB -0.153 29.270 29.700 -0.461 0.000 0.745 64 E HN 0.619 nan 8.360 nan 0.000 0.458 65 H N 0.674 119.572 119.070 -0.286 0.000 2.321 65 H HA -0.048 4.512 4.556 0.007 0.000 0.300 65 H C 1.970 177.253 175.328 -0.076 0.000 1.087 65 H CA 1.449 57.443 56.048 -0.091 0.000 1.319 65 H CB -0.087 29.639 29.762 -0.059 0.000 1.379 65 H HN 0.038 nan 8.280 nan 0.000 0.501 66 L N -0.182 120.981 121.223 -0.100 0.000 2.083 66 L HA -0.133 4.209 4.340 0.003 0.000 0.209 66 L C 2.851 179.608 176.870 -0.189 0.000 1.083 66 L CA 0.906 55.626 54.840 -0.199 0.000 0.752 66 L CB -0.660 41.276 42.059 -0.204 0.000 0.899 66 L HN 0.470 nan 8.230 nan 0.000 0.433 67 A N 0.322 122.848 122.820 -0.489 0.000 1.908 67 A HA -0.186 4.136 4.320 0.003 0.000 0.218 67 A C 2.382 179.778 177.584 -0.313 0.000 1.181 67 A CA 1.926 53.401 52.037 -0.937 0.000 0.627 67 A CB -1.262 17.295 19.000 -0.738 0.000 0.818 67 A HN 0.464 nan 8.150 nan 0.000 0.445 68 G N -1.038 107.679 108.800 -0.137 0.000 2.408 68 G HA2 -0.175 3.787 3.960 0.003 0.000 0.217 68 G HA3 -0.175 3.787 3.960 0.003 0.000 0.217 68 G C 1.670 176.575 174.900 0.009 0.000 1.150 68 G CA 1.003 46.109 45.100 0.010 0.000 0.776 68 G HN 0.437 nan 8.290 nan 0.000 0.542 69 R N -0.450 120.050 120.500 0.001 0.000 2.092 69 R HA -0.004 4.338 4.340 0.003 0.000 0.231 69 R C 2.083 178.581 176.300 0.329 0.000 1.119 69 R CA 0.779 56.977 56.100 0.163 0.000 0.970 69 R CB -0.832 29.607 30.300 0.231 0.000 0.864 69 R HN 0.671 nan 8.270 nan 0.000 0.440 70 W N 0.640 122.021 121.300 0.134 0.000 2.358 70 W HA -0.203 4.466 4.660 0.015 0.000 0.303 70 W C 1.653 178.187 176.519 0.024 0.000 1.208 70 W CA 1.324 58.709 57.345 0.067 0.000 1.274 70 W CB -0.090 29.372 29.460 0.005 0.000 1.138 70 W HN 0.199 nan 8.180 nan 0.000 0.515 71 A N 1.032 123.827 122.820 -0.042 0.000 1.902 71 A HA -0.133 4.189 4.320 0.003 0.000 0.217 71 A C 2.102 179.634 177.584 -0.086 0.000 1.181 71 A CA 2.555 54.514 52.037 -0.129 0.000 0.623 71 A CB -1.330 17.649 19.000 -0.035 0.000 0.818 71 A HN 0.349 nan 8.150 nan 0.000 0.443 72 A N -0.039 122.782 122.820 0.001 0.000 1.877 72 A HA -0.190 4.132 4.320 0.003 0.000 0.216 72 A C 2.107 179.741 177.584 0.085 0.000 1.186 72 A CA 1.902 53.969 52.037 0.050 0.000 0.620 72 A CB -0.471 18.572 19.000 0.073 0.000 0.822 72 A HN 0.566 nan 8.150 nan 0.000 0.443 73 K N -0.321 120.126 120.400 0.078 0.000 2.032 73 K HA -0.143 4.179 4.320 0.003 0.000 0.209 73 K C 1.966 178.638 176.600 0.119 0.000 1.048 73 K CA 1.460 57.849 56.287 0.171 0.000 0.927 73 K CB -0.177 32.472 32.500 0.248 0.000 0.712 73 K HN 0.487 nan 8.250 nan 0.000 0.441 74 E N 0.611 120.672 120.200 -0.230 0.000 2.106 74 E HA -0.161 4.191 4.350 0.003 0.000 0.192 74 E C 2.128 178.695 176.600 -0.056 0.000 0.984 74 E CA 1.114 57.372 56.400 -0.237 0.000 0.806 74 E CB -0.129 29.273 29.700 -0.497 0.000 0.750 74 E HN 0.329 nan 8.360 nan 0.000 0.458 75 A N 1.249 124.056 122.820 -0.020 0.000 1.902 75 A HA -0.170 4.152 4.320 0.003 0.000 0.217 75 A C 2.058 179.693 177.584 0.084 0.000 1.181 75 A CA 1.195 53.248 52.037 0.027 0.000 0.623 75 A CB -0.888 18.136 19.000 0.039 0.000 0.818 75 A HN 0.309 nan 8.150 nan 0.000 0.443 76 F N 0.837 120.811 119.950 0.040 0.000 2.065 76 F HA -0.230 4.295 4.527 -0.003 0.000 0.298 76 F C 1.951 177.837 175.800 0.144 0.000 1.112 76 F CA 1.910 59.959 58.000 0.083 0.000 1.212 76 F CB -0.106 38.945 39.000 0.085 0.000 0.975 76 F HN 0.149 nan 8.300 nan 0.000 0.476 77 I N 0.828 121.362 120.570 -0.060 0.000 2.264 77 I HA -0.291 3.881 4.170 0.003 0.000 0.248 77 I C 2.271 178.286 176.117 -0.170 0.000 1.111 77 I CA 1.604 62.823 61.300 -0.135 0.000 1.382 77 I CB -1.225 36.823 38.000 0.080 0.000 1.060 77 I HN 0.307 nan 8.210 nan 0.000 0.418 78 K N 0.523 120.863 120.400 -0.099 0.000 2.031 78 K HA -0.063 4.259 4.320 0.003 0.000 0.205 78 K C 2.239 178.795 176.600 -0.072 0.000 1.049 78 K CA 1.350 57.594 56.287 -0.073 0.000 0.939 78 K CB -0.134 32.344 32.500 -0.036 0.000 0.717 78 K HN 0.253 nan 8.250 nan 0.000 0.438 79 A N 0.990 123.763 122.820 -0.078 0.000 1.908 79 A HA -0.204 4.118 4.320 0.003 0.000 0.218 79 A C 1.880 179.431 177.584 -0.056 0.000 1.181 79 A CA 1.373 53.381 52.037 -0.048 0.000 0.627 79 A CB -0.803 18.189 19.000 -0.015 0.000 0.818 79 A HN 0.574 nan 8.150 nan 0.000 0.445 80 W N 1.396 122.438 121.300 -0.430 0.000 2.379 80 W HA -0.101 4.557 4.660 -0.004 0.000 0.307 80 W C 2.356 178.709 176.519 -0.277 0.000 1.200 80 W CA 1.402 58.488 57.345 -0.432 0.000 1.297 80 W CB -0.994 28.056 29.460 -0.684 0.000 1.140 80 W HN 0.311 nan 8.180 nan 0.000 0.507 81 S N 0.507 116.098 115.700 -0.183 0.000 2.370 81 S HA -0.245 4.227 4.470 0.003 0.000 0.226 81 S C 1.748 176.302 174.600 -0.077 0.000 1.033 81 S CA 1.603 59.669 58.200 -0.225 0.000 1.011 81 S CB -0.473 62.608 63.200 -0.199 0.000 0.852 81 S HN 0.315 nan 8.310 nan 0.000 0.457 82 Q N 0.796 120.586 119.800 -0.017 0.000 2.170 82 Q HA 0.029 4.371 4.340 0.003 0.000 0.203 82 Q C 2.380 178.421 176.000 0.069 0.000 0.976 82 Q CA 1.251 57.088 55.803 0.057 0.000 0.858 82 Q CB -0.592 28.172 28.738 0.043 0.000 0.907 82 Q HN 0.602 nan 8.270 nan 0.000 0.433 83 A N 1.193 124.015 122.820 0.003 0.000 2.121 83 A HA -0.077 4.245 4.320 0.003 0.000 0.218 83 A C 1.692 179.270 177.584 -0.009 0.000 1.154 83 A CA 0.883 52.873 52.037 -0.078 0.000 0.679 83 A CB -0.445 18.315 19.000 -0.401 0.000 0.795 83 A HN 0.469 nan 8.150 nan 0.000 0.458 84 I N -5.231 115.348 120.570 0.015 0.000 3.326 84 I HA 0.376 4.548 4.170 0.003 0.000 0.336 84 I C 0.006 176.146 176.117 0.038 0.000 1.543 84 I CA -1.044 60.266 61.300 0.017 0.000 1.013 84 I CB -0.176 37.797 38.000 -0.043 0.000 1.468 84 I HN 0.111 nan 8.210 nan 0.000 0.515 85 Y N 2.937 123.220 120.300 -0.030 0.000 2.810 85 Y HA 0.286 4.837 4.550 0.003 0.000 0.332 85 Y C 1.557 177.445 175.900 -0.019 0.000 1.243 85 Y CA 1.806 59.891 58.100 -0.026 0.000 1.537 85 Y CB 0.585 39.042 38.460 -0.005 0.000 1.265 85 Y HN 0.628 nan 8.280 nan 0.000 0.572 86 G N 3.672 112.195 108.800 -0.461 0.000 2.199 86 G HA2 -0.281 3.680 3.960 0.003 0.000 0.254 86 G HA3 -0.281 3.680 3.960 0.003 0.000 0.254 86 G C 0.018 174.824 174.900 -0.157 0.000 0.982 86 G CA 0.324 45.233 45.100 -0.318 0.000 0.632 86 G HN 0.609 nan 8.290 nan 0.000 0.529 87 K N 0.891 121.219 120.400 -0.120 0.000 2.208 87 K HA 0.612 4.934 4.320 0.003 0.000 0.247 87 K C -2.511 174.019 176.600 -0.116 0.000 0.953 87 K CA -2.029 54.205 56.287 -0.089 0.000 0.837 87 K CB 1.552 34.022 32.500 -0.049 0.000 1.131 87 K HN 0.012 nan 8.250 nan 0.000 0.431 88 P HA 0.151 nan 4.420 nan 0.000 0.272 88 P C -2.526 174.685 177.300 -0.148 0.000 1.230 88 P CA -1.102 61.929 63.100 -0.115 0.000 0.788 88 P CB -0.324 31.323 31.700 -0.087 0.000 0.949 89 P HA -0.038 nan 4.420 nan 0.000 0.266 89 P C 0.825 177.982 177.300 -0.239 0.000 1.195 89 P CA 0.076 63.023 63.100 -0.254 0.000 0.768 89 P CB 0.330 31.895 31.700 -0.225 0.000 0.838 90 V N 2.776 122.484 119.914 -0.343 0.000 2.323 90 V HA -0.093 4.029 4.120 0.003 0.000 0.244 90 V C 1.229 177.233 176.094 -0.149 0.000 1.041 90 V CA 1.447 63.624 62.300 -0.204 0.000 1.025 90 V CB -0.501 31.240 31.823 -0.137 0.000 0.656 90 V HN 0.430 nan 8.190 nan 0.000 0.451 91 I N -0.056 120.374 120.570 -0.233 0.000 2.412 91 I HA 0.294 4.466 4.170 0.003 0.000 0.296 91 I C 0.092 176.116 176.117 -0.155 0.000 0.987 91 I CA -0.550 60.667 61.300 -0.138 0.000 1.180 91 I CB 1.493 39.436 38.000 -0.096 0.000 1.340 91 I HN 0.084 nan 8.210 nan 0.000 0.455 92 E N 7.252 127.393 120.200 -0.098 0.000 2.384 92 E HA 0.050 4.402 4.350 0.003 0.000 0.266 92 E C -1.560 174.995 176.600 -0.076 0.000 1.012 92 E CA -1.377 54.973 56.400 -0.084 0.000 0.901 92 E CB 0.758 30.427 29.700 -0.053 0.000 0.967 92 E HN 0.342 nan 8.360 nan 0.000 0.435 93 P HA -0.199 nan 4.420 nan 0.000 0.215 93 P C 0.779 178.091 177.300 0.019 0.000 1.153 93 P CA 1.274 64.358 63.100 -0.026 0.000 0.853 93 P CB 0.098 31.796 31.700 -0.003 0.000 0.788 94 D N -0.863 119.544 120.400 0.012 0.000 2.389 94 D HA -0.130 4.512 4.640 0.003 0.000 0.221 94 D C 1.292 177.599 176.300 0.012 0.000 0.974 94 D CA 0.717 54.729 54.000 0.021 0.000 0.923 94 D CB -0.511 40.294 40.800 0.008 0.000 0.892 94 D HN 0.146 nan 8.370 nan 0.000 0.518 95 L N 0.203 121.419 121.223 -0.012 0.000 2.817 95 L HA 0.213 4.555 4.340 0.003 0.000 0.248 95 L C 0.219 177.065 176.870 -0.041 0.000 1.133 95 L CA -0.214 54.615 54.840 -0.019 0.000 0.935 95 L CB 0.688 42.732 42.059 -0.024 0.000 1.266 95 L HN -0.183 nan 8.230 nan 0.000 0.535 96 V N 1.570 121.429 119.914 -0.093 0.000 2.572 96 V HA 0.075 4.196 4.120 0.003 0.000 0.291 96 V C 0.571 176.551 176.094 -0.190 0.000 1.039 96 V CA -0.268 61.899 62.300 -0.221 0.000 1.055 96 V CB 0.763 32.283 31.823 -0.505 0.000 0.969 96 V HN 0.313 nan 8.190 nan 0.000 0.482 97 N N 4.005 122.629 118.700 -0.127 0.000 2.469 97 N HA 0.236 4.978 4.740 0.003 0.000 0.239 97 N C 0.408 175.900 175.510 -0.030 0.000 1.053 97 N CA -0.235 52.801 53.050 -0.024 0.000 0.937 97 N CB 0.378 38.872 38.487 0.012 0.000 1.163 97 N HN 0.484 nan 8.380 nan 0.000 0.509 98 F N 1.946 121.953 119.950 0.096 0.000 2.365 98 F HA 0.002 4.529 4.527 0.000 0.000 0.300 98 F C 2.241 178.095 175.800 0.090 0.000 1.090 98 F CA 0.821 58.898 58.000 0.128 0.000 1.408 98 F CB -0.104 39.020 39.000 0.206 0.000 1.060 98 F HN 0.635 nan 8.300 nan 0.000 0.534 99 A N -0.218 122.725 122.820 0.205 0.000 2.125 99 A HA -0.163 4.159 4.320 0.003 0.000 0.219 99 A C 1.944 179.589 177.584 0.102 0.000 1.156 99 A CA 1.329 53.458 52.037 0.153 0.000 0.671 99 A CB -0.629 18.448 19.000 0.128 0.000 0.794 99 A HN 0.445 nan 8.150 nan 0.000 0.459 100 E N -0.874 119.365 120.200 0.066 0.000 2.481 100 E HA 0.096 4.447 4.350 0.003 0.000 0.195 100 E C -0.447 176.137 176.600 -0.027 0.000 1.047 100 E CA 0.072 56.482 56.400 0.017 0.000 0.867 100 E CB 0.047 29.749 29.700 0.003 0.000 0.858 100 E HN 0.634 nan 8.360 nan 0.000 0.513 101 I N 2.104 122.679 120.570 0.008 0.000 2.377 101 I HA 0.100 4.272 4.170 0.003 0.000 0.282 101 I C -0.095 176.031 176.117 0.015 0.000 1.091 101 I CA -0.197 61.061 61.300 -0.070 0.000 1.207 101 I CB 0.617 38.621 38.000 0.008 0.000 1.429 101 I HN -0.061 nan 8.210 nan 0.000 0.491 102 E N 5.244 125.432 120.200 -0.020 0.000 2.175 102 E HA 0.403 4.755 4.350 0.003 0.000 0.278 102 E C -1.062 175.550 176.600 0.020 0.000 0.969 102 E CA -0.711 55.713 56.400 0.041 0.000 0.796 102 E CB 1.663 31.381 29.700 0.030 0.000 1.104 102 E HN 0.241 nan 8.360 nan 0.000 0.395 103 V N 6.130 126.085 119.914 0.068 0.000 2.353 103 V HA 0.145 4.267 4.120 0.003 0.000 0.264 103 V C -0.185 175.922 176.094 0.022 0.000 1.049 103 V CA -0.545 61.781 62.300 0.044 0.000 0.896 103 V CB 0.615 32.481 31.823 0.071 0.000 1.025 103 V HN 0.565 nan 8.190 nan 0.000 0.475 104 L N 10.067 131.285 121.223 -0.007 0.000 2.255 104 L HA 0.615 4.957 4.340 0.003 0.000 0.289 104 L C -2.122 174.716 176.870 -0.052 0.000 1.046 104 L CA -1.669 53.151 54.840 -0.032 0.000 0.816 104 L CB 1.313 43.356 42.059 -0.025 0.000 1.197 104 L HN 0.382 nan 8.230 nan 0.000 0.427 105 P HA 0.267 nan 4.420 nan 0.000 0.284 105 P C -1.268 175.965 177.300 -0.112 0.000 1.253 105 P CA -0.419 62.595 63.100 -0.143 0.000 0.800 105 P CB 1.387 32.858 31.700 -0.381 0.000 0.961 106 D N 1.640 122.024 120.400 -0.027 0.000 2.478 106 D HA 0.106 4.748 4.640 0.003 0.000 0.274 106 D C 1.156 177.394 176.300 -0.103 0.000 1.234 106 D CA -0.609 53.388 54.000 -0.005 0.000 1.069 106 D CB 0.469 41.360 40.800 0.153 0.000 1.113 106 D HN 0.244 nan 8.370 nan 0.000 0.571 107 R N -0.933 119.380 120.500 -0.312 0.000 2.237 107 R HA -0.007 4.335 4.340 0.003 0.000 0.219 107 R C 0.301 176.130 176.300 -0.785 0.000 1.080 107 R CA 0.618 56.276 56.100 -0.737 0.000 0.995 107 R CB 0.022 29.487 30.300 -1.392 0.000 0.875 107 R HN 0.591 nan 8.270 nan 0.000 0.462 108 W N -0.582 120.732 121.300 0.023 0.000 2.818 108 W HA 0.311 4.971 4.660 -0.000 0.000 0.403 108 W C 0.657 177.199 176.519 0.039 0.000 0.991 108 W CA 0.311 57.674 57.345 0.030 0.000 1.925 108 W CB 0.934 30.405 29.460 0.019 0.000 1.166 108 W HN 0.343 nan 8.180 nan 0.000 0.605 109 G N 1.610 110.515 108.800 0.175 0.000 2.176 109 G HA2 -0.253 3.709 3.960 0.003 0.000 0.232 109 G HA3 -0.253 3.709 3.960 0.003 0.000 0.232 109 G C 0.435 175.410 174.900 0.126 0.000 0.986 109 G CA -0.529 44.663 45.100 0.153 0.000 0.643 109 G HN 0.099 nan 8.290 nan 0.000 0.522 110 R N 0.364 120.947 120.500 0.138 0.000 2.490 110 R HA 0.532 4.874 4.340 0.003 0.000 0.280 110 R C 0.387 176.726 176.300 0.065 0.000 1.077 110 R CA 0.306 56.467 56.100 0.102 0.000 1.065 110 R CB 1.612 31.986 30.300 0.124 0.000 1.003 110 R HN 0.797 nan 8.270 nan 0.000 0.470 111 V N -1.763 118.179 119.914 0.047 0.000 2.680 111 V HA 0.924 5.046 4.120 0.003 0.000 0.309 111 V C -0.373 175.735 176.094 0.022 0.000 1.052 111 V CA -1.023 61.294 62.300 0.029 0.000 0.908 111 V CB 1.788 33.629 31.823 0.031 0.000 1.001 111 V HN 0.910 nan 8.190 nan 0.000 0.431 112 A N 4.385 127.211 122.820 0.010 0.000 2.449 112 A HA 0.838 5.160 4.320 0.003 0.000 0.302 112 A C -0.887 176.688 177.584 -0.015 0.000 1.048 112 A CA -0.824 51.214 52.037 0.002 0.000 0.708 112 A CB 1.617 20.617 19.000 0.001 0.000 1.274 112 A HN 1.023 nan 8.150 nan 0.000 0.410 113 L N 1.839 123.043 121.223 -0.032 0.000 2.319 113 L HA 0.417 4.759 4.340 0.003 0.000 0.280 113 L C 0.408 177.213 176.870 -0.109 0.000 1.099 113 L CA -0.127 54.662 54.840 -0.085 0.000 0.828 113 L CB 1.114 43.092 42.059 -0.134 0.000 1.150 113 L HN 0.875 nan 8.230 nan 0.000 0.442 114 Q N 4.792 124.525 119.800 -0.112 0.000 2.327 114 Q HA 0.606 4.948 4.340 0.003 0.000 0.270 114 Q C -1.617 174.298 176.000 -0.143 0.000 1.022 114 Q CA -0.599 55.140 55.803 -0.107 0.000 0.773 114 Q CB 1.525 30.228 28.738 -0.058 0.000 1.251 114 Q HN 0.541 nan 8.270 nan 0.000 0.457 115 L N 3.561 124.676 121.223 -0.180 0.000 2.334 115 L HA 0.610 4.952 4.340 0.003 0.000 0.277 115 L C -0.079 176.723 176.870 -0.114 0.000 1.075 115 L CA -0.714 54.004 54.840 -0.202 0.000 0.804 115 L CB 1.038 42.928 42.059 -0.282 0.000 1.174 115 L HN 0.772 nan 8.230 nan 0.000 0.438 116 K N 0.684 121.034 120.400 -0.083 0.000 2.439 116 K HA 0.791 5.113 4.320 0.003 0.000 0.260 116 K C 0.236 176.819 176.600 -0.030 0.000 1.032 116 K CA -0.518 55.742 56.287 -0.046 0.000 0.882 116 K CB 1.515 34.000 32.500 -0.025 0.000 1.420 116 K HN 0.598 nan 8.250 nan 0.000 0.455 117 G N 1.352 110.142 108.800 -0.015 0.000 2.634 117 G HA2 -0.472 3.490 3.960 0.003 0.000 0.309 117 G HA3 -0.472 3.490 3.960 0.003 0.000 0.309 117 G C 0.924 175.826 174.900 0.003 0.000 1.265 117 G CA 1.040 46.139 45.100 -0.002 0.000 0.998 117 G HN 1.009 nan 8.290 nan 0.000 0.551 118 E N -0.218 119.993 120.200 0.018 0.000 2.051 118 E HA -0.076 4.276 4.350 0.003 0.000 0.192 118 E C 2.697 179.339 176.600 0.071 0.000 0.991 118 E CA 2.267 58.691 56.400 0.040 0.000 0.799 118 E CB -0.264 29.460 29.700 0.040 0.000 0.748 118 E HN 0.446 nan 8.360 nan 0.000 0.449 119 V N 1.587 121.543 119.914 0.071 0.000 2.255 119 V HA -0.307 3.815 4.120 0.003 0.000 0.247 119 V C 2.608 178.673 176.094 -0.048 0.000 1.051 119 V CA 2.041 64.407 62.300 0.109 0.000 1.018 119 V CB -0.984 30.900 31.823 0.102 0.000 0.641 119 V HN 0.525 nan 8.190 nan 0.000 0.445 120 A N -0.167 122.608 122.820 -0.075 0.000 1.902 120 A HA -0.133 4.189 4.320 0.003 0.000 0.217 120 A C 2.417 179.949 177.584 -0.087 0.000 1.181 120 A CA 2.252 54.221 52.037 -0.114 0.000 0.623 120 A CB -0.826 18.122 19.000 -0.087 0.000 0.818 120 A HN 0.592 nan 8.150 nan 0.000 0.443 121 A N -0.422 122.379 122.820 -0.032 0.000 1.877 121 A HA -0.126 4.196 4.320 0.003 0.000 0.216 121 A C 2.101 179.693 177.584 0.012 0.000 1.186 121 A CA 1.709 53.741 52.037 -0.007 0.000 0.620 121 A CB -0.317 18.691 19.000 0.013 0.000 0.822 121 A HN 0.377 nan 8.150 nan 0.000 0.443 122 K N -0.714 119.723 120.400 0.061 0.000 2.167 122 K HA -0.005 4.316 4.320 0.003 0.000 0.203 122 K C 1.873 178.562 176.600 0.148 0.000 1.052 122 K CA 0.882 57.266 56.287 0.163 0.000 0.956 122 K CB -0.596 32.092 32.500 0.312 0.000 0.735 122 K HN 0.437 nan 8.250 nan 0.000 0.451 123 L N 1.982 123.093 121.223 -0.187 0.000 2.017 123 L HA -0.222 4.119 4.340 0.003 0.000 0.208 123 L C 2.550 179.300 176.870 -0.199 0.000 1.073 123 L CA 1.872 56.392 54.840 -0.533 0.000 0.745 123 L CB -0.654 40.921 42.059 -0.808 0.000 0.894 123 L HN 0.083 nan 8.230 nan 0.000 0.432 124 Q N 0.223 119.948 119.800 -0.124 0.000 2.045 124 Q HA -0.292 4.050 4.340 0.003 0.000 0.206 124 Q C 2.161 178.157 176.000 -0.007 0.000 0.991 124 Q CA 2.558 58.327 55.803 -0.055 0.000 0.851 124 Q CB -0.376 28.339 28.738 -0.039 0.000 0.911 124 Q HN 0.785 nan 8.270 nan 0.000 0.418 125 E N -0.902 119.310 120.200 0.021 0.000 2.107 125 E HA -0.154 4.198 4.350 0.003 0.000 0.191 125 E C 1.853 178.493 176.600 0.066 0.000 0.982 125 E CA 1.437 57.864 56.400 0.044 0.000 0.809 125 E CB -0.327 29.403 29.700 0.050 0.000 0.756 125 E HN 0.399 nan 8.360 nan 0.000 0.459 126 S N 1.541 117.305 115.700 0.107 0.000 2.371 126 S HA -0.112 4.359 4.470 0.003 0.000 0.224 126 S C 2.113 176.768 174.600 0.091 0.000 1.029 126 S CA 1.134 59.417 58.200 0.138 0.000 0.978 126 S CB -0.533 62.846 63.200 0.298 0.000 0.833 126 S HN 0.641 nan 8.310 nan 0.000 0.466 127 I N -3.665 116.932 120.570 0.045 0.000 4.541 127 I HA 0.584 4.756 4.170 0.003 0.000 0.337 127 I C 0.869 177.015 176.117 0.047 0.000 1.338 127 I CA -0.138 61.173 61.300 0.019 0.000 1.244 127 I CB 0.420 38.332 38.000 -0.148 0.000 1.417 127 I HN 0.497 nan 8.210 nan 0.000 0.501 128 G N 2.211 111.023 108.800 0.019 0.000 2.527 128 G HA2 -0.203 3.759 3.960 0.003 0.000 0.227 128 G HA3 -0.203 3.759 3.960 0.003 0.000 0.227 128 G C -1.095 173.811 174.900 0.010 0.000 1.291 128 G CA -0.003 45.113 45.100 0.027 0.000 0.904 128 G HN 0.360 nan 8.290 nan 0.000 0.577 129 D N 0.978 121.394 120.400 0.027 0.000 2.414 129 D HA 0.450 5.092 4.640 0.003 0.000 0.242 129 D C 0.924 177.249 176.300 0.042 0.000 1.129 129 D CA 0.977 54.989 54.000 0.019 0.000 0.885 129 D CB 1.469 42.281 40.800 0.021 0.000 1.198 129 D HN 1.289 nan 8.370 nan 0.000 0.437 130 V N -0.900 119.027 119.914 0.022 0.000 3.102 130 V HA 0.703 4.825 4.120 0.003 0.000 0.312 130 V C -0.613 175.505 176.094 0.039 0.000 1.135 130 V CA -1.057 61.273 62.300 0.050 0.000 1.022 130 V CB 2.252 34.086 31.823 0.019 0.000 1.056 130 V HN 0.360 nan 8.190 nan 0.000 0.436 131 E N 1.455 121.690 120.200 0.058 0.000 2.199 131 E HA 0.730 5.082 4.350 0.003 0.000 0.265 131 E C -1.585 175.050 176.600 0.057 0.000 0.882 131 E CA -0.444 55.981 56.400 0.043 0.000 0.759 131 E CB 1.781 31.503 29.700 0.037 0.000 1.148 131 E HN 0.841 nan 8.360 nan 0.000 0.412 132 L N 2.807 124.058 121.223 0.046 0.000 2.334 132 L HA 0.905 5.246 4.340 0.003 0.000 0.276 132 L C -0.550 176.349 176.870 0.049 0.000 1.014 132 L CA -1.031 53.847 54.840 0.064 0.000 0.815 132 L CB 1.987 44.083 42.059 0.062 0.000 1.268 132 L HN 0.655 nan 8.230 nan 0.000 0.428 133 A N 3.094 125.949 122.820 0.059 0.000 2.393 133 A HA 0.845 5.167 4.320 0.003 0.000 0.306 133 A C -1.601 176.015 177.584 0.053 0.000 1.050 133 A CA -0.412 51.653 52.037 0.046 0.000 0.724 133 A CB 1.834 20.857 19.000 0.038 0.000 1.248 133 A HN 0.519 nan 8.150 nan 0.000 0.424 134 L N 1.413 122.662 121.223 0.044 0.000 2.388 134 L HA 0.910 5.251 4.340 0.003 0.000 0.264 134 L C -0.352 176.539 176.870 0.034 0.000 0.998 134 L CA 0.078 54.945 54.840 0.046 0.000 0.817 134 L CB 2.236 44.323 42.059 0.046 0.000 1.338 134 L HN 0.797 nan 8.230 nan 0.000 0.414 135 S N 3.490 119.209 115.700 0.031 0.000 2.556 135 S HA 0.850 5.322 4.470 0.003 0.000 0.271 135 S C -1.380 173.230 174.600 0.016 0.000 1.135 135 S CA -0.523 57.690 58.200 0.021 0.000 0.858 135 S CB 1.044 64.252 63.200 0.015 0.000 1.114 135 S HN 0.560 nan 8.310 nan 0.000 0.468 136 I N 2.020 122.592 120.570 0.004 0.000 2.769 136 I HA 0.623 4.795 4.170 0.003 0.000 0.298 136 I C -0.544 175.543 176.117 -0.050 0.000 1.128 136 I CA -0.558 60.738 61.300 -0.007 0.000 1.031 136 I CB 2.361 40.361 38.000 0.000 0.000 1.235 136 I HN 0.548 nan 8.210 nan 0.000 0.423 137 S N 2.926 118.591 115.700 -0.059 0.000 2.541 137 S HA 0.753 5.225 4.470 0.003 0.000 0.271 137 S C -1.659 172.890 174.600 -0.085 0.000 1.133 137 S CA -0.527 57.595 58.200 -0.130 0.000 0.876 137 S CB 1.132 64.297 63.200 -0.058 0.000 1.105 137 S HN 0.779 nan 8.310 nan 0.000 0.470 138 H N 0.438 119.529 119.070 0.036 0.000 2.996 138 H HA 0.889 5.447 4.556 0.004 0.000 0.368 138 H C -1.609 173.749 175.328 0.049 0.000 1.185 138 H CA -0.737 55.336 56.048 0.043 0.000 1.160 138 H CB 1.517 31.291 29.762 0.019 0.000 1.820 138 H HN 0.426 nan 8.280 nan 0.000 0.547 139 D N 0.213 120.756 120.400 0.238 0.000 2.706 139 D HA 0.447 5.089 4.640 0.003 0.000 0.225 139 D C 0.888 177.286 176.300 0.163 0.000 1.241 139 D CA 0.981 55.084 54.000 0.173 0.000 0.784 139 D CB 2.054 42.921 40.800 0.112 0.000 1.521 139 D HN 1.080 nan 8.370 nan 0.000 0.461 140 G N 2.482 111.354 108.800 0.120 0.000 2.583 140 G HA2 -0.296 3.666 3.960 0.003 0.000 0.292 140 G HA3 -0.296 3.666 3.960 0.003 0.000 0.292 140 G C 0.329 175.271 174.900 0.071 0.000 1.203 140 G CA 0.594 45.761 45.100 0.111 0.000 0.987 140 G HN 0.576 nan 8.290 nan 0.000 0.554 141 D N 0.618 121.069 120.400 0.085 0.000 2.358 141 D HA 0.411 5.053 4.640 0.003 0.000 0.224 141 D C -0.197 175.860 176.300 -0.405 0.000 1.123 141 D CA 0.517 54.415 54.000 -0.171 0.000 0.833 141 D CB 0.098 40.764 40.800 -0.224 0.000 0.946 141 D HN 0.324 nan 8.370 nan 0.000 0.505 142 Y N -0.185 120.143 120.300 0.047 0.000 2.524 142 Y HA 0.610 5.165 4.550 0.008 0.000 0.347 142 Y C -0.149 175.795 175.900 0.073 0.000 1.005 142 Y CA -1.318 56.823 58.100 0.068 0.000 1.025 142 Y CB 1.860 40.377 38.460 0.095 0.000 1.275 142 Y HN -0.198 nan 8.280 nan 0.000 0.460 143 A N 1.058 124.002 122.820 0.206 0.000 2.380 143 A HA 0.859 5.181 4.320 0.003 0.000 0.315 143 A C -0.829 176.838 177.584 0.139 0.000 1.101 143 A CA -0.709 51.430 52.037 0.171 0.000 0.771 143 A CB 1.903 20.960 19.000 0.094 0.000 1.287 143 A HN 0.598 nan 8.150 nan 0.000 0.436 144 T N -0.544 114.067 114.554 0.096 0.000 2.916 144 T HA 0.727 5.079 4.350 0.003 0.000 0.305 144 T C -0.986 173.735 174.700 0.034 0.000 1.119 144 T CA 0.318 62.454 62.100 0.060 0.000 1.008 144 T CB 1.398 70.296 68.868 0.050 0.000 1.129 144 T HN 2.002 nan 8.240 nan 0.000 0.480 145 A N 3.574 126.407 122.820 0.021 0.000 2.539 145 A HA 0.851 5.173 4.320 0.003 0.000 0.296 145 A C -1.816 175.780 177.584 0.021 0.000 1.073 145 A CA -0.712 51.336 52.037 0.019 0.000 0.700 145 A CB 1.804 20.815 19.000 0.019 0.000 1.296 145 A HN 0.775 nan 8.150 nan 0.000 0.405 146 L N 1.274 122.513 121.223 0.027 0.000 2.408 146 L HA 0.705 5.046 4.340 0.003 0.000 0.268 146 L C -1.330 175.568 176.870 0.047 0.000 0.986 146 L CA -0.336 54.522 54.840 0.031 0.000 0.820 146 L CB 1.261 43.334 42.059 0.024 0.000 1.303 146 L HN 0.996 nan 8.230 nan 0.000 0.411 147 C N 6.066 125.401 119.300 0.059 0.000 2.408 147 C HA 0.682 5.144 4.460 0.003 0.000 0.321 147 C C -0.648 174.386 174.990 0.073 0.000 1.245 147 C CA -0.704 58.365 59.018 0.084 0.000 1.523 147 C CB 1.055 28.874 27.740 0.132 0.000 2.178 147 C HN 0.764 nan 8.230 nan 0.000 0.488 148 L N 6.611 127.878 121.223 0.073 0.000 2.313 148 L HA 0.740 5.082 4.340 0.003 0.000 0.283 148 L C -0.910 176.015 176.870 0.091 0.000 1.013 148 L CA -0.238 54.645 54.840 0.071 0.000 0.816 148 L CB 1.407 43.498 42.059 0.054 0.000 1.236 148 L HN 0.809 nan 8.230 nan 0.000 0.419 149 L N 5.658 126.945 121.223 0.107 0.000 2.325 149 L HA 0.623 4.965 4.340 0.003 0.000 0.281 149 L C -0.879 176.107 176.870 0.193 0.000 1.004 149 L CA -0.499 54.419 54.840 0.132 0.000 0.823 149 L CB 0.800 42.919 42.059 0.101 0.000 1.236 149 L HN 0.678 nan 8.230 nan 0.000 0.415 150 R N 4.991 125.597 120.500 0.177 0.000 2.445 150 R HA 0.557 4.899 4.340 0.003 0.000 0.308 150 R C -1.576 174.869 176.300 0.242 0.000 0.961 150 R CA -0.537 55.663 56.100 0.167 0.000 0.862 150 R CB 1.993 32.335 30.300 0.070 0.000 1.144 150 R HN 0.683 nan 8.270 nan 0.000 0.447 151 Y N -0.864 119.442 120.300 0.009 0.000 2.705 151 Y HA 0.424 4.973 4.550 -0.001 0.000 0.332 151 Y C -1.352 174.553 175.900 0.008 0.000 1.221 151 Y CA -1.395 56.709 58.100 0.007 0.000 1.059 151 Y CB 1.508 39.974 38.460 0.011 0.000 1.298 151 Y HN 0.318 nan 8.280 nan 0.000 0.459 152 Q N 2.379 122.186 119.800 0.012 0.000 2.348 152 Q HA 0.401 4.743 4.340 0.003 0.000 0.265 152 Q C -0.567 175.431 176.000 -0.002 0.000 0.998 152 Q CA -0.784 54.970 55.803 -0.082 0.000 0.831 152 Q CB 1.185 29.918 28.738 -0.007 0.000 1.251 152 Q HN 0.755 nan 8.270 nan 0.000 0.456 153 R N 0.000 120.433 120.500 -0.111 0.000 2.786 153 R HA 0.000 4.342 4.340 0.003 0.000 0.208 153 R CA 0.000 56.123 56.100 0.038 0.000 0.921 153 R CB 0.000 30.305 30.300 0.008 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535