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 1lsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 1 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 2 V N 5.149 125.052 119.914 -0.019 0.000 2.348 2 V HA 0.456 nan 4.120 nan 0.000 0.270 2 V C -0.489 175.603 176.094 -0.003 0.000 1.037 2 V CA -0.594 61.749 62.300 0.071 0.000 0.872 2 V CB -0.642 31.228 31.823 0.078 0.000 1.002 2 V HN 0.307 8.469 8.190 -0.048 0.000 0.464 3 F N 8.441 128.423 119.950 0.053 0.000 2.418 3 F HA -0.035 nan 4.527 nan 0.000 0.341 3 F C 0.679 176.429 175.800 -0.084 0.000 1.120 3 F CA 0.877 58.850 58.000 -0.045 0.000 1.232 3 F CB 1.239 40.153 39.000 -0.143 0.000 1.175 3 F HN 0.476 9.058 8.300 0.470 0.000 0.569 4 G N 1.230 110.059 108.800 0.049 0.000 2.476 4 G HA2 0.208 nan 3.960 nan 0.000 0.269 4 G HA3 0.208 nan 3.960 nan 0.000 0.269 4 G C -0.536 174.238 174.900 -0.211 0.000 1.195 4 G CA -1.042 44.047 45.100 -0.019 0.000 0.843 4 G HN -0.071 8.480 8.290 0.018 -0.250 0.545 5 R N 1.275 121.635 120.500 -0.232 0.000 2.103 5 R HA -0.361 nan 4.340 nan 0.000 0.234 5 R C 1.802 178.000 176.300 -0.171 0.000 1.132 5 R CA 3.754 59.666 56.100 -0.314 0.000 0.925 5 R CB -0.032 30.298 30.300 0.048 0.000 0.842 5 R HN 0.466 8.704 8.270 -0.053 0.000 0.430 6 c N -3.052 115.518 118.600 -0.050 0.000 2.435 6 c HA -0.147 nan 4.570 nan 0.000 0.279 6 c C 2.297 176.378 174.090 -0.015 0.000 1.321 6 c CA 2.462 58.780 56.329 -0.019 0.000 1.752 6 c CB -1.489 41.024 42.510 0.005 0.000 1.959 6 c HN 0.437 8.654 8.230 -0.022 0.000 0.500 7 E N 0.918 121.121 120.200 0.005 0.000 2.051 7 E HA -0.297 nan 4.350 nan 0.000 0.192 7 E C 1.802 178.470 176.600 0.112 0.000 0.991 7 E CA 2.906 59.354 56.400 0.081 0.000 0.799 7 E CB -0.292 29.478 29.700 0.117 0.000 0.748 7 E HN -0.509 7.847 8.360 -0.006 0.000 0.449 8 L N -0.413 120.808 121.223 -0.003 0.000 2.056 8 L HA -0.281 nan 4.340 nan 0.000 0.207 8 L C 1.480 178.211 176.870 -0.232 0.000 1.078 8 L CA 3.025 57.670 54.840 -0.324 0.000 0.749 8 L CB -0.354 41.342 42.059 -0.604 0.000 0.901 8 L HN -0.029 8.173 8.230 -0.046 0.000 0.433 9 A N -1.277 121.454 122.820 -0.148 0.000 1.917 9 A HA -0.476 nan 4.320 nan 0.000 0.219 9 A C 1.838 179.395 177.584 -0.045 0.000 1.182 9 A CA 3.318 55.315 52.037 -0.067 0.000 0.633 9 A CB -1.138 17.856 19.000 -0.010 0.000 0.819 9 A HN 0.176 8.225 8.150 -0.167 0.000 0.448 10 A N -2.684 120.118 122.820 -0.029 0.000 1.898 10 A HA -0.266 nan 4.320 nan 0.000 0.216 10 A C 1.798 179.373 177.584 -0.015 0.000 1.181 10 A CA 2.804 54.834 52.037 -0.013 0.000 0.620 10 A CB -0.650 18.353 19.000 0.005 0.000 0.819 10 A HN -0.074 8.060 8.150 -0.026 0.000 0.442 11 A N -1.255 121.560 122.820 -0.009 0.000 1.933 11 A HA -0.307 nan 4.320 nan 0.000 0.218 11 A C 2.291 179.905 177.584 0.050 0.000 1.175 11 A CA 3.005 55.063 52.037 0.035 0.000 0.628 11 A CB -0.772 18.242 19.000 0.023 0.000 0.814 11 A HN -0.292 7.850 8.150 -0.013 0.000 0.444 12 M N -1.490 118.056 119.600 -0.090 0.000 2.132 12 M HA -0.453 nan 4.480 nan 0.000 0.263 12 M C 1.951 178.188 176.300 -0.104 0.000 1.065 12 M CA 4.072 59.283 55.300 -0.147 0.000 1.122 12 M CB -0.057 32.421 32.600 -0.203 0.000 1.365 12 M HN 0.234 8.443 8.290 -0.135 0.000 0.411 13 K N -0.338 120.024 120.400 -0.064 0.000 2.002 13 K HA -0.371 nan 4.320 nan 0.000 0.209 13 K C 2.527 179.094 176.600 -0.056 0.000 1.048 13 K CA 3.524 59.784 56.287 -0.046 0.000 0.930 13 K CB -0.215 32.272 32.500 -0.022 0.000 0.714 13 K HN -0.133 8.082 8.250 -0.057 0.000 0.438 14 R N -1.694 118.763 120.500 -0.072 0.000 2.120 14 R HA -0.237 nan 4.340 nan 0.000 0.234 14 R C 2.027 178.199 176.300 -0.213 0.000 1.123 14 R CA 2.503 58.517 56.100 -0.144 0.000 0.975 14 R CB 0.051 30.238 30.300 -0.188 0.000 0.866 14 R HN -0.242 7.995 8.270 -0.054 0.000 0.446 15 H N -3.454 115.542 119.070 -0.124 0.000 2.555 15 H HA 0.100 nan 4.556 nan 0.000 0.283 15 H C -0.542 174.672 175.328 -0.189 0.000 1.037 15 H CA 0.126 56.081 56.048 -0.154 0.000 1.169 15 H CB -0.531 29.115 29.762 -0.193 0.000 1.375 15 H HN -0.645 7.531 8.280 0.012 0.111 0.582 16 G N -0.813 107.945 108.800 -0.070 0.000 2.143 16 G HA2 -0.368 nan 3.960 nan 0.000 0.248 16 G HA3 -0.368 nan 3.960 nan 0.000 0.248 16 G C -0.092 174.740 174.900 -0.114 0.000 0.991 16 G CA 0.929 45.989 45.100 -0.065 0.000 0.689 16 G HN -0.087 7.983 8.290 -0.066 0.180 0.522 17 L N -1.550 119.531 121.223 -0.236 0.000 2.446 17 L HA 0.081 nan 4.340 nan 0.000 0.219 17 L C -0.093 176.700 176.870 -0.129 0.000 1.116 17 L CA 0.813 55.399 54.840 -0.423 0.000 0.844 17 L CB 0.376 41.945 42.059 -0.817 0.000 0.970 17 L HN -0.474 7.582 8.230 -0.216 0.044 0.457 18 D N -1.141 119.260 120.400 0.002 0.000 2.401 18 D HA -0.176 nan 4.640 nan 0.000 0.254 18 D C 0.358 176.758 176.300 0.167 0.000 1.192 18 D CA 1.545 55.617 54.000 0.121 0.000 0.885 18 D CB -0.030 40.817 40.800 0.078 0.000 1.147 18 D HN -0.252 8.095 8.370 -0.039 0.000 0.478 19 N N 2.077 120.921 118.700 0.240 0.000 2.778 19 N HA -0.514 nan 4.740 nan 0.000 0.249 19 N C -0.971 174.679 175.510 0.235 0.000 1.069 19 N CA 1.657 54.832 53.050 0.208 0.000 0.831 19 N CB -0.675 37.879 38.487 0.112 0.000 1.142 19 N HN 0.228 8.794 8.380 0.310 0.000 0.573 20 Y N 2.483 122.907 120.300 0.207 0.000 2.569 20 Y HA -0.294 nan 4.550 nan 0.000 0.332 20 Y C 0.336 176.420 175.900 0.308 0.000 1.120 20 Y CA 2.001 60.208 58.100 0.178 0.000 1.416 20 Y CB 0.247 38.748 38.460 0.069 0.000 1.210 20 Y HN -0.513 7.890 8.280 0.448 0.146 0.528 21 R N 7.513 127.847 120.500 -0.276 0.000 3.641 21 R HA -0.465 nan 4.340 nan 0.000 0.286 21 R C -0.414 175.898 176.300 0.021 0.000 1.153 21 R CA 0.772 56.798 56.100 -0.125 0.000 0.775 21 R CB -2.076 28.224 30.300 -0.000 0.000 1.215 21 R HN 0.907 8.847 8.270 -0.551 0.000 0.474 22 G N -6.213 102.578 108.800 -0.014 0.000 2.179 22 G HA2 -0.399 nan 3.960 nan 0.000 0.260 22 G HA3 -0.399 nan 3.960 nan 0.000 0.260 22 G C -0.657 174.143 174.900 -0.167 0.000 0.977 22 G CA 0.192 45.220 45.100 -0.119 0.000 0.641 22 G HN -0.026 8.242 8.290 -0.005 0.019 0.533 23 Y N 1.945 122.302 120.300 0.095 0.000 2.404 23 Y HA 0.038 nan 4.550 nan 0.000 0.344 23 Y C -0.446 175.558 175.900 0.174 0.000 0.970 23 Y CA -2.115 56.017 58.100 0.054 0.000 1.180 23 Y CB -0.075 38.287 38.460 -0.164 0.000 1.138 23 Y HN -0.503 7.868 8.280 0.431 0.168 0.510 24 S N 3.206 119.044 115.700 0.231 0.000 2.566 24 S HA -0.136 nan 4.470 nan 0.000 0.280 24 S C -0.109 174.667 174.600 0.292 0.000 1.343 24 S CA 0.582 58.915 58.200 0.222 0.000 1.036 24 S CB 0.644 63.938 63.200 0.157 0.000 0.866 24 S HN 0.370 8.770 8.310 0.150 0.000 0.526 25 L N 2.318 123.700 121.223 0.266 0.000 2.506 25 L HA -0.294 nan 4.340 nan 0.000 0.281 25 L C 0.861 177.869 176.870 0.229 0.000 1.228 25 L CA 2.016 57.015 54.840 0.265 0.000 0.850 25 L CB 0.209 42.362 42.059 0.156 0.000 1.110 25 L HN -0.092 8.540 8.230 0.205 -0.279 0.496 26 G N 4.003 112.933 108.800 0.216 0.000 2.475 26 G HA2 -0.461 nan 3.960 nan 0.000 0.209 26 G HA3 -0.461 nan 3.960 nan 0.000 0.209 26 G C 1.051 176.053 174.900 0.170 0.000 1.127 26 G CA 1.163 46.400 45.100 0.227 0.000 0.681 26 G HN 0.467 8.927 8.290 0.208 -0.046 0.517 27 N N 3.321 122.109 118.700 0.146 0.000 2.084 27 N HA -0.240 nan 4.740 nan 0.000 0.190 27 N C 1.522 176.922 175.510 -0.183 0.000 1.030 27 N CA 3.738 56.829 53.050 0.068 0.000 0.849 27 N CB 0.109 38.560 38.487 -0.060 0.000 1.012 27 N HN -0.288 8.160 8.380 0.180 0.040 0.423 28 W N -2.183 119.052 121.300 -0.108 0.000 2.381 28 W HA -0.241 nan 4.660 nan 0.000 0.301 28 W C 1.956 178.345 176.519 -0.215 0.000 1.205 28 W CA 4.520 61.715 57.345 -0.250 0.000 1.285 28 W CB -0.212 29.105 29.460 -0.238 0.000 1.133 28 W HN -0.687 7.482 8.180 -0.018 0.000 0.521 29 V N -0.744 119.207 119.914 0.063 0.000 2.427 29 V HA -0.463 nan 4.120 nan 0.000 0.248 29 V C 1.751 177.687 176.094 -0.263 0.000 1.051 29 V CA 4.348 66.646 62.300 -0.003 0.000 1.048 29 V CB -0.876 30.997 31.823 0.083 0.000 0.666 29 V HN -0.414 7.961 8.190 0.129 -0.108 0.456 30 c N -0.037 118.249 118.600 -0.524 0.000 2.413 30 c HA -0.426 nan 4.570 nan 0.000 0.276 30 c C 1.541 175.321 174.090 -0.517 0.000 1.248 30 c CA 3.949 59.690 56.329 -0.981 0.000 1.742 30 c CB -2.392 39.765 42.510 -0.589 0.000 2.017 30 c HN 0.014 7.950 8.230 -0.297 0.115 0.481 31 A N -0.489 122.204 122.820 -0.211 0.000 1.877 31 A HA -0.369 nan 4.320 nan 0.000 0.216 31 A C 1.679 179.141 177.584 -0.204 0.000 1.186 31 A CA 3.297 55.248 52.037 -0.143 0.000 0.620 31 A CB -0.799 17.997 19.000 -0.341 0.000 0.822 31 A HN 0.084 8.135 8.150 -0.165 0.000 0.443 32 A N -1.927 120.774 122.820 -0.199 0.000 1.902 32 A HA -0.340 nan 4.320 nan 0.000 0.217 32 A C 1.938 179.339 177.584 -0.306 0.000 1.181 32 A CA 3.021 54.987 52.037 -0.118 0.000 0.623 32 A CB -0.753 18.281 19.000 0.057 0.000 0.818 32 A HN -0.090 7.956 8.150 -0.174 0.000 0.443 33 K N -0.182 119.810 120.400 -0.681 0.000 2.020 33 K HA -0.304 nan 4.320 nan 0.000 0.212 33 K C 2.476 178.564 176.600 -0.852 0.000 1.050 33 K CA 2.585 58.060 56.287 -1.352 0.000 0.929 33 K CB -0.233 31.251 32.500 -1.694 0.000 0.714 33 K HN -0.270 7.685 8.250 -0.491 0.000 0.443 34 F N -3.947 115.791 119.950 -0.354 0.000 2.512 34 F HA -0.063 nan 4.527 nan 0.000 0.296 34 F C 1.679 177.409 175.800 -0.117 0.000 1.110 34 F CA 1.766 59.648 58.000 -0.196 0.000 1.446 34 F CB -0.158 38.755 39.000 -0.145 0.000 1.092 34 F HN -0.383 7.508 8.300 -0.681 0.000 0.554 35 E N -2.255 117.958 120.200 0.022 0.000 2.051 35 E HA -0.113 nan 4.350 nan 0.000 0.189 35 E C 1.362 177.976 176.600 0.024 0.000 0.979 35 E CA 2.172 58.607 56.400 0.059 0.000 0.803 35 E CB 0.772 30.520 29.700 0.081 0.000 0.761 35 E HN -0.035 8.290 8.360 -0.058 0.000 0.451 36 S N -5.379 110.300 115.700 -0.034 0.000 2.687 36 S HA 0.070 nan 4.470 nan 0.000 0.247 36 S C 0.094 174.661 174.600 -0.055 0.000 1.050 36 S CA 0.052 58.243 58.200 -0.014 0.000 1.063 36 S CB 2.723 65.942 63.200 0.032 0.000 1.039 36 S HN -0.271 7.984 8.310 -0.092 0.000 0.580 37 N N 3.088 121.670 118.700 -0.196 0.000 2.740 37 N HA -0.319 nan 4.740 nan 0.000 0.248 37 N C -0.878 174.530 175.510 -0.169 0.000 1.062 37 N CA 1.274 54.138 53.050 -0.310 0.000 0.704 37 N CB -0.956 37.456 38.487 -0.125 0.000 0.968 37 N HN -0.284 7.954 8.380 -0.236 0.000 0.547 38 F N -9.918 110.025 119.950 -0.012 0.000 3.069 38 F HA -0.533 nan 4.527 nan 0.000 0.285 38 F C -1.417 174.461 175.800 0.130 0.000 0.827 38 F CA 0.740 58.767 58.000 0.045 0.000 1.108 38 F CB -2.951 36.101 39.000 0.086 0.000 1.252 38 F HN -0.331 7.773 8.300 -0.300 0.015 0.483 39 N N -0.175 118.658 118.700 0.221 0.000 2.426 39 N HA 0.308 nan 4.740 nan 0.000 0.257 39 N C 1.367 176.975 175.510 0.164 0.000 1.002 39 N CA -1.027 52.130 53.050 0.178 0.000 0.942 39 N CB 1.521 40.071 38.487 0.105 0.000 1.112 39 N HN -0.792 7.505 8.380 0.137 0.165 0.499 40 T N 3.664 118.337 114.554 0.199 0.000 2.881 40 T HA -0.196 nan 4.350 nan 0.000 0.270 40 T C 1.326 176.099 174.700 0.123 0.000 1.068 40 T CA 2.553 64.754 62.100 0.168 0.000 1.131 40 T CB -0.191 68.790 68.868 0.190 0.000 0.871 40 T HN 0.825 9.209 8.240 0.240 0.000 0.479 41 Q N -0.270 119.591 119.800 0.102 0.000 2.365 41 Q HA -0.000 nan 4.340 nan 0.000 0.203 41 Q C -0.621 175.421 176.000 0.071 0.000 0.929 41 Q CA -0.686 55.169 55.803 0.086 0.000 0.948 41 Q CB -0.059 28.718 28.738 0.066 0.000 1.043 41 Q HN -0.448 8.119 8.270 0.102 -0.236 0.505 42 A N 1.027 123.887 122.820 0.067 0.000 2.450 42 A HA 0.049 nan 4.320 nan 0.000 0.255 42 A C -1.653 175.928 177.584 -0.006 0.000 1.096 42 A CA 0.916 52.973 52.037 0.033 0.000 0.778 42 A CB 0.832 19.854 19.000 0.035 0.000 1.031 42 A HN -0.697 7.436 8.150 0.083 0.067 0.494 43 T N -1.111 113.409 114.554 -0.057 0.000 2.876 43 T HA 0.543 nan 4.350 nan 0.000 0.289 43 T C -1.160 173.453 174.700 -0.146 0.000 1.014 43 T CA -2.068 59.926 62.100 -0.178 0.000 0.986 43 T CB 2.006 70.741 68.868 -0.222 0.000 1.021 43 T HN 0.051 8.271 8.240 -0.033 0.000 0.458 44 N N 2.915 121.503 118.700 -0.186 0.000 2.454 44 N HA 0.250 nan 4.740 nan 0.000 0.291 44 N C -1.680 173.758 175.510 -0.121 0.000 1.079 44 N CA 0.287 53.271 53.050 -0.111 0.000 0.893 44 N CB 4.383 42.836 38.487 -0.056 0.000 1.512 44 N HN 0.321 8.529 8.380 -0.287 0.000 0.497 45 R N 3.402 123.849 120.500 -0.088 0.000 2.389 45 R HA 0.161 nan 4.340 nan 0.000 0.295 45 R C -0.678 175.599 176.300 -0.039 0.000 1.075 45 R CA -0.362 55.698 56.100 -0.066 0.000 1.005 45 R CB 0.343 30.616 30.300 -0.046 0.000 0.987 45 R HN 0.310 8.537 8.270 -0.073 0.000 0.452 46 N N 5.710 124.392 118.700 -0.031 0.000 2.476 46 N HA 0.319 nan 4.740 nan 0.000 0.275 46 N C 0.936 176.436 175.510 -0.017 0.000 1.190 46 N CA 0.219 53.259 53.050 -0.017 0.000 0.977 46 N CB 1.323 39.803 38.487 -0.011 0.000 1.200 46 N HN 0.385 8.637 8.380 -0.036 0.106 0.515 47 T N -3.472 111.076 114.554 -0.010 0.000 2.788 47 T HA -0.284 nan 4.350 nan 0.000 0.268 47 T C 0.379 175.069 174.700 -0.017 0.000 1.044 47 T CA 2.511 64.604 62.100 -0.011 0.000 1.139 47 T CB -0.698 68.167 68.868 -0.005 0.000 0.867 47 T HN 0.395 8.632 8.240 -0.005 0.000 0.454 48 D N 0.487 120.873 120.400 -0.023 0.000 2.392 48 D HA -0.085 nan 4.640 nan 0.000 0.228 48 D C 1.183 177.455 176.300 -0.047 0.000 1.003 48 D CA -0.483 53.495 54.000 -0.037 0.000 0.917 48 D CB -1.362 39.406 40.800 -0.053 0.000 0.890 48 D HN -0.345 8.014 8.370 -0.018 0.000 0.532 49 G N -0.062 108.717 108.800 -0.036 0.000 2.217 49 G HA2 -0.415 nan 3.960 nan 0.000 0.246 49 G HA3 -0.415 nan 3.960 nan 0.000 0.246 49 G C -0.336 174.544 174.900 -0.034 0.000 0.990 49 G CA 0.016 45.096 45.100 -0.034 0.000 0.627 49 G HN -0.064 8.019 8.290 -0.029 0.190 0.522 50 S N 1.424 117.094 115.700 -0.049 0.000 2.624 50 S HA 0.312 nan 4.470 nan 0.000 0.263 50 S C -0.885 173.710 174.600 -0.010 0.000 1.287 50 S CA 0.016 58.194 58.200 -0.036 0.000 0.990 50 S CB 1.612 64.761 63.200 -0.085 0.000 0.950 50 S HN -0.291 8.177 8.310 -0.064 -0.196 0.561 51 T N 1.262 115.837 114.554 0.035 0.000 2.912 51 T HA 0.480 nan 4.350 nan 0.000 0.299 51 T C -1.969 172.681 174.700 -0.084 0.000 1.052 51 T CA 0.096 62.151 62.100 -0.074 0.000 0.996 51 T CB 3.033 71.799 68.868 -0.171 0.000 1.070 51 T HN 0.387 8.689 8.240 0.103 0.000 0.465 52 D N 4.268 124.561 120.400 -0.179 0.000 2.177 52 D HA 0.661 nan 4.640 nan 0.000 0.247 52 D C -1.154 174.984 176.300 -0.270 0.000 1.063 52 D CA -1.282 52.677 54.000 -0.068 0.000 0.867 52 D CB 2.309 43.117 40.800 0.013 0.000 1.168 52 D HN 0.670 8.936 8.370 -0.173 0.000 0.445 53 Y N 0.180 120.530 120.300 0.082 0.000 2.391 53 Y HA 0.439 nan 4.550 nan 0.000 0.341 53 Y C -0.122 175.826 175.900 0.079 0.000 0.965 53 Y CA -1.095 57.049 58.100 0.072 0.000 1.067 53 Y CB 2.958 41.457 38.460 0.065 0.000 1.199 53 Y HN 0.233 8.652 8.280 0.328 0.058 0.450 54 G N 3.933 112.848 108.800 0.192 0.000 2.725 54 G HA2 -0.433 nan 3.960 nan 0.000 0.220 54 G HA3 -0.433 nan 3.960 nan 0.000 0.220 54 G C 0.083 175.051 174.900 0.113 0.000 1.357 54 G CA -0.091 45.099 45.100 0.149 0.000 0.866 54 G HN 0.655 9.029 8.290 0.140 0.000 0.548 55 I N 1.260 121.886 120.570 0.093 0.000 2.248 55 I HA -0.334 nan 4.170 nan 0.000 0.248 55 I C 0.409 176.555 176.117 0.048 0.000 1.107 55 I CA 2.864 64.203 61.300 0.066 0.000 1.373 55 I CB 0.490 38.503 38.000 0.021 0.000 1.055 55 I HN 0.437 8.702 8.210 0.093 0.000 0.418 56 L N -3.311 117.959 121.223 0.079 0.000 2.910 56 L HA 0.103 nan 4.340 nan 0.000 0.252 56 L C -1.183 175.884 176.870 0.329 0.000 1.195 56 L CA -1.351 53.570 54.840 0.136 0.000 1.003 56 L CB -0.345 41.781 42.059 0.111 0.000 1.328 56 L HN -0.244 8.021 8.230 0.088 0.018 0.540 57 Q N -3.756 116.179 119.800 0.224 0.000 2.439 57 Q HA -0.485 nan 4.340 nan 0.000 0.325 57 Q C -0.607 175.533 176.000 0.233 0.000 1.372 57 Q CA 1.264 57.191 55.803 0.206 0.000 0.909 57 Q CB -2.829 26.017 28.738 0.181 0.000 1.167 57 Q HN -0.266 7.908 8.270 0.165 0.195 0.418 58 I N -0.751 119.968 120.570 0.249 0.000 2.496 58 I HA -0.126 nan 4.170 nan 0.000 0.285 58 I C -0.352 175.951 176.117 0.309 0.000 1.080 58 I CA 0.258 61.688 61.300 0.216 0.000 1.404 58 I CB 0.675 38.779 38.000 0.172 0.000 1.403 58 I HN -0.330 8.031 8.210 0.251 0.000 0.539 59 N N 7.075 125.980 118.700 0.340 0.000 2.520 59 N HA 0.045 nan 4.740 nan 0.000 0.273 59 N C 0.802 176.497 175.510 0.309 0.000 1.155 59 N CA 0.598 53.846 53.050 0.330 0.000 0.967 59 N CB 1.417 40.088 38.487 0.306 0.000 1.092 59 N HN 0.265 8.830 8.380 0.308 0.000 0.457 60 S N 6.109 121.939 115.700 0.215 0.000 2.522 60 S HA -0.125 nan 4.470 nan 0.000 0.227 60 S C 1.446 175.993 174.600 -0.088 0.000 0.986 60 S CA 2.538 60.801 58.200 0.105 0.000 0.929 60 S CB 0.304 63.603 63.200 0.165 0.000 0.769 60 S HN 0.611 9.076 8.310 0.259 0.000 0.529 61 R N 1.858 122.202 120.500 -0.259 0.000 2.092 61 R HA -0.237 nan 4.340 nan 0.000 0.231 61 R C 1.450 177.269 176.300 -0.801 0.000 1.119 61 R CA 3.810 59.535 56.100 -0.625 0.000 0.970 61 R CB 0.132 29.866 30.300 -0.944 0.000 0.864 61 R HN -0.298 8.086 8.270 -0.180 -0.222 0.440 62 W N -5.363 115.774 121.300 -0.271 0.000 2.871 62 W HA 0.114 nan 4.660 nan 0.000 0.267 62 W C 1.827 177.926 176.519 -0.700 0.000 1.180 62 W CA 0.807 57.766 57.345 -0.644 0.000 1.463 62 W CB 1.257 30.012 29.460 -1.175 0.000 0.966 62 W HN -0.690 7.196 8.180 -0.489 0.000 0.605 63 W N -3.701 117.692 121.300 0.154 0.000 2.873 63 W HA 0.263 nan 4.660 nan 0.000 0.282 63 W C -0.730 175.812 176.519 0.038 0.000 1.118 63 W CA 1.210 58.616 57.345 0.102 0.000 1.480 63 W CB 2.610 32.129 29.460 0.099 0.000 0.954 63 W HN -0.146 8.095 8.180 0.102 0.000 0.591 64 c N -4.903 113.798 118.600 0.168 0.000 2.994 64 c HA 0.622 nan 4.570 nan 0.000 0.304 64 c C -2.509 171.563 174.090 -0.030 0.000 1.273 64 c CA -3.142 53.217 56.329 0.050 0.000 1.537 64 c CB 3.203 45.710 42.510 -0.005 0.000 2.001 64 c HN -0.750 7.570 8.230 0.151 0.000 0.471 65 N N 0.654 119.318 118.700 -0.061 0.000 2.426 65 N HA 0.131 nan 4.740 nan 0.000 0.257 65 N C -0.223 175.219 175.510 -0.113 0.000 1.002 65 N CA -0.894 52.114 53.050 -0.071 0.000 0.942 65 N CB 1.832 40.289 38.487 -0.049 0.000 1.112 65 N HN 0.241 8.590 8.380 -0.052 0.000 0.499 66 D N 6.604 126.946 120.400 -0.097 0.000 2.395 66 D HA 0.079 nan 4.640 nan 0.000 0.213 66 D C 0.883 177.167 176.300 -0.027 0.000 1.110 66 D CA -1.359 52.589 54.000 -0.088 0.000 0.835 66 D CB -0.894 39.886 40.800 -0.033 0.000 0.965 66 D HN 0.155 8.484 8.370 -0.068 0.000 0.505 67 G N 0.926 109.708 108.800 -0.029 0.000 2.196 67 G HA2 -0.377 nan 3.960 nan 0.000 0.268 67 G HA3 -0.377 nan 3.960 nan 0.000 0.268 67 G C 0.139 175.033 174.900 -0.009 0.000 0.975 67 G CA 0.772 45.861 45.100 -0.018 0.000 0.648 67 G HN -0.060 8.427 8.290 -0.040 -0.222 0.538 68 R N -2.893 117.607 120.500 -0.001 0.000 2.616 68 R HA 0.250 nan 4.340 nan 0.000 0.427 68 R C -0.893 175.401 176.300 -0.010 0.000 1.030 68 R CA -0.729 55.372 56.100 0.001 0.000 1.133 68 R CB 1.096 31.407 30.300 0.018 0.000 1.444 68 R HN -0.485 7.935 8.270 0.006 -0.147 0.578 69 T N 3.826 118.364 114.554 -0.027 0.000 3.154 69 T HA 0.511 nan 4.350 nan 0.000 0.381 69 T C -2.406 172.250 174.700 -0.073 0.000 1.368 69 T CA -2.036 60.032 62.100 -0.054 0.000 1.155 69 T CB -0.018 68.807 68.868 -0.072 0.000 1.120 69 T HN -0.202 8.020 8.240 -0.029 0.000 0.570 70 P HA -0.165 nan 4.420 nan 0.000 0.256 70 P C 0.425 177.675 177.300 -0.083 0.000 1.173 70 P CA 1.267 64.330 63.100 -0.061 0.000 0.768 70 P CB 0.021 31.693 31.700 -0.047 0.000 0.758 71 G N 4.121 112.873 108.800 -0.080 0.000 2.213 71 G HA2 -0.312 nan 3.960 nan 0.000 0.226 71 G HA3 -0.312 nan 3.960 nan 0.000 0.226 71 G C 0.163 174.983 174.900 -0.134 0.000 0.992 71 G CA -0.564 44.479 45.100 -0.095 0.000 0.632 71 G HN 0.366 8.616 8.290 -0.066 0.000 0.511 72 S N 0.805 116.411 115.700 -0.156 0.000 2.559 72 S HA -0.219 nan 4.470 nan 0.000 0.282 72 S C 0.430 174.954 174.600 -0.126 0.000 1.336 72 S CA 0.673 58.760 58.200 -0.188 0.000 1.037 72 S CB 0.937 64.045 63.200 -0.153 0.000 0.853 72 S HN -0.437 7.726 8.310 -0.135 0.066 0.523 73 R N 4.712 125.132 120.500 -0.132 0.000 2.308 73 R HA 0.061 nan 4.340 nan 0.000 0.202 73 R C 0.112 176.376 176.300 -0.059 0.000 0.898 73 R CA -0.409 55.650 56.100 -0.069 0.000 1.046 73 R CB 0.744 31.031 30.300 -0.021 0.000 1.026 73 R HN 0.380 8.416 8.270 -0.205 0.111 0.512 74 N N 0.601 119.270 118.700 -0.053 0.000 2.702 74 N HA -0.326 nan 4.740 nan 0.000 0.255 74 N C 0.756 176.282 175.510 0.027 0.000 0.983 74 N CA 1.023 54.071 53.050 -0.003 0.000 0.768 74 N CB -1.381 37.101 38.487 -0.008 0.000 0.918 74 N HN -0.489 7.848 8.380 -0.073 0.000 0.540 75 L N -2.893 118.340 121.223 0.017 0.000 2.275 75 L HA -0.207 nan 4.340 nan 0.000 0.215 75 L C 0.484 177.468 176.870 0.189 0.000 1.119 75 L CA 2.354 57.236 54.840 0.069 0.000 0.790 75 L CB -0.315 41.717 42.059 -0.045 0.000 0.919 75 L HN 0.267 8.456 8.230 -0.068 0.000 0.443 76 c N -4.106 114.646 118.600 0.254 0.000 2.626 76 c HA 0.031 nan 4.570 nan 0.000 0.266 76 c C -0.310 173.839 174.090 0.099 0.000 1.317 76 c CA -1.056 55.386 56.329 0.189 0.000 1.716 76 c CB -1.485 41.142 42.510 0.195 0.000 1.819 76 c HN -0.356 7.947 8.230 0.308 0.112 0.578 77 N N -1.179 117.565 118.700 0.073 0.000 2.756 77 N HA -0.374 nan 4.740 nan 0.000 0.248 77 N C -1.555 173.968 175.510 0.022 0.000 1.062 77 N CA 1.554 54.627 53.050 0.038 0.000 0.696 77 N CB -1.065 37.443 38.487 0.034 0.000 0.946 77 N HN -0.222 8.133 8.380 0.081 0.074 0.548 78 I N -1.488 119.092 120.570 0.017 0.000 2.775 78 I HA 0.462 nan 4.170 nan 0.000 0.295 78 I C -2.503 173.595 176.117 -0.031 0.000 1.287 78 I CA -2.774 58.524 61.300 -0.003 0.000 1.029 78 I CB 3.996 42.000 38.000 0.006 0.000 1.282 78 I HN -0.181 8.340 8.210 0.026 -0.296 0.426 79 P HA 0.072 nan 4.420 nan 0.000 0.265 79 P C 0.573 177.783 177.300 -0.150 0.000 1.193 79 P CA -0.026 63.021 63.100 -0.089 0.000 0.765 79 P CB 0.089 31.748 31.700 -0.068 0.000 0.823 80 c N 3.260 121.688 118.600 -0.285 0.000 2.410 80 c HA -0.350 nan 4.570 nan 0.000 0.281 80 c C 2.380 176.212 174.090 -0.430 0.000 1.318 80 c CA 3.388 59.388 56.329 -0.549 0.000 1.776 80 c CB -1.421 40.321 42.510 -1.280 0.000 1.942 80 c HN 0.643 8.586 8.230 -0.263 0.129 0.508 81 S N 1.122 116.673 115.700 -0.248 0.000 2.382 81 S HA -0.347 nan 4.470 nan 0.000 0.228 81 S C 1.471 176.055 174.600 -0.028 0.000 1.027 81 S CA 3.447 61.604 58.200 -0.073 0.000 0.991 81 S CB -0.834 62.346 63.200 -0.032 0.000 0.823 81 S HN 0.097 8.228 8.310 -0.230 0.041 0.469 82 A N 1.614 124.408 122.820 -0.043 0.000 2.024 82 A HA -0.163 nan 4.320 nan 0.000 0.220 82 A C 1.950 179.535 177.584 0.001 0.000 1.164 82 A CA 2.478 54.506 52.037 -0.016 0.000 0.643 82 A CB -0.748 18.238 19.000 -0.022 0.000 0.806 82 A HN -0.348 7.760 8.150 -0.069 0.000 0.451 83 L N -2.828 118.398 121.223 0.005 0.000 2.552 83 L HA -0.102 nan 4.340 nan 0.000 0.227 83 L C 0.232 177.158 176.870 0.092 0.000 1.146 83 L CA 0.995 55.864 54.840 0.048 0.000 0.858 83 L CB -0.586 41.519 42.059 0.076 0.000 0.969 83 L HN -0.528 7.540 8.230 -0.031 0.144 0.451 84 L N -4.989 116.290 121.223 0.094 0.000 2.640 84 L HA 0.088 nan 4.340 nan 0.000 0.230 84 L C 0.115 177.035 176.870 0.084 0.000 1.123 84 L CA -0.618 54.288 54.840 0.110 0.000 0.900 84 L CB -0.266 41.871 42.059 0.130 0.000 1.146 84 L HN -0.264 7.827 8.230 0.069 0.181 0.484 85 S N 0.551 116.290 115.700 0.064 0.000 2.568 85 S HA -0.161 nan 4.470 nan 0.000 0.282 85 S C 0.230 174.877 174.600 0.078 0.000 1.338 85 S CA -0.245 57.988 58.200 0.055 0.000 1.045 85 S CB 0.808 64.031 63.200 0.037 0.000 0.873 85 S HN -0.810 7.461 8.310 0.055 0.072 0.516 86 S N 2.260 118.001 115.700 0.069 0.000 2.481 86 S HA -0.103 nan 4.470 nan 0.000 0.231 86 S C -0.024 174.659 174.600 0.138 0.000 0.996 86 S CA 1.359 59.614 58.200 0.091 0.000 0.942 86 S CB 0.247 63.454 63.200 0.011 0.000 0.768 86 S HN 0.188 8.526 8.310 0.047 0.000 0.520 87 D N 2.034 122.488 120.400 0.090 0.000 2.325 87 D HA 0.054 nan 4.640 nan 0.000 0.251 87 D C 0.490 176.809 176.300 0.031 0.000 1.196 87 D CA -0.484 53.565 54.000 0.082 0.000 0.866 87 D CB 0.696 41.527 40.800 0.052 0.000 1.101 87 D HN -0.713 7.665 8.370 0.063 0.030 0.476 88 I N 0.412 120.969 120.570 -0.020 0.000 3.564 88 I HA 0.077 nan 4.170 nan 0.000 0.294 88 I C 0.941 176.863 176.117 -0.324 0.000 1.289 88 I CA 0.541 61.740 61.300 -0.170 0.000 1.325 88 I CB -0.217 37.612 38.000 -0.285 0.000 1.039 88 I HN 0.103 8.341 8.210 0.047 0.000 0.474 89 T N 3.799 118.158 114.554 -0.324 0.000 2.665 89 T HA -0.448 nan 4.350 nan 0.000 0.268 89 T C 1.387 175.966 174.700 -0.202 0.000 1.035 89 T CA 5.574 67.476 62.100 -0.331 0.000 1.151 89 T CB -0.995 67.828 68.868 -0.075 0.000 0.862 89 T HN -0.148 8.166 8.240 -0.185 -0.185 0.438 90 A N -0.139 122.611 122.820 -0.118 0.000 1.877 90 A HA -0.315 nan 4.320 nan 0.000 0.216 90 A C 1.816 179.345 177.584 -0.091 0.000 1.186 90 A CA 3.347 55.338 52.037 -0.078 0.000 0.620 90 A CB -0.878 18.099 19.000 -0.039 0.000 0.822 90 A HN 0.359 8.453 8.150 -0.093 0.000 0.443 91 S N -1.387 114.252 115.700 -0.102 0.000 2.368 91 S HA -0.337 nan 4.470 nan 0.000 0.225 91 S C 2.156 176.658 174.600 -0.163 0.000 1.030 91 S CA 4.231 62.377 58.200 -0.090 0.000 0.999 91 S CB -0.173 62.983 63.200 -0.074 0.000 0.844 91 S HN -0.245 8.003 8.310 -0.102 0.000 0.459 92 V N 2.573 122.324 119.914 -0.271 0.000 2.261 92 V HA -0.492 nan 4.120 nan 0.000 0.246 92 V C 1.668 177.566 176.094 -0.328 0.000 1.047 92 V CA 4.763 66.838 62.300 -0.375 0.000 1.015 92 V CB -0.759 30.780 31.823 -0.473 0.000 0.642 92 V HN 0.449 8.464 8.190 -0.292 0.000 0.446 93 N N -1.290 117.269 118.700 -0.235 0.000 2.104 93 N HA -0.283 nan 4.740 nan 0.000 0.190 93 N C 2.118 177.549 175.510 -0.131 0.000 1.024 93 N CA 2.865 55.809 53.050 -0.175 0.000 0.853 93 N CB -0.599 37.826 38.487 -0.102 0.000 1.008 93 N HN 0.167 8.412 8.380 -0.224 0.000 0.424 94 c N 0.271 118.814 118.600 -0.096 0.000 2.446 94 c HA -0.182 nan 4.570 nan 0.000 0.277 94 c C 1.355 175.369 174.090 -0.127 0.000 1.275 94 c CA 2.776 59.066 56.329 -0.065 0.000 1.727 94 c CB -2.020 40.480 42.510 -0.017 0.000 2.010 94 c HN -0.074 8.097 8.230 -0.097 0.000 0.486 95 A N 0.309 123.075 122.820 -0.090 0.000 1.940 95 A HA -0.416 nan 4.320 nan 0.000 0.219 95 A C 1.666 179.259 177.584 0.015 0.000 1.176 95 A CA 3.488 55.562 52.037 0.062 0.000 0.631 95 A CB -0.897 18.094 19.000 -0.014 0.000 0.814 95 A HN 0.307 8.393 8.150 -0.106 0.000 0.446 96 K N -2.196 118.078 120.400 -0.210 0.000 2.103 96 K HA -0.401 nan 4.320 nan 0.000 0.207 96 K C 2.216 178.843 176.600 0.046 0.000 1.048 96 K CA 3.631 59.779 56.287 -0.232 0.000 0.930 96 K CB -0.296 31.873 32.500 -0.551 0.000 0.716 96 K HN -0.186 7.884 8.250 -0.300 0.000 0.444 97 K N -0.586 119.807 120.400 -0.011 0.000 2.026 97 K HA -0.241 nan 4.320 nan 0.000 0.208 97 K C 2.495 179.066 176.600 -0.049 0.000 1.048 97 K CA 2.797 59.106 56.287 0.036 0.000 0.929 97 K CB -0.656 31.890 32.500 0.077 0.000 0.713 97 K HN -0.732 7.477 8.250 -0.067 0.000 0.439 98 I N -0.816 119.547 120.570 -0.345 0.000 2.142 98 I HA -0.465 nan 4.170 nan 0.000 0.240 98 I C 2.365 178.386 176.117 -0.159 0.000 1.078 98 I CA 3.995 64.932 61.300 -0.604 0.000 1.343 98 I CB 0.051 37.457 38.000 -0.991 0.000 1.046 98 I HN -0.312 7.684 8.210 -0.357 0.000 0.405 99 V N -3.974 116.004 119.914 0.107 0.000 2.688 99 V HA -0.404 nan 4.120 nan 0.000 0.256 99 V C 1.574 177.770 176.094 0.170 0.000 1.084 99 V CA 3.102 65.519 62.300 0.195 0.000 1.103 99 V CB -1.554 30.485 31.823 0.360 0.000 0.688 99 V HN 0.142 8.464 8.190 0.220 0.000 0.480 100 S N -0.841 114.963 115.700 0.173 0.000 2.489 100 S HA -0.086 nan 4.470 nan 0.000 0.228 100 S C 0.498 175.158 174.600 0.100 0.000 0.995 100 S CA 1.794 60.081 58.200 0.145 0.000 0.934 100 S CB 0.175 63.477 63.200 0.169 0.000 0.771 100 S HN -0.503 7.782 8.310 0.174 0.129 0.522 101 D N 2.693 123.149 120.400 0.093 0.000 2.423 101 D HA -0.011 nan 4.640 nan 0.000 0.238 101 D C 1.446 177.777 176.300 0.052 0.000 1.142 101 D CA 1.015 55.062 54.000 0.078 0.000 0.884 101 D CB 0.748 41.605 40.800 0.094 0.000 1.199 101 D HN -0.823 7.500 8.370 0.087 0.100 0.438 102 G N 1.363 110.184 108.800 0.036 0.000 2.568 102 G HA2 -0.385 nan 3.960 nan 0.000 0.220 102 G HA3 -0.385 nan 3.960 nan 0.000 0.220 102 G C 0.419 175.341 174.900 0.036 0.000 1.104 102 G CA 2.246 47.365 45.100 0.031 0.000 0.738 102 G HN 0.697 9.005 8.290 0.030 0.000 0.574 103 N N 0.279 118.997 118.700 0.029 0.000 2.412 103 N HA -0.013 nan 4.740 nan 0.000 0.184 103 N C 0.243 175.788 175.510 0.058 0.000 1.101 103 N CA 0.291 53.363 53.050 0.035 0.000 0.881 103 N CB 0.328 38.818 38.487 0.004 0.000 0.969 103 N HN -0.364 7.953 8.380 0.018 0.073 0.459 104 G N -0.677 108.165 108.800 0.070 0.000 2.596 104 G HA2 -0.507 nan 3.960 nan 0.000 0.295 104 G HA3 -0.507 nan 3.960 nan 0.000 0.295 104 G C 0.274 175.082 174.900 -0.154 0.000 1.240 104 G CA 0.689 45.837 45.100 0.079 0.000 0.985 104 G HN -0.353 7.979 8.290 0.071 0.000 0.555 105 M N 3.290 122.551 119.600 -0.565 0.000 2.618 105 M HA -0.211 nan 4.480 nan 0.000 0.240 105 M C 1.820 178.009 176.300 -0.186 0.000 1.123 105 M CA 1.582 56.404 55.300 -0.796 0.000 1.060 105 M CB -0.200 30.987 32.600 -2.355 0.000 1.535 105 M HN -0.196 7.798 8.290 -0.494 0.000 0.507 106 N N 1.424 120.178 118.700 0.090 0.000 2.443 106 N HA -0.301 nan 4.740 nan 0.000 0.184 106 N C 0.870 176.461 175.510 0.135 0.000 1.037 106 N CA 3.480 56.699 53.050 0.282 0.000 0.896 106 N CB -0.615 38.009 38.487 0.228 0.000 0.959 106 N HN -0.354 8.004 8.380 0.038 0.045 0.442 107 A N -0.087 122.717 122.820 -0.027 0.000 2.032 107 A HA -0.203 nan 4.320 nan 0.000 0.221 107 A C 0.096 177.519 177.584 -0.268 0.000 1.165 107 A CA 1.641 53.537 52.037 -0.234 0.000 0.645 107 A CB -0.134 18.515 19.000 -0.584 0.000 0.807 107 A HN -0.606 7.486 8.150 -0.052 0.026 0.453 108 W N -1.737 119.570 121.300 0.012 0.000 2.308 108 W HA 0.080 nan 4.660 nan 0.000 0.311 108 W C 0.315 176.911 176.519 0.128 0.000 1.088 108 W CA 0.123 57.502 57.345 0.055 0.000 1.309 108 W CB 0.115 29.580 29.460 0.007 0.000 1.229 108 W HN -0.497 7.841 8.180 0.319 0.033 0.427 109 V N 6.978 127.034 119.914 0.237 0.000 2.490 109 V HA -0.490 nan 4.120 nan 0.000 0.250 109 V C 1.138 177.324 176.094 0.152 0.000 1.061 109 V CA 4.205 66.606 62.300 0.168 0.000 1.064 109 V CB -0.559 31.326 31.823 0.103 0.000 0.670 109 V HN 0.779 9.075 8.190 0.177 0.000 0.461 110 A N -0.040 122.889 122.820 0.181 0.000 1.969 110 A HA -0.192 nan 4.320 nan 0.000 0.218 110 A C 1.343 179.013 177.584 0.143 0.000 1.169 110 A CA 3.478 55.590 52.037 0.125 0.000 0.635 110 A CB -0.564 18.537 19.000 0.168 0.000 0.810 110 A HN -0.478 7.976 8.150 0.219 -0.173 0.445 111 W N -0.330 121.009 121.300 0.066 0.000 2.358 111 W HA -0.364 nan 4.660 nan 0.000 0.303 111 W C 1.359 177.888 176.519 0.016 0.000 1.208 111 W CA 3.865 61.213 57.345 0.006 0.000 1.274 111 W CB 0.055 29.473 29.460 -0.069 0.000 1.138 111 W HN -0.871 7.570 8.180 0.435 0.000 0.515 112 R N -1.593 118.979 120.500 0.121 0.000 2.073 112 R HA -0.421 nan 4.340 nan 0.000 0.234 112 R C 1.899 178.081 176.300 -0.196 0.000 1.134 112 R CA 3.346 59.401 56.100 -0.075 0.000 0.952 112 R CB -0.207 30.178 30.300 0.142 0.000 0.850 112 R HN -0.265 8.241 8.270 0.393 0.000 0.433 113 N N -3.562 115.066 118.700 -0.121 0.000 2.416 113 N HA -0.088 nan 4.740 nan 0.000 0.177 113 N C 0.887 176.274 175.510 -0.204 0.000 1.036 113 N CA 2.067 55.033 53.050 -0.140 0.000 0.901 113 N CB 0.838 39.267 38.487 -0.096 0.000 0.976 113 N HN 0.048 8.400 8.380 -0.045 0.000 0.444 114 R N -5.217 115.135 120.500 -0.248 0.000 2.541 114 R HA 0.384 nan 4.340 nan 0.000 0.332 114 R C 0.070 176.263 176.300 -0.178 0.000 0.951 114 R CA 0.108 56.034 56.100 -0.290 0.000 1.136 114 R CB 0.705 30.660 30.300 -0.574 0.000 1.449 114 R HN 0.001 8.145 8.270 -0.210 0.000 0.531 115 c N -0.799 117.632 118.600 -0.281 0.000 2.478 115 c HA 0.270 nan 4.570 nan 0.000 0.397 115 c C -0.329 173.470 174.090 -0.485 0.000 1.360 115 c CA 0.358 56.519 56.329 -0.280 0.000 2.191 115 c CB 1.703 44.026 42.510 -0.313 0.000 2.654 115 c HN -0.139 7.754 8.230 -0.395 0.100 0.548 116 K N 1.767 121.555 120.400 -1.020 0.000 2.504 116 K HA -0.332 nan 4.320 nan 0.000 0.278 116 K C 0.891 177.281 176.600 -0.349 0.000 1.025 116 K CA 2.175 57.917 56.287 -0.909 0.000 1.093 116 K CB -0.009 31.846 32.500 -1.075 0.000 0.873 116 K HN 0.282 7.804 8.250 -1.213 0.000 0.483 117 G N 3.946 112.644 108.800 -0.170 0.000 2.155 117 G HA2 -0.405 nan 3.960 nan 0.000 0.257 117 G HA3 -0.405 nan 3.960 nan 0.000 0.257 117 G C -0.761 174.115 174.900 -0.041 0.000 0.983 117 G CA 0.150 45.207 45.100 -0.072 0.000 0.676 117 G HN 0.590 8.803 8.290 -0.128 0.000 0.528 118 T N -3.000 111.538 114.554 -0.028 0.000 2.936 118 T HA 0.150 nan 4.350 nan 0.000 0.282 118 T C -0.083 174.660 174.700 0.072 0.000 1.003 118 T CA -1.542 60.575 62.100 0.028 0.000 1.005 118 T CB 2.402 71.309 68.868 0.065 0.000 1.097 118 T HN -0.507 7.633 8.240 -0.063 0.063 0.532 119 D N 1.516 121.960 120.400 0.074 0.000 2.482 119 D HA -0.001 nan 4.640 nan 0.000 0.244 119 D C 1.205 177.593 176.300 0.147 0.000 1.242 119 D CA -0.264 53.784 54.000 0.081 0.000 1.097 119 D CB -0.683 40.140 40.800 0.038 0.000 1.109 119 D HN 0.190 8.593 8.370 0.055 0.000 0.510 120 V N 0.574 120.613 119.914 0.209 0.000 3.141 120 V HA -0.167 nan 4.120 nan 0.000 0.265 120 V C 1.372 177.663 176.094 0.329 0.000 1.126 120 V CA 1.902 64.418 62.300 0.360 0.000 1.141 120 V CB -0.576 31.429 31.823 0.304 0.000 0.743 120 V HN -0.293 7.971 8.190 0.167 0.025 0.492 121 Q N 1.071 120.984 119.800 0.188 0.000 2.181 121 Q HA -0.328 nan 4.340 nan 0.000 0.205 121 Q C 2.201 178.256 176.000 0.092 0.000 0.980 121 Q CA 2.895 58.778 55.803 0.133 0.000 0.862 121 Q CB -1.171 27.616 28.738 0.081 0.000 0.905 121 Q HN 0.184 8.501 8.270 0.158 0.047 0.429 122 A N -0.606 122.226 122.820 0.020 0.000 2.024 122 A HA -0.165 nan 4.320 nan 0.000 0.220 122 A C 1.974 179.439 177.584 -0.198 0.000 1.164 122 A CA 2.441 54.394 52.037 -0.141 0.000 0.643 122 A CB -0.924 17.902 19.000 -0.291 0.000 0.806 122 A HN -0.285 7.868 8.150 0.046 0.024 0.451 123 W N -2.909 118.427 121.300 0.061 0.000 2.595 123 W HA -0.217 nan 4.660 nan 0.000 0.257 123 W C 1.155 177.704 176.519 0.050 0.000 1.267 123 W CA 2.433 59.818 57.345 0.066 0.000 1.300 123 W CB 0.269 29.779 29.460 0.083 0.000 1.120 123 W HN -0.619 7.650 8.180 0.199 0.030 0.618 124 I N -6.388 114.309 120.570 0.212 0.000 3.974 124 I HA 0.229 nan 4.170 nan 0.000 0.334 124 I C 0.416 176.573 176.117 0.067 0.000 1.437 124 I CA -1.578 59.799 61.300 0.129 0.000 1.113 124 I CB -0.386 37.688 38.000 0.122 0.000 1.063 124 I HN -0.503 7.798 8.210 0.203 0.031 0.400 125 R N 4.471 124.993 120.500 0.036 0.000 2.179 125 R HA -0.339 nan 4.340 nan 0.000 0.238 125 R C 1.349 177.655 176.300 0.010 0.000 1.119 125 R CA 3.181 59.287 56.100 0.010 0.000 0.915 125 R CB -0.507 29.779 30.300 -0.024 0.000 0.870 125 R HN -0.504 7.676 8.270 0.029 0.108 0.432 126 G N -3.958 104.846 108.800 0.007 0.000 3.448 126 G HA2 0.086 nan 3.960 nan 0.000 0.261 126 G HA3 0.086 nan 3.960 nan 0.000 0.261 126 G C -0.964 173.943 174.900 0.012 0.000 1.173 126 G CA -0.442 44.662 45.100 0.007 0.000 0.835 126 G HN 0.203 8.496 8.290 0.004 0.000 0.534 127 c N 0.911 119.523 118.600 0.019 0.000 2.527 127 c HA 0.081 nan 4.570 nan 0.000 0.396 127 c C 0.012 174.111 174.090 0.015 0.000 1.289 127 c CA -0.912 55.428 56.329 0.018 0.000 2.047 127 c CB 0.191 42.716 42.510 0.025 0.000 2.568 127 c HN -0.620 7.546 8.230 0.024 0.078 0.573 128 R N 3.496 124.002 120.500 0.011 0.000 2.210 128 R HA 0.292 nan 4.340 nan 0.000 0.338 128 R C -1.404 174.901 176.300 0.009 0.000 1.062 128 R CA 0.152 56.258 56.100 0.009 0.000 0.902 128 R CB -0.181 30.122 30.300 0.006 0.000 1.050 128 R HN 0.281 8.557 8.270 0.009 0.000 0.461 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 8.237 8.230 0.012 0.000 0.502