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 2pf2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANKGFLXXVR KGNLXRXcLX XPcSRXXAFX ALXSLSATDA FWAKYTAcES DATA SEQUENCE ARNPREKLNE cLEGNcAEGV GMNYRGNVSV TRSGIEcQLW RSRYPHKPEI DATA SEQUENCE NSTTHPGADL RENFcRNPDG SITGPWcYTT SPTLRREEcS VPVcGQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.081 52.037 0.074 0.000 0.836 1 A CB 0.000 19.046 19.000 0.077 0.000 0.831 2 N N -0.663 118.064 118.700 0.044 0.000 2.681 2 N HA -0.113 4.627 4.740 -0.000 0.000 0.265 2 N C -0.345 175.187 175.510 0.037 0.000 1.157 2 N CA 1.505 54.574 53.050 0.033 0.000 0.674 2 N CB -1.165 37.338 38.487 0.028 0.000 0.887 2 N HN 0.618 nan 8.380 nan 0.000 0.557 3 K N -0.543 119.883 120.400 0.043 0.000 3.147 3 K HA 0.384 4.704 4.320 -0.000 0.000 0.190 3 K C 0.900 177.538 176.600 0.063 0.000 1.094 3 K CA 0.316 56.632 56.287 0.049 0.000 1.024 3 K CB 0.416 32.945 32.500 0.049 0.000 0.700 3 K HN 0.400 nan 8.250 nan 0.000 0.424 4 G N -0.023 108.822 108.800 0.075 0.000 2.543 4 G HA2 0.346 4.306 3.960 -0.000 0.000 0.202 4 G HA3 0.346 4.306 3.960 -0.000 0.000 0.202 4 G C -1.105 173.923 174.900 0.214 0.000 1.897 4 G CA -0.105 45.069 45.100 0.123 0.000 0.726 4 G HN 0.140 nan 8.290 nan 0.000 0.804 5 F N 0.214 120.168 119.950 0.007 0.000 3.543 5 F HA 0.516 5.042 4.527 -0.000 0.000 0.381 5 F C -0.881 174.922 175.800 0.004 0.000 1.203 5 F CA -0.830 57.173 58.000 0.005 0.000 1.397 5 F CB -0.021 38.982 39.000 0.005 0.000 1.902 5 F HN 0.431 nan 8.300 nan 0.000 0.767 10 R N 0.714 121.206 120.500 -0.013 0.000 2.856 10 R HA 0.645 4.984 4.340 -0.000 0.000 0.258 10 R C -0.233 176.055 176.300 -0.019 0.000 1.066 10 R CA -0.845 55.249 56.100 -0.011 0.000 1.045 10 R CB 1.828 32.126 30.300 -0.003 0.000 1.178 10 R HN 0.085 nan 8.270 nan 0.000 0.499 11 K N 0.842 121.228 120.400 -0.023 0.000 2.416 11 K HA 0.109 4.429 4.320 -0.000 0.000 0.283 11 K C 0.107 176.684 176.600 -0.039 0.000 1.037 11 K CA 0.140 56.406 56.287 -0.035 0.000 0.995 11 K CB 0.571 33.048 32.500 -0.038 0.000 0.938 11 K HN 0.774 nan 8.250 nan 0.000 0.475 12 G N 2.974 111.744 108.800 -0.051 0.000 2.614 12 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.239 12 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.239 12 G C -0.541 174.317 174.900 -0.070 0.000 1.240 12 G CA -0.337 44.730 45.100 -0.056 0.000 0.842 12 G HN 0.805 nan 8.290 nan 0.000 0.584 13 N N 0.348 119.006 118.700 -0.070 0.000 2.308 13 N HA 0.242 4.982 4.740 -0.000 0.000 0.283 13 N C -0.951 174.501 175.510 -0.096 0.000 1.105 13 N CA -0.720 52.284 53.050 -0.077 0.000 0.840 13 N CB 2.452 40.911 38.487 -0.047 0.000 1.633 13 N HN 0.275 nan 8.380 nan 0.000 0.476 23 c N -0.733 118.101 118.600 0.391 0.000 3.171 23 c HA 0.925 5.495 4.570 -0.000 0.000 0.308 23 c C 0.312 174.616 174.090 0.356 0.000 1.334 23 c CA 0.047 56.546 56.329 0.284 0.000 1.473 23 c CB 1.501 44.130 42.510 0.198 0.000 1.866 23 c HN 0.857 nan 8.230 nan 0.000 0.465 24 S N 1.995 117.796 115.700 0.168 0.000 2.669 24 S HA 0.521 4.991 4.470 -0.000 0.000 0.270 24 S C 0.184 174.664 174.600 -0.200 0.000 1.225 24 S CA -0.453 57.775 58.200 0.046 0.000 0.991 24 S CB 0.580 63.780 63.200 -0.001 0.000 0.987 24 S HN 1.074 nan 8.310 nan 0.000 0.552 35 L N 3.338 124.648 121.223 0.144 0.000 2.156 35 L HA 0.223 4.563 4.340 -0.000 0.000 0.208 35 L C 2.365 179.327 176.870 0.153 0.000 1.095 35 L CA 2.453 57.443 54.840 0.249 0.000 0.770 35 L CB -0.615 41.575 42.059 0.219 0.000 0.914 35 L HN 0.947 nan 8.230 nan 0.000 0.439 36 S N -0.155 115.607 115.700 0.102 0.000 2.382 36 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 36 S C 2.061 176.715 174.600 0.090 0.000 1.027 36 S CA 1.085 59.334 58.200 0.081 0.000 0.991 36 S CB -0.457 62.776 63.200 0.055 0.000 0.823 36 S HN 0.654 nan 8.310 nan 0.000 0.469 37 A N 0.050 122.920 122.820 0.082 0.000 2.123 37 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 37 A C 2.178 179.863 177.584 0.169 0.000 1.152 37 A CA 1.400 53.492 52.037 0.092 0.000 0.728 37 A CB -0.824 18.197 19.000 0.035 0.000 0.814 37 A HN 0.592 nan 8.150 nan 0.000 0.464 38 T N 0.120 114.788 114.554 0.189 0.000 2.894 38 T HA -0.068 4.282 4.350 -0.000 0.000 0.258 38 T C 1.386 176.278 174.700 0.320 0.000 1.043 38 T CA 1.199 63.467 62.100 0.280 0.000 1.141 38 T CB -0.261 68.777 68.868 0.283 0.000 0.873 38 T HN 0.415 nan 8.240 nan 0.000 0.449 39 D N 1.857 122.391 120.400 0.223 0.000 2.084 39 D HA -0.034 4.606 4.640 -0.000 0.000 0.194 39 D C 2.449 178.866 176.300 0.195 0.000 0.990 39 D CA 1.382 55.499 54.000 0.194 0.000 0.826 39 D CB -0.589 40.284 40.800 0.121 0.000 0.971 39 D HN 0.364 nan 8.370 nan 0.000 0.453 40 A N 0.719 123.637 122.820 0.163 0.000 1.873 40 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 40 A C 2.142 179.820 177.584 0.157 0.000 1.193 40 A CA 1.390 53.504 52.037 0.129 0.000 0.629 40 A CB -1.074 17.991 19.000 0.107 0.000 0.826 40 A HN 0.224 nan 8.150 nan 0.000 0.447 41 F N -0.871 119.145 119.950 0.110 0.000 2.000 41 F HA -0.191 4.336 4.527 -0.000 0.000 0.295 41 F C 2.272 178.194 175.800 0.203 0.000 1.159 41 F CA 1.873 59.949 58.000 0.127 0.000 1.171 41 F CB -0.875 38.191 39.000 0.110 0.000 0.971 41 F HN 0.505 nan 8.300 nan 0.000 0.479 42 W N 1.156 122.456 121.300 0.001 0.000 2.279 42 W HA -0.387 4.273 4.660 -0.000 0.000 0.298 42 W C 2.089 178.572 176.519 -0.059 0.000 1.228 42 W CA 2.060 59.369 57.345 -0.060 0.000 1.230 42 W CB -0.462 29.041 29.460 0.072 0.000 1.138 42 W HN 0.298 nan 8.180 nan 0.000 0.532 43 A N 1.060 123.850 122.820 -0.049 0.000 1.854 43 A HA -0.229 4.091 4.320 -0.000 0.000 0.214 43 A C 1.801 179.269 177.584 -0.194 0.000 1.192 43 A CA 2.060 54.038 52.037 -0.099 0.000 0.611 43 A CB -0.845 18.156 19.000 0.001 0.000 0.832 43 A HN 0.426 nan 8.150 nan 0.000 0.442 44 K N -1.899 118.390 120.400 -0.185 0.000 2.487 44 K HA 0.042 4.362 4.320 -0.000 0.000 0.192 44 K C 1.429 177.855 176.600 -0.289 0.000 1.027 44 K CA 0.942 57.115 56.287 -0.189 0.000 1.054 44 K CB -0.257 32.179 32.500 -0.107 0.000 0.824 44 K HN 0.552 nan 8.250 nan 0.000 0.510 45 Y N 2.068 121.974 120.300 -0.656 0.000 2.314 45 Y HA -0.073 4.477 4.550 -0.000 0.000 0.294 45 Y C 2.391 177.895 175.900 -0.661 0.000 1.139 45 Y CA 1.580 59.212 58.100 -0.781 0.000 1.162 45 Y CB -0.221 37.469 38.460 -1.283 0.000 1.121 45 Y HN 0.185 nan 8.280 nan 0.000 0.529 46 T N -1.074 113.008 114.554 -0.786 0.000 2.881 46 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 46 T C 1.865 176.304 174.700 -0.435 0.000 1.068 46 T CA 1.078 62.754 62.100 -0.707 0.000 1.131 46 T CB -0.800 67.663 68.868 -0.675 0.000 0.871 46 T HN 0.363 nan 8.240 nan 0.000 0.479 47 A N -0.401 122.215 122.820 -0.340 0.000 2.208 47 A HA 0.282 4.602 4.320 -0.000 0.000 0.209 47 A C 2.081 179.544 177.584 -0.202 0.000 1.161 47 A CA 0.356 52.266 52.037 -0.212 0.000 0.782 47 A CB -0.696 18.218 19.000 -0.144 0.000 0.816 47 A HN 0.650 nan 8.150 nan 0.000 0.477 48 c N -0.978 117.451 118.600 -0.285 0.000 3.000 48 c HA 0.235 4.805 4.570 -0.000 0.000 0.286 48 c C 1.969 175.888 174.090 -0.285 0.000 1.343 48 c CA 0.047 56.230 56.329 -0.245 0.000 1.742 48 c CB -0.935 41.441 42.510 -0.222 0.000 2.200 48 c HN 0.833 nan 8.230 nan 0.000 0.621 49 E N 1.950 121.948 120.200 -0.337 0.000 2.209 49 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 49 E C 1.825 178.314 176.600 -0.186 0.000 0.993 49 E CA 1.749 57.962 56.400 -0.312 0.000 0.819 49 E CB 0.098 29.634 29.700 -0.274 0.000 0.745 49 E HN 0.650 nan 8.360 nan 0.000 0.477 50 S N -1.269 114.345 115.700 -0.143 0.000 2.660 50 S HA 0.394 4.864 4.470 -0.000 0.000 0.227 50 S C 0.724 175.276 174.600 -0.080 0.000 0.948 50 S CA -0.015 58.129 58.200 -0.094 0.000 0.948 50 S CB 1.102 64.257 63.200 -0.076 0.000 0.779 50 S HN 0.325 nan 8.310 nan 0.000 0.487 51 A N 0.536 123.299 122.820 -0.095 0.000 2.592 51 A HA 0.488 4.808 4.320 -0.000 0.000 0.290 51 A C 1.521 179.067 177.584 -0.064 0.000 0.998 51 A CA -0.486 51.509 52.037 -0.069 0.000 0.983 51 A CB 0.063 19.022 19.000 -0.068 0.000 1.240 51 A HN 0.372 nan 8.150 nan 0.000 0.535 52 R N 0.612 121.067 120.500 -0.076 0.000 2.091 52 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 52 R C -0.509 175.778 176.300 -0.023 0.000 1.136 52 R CA 1.778 57.845 56.100 -0.056 0.000 0.959 52 R CB -0.065 30.198 30.300 -0.062 0.000 0.856 52 R HN 0.684 nan 8.270 nan 0.000 0.437 53 N N 0.209 118.896 118.700 -0.021 0.000 2.258 53 N HA 0.278 5.018 4.740 -0.000 0.000 0.299 53 N C -2.688 172.816 175.510 -0.010 0.000 1.047 53 N CA -1.637 51.407 53.050 -0.009 0.000 0.814 53 N CB 1.383 39.867 38.487 -0.005 0.000 1.413 53 N HN -0.167 nan 8.380 nan 0.000 0.478 54 P HA 0.066 nan 4.420 nan 0.000 0.273 54 P C 0.352 177.653 177.300 0.002 0.000 1.258 54 P CA -0.310 62.790 63.100 0.000 0.000 0.802 54 P CB 0.880 32.581 31.700 0.001 0.000 1.040 55 R N 0.227 120.732 120.500 0.009 0.000 2.300 55 R HA -0.018 4.322 4.340 -0.000 0.000 0.199 55 R C 1.609 177.918 176.300 0.016 0.000 0.920 55 R CA 0.814 56.924 56.100 0.017 0.000 1.046 55 R CB -0.516 29.799 30.300 0.025 0.000 0.984 55 R HN 0.433 nan 8.270 nan 0.000 0.493 56 E N 0.908 121.114 120.200 0.010 0.000 2.385 56 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 56 E C 1.110 177.713 176.600 0.005 0.000 1.013 56 E CA 0.735 57.141 56.400 0.009 0.000 0.866 56 E CB 0.156 29.860 29.700 0.007 0.000 0.832 56 E HN 0.400 nan 8.360 nan 0.000 0.500 57 K N 0.168 120.569 120.400 0.002 0.000 2.262 57 K HA -0.004 4.316 4.320 -0.000 0.000 0.200 57 K C 2.192 178.787 176.600 -0.009 0.000 1.049 57 K CA 0.318 56.602 56.287 -0.005 0.000 0.979 57 K CB 0.104 32.598 32.500 -0.010 0.000 0.773 57 K HN 0.105 nan 8.250 nan 0.000 0.474 58 L N 1.421 122.643 121.223 -0.002 0.000 2.102 58 L HA 0.016 4.356 4.340 -0.000 0.000 0.202 58 L C 1.322 178.200 176.870 0.012 0.000 1.076 58 L CA 1.639 56.478 54.840 -0.002 0.000 0.761 58 L CB -0.441 41.624 42.059 0.009 0.000 0.921 58 L HN 0.202 nan 8.230 nan 0.000 0.444 59 N N -0.598 118.115 118.700 0.021 0.000 2.364 59 N HA -0.237 4.503 4.740 -0.000 0.000 0.183 59 N C 1.566 177.084 175.510 0.014 0.000 1.022 59 N CA 1.125 54.191 53.050 0.025 0.000 0.883 59 N CB 0.027 38.530 38.487 0.027 0.000 0.965 59 N HN 0.561 nan 8.380 nan 0.000 0.438 60 E N 0.866 121.070 120.200 0.006 0.000 2.046 60 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 60 E C 2.188 178.788 176.600 -0.001 0.000 0.982 60 E CA 0.735 57.136 56.400 0.003 0.000 0.800 60 E CB -0.090 29.611 29.700 0.002 0.000 0.756 60 E HN 0.297 nan 8.360 nan 0.000 0.449 61 c N 0.462 119.056 118.600 -0.009 0.000 2.450 61 c HA 0.058 4.628 4.570 -0.000 0.000 0.279 61 c C 2.471 176.544 174.090 -0.028 0.000 1.335 61 c CA 0.279 56.596 56.329 -0.020 0.000 1.749 61 c CB -1.060 41.427 42.510 -0.039 0.000 1.963 61 c HN 0.487 nan 8.230 nan 0.000 0.501 62 L N 0.286 121.499 121.223 -0.017 0.000 2.156 62 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 62 L C 2.780 179.647 176.870 -0.005 0.000 1.095 62 L CA 1.282 56.118 54.840 -0.007 0.000 0.770 62 L CB -0.752 41.333 42.059 0.043 0.000 0.914 62 L HN 0.380 nan 8.230 nan 0.000 0.439 63 E N 0.293 120.489 120.200 -0.006 0.000 2.265 63 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 63 E C 1.537 178.105 176.600 -0.054 0.000 0.996 63 E CA 0.759 57.148 56.400 -0.019 0.000 0.832 63 E CB -0.073 29.619 29.700 -0.014 0.000 0.756 63 E HN 0.592 nan 8.360 nan 0.000 0.491 64 G N 1.513 110.282 108.800 -0.051 0.000 2.166 64 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 64 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 64 G C 0.711 175.542 174.900 -0.115 0.000 0.986 64 G CA 0.701 45.745 45.100 -0.094 0.000 0.683 64 G HN 0.336 nan 8.290 nan 0.000 0.527 65 N N -0.384 118.292 118.700 -0.040 0.000 2.494 65 N HA 0.044 4.784 4.740 -0.000 0.000 0.182 65 N C 1.171 176.785 175.510 0.173 0.000 1.076 65 N CA 1.208 54.268 53.050 0.017 0.000 0.908 65 N CB 0.064 38.551 38.487 0.001 0.000 0.967 65 N HN 0.808 nan 8.380 nan 0.000 0.449 66 c N -0.763 117.936 118.600 0.164 0.000 2.707 66 c HA 0.847 5.417 4.570 -0.000 0.000 0.313 66 c C 0.235 174.436 174.090 0.186 0.000 1.209 66 c CA -1.457 54.964 56.329 0.154 0.000 1.635 66 c CB 0.815 43.362 42.510 0.061 0.000 2.206 66 c HN 0.138 nan 8.230 nan 0.000 0.485 67 A N 1.470 124.341 122.820 0.085 0.000 2.362 67 A HA 0.622 4.942 4.320 -0.000 0.000 0.276 67 A C -0.088 177.505 177.584 0.015 0.000 1.153 67 A CA 0.136 52.192 52.037 0.031 0.000 0.813 67 A CB 0.214 19.160 19.000 -0.090 0.000 1.081 67 A HN 1.045 nan 8.150 nan 0.000 0.507 68 E N 2.757 122.967 120.200 0.016 0.000 2.185 68 E HA 0.544 4.894 4.350 -0.000 0.000 0.261 68 E C 0.648 177.239 176.600 -0.015 0.000 0.879 68 E CA 0.415 56.811 56.400 -0.007 0.000 0.756 68 E CB 0.733 30.424 29.700 -0.015 0.000 1.152 68 E HN 1.795 nan 8.360 nan 0.000 0.416 69 G N 2.303 111.092 108.800 -0.018 0.000 2.523 69 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.271 69 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.271 69 G C 0.746 175.640 174.900 -0.010 0.000 1.146 69 G CA -0.124 44.965 45.100 -0.018 0.000 0.961 69 G HN 0.840 nan 8.290 nan 0.000 0.549 70 V N 2.530 122.443 119.914 -0.002 0.000 3.461 70 V HA 0.401 4.521 4.120 -0.000 0.000 0.267 70 V C 2.046 178.155 176.094 0.025 0.000 1.186 70 V CA 2.109 64.417 62.300 0.013 0.000 1.154 70 V CB -0.371 31.462 31.823 0.017 0.000 0.802 70 V HN 2.704 nan 8.190 nan 0.000 0.474 71 G N 0.342 109.154 108.800 0.020 0.000 2.401 71 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.283 71 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.283 71 G C 0.351 175.294 174.900 0.072 0.000 1.117 71 G CA 0.519 45.644 45.100 0.042 0.000 1.051 71 G HN 0.387 nan 8.290 nan 0.000 0.510 72 M N 0.321 119.945 119.600 0.041 0.000 2.509 72 M HA 0.119 4.599 4.480 -0.000 0.000 0.250 72 M C 2.232 178.532 176.300 -0.000 0.000 1.132 72 M CA 1.276 56.590 55.300 0.023 0.000 1.080 72 M CB 0.019 32.620 32.600 0.003 0.000 1.408 72 M HN 0.524 nan 8.290 nan 0.000 0.484 73 N N -0.653 118.052 118.700 0.010 0.000 2.392 73 N HA -0.119 4.621 4.740 -0.000 0.000 0.177 73 N C 0.162 175.682 175.510 0.016 0.000 1.066 73 N CA -0.059 52.982 53.050 -0.016 0.000 0.895 73 N CB -0.330 38.141 38.487 -0.027 0.000 0.988 73 N HN 0.310 nan 8.380 nan 0.000 0.457 74 Y N 1.999 122.265 120.300 -0.057 0.000 2.620 74 Y HA 0.113 4.663 4.550 -0.000 0.000 0.330 74 Y C 0.818 176.680 175.900 -0.063 0.000 1.186 74 Y CA 0.239 58.307 58.100 -0.053 0.000 1.467 74 Y CB 0.535 38.971 38.460 -0.039 0.000 1.262 74 Y HN -0.066 nan 8.280 nan 0.000 0.550 75 R N 3.373 123.420 120.500 -0.756 0.000 2.592 75 R HA 0.305 4.645 4.340 -0.000 0.000 0.439 75 R C 0.164 176.000 176.300 -0.774 0.000 0.995 75 R CA 0.149 55.897 56.100 -0.586 0.000 1.141 75 R CB 0.261 30.380 30.300 -0.302 0.000 1.495 75 R HN 0.858 nan 8.270 nan 0.000 0.579 76 G N -0.327 107.585 108.800 -1.480 0.000 2.562 76 G HA2 0.050 4.010 3.960 -0.000 0.000 0.275 76 G HA3 0.050 4.010 3.960 -0.000 0.000 0.275 76 G C 0.022 174.532 174.900 -0.649 0.000 1.196 76 G CA -0.526 44.036 45.100 -0.897 0.000 0.908 76 G HN 0.201 nan 8.290 nan 0.000 0.524 77 N N -0.379 117.997 118.700 -0.541 0.000 2.455 77 N HA 0.140 4.880 4.740 -0.000 0.000 0.258 77 N C -0.430 174.989 175.510 -0.152 0.000 1.158 77 N CA -0.106 52.432 53.050 -0.854 0.000 0.893 77 N CB 1.033 39.070 38.487 -0.750 0.000 1.173 77 N HN 0.119 nan 8.380 nan 0.000 0.503 78 V N 1.044 121.030 119.914 0.120 0.000 2.439 78 V HA 0.241 4.361 4.120 -0.000 0.000 0.282 78 V C 0.899 177.179 176.094 0.309 0.000 1.039 78 V CA -0.078 62.351 62.300 0.214 0.000 0.913 78 V CB 1.577 33.505 31.823 0.176 0.000 0.983 78 V HN 0.395 nan 8.190 nan 0.000 0.460 79 S N 3.712 119.570 115.700 0.263 0.000 2.733 79 S HA 0.271 4.741 4.470 -0.000 0.000 0.247 79 S C -0.130 174.531 174.600 0.101 0.000 1.043 79 S CA -0.265 58.070 58.200 0.226 0.000 1.066 79 S CB 0.589 63.958 63.200 0.283 0.000 1.045 79 S HN 0.342 nan 8.310 nan 0.000 0.586 80 V N 3.655 123.622 119.914 0.089 0.000 2.483 80 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 80 V C 1.101 177.220 176.094 0.042 0.000 1.035 80 V CA -0.327 62.004 62.300 0.051 0.000 0.896 80 V CB 1.416 33.266 31.823 0.045 0.000 0.986 80 V HN 0.630 nan 8.190 nan 0.000 0.447 81 T N 2.471 117.043 114.554 0.030 0.000 2.619 81 T HA 0.041 4.391 4.350 -0.000 0.000 0.330 81 T C 1.218 175.928 174.700 0.017 0.000 1.037 81 T CA 0.347 62.462 62.100 0.025 0.000 1.005 81 T CB 0.495 69.375 68.868 0.020 0.000 1.084 81 T HN 0.549 nan 8.240 nan 0.000 0.521 82 R N -0.025 120.482 120.500 0.012 0.000 2.075 82 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 82 R C 2.657 178.960 176.300 0.004 0.000 1.126 82 R CA 1.780 57.882 56.100 0.004 0.000 0.963 82 R CB -0.670 29.630 30.300 0.001 0.000 0.858 82 R HN 0.730 nan 8.270 nan 0.000 0.435 83 S N -1.550 114.154 115.700 0.006 0.000 2.496 83 S HA 0.201 4.671 4.470 -0.000 0.000 0.224 83 S C 1.367 175.973 174.600 0.009 0.000 0.996 83 S CA 0.570 58.774 58.200 0.006 0.000 0.927 83 S CB 0.715 63.918 63.200 0.006 0.000 0.774 83 S HN 0.644 nan 8.310 nan 0.000 0.524 84 G N 1.379 110.187 108.800 0.012 0.000 2.238 84 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 84 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 84 G C 0.115 175.026 174.900 0.018 0.000 0.996 84 G CA -0.313 44.797 45.100 0.015 0.000 0.632 84 G HN 0.490 nan 8.290 nan 0.000 0.503 85 I N 2.474 123.055 120.570 0.018 0.000 2.742 85 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 85 I C 0.971 177.100 176.117 0.020 0.000 1.186 85 I CA -0.027 61.285 61.300 0.020 0.000 1.417 85 I CB 0.345 38.359 38.000 0.023 0.000 1.377 85 I HN 0.124 nan 8.210 nan 0.000 0.556 86 E N 4.717 124.928 120.200 0.018 0.000 2.438 86 E HA 0.030 4.380 4.350 -0.000 0.000 0.261 86 E C -0.632 175.967 176.600 -0.002 0.000 1.103 86 E CA 0.006 56.413 56.400 0.012 0.000 0.959 86 E CB 0.880 30.585 29.700 0.008 0.000 0.958 86 E HN 0.584 nan 8.360 nan 0.000 0.447 87 c N 1.873 120.456 118.600 -0.028 0.000 2.365 87 c HA 0.184 4.754 4.570 -0.000 0.000 0.351 87 c C 0.788 174.815 174.090 -0.104 0.000 1.240 87 c CA -0.603 55.674 56.329 -0.086 0.000 2.062 87 c CB 0.774 43.193 42.510 -0.152 0.000 2.387 87 c HN 0.613 nan 8.230 nan 0.000 0.537 88 Q N 1.532 121.274 119.800 -0.096 0.000 2.332 88 Q HA 0.192 4.532 4.340 -0.000 0.000 0.263 88 Q C -0.599 175.294 176.000 -0.179 0.000 0.979 88 Q CA -0.514 55.245 55.803 -0.074 0.000 0.885 88 Q CB 0.491 29.235 28.738 0.011 0.000 1.218 88 Q HN 0.538 nan 8.270 nan 0.000 0.405 89 L N 4.294 125.450 121.223 -0.112 0.000 2.559 89 L HA -0.144 4.196 4.340 -0.000 0.000 0.282 89 L C 0.605 177.452 176.870 -0.040 0.000 1.232 89 L CA 1.076 55.864 54.840 -0.087 0.000 0.885 89 L CB -0.053 41.990 42.059 -0.027 0.000 1.131 89 L HN 0.820 nan 8.230 nan 0.000 0.498 90 W N 2.785 124.085 121.300 0.000 0.000 2.392 90 W HA -0.111 4.549 4.660 -0.000 0.000 0.279 90 W C 2.129 178.648 176.519 -0.000 0.000 1.225 90 W CA 1.073 58.441 57.345 0.038 0.000 1.233 90 W CB -0.236 29.236 29.460 0.020 0.000 1.122 90 W HN 0.637 nan 8.180 nan 0.000 0.561 91 R N 0.102 120.718 120.500 0.192 0.000 2.276 91 R HA 0.115 4.455 4.340 -0.000 0.000 0.196 91 R C 1.281 177.603 176.300 0.037 0.000 0.961 91 R CA 0.599 56.759 56.100 0.099 0.000 1.024 91 R CB -0.439 29.906 30.300 0.076 0.000 0.940 91 R HN -0.059 nan 8.270 nan 0.000 0.480 92 S N 0.495 116.208 115.700 0.022 0.000 2.589 92 S HA 0.097 4.567 4.470 -0.000 0.000 0.265 92 S C 0.590 175.126 174.600 -0.108 0.000 1.342 92 S CA -0.498 57.697 58.200 -0.010 0.000 1.005 92 S CB 1.166 64.371 63.200 0.008 0.000 0.909 92 S HN 0.488 nan 8.310 nan 0.000 0.555 93 R N 0.734 121.095 120.500 -0.233 0.000 2.535 93 R HA 0.254 4.594 4.340 -0.000 0.000 0.323 93 R C -1.252 174.568 176.300 -0.799 0.000 0.979 93 R CA -0.022 55.782 56.100 -0.493 0.000 1.120 93 R CB 0.363 30.347 30.300 -0.528 0.000 1.306 93 R HN 0.716 nan 8.270 nan 0.000 0.540 94 Y N -1.234 119.021 120.300 -0.074 0.000 2.504 94 Y HA 0.345 4.894 4.550 -0.000 0.000 0.344 94 Y C -1.896 173.947 175.900 -0.095 0.000 1.023 94 Y CA -2.523 55.518 58.100 -0.099 0.000 1.020 94 Y CB 1.687 40.097 38.460 -0.082 0.000 1.282 94 Y HN -0.116 nan 8.280 nan 0.000 0.454 95 P HA -0.054 nan 4.420 nan 0.000 0.229 95 P C -0.379 176.639 177.300 -0.470 0.000 1.160 95 P CA 1.470 64.450 63.100 -0.199 0.000 0.777 95 P CB 0.437 31.929 31.700 -0.348 0.000 0.814 96 H N 0.189 119.203 119.070 -0.092 0.000 2.572 96 H HA 0.253 4.809 4.556 -0.000 0.000 0.359 96 H C 0.337 175.479 175.328 -0.311 0.000 1.134 96 H CA -0.899 55.054 56.048 -0.157 0.000 1.187 96 H CB 1.897 31.596 29.762 -0.104 0.000 1.597 96 H HN 0.048 nan 8.280 nan 0.000 0.524 97 K N 2.401 122.700 120.400 -0.167 0.000 2.250 97 K HA 0.321 4.641 4.320 -0.000 0.000 0.280 97 K C -2.761 173.679 176.600 -0.266 0.000 1.098 97 K CA -1.811 54.331 56.287 -0.242 0.000 0.916 97 K CB 0.373 32.749 32.500 -0.206 0.000 1.209 97 K HN 0.155 nan 8.250 nan 0.000 0.461 98 P HA -0.084 nan 4.420 nan 0.000 0.265 98 P C 0.033 177.294 177.300 -0.064 0.000 1.193 98 P CA 0.027 62.842 63.100 -0.474 0.000 0.765 98 P CB 0.828 32.297 31.700 -0.385 0.000 0.823 99 E N 2.566 122.827 120.200 0.101 0.000 2.460 99 E HA 0.079 4.429 4.350 -0.000 0.000 0.200 99 E C 0.217 176.935 176.600 0.196 0.000 1.011 99 E CA 0.232 56.713 56.400 0.135 0.000 0.912 99 E CB 0.082 29.863 29.700 0.137 0.000 0.953 99 E HN 0.391 nan 8.360 nan 0.000 0.494 100 I N 3.076 123.815 120.570 0.282 0.000 2.359 100 I HA 0.217 4.387 4.170 -0.000 0.000 0.294 100 I C -0.458 175.786 176.117 0.212 0.000 0.987 100 I CA -0.376 61.049 61.300 0.207 0.000 1.225 100 I CB 1.012 39.147 38.000 0.224 0.000 1.366 100 I HN 0.084 nan 8.210 nan 0.000 0.466 101 N N 1.948 120.730 118.700 0.138 0.000 3.355 101 N HA 0.140 4.880 4.740 -0.000 0.000 0.238 101 N C -0.110 175.447 175.510 0.078 0.000 1.466 101 N CA -0.735 52.379 53.050 0.106 0.000 0.882 101 N CB 0.521 39.079 38.487 0.118 0.000 1.406 101 N HN 0.209 nan 8.380 nan 0.000 0.500 102 S N -1.024 114.699 115.700 0.038 0.000 2.423 102 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 102 S C 1.328 175.958 174.600 0.049 0.000 1.028 102 S CA 1.981 60.196 58.200 0.024 0.000 1.000 102 S CB -0.552 62.658 63.200 0.016 0.000 0.797 102 S HN 0.757 nan 8.310 nan 0.000 0.487 103 T N 0.428 115.018 114.554 0.061 0.000 3.009 103 T HA 0.021 4.371 4.350 -0.000 0.000 0.258 103 T C 1.949 176.686 174.700 0.062 0.000 1.063 103 T CA 1.164 63.295 62.100 0.052 0.000 1.139 103 T CB -0.263 68.632 68.868 0.045 0.000 0.890 103 T HN 0.393 nan 8.240 nan 0.000 0.471 104 T N 0.118 114.739 114.554 0.112 0.000 2.978 104 T HA 0.057 4.407 4.350 -0.000 0.000 0.262 104 T C 0.242 174.991 174.700 0.081 0.000 1.063 104 T CA 0.614 62.804 62.100 0.150 0.000 1.140 104 T CB -0.039 68.997 68.868 0.279 0.000 0.886 104 T HN 0.435 nan 8.240 nan 0.000 0.470 105 H N 0.021 119.099 119.070 0.014 0.000 2.562 105 H HA 0.193 4.749 4.556 -0.000 0.000 0.230 105 H C -2.227 173.085 175.328 -0.028 0.000 1.415 105 H CA -1.220 54.827 56.048 -0.001 0.000 1.454 105 H CB 1.508 31.264 29.762 -0.011 0.000 1.716 105 H HN 0.203 nan 8.280 nan 0.000 0.538 106 P HA -0.053 nan 4.420 nan 0.000 0.226 106 P C 1.754 179.076 177.300 0.037 0.000 1.153 106 P CA 0.826 63.950 63.100 0.041 0.000 0.777 106 P CB 0.205 31.929 31.700 0.040 0.000 0.794 107 G N 0.001 108.832 108.800 0.051 0.000 2.430 107 G HA2 0.095 4.055 3.960 -0.000 0.000 0.216 107 G HA3 0.095 4.055 3.960 -0.000 0.000 0.216 107 G C 0.798 175.701 174.900 0.004 0.000 1.146 107 G CA 0.505 45.636 45.100 0.052 0.000 0.793 107 G HN 0.465 nan 8.290 nan 0.000 0.537 108 A N 0.299 123.108 122.820 -0.019 0.000 2.386 108 A HA 0.440 4.760 4.320 -0.000 0.000 0.246 108 A C -0.116 177.387 177.584 -0.136 0.000 1.089 108 A CA 0.222 52.198 52.037 -0.100 0.000 0.790 108 A CB 0.360 19.278 19.000 -0.137 0.000 1.042 108 A HN 0.205 nan 8.150 nan 0.000 0.497 109 D N 0.597 120.890 120.400 -0.178 0.000 2.551 109 D HA 0.330 4.970 4.640 -0.000 0.000 0.294 109 D C -0.879 175.295 176.300 -0.209 0.000 1.201 109 D CA -0.415 53.503 54.000 -0.137 0.000 0.941 109 D CB -0.119 40.634 40.800 -0.078 0.000 0.995 109 D HN 0.142 nan 8.370 nan 0.000 0.502 110 L N 3.164 124.161 121.223 -0.378 0.000 2.400 110 L HA 0.264 4.604 4.340 -0.000 0.000 0.262 110 L C 0.698 177.454 176.870 -0.189 0.000 1.309 110 L CA 0.578 54.992 54.840 -0.710 0.000 1.186 110 L CB -1.311 40.253 42.059 -0.825 0.000 1.375 110 L HN 0.280 nan 8.230 nan 0.000 0.433 111 R N 0.428 120.952 120.500 0.040 0.000 2.720 111 R HA 0.471 4.811 4.340 -0.000 0.000 0.272 111 R C 0.446 176.765 176.300 0.030 0.000 0.991 111 R CA -1.018 55.158 56.100 0.127 0.000 1.010 111 R CB 1.380 31.826 30.300 0.244 0.000 1.141 111 R HN 0.207 nan 8.270 nan 0.000 0.494 112 E N 0.934 121.033 120.200 -0.168 0.000 3.464 112 E HA -0.347 4.003 4.350 -0.000 0.000 0.362 112 E C -0.158 176.277 176.600 -0.275 0.000 1.544 112 E CA 2.389 58.514 56.400 -0.458 0.000 1.816 112 E CB -0.528 28.315 29.700 -1.429 0.000 1.767 112 E HN 0.964 nan 8.360 nan 0.000 0.458 113 N N -0.592 117.805 118.700 -0.505 0.000 2.365 113 N HA 0.239 4.979 4.740 -0.000 0.000 0.257 113 N C -0.770 174.652 175.510 -0.147 0.000 1.287 113 N CA -0.415 52.442 53.050 -0.322 0.000 0.882 113 N CB 0.232 38.572 38.487 -0.245 0.000 1.250 113 N HN -0.015 nan 8.380 nan 0.000 0.507 114 F N 1.730 121.781 119.950 0.169 0.000 2.456 114 F HA 0.231 4.758 4.527 -0.000 0.000 0.358 114 F C 1.233 177.228 175.800 0.326 0.000 1.095 114 F CA -1.778 56.347 58.000 0.209 0.000 1.216 114 F CB 0.100 39.213 39.000 0.189 0.000 1.125 114 F HN 0.120 nan 8.300 nan 0.000 0.549 115 c N 4.825 123.683 118.600 0.430 0.000 2.597 115 c HA 0.113 4.683 4.570 -0.000 0.000 0.412 115 c C 1.695 176.003 174.090 0.363 0.000 1.348 115 c CA -0.322 56.199 56.329 0.319 0.000 1.769 115 c CB -0.032 42.605 42.510 0.212 0.000 2.641 115 c HN 0.829 nan 8.230 nan 0.000 0.612 116 R N 0.986 121.559 120.500 0.122 0.000 4.126 116 R HA 0.153 4.493 4.340 -0.000 0.000 0.128 116 R C -0.117 176.098 176.300 -0.142 0.000 0.687 116 R CA 0.020 56.100 56.100 -0.034 0.000 1.049 116 R CB -0.547 29.541 30.300 -0.352 0.000 1.559 116 R HN 0.746 nan 8.270 nan 0.000 0.455 117 N N 0.844 119.288 118.700 -0.428 0.000 2.744 117 N HA -0.065 4.675 4.740 -0.000 0.000 0.263 117 N C -2.384 173.110 175.510 -0.028 0.000 1.150 117 N CA 0.249 53.276 53.050 -0.039 0.000 0.668 117 N CB -0.310 38.257 38.487 0.132 0.000 0.908 117 N HN 0.081 nan 8.380 nan 0.000 0.562 118 P HA -0.011 nan 4.420 nan 0.000 0.219 118 P C 0.912 178.304 177.300 0.153 0.000 1.154 118 P CA 1.212 64.276 63.100 -0.059 0.000 0.826 118 P CB 0.111 31.638 31.700 -0.288 0.000 0.795 119 D N -0.876 119.659 120.400 0.225 0.000 2.305 119 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 119 D C 1.292 177.706 176.300 0.191 0.000 0.974 119 D CA 0.880 55.032 54.000 0.253 0.000 0.871 119 D CB -1.144 39.808 40.800 0.253 0.000 0.947 119 D HN 0.197 nan 8.370 nan 0.000 0.516 120 G N 0.945 109.863 108.800 0.196 0.000 2.291 120 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.271 120 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.271 120 G C 0.181 175.140 174.900 0.098 0.000 1.099 120 G CA 0.353 45.527 45.100 0.123 0.000 0.919 120 G HN 0.821 nan 8.290 nan 0.000 0.496 121 S N -0.688 115.089 115.700 0.129 0.000 2.560 121 S HA 0.385 4.855 4.470 -0.000 0.000 0.284 121 S C 1.850 176.468 174.600 0.031 0.000 1.327 121 S CA 0.154 58.368 58.200 0.025 0.000 1.055 121 S CB 0.689 63.827 63.200 -0.103 0.000 0.868 121 S HN 1.587 nan 8.310 nan 0.000 0.506 122 I N 0.879 121.448 120.570 -0.003 0.000 3.083 122 I HA 0.042 4.212 4.170 -0.000 0.000 0.273 122 I C 1.552 177.669 176.117 -0.001 0.000 1.297 122 I CA 1.058 62.358 61.300 -0.000 0.000 1.452 122 I CB -1.220 36.774 38.000 -0.010 0.000 1.078 122 I HN 0.774 nan 8.210 nan 0.000 0.484 123 T N -1.480 113.072 114.554 -0.003 0.000 3.163 123 T HA 0.655 5.005 4.350 -0.000 0.000 0.252 123 T C 0.970 175.691 174.700 0.034 0.000 1.056 123 T CA 0.007 62.107 62.100 -0.000 0.000 0.947 123 T CB -0.730 68.124 68.868 -0.024 0.000 1.016 123 T HN 0.928 nan 8.240 nan 0.000 0.554 124 G N 2.414 111.255 108.800 0.069 0.000 2.681 124 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.220 124 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.220 124 G C -2.950 172.077 174.900 0.212 0.000 1.353 124 G CA -0.828 44.329 45.100 0.095 0.000 0.872 124 G HN 0.381 nan 8.290 nan 0.000 0.557 125 P HA 0.297 nan 4.420 nan 0.000 0.267 125 P C 0.169 177.574 177.300 0.176 0.000 1.205 125 P CA 0.565 63.717 63.100 0.087 0.000 0.765 125 P CB 0.128 31.789 31.700 -0.064 0.000 0.828 126 W N 2.934 124.271 121.300 0.061 0.000 3.505 126 W HA 0.700 5.360 4.660 0.000 0.000 0.338 126 W C -1.108 175.464 176.519 0.089 0.000 1.159 126 W CA -0.871 56.485 57.345 0.018 0.000 0.981 126 W CB 0.486 29.913 29.460 -0.055 0.000 1.575 126 W HN 0.667 nan 8.180 nan 0.000 0.608 127 c N -1.374 117.332 118.600 0.176 0.000 3.231 127 c HA 0.593 5.163 4.570 -0.000 0.000 0.343 127 c C -1.409 172.549 174.090 -0.219 0.000 1.349 127 c CA -1.169 54.913 56.329 -0.412 0.000 1.209 127 c CB 0.506 42.777 42.510 -0.398 0.000 1.475 127 c HN 0.672 nan 8.230 nan 0.000 0.460 128 Y N 1.719 121.853 120.300 -0.277 0.000 2.299 128 Y HA 0.560 5.110 4.550 -0.000 0.000 0.326 128 Y C 1.544 177.388 175.900 -0.093 0.000 1.164 128 Y CA 0.658 58.700 58.100 -0.096 0.000 1.234 128 Y CB 1.144 39.572 38.460 -0.055 0.000 1.219 128 Y HN 0.922 nan 8.280 nan 0.000 0.497 129 T N -3.178 111.448 114.554 0.120 0.000 2.912 129 T HA 0.229 4.578 4.350 -0.000 0.000 0.280 129 T C 1.122 175.947 174.700 0.209 0.000 0.989 129 T CA -0.134 62.030 62.100 0.107 0.000 0.995 129 T CB 1.322 70.228 68.868 0.065 0.000 1.077 129 T HN 0.744 nan 8.240 nan 0.000 0.531 130 T N -1.736 112.886 114.554 0.114 0.000 2.978 130 T HA 0.072 4.422 4.350 -0.000 0.000 0.262 130 T C 1.351 176.107 174.700 0.093 0.000 1.063 130 T CA 0.576 62.728 62.100 0.086 0.000 1.140 130 T CB -0.562 68.328 68.868 0.038 0.000 0.886 130 T HN 0.772 nan 8.240 nan 0.000 0.470 131 S N 3.463 119.228 115.700 0.109 0.000 2.596 131 S HA 0.103 4.573 4.470 -0.000 0.000 0.298 131 S C -1.239 173.461 174.600 0.167 0.000 1.255 131 S CA -1.183 57.079 58.200 0.103 0.000 1.083 131 S CB 0.697 63.949 63.200 0.087 0.000 0.837 131 S HN 0.137 nan 8.310 nan 0.000 0.499 132 P HA -0.106 nan 4.420 nan 0.000 0.216 132 P C 1.397 178.786 177.300 0.148 0.000 1.150 132 P CA 1.611 64.716 63.100 0.009 0.000 0.843 132 P CB -0.468 31.216 31.700 -0.026 0.000 0.787 133 T N -2.998 111.635 114.554 0.131 0.000 3.023 133 T HA 0.043 4.392 4.350 -0.000 0.000 0.266 133 T C 0.919 175.690 174.700 0.117 0.000 1.093 133 T CA 0.246 62.418 62.100 0.119 0.000 1.129 133 T CB -0.260 68.644 68.868 0.061 0.000 0.899 133 T HN 0.003 nan 8.240 nan 0.000 0.491 134 L N 2.744 124.039 121.223 0.121 0.000 2.324 134 L HA 0.484 4.824 4.340 -0.000 0.000 0.274 134 L C 1.207 178.011 176.870 -0.110 0.000 1.012 134 L CA -0.563 54.287 54.840 0.017 0.000 0.859 134 L CB 1.369 43.440 42.059 0.020 0.000 1.224 134 L HN 0.124 nan 8.230 nan 0.000 0.429 135 R N 5.006 125.289 120.500 -0.361 0.000 2.082 135 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 135 R C 0.053 176.148 176.300 -0.341 0.000 1.140 135 R CA 1.021 56.569 56.100 -0.920 0.000 0.920 135 R CB 0.296 30.302 30.300 -0.491 0.000 0.828 135 R HN 0.621 nan 8.270 nan 0.000 0.430 136 R N -0.321 120.045 120.500 -0.223 0.000 2.873 136 R HA 0.435 4.775 4.340 -0.000 0.000 0.264 136 R C -0.917 175.296 176.300 -0.146 0.000 1.026 136 R CA -0.747 55.223 56.100 -0.217 0.000 1.002 136 R CB 1.772 31.794 30.300 -0.464 0.000 1.174 136 R HN 0.230 nan 8.270 nan 0.000 0.488 137 E N 1.199 121.360 120.200 -0.065 0.000 2.431 137 E HA 0.007 4.357 4.350 -0.000 0.000 0.287 137 E C -1.563 175.079 176.600 0.071 0.000 1.032 137 E CA -0.406 55.979 56.400 -0.024 0.000 0.839 137 E CB 2.166 31.858 29.700 -0.014 0.000 1.218 137 E HN 0.695 nan 8.360 nan 0.000 0.424 138 E N 2.047 122.276 120.200 0.048 0.000 2.418 138 E HA 0.151 4.501 4.350 -0.000 0.000 0.261 138 E C -0.874 175.763 176.600 0.062 0.000 1.070 138 E CA 0.008 56.460 56.400 0.088 0.000 0.931 138 E CB 0.616 30.334 29.700 0.032 0.000 0.954 138 E HN 0.358 nan 8.360 nan 0.000 0.439 139 c N 2.185 120.819 118.600 0.056 0.000 2.562 139 c HA 0.465 5.035 4.570 -0.000 0.000 0.332 139 c C -0.346 173.719 174.090 -0.041 0.000 1.201 139 c CA -0.689 55.647 56.329 0.012 0.000 1.803 139 c CB 1.360 43.878 42.510 0.013 0.000 2.328 139 c HN 0.788 nan 8.230 nan 0.000 0.500 140 S N 1.113 116.785 115.700 -0.048 0.000 2.466 140 S HA 0.609 5.079 4.470 -0.000 0.000 0.313 140 S C -0.771 173.766 174.600 -0.105 0.000 1.078 140 S CA -0.441 57.720 58.200 -0.064 0.000 1.115 140 S CB 0.129 63.309 63.200 -0.034 0.000 1.006 140 S HN 0.503 nan 8.310 nan 0.000 0.487 141 V N 4.006 123.811 119.914 -0.182 0.000 2.628 141 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 141 V C -2.249 173.743 176.094 -0.170 0.000 1.045 141 V CA -2.171 59.968 62.300 -0.267 0.000 0.905 141 V CB 1.665 33.060 31.823 -0.714 0.000 0.997 141 V HN 0.655 nan 8.190 nan 0.000 0.436 142 P HA 0.099 nan 4.420 nan 0.000 0.264 142 P C -0.638 176.639 177.300 -0.038 0.000 1.193 142 P CA 0.122 63.198 63.100 -0.041 0.000 0.763 142 P CB 0.222 31.922 31.700 0.000 0.000 0.810 143 V N 3.579 123.474 119.914 -0.031 0.000 2.498 143 V HA 0.075 4.195 4.120 -0.000 0.000 0.279 143 V C 0.763 176.854 176.094 -0.005 0.000 1.048 143 V CA -0.718 61.569 62.300 -0.022 0.000 0.967 143 V CB 0.707 32.515 31.823 -0.026 0.000 0.988 143 V HN 0.670 nan 8.190 nan 0.000 0.473 144 c N 5.487 124.087 118.600 0.001 0.000 2.519 144 c HA 0.496 5.066 4.570 -0.000 0.000 0.402 144 c C 1.419 175.507 174.090 -0.003 0.000 1.475 144 c CA 1.396 57.727 56.329 0.004 0.000 1.504 144 c CB -1.918 40.593 42.510 0.002 0.000 2.454 144 c HN 1.355 nan 8.230 nan 0.000 0.615 145 G N 2.252 111.052 108.800 -0.001 0.000 2.055 145 G HA2 0.528 4.488 3.960 -0.000 0.000 0.160 145 G HA3 0.528 4.488 3.960 -0.000 0.000 0.160 145 G C -0.814 174.085 174.900 -0.002 0.000 1.087 145 G CA 0.595 45.693 45.100 -0.004 0.000 1.269 145 G HN 1.562 nan 8.290 nan 0.000 0.461 146 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 nan 55.803 nan 0.000 1.022 146 Q CB 0.000 nan 28.738 nan 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481