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 2vyr_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFE EYAMLWVRQA PGKGLEWVSG DATA SEQUENCE INARGYTTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRTED TAVYYcAKPW DATA SEQUENCE YPFMASKGSE FDYWGQGTLV TVSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.531 176.600 -0.115 0.000 1.382 1 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 1 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 2 V N 3.446 123.202 119.914 -0.263 0.000 2.529 2 V HA 0.126 4.246 4.120 -0.000 0.000 0.292 2 V C -0.191 175.775 176.094 -0.214 0.000 1.028 2 V CA 0.678 62.795 62.300 -0.306 0.000 1.074 2 V CB 0.567 31.864 31.823 -0.876 0.000 0.958 2 V HN 0.254 nan 8.190 nan 0.000 0.481 3 Q N 5.723 125.497 119.800 -0.044 0.000 2.347 3 Q HA 0.817 5.157 4.340 -0.000 0.000 0.271 3 Q C -1.542 174.480 176.000 0.037 0.000 1.064 3 Q CA -0.898 54.893 55.803 -0.020 0.000 0.800 3 Q CB 2.582 31.311 28.738 -0.015 0.000 1.304 3 Q HN 0.556 nan 8.270 nan 0.000 0.438 4 L N 2.835 124.082 121.223 0.041 0.000 2.406 4 L HA 0.504 4.844 4.340 -0.000 0.000 0.272 4 L C -1.385 175.520 176.870 0.058 0.000 0.980 4 L CA -0.922 53.951 54.840 0.056 0.000 0.831 4 L CB 2.044 44.148 42.059 0.075 0.000 1.253 4 L HN 0.543 nan 8.230 nan 0.000 0.406 5 L N 3.461 124.702 121.223 0.030 0.000 2.366 5 L HA 0.469 4.809 4.340 -0.000 0.000 0.266 5 L C -0.310 176.596 176.870 0.059 0.000 1.010 5 L CA -0.170 54.695 54.840 0.043 0.000 0.879 5 L CB 1.093 43.161 42.059 0.015 0.000 1.228 5 L HN 0.441 nan 8.230 nan 0.000 0.439 6 E N 2.054 122.318 120.200 0.107 0.000 2.366 6 E HA 0.686 5.036 4.350 -0.000 0.000 0.266 6 E C -0.251 176.422 176.600 0.121 0.000 1.051 6 E CA -0.063 56.439 56.400 0.169 0.000 0.884 6 E CB 1.076 30.923 29.700 0.245 0.000 1.006 6 E HN 0.647 nan 8.360 nan 0.000 0.417 7 S N -0.202 115.575 115.700 0.128 0.000 2.643 7 S HA 0.731 5.201 4.470 -0.000 0.000 0.270 7 S C 0.557 175.181 174.600 0.040 0.000 1.166 7 S CA -0.458 57.782 58.200 0.067 0.000 0.815 7 S CB 1.515 64.745 63.200 0.050 0.000 1.139 7 S HN 0.974 nan 8.310 nan 0.000 0.472 8 G N -0.533 108.267 108.800 0.001 0.000 2.201 8 G HA2 0.059 4.019 3.960 -0.000 0.000 0.212 8 G HA3 0.059 4.019 3.960 -0.000 0.000 0.212 8 G C 0.719 175.569 174.900 -0.083 0.000 0.994 8 G CA 0.170 45.248 45.100 -0.037 0.000 0.644 8 G HN 1.571 nan 8.290 nan 0.000 0.508 9 G N -0.314 108.441 108.800 -0.075 0.000 2.684 9 G HA2 0.714 4.674 3.960 -0.000 0.000 0.255 9 G HA3 0.714 4.674 3.960 -0.000 0.000 0.255 9 G C 0.677 175.538 174.900 -0.066 0.000 1.219 9 G CA 1.067 46.111 45.100 -0.093 0.000 0.901 9 G HN 1.744 nan 8.290 nan 0.000 0.548 10 G N -1.556 107.207 108.800 -0.061 0.000 2.344 10 G HA2 0.468 4.428 3.960 -0.000 0.000 0.282 10 G HA3 0.468 4.428 3.960 -0.000 0.000 0.282 10 G C -1.823 173.055 174.900 -0.036 0.000 1.281 10 G CA -0.365 44.711 45.100 -0.041 0.000 0.877 10 G HN 1.234 nan 8.290 nan 0.000 0.494 11 L N 0.987 122.193 121.223 -0.028 0.000 2.295 11 L HA 0.846 5.186 4.340 -0.000 0.000 0.285 11 L C 0.204 177.057 176.870 -0.027 0.000 1.035 11 L CA -0.713 54.114 54.840 -0.021 0.000 0.806 11 L CB 1.399 43.450 42.059 -0.012 0.000 1.214 11 L HN 1.395 nan 8.230 nan 0.000 0.426 12 V N 1.799 121.697 119.914 -0.025 0.000 3.159 12 V HA 0.617 4.737 4.120 -0.000 0.000 0.308 12 V C -0.683 175.402 176.094 -0.015 0.000 1.190 12 V CA -0.915 61.369 62.300 -0.026 0.000 1.037 12 V CB 1.786 33.584 31.823 -0.042 0.000 1.060 12 V HN 0.812 nan 8.190 nan 0.000 0.437 13 Q N 1.195 120.987 119.800 -0.013 0.000 2.260 13 Q HA 0.454 4.794 4.340 -0.000 0.000 0.238 13 Q C -2.522 173.476 176.000 -0.003 0.000 0.948 13 Q CA -1.730 54.069 55.803 -0.006 0.000 0.895 13 Q CB 1.214 29.948 28.738 -0.006 0.000 1.218 13 Q HN 0.572 nan 8.270 nan 0.000 0.470 14 P HA -0.111 nan 4.420 nan 0.000 0.264 14 P C 0.556 177.858 177.300 0.004 0.000 1.179 14 P CA 1.298 64.403 63.100 0.008 0.000 0.763 14 P CB 0.257 31.962 31.700 0.009 0.000 0.806 15 G N 1.287 110.091 108.800 0.007 0.000 2.253 15 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.251 15 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.251 15 G C 0.719 175.616 174.900 -0.005 0.000 0.998 15 G CA 0.038 45.140 45.100 0.002 0.000 0.621 15 G HN 0.896 nan 8.290 nan 0.000 0.524 16 G N -0.140 108.654 108.800 -0.010 0.000 2.570 16 G HA2 0.665 4.625 3.960 -0.000 0.000 0.276 16 G HA3 0.665 4.625 3.960 -0.000 0.000 0.276 16 G C 0.346 175.223 174.900 -0.037 0.000 1.346 16 G CA 1.129 46.214 45.100 -0.024 0.000 1.034 16 G HN 1.833 nan 8.290 nan 0.000 0.512 17 S N -1.820 113.845 115.700 -0.060 0.000 2.588 17 S HA 0.777 5.247 4.470 -0.000 0.000 0.275 17 S C -1.098 173.427 174.600 -0.124 0.000 1.130 17 S CA -0.846 57.298 58.200 -0.093 0.000 0.855 17 S CB 1.895 65.045 63.200 -0.082 0.000 1.116 17 S HN 0.582 nan 8.310 nan 0.000 0.472 18 L N 0.738 121.849 121.223 -0.187 0.000 2.465 18 L HA 0.648 4.988 4.340 -0.000 0.000 0.257 18 L C -0.629 176.088 176.870 -0.255 0.000 0.988 18 L CA -0.738 53.976 54.840 -0.209 0.000 0.827 18 L CB 2.622 44.526 42.059 -0.257 0.000 1.397 18 L HN 0.850 nan 8.230 nan 0.000 0.410 19 R N 2.325 122.704 120.500 -0.201 0.000 2.439 19 R HA 0.683 5.023 4.340 -0.000 0.000 0.310 19 R C -1.550 174.652 176.300 -0.164 0.000 0.955 19 R CA -0.538 55.447 56.100 -0.191 0.000 0.853 19 R CB 1.148 31.383 30.300 -0.109 0.000 1.171 19 R HN 0.543 nan 8.270 nan 0.000 0.449 20 L N 2.377 123.440 121.223 -0.267 0.000 2.379 20 L HA 0.522 4.862 4.340 -0.000 0.000 0.269 20 L C -0.107 176.813 176.870 0.083 0.000 1.084 20 L CA -0.747 53.966 54.840 -0.212 0.000 0.802 20 L CB 1.911 43.611 42.059 -0.598 0.000 1.175 20 L HN 0.620 nan 8.230 nan 0.000 0.448 21 S N 0.347 116.180 115.700 0.220 0.000 2.542 21 S HA 0.481 4.951 4.470 -0.000 0.000 0.293 21 S C -1.207 173.557 174.600 0.272 0.000 1.089 21 S CA -0.578 57.760 58.200 0.229 0.000 0.961 21 S CB 2.081 65.363 63.200 0.137 0.000 1.062 21 S HN 0.720 nan 8.310 nan 0.000 0.483 22 c N 3.193 121.852 118.600 0.098 0.000 2.383 22 c HA 0.804 5.374 4.570 -0.000 0.000 0.330 22 c C 0.108 174.109 174.090 -0.149 0.000 1.168 22 c CA -0.501 55.817 56.329 -0.017 0.000 1.374 22 c CB -1.064 41.313 42.510 -0.221 0.000 2.014 22 c HN 0.965 nan 8.230 nan 0.000 0.439 23 A N 4.907 127.654 122.820 -0.121 0.000 2.302 23 A HA 0.735 5.055 4.320 -0.000 0.000 0.295 23 A C 0.362 177.837 177.584 -0.182 0.000 1.235 23 A CA 0.217 52.140 52.037 -0.189 0.000 0.876 23 A CB 0.284 19.209 19.000 -0.123 0.000 1.133 23 A HN 1.759 nan 8.150 nan 0.000 0.533 24 A N 2.796 125.421 122.820 -0.325 0.000 2.324 24 A HA 0.867 5.187 4.320 -0.000 0.000 0.330 24 A C 0.282 177.702 177.584 -0.274 0.000 1.165 24 A CA 0.160 52.070 52.037 -0.211 0.000 0.813 24 A CB 0.830 19.724 19.000 -0.178 0.000 1.197 24 A HN 2.054 nan 8.150 nan 0.000 0.484 25 S N -0.183 115.451 115.700 -0.110 0.000 2.615 25 S HA 0.736 5.206 4.470 -0.000 0.000 0.269 25 S C 0.378 174.986 174.600 0.014 0.000 1.161 25 S CA 0.148 58.257 58.200 -0.151 0.000 0.817 25 S CB 0.966 64.097 63.200 -0.114 0.000 1.131 25 S HN 2.612 nan 8.310 nan 0.000 0.467 26 G N 0.002 108.790 108.800 -0.022 0.000 2.157 26 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.248 26 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.248 26 G C -0.182 174.825 174.900 0.178 0.000 0.979 26 G CA 0.550 45.684 45.100 0.056 0.000 0.650 26 G HN 1.972 nan 8.290 nan 0.000 0.529 27 F N -2.615 117.285 119.950 -0.084 0.000 2.741 27 F HA 0.713 5.240 4.527 -0.000 0.000 0.313 27 F C -0.089 175.718 175.800 0.012 0.000 1.153 27 F CA -0.876 57.081 58.000 -0.072 0.000 0.931 27 F CB 0.597 39.482 39.000 -0.192 0.000 1.335 27 F HN -0.035 nan 8.300 nan 0.000 0.460 28 T N 2.951 117.550 114.554 0.076 0.000 3.185 28 T HA 0.094 4.444 4.350 -0.000 0.000 0.287 28 T C 0.627 175.348 174.700 0.035 0.000 1.051 28 T CA -0.029 62.084 62.100 0.022 0.000 1.051 28 T CB -0.453 68.485 68.868 0.117 0.000 1.034 28 T HN 0.576 nan 8.240 nan 0.000 0.685 29 F N 3.394 123.068 119.950 -0.460 0.000 2.115 29 F HA -0.215 4.312 4.527 0.000 0.000 0.300 29 F C 2.271 178.046 175.800 -0.043 0.000 1.092 29 F CA 1.866 59.637 58.000 -0.381 0.000 1.245 29 F CB 0.004 38.745 39.000 -0.432 0.000 0.995 29 F HN 0.656 nan 8.300 nan 0.000 0.481 30 E N -0.528 119.675 120.200 0.005 0.000 2.516 30 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 30 E C 1.381 177.909 176.600 -0.120 0.000 1.069 30 E CA 1.111 57.468 56.400 -0.073 0.000 0.876 30 E CB -0.559 29.143 29.700 0.002 0.000 0.843 30 E HN 0.605 nan 8.360 nan 0.000 0.530 31 E N -0.289 119.861 120.200 -0.083 0.000 2.474 31 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 31 E C -0.657 175.620 176.600 -0.539 0.000 1.041 31 E CA 0.039 56.284 56.400 -0.258 0.000 0.874 31 E CB 0.314 29.876 29.700 -0.231 0.000 0.914 31 E HN 0.265 nan 8.360 nan 0.000 0.498 32 Y N 0.420 120.558 120.300 -0.269 0.000 2.364 32 Y HA 0.430 4.980 4.550 0.000 0.000 0.340 32 Y C 0.279 175.990 175.900 -0.316 0.000 0.975 32 Y CA -1.069 56.862 58.100 -0.282 0.000 1.089 32 Y CB 1.389 39.793 38.460 -0.093 0.000 1.192 32 Y HN -0.125 nan 8.280 nan 0.000 0.454 33 A N 4.671 127.380 122.820 -0.185 0.000 2.507 33 A HA 0.454 4.774 4.320 -0.000 0.000 0.235 33 A C -0.229 177.326 177.584 -0.048 0.000 1.070 33 A CA 0.176 52.151 52.037 -0.103 0.000 0.768 33 A CB 0.131 19.085 19.000 -0.076 0.000 1.011 33 A HN 0.681 nan 8.150 nan 0.000 0.502 34 M N 0.592 120.174 119.600 -0.030 0.000 2.550 34 M HA 0.542 5.022 4.480 -0.000 0.000 0.292 34 M C -1.101 175.225 176.300 0.043 0.000 1.221 34 M CA -0.154 55.134 55.300 -0.020 0.000 0.873 34 M CB 1.580 34.141 32.600 -0.065 0.000 1.727 34 M HN 0.580 nan 8.290 nan 0.000 0.459 35 L N -0.171 121.067 121.223 0.025 0.000 2.333 35 L HA 0.647 4.987 4.340 -0.000 0.000 0.263 35 L C -1.528 175.335 176.870 -0.011 0.000 1.014 35 L CA -0.661 54.268 54.840 0.149 0.000 0.820 35 L CB 2.175 44.421 42.059 0.311 0.000 1.352 35 L HN 0.627 nan 8.230 nan 0.000 0.421 36 W N 1.530 122.937 121.300 0.180 0.000 2.573 36 W HA 0.693 5.353 4.660 -0.000 0.000 0.326 36 W C -0.434 176.171 176.519 0.143 0.000 1.049 36 W CA -0.592 56.868 57.345 0.191 0.000 1.220 36 W CB 2.008 31.574 29.460 0.177 0.000 1.373 36 W HN 0.261 nan 8.180 nan 0.000 0.507 37 V N 0.943 121.150 119.914 0.487 0.000 3.102 37 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 37 V C -0.662 175.589 176.094 0.261 0.000 1.135 37 V CA -1.567 60.930 62.300 0.329 0.000 1.022 37 V CB 1.996 34.032 31.823 0.356 0.000 1.056 37 V HN 0.707 nan 8.190 nan 0.000 0.436 38 R N 1.268 121.808 120.500 0.067 0.000 2.774 38 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 38 R C -1.484 174.780 176.300 -0.061 0.000 1.000 38 R CA -0.801 55.204 56.100 -0.158 0.000 0.906 38 R CB 2.322 32.169 30.300 -0.755 0.000 1.227 38 R HN 0.846 nan 8.270 nan 0.000 0.468 39 Q N 1.738 121.510 119.800 -0.046 0.000 2.309 39 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 39 Q C -1.379 174.595 176.000 -0.044 0.000 1.023 39 Q CA -0.568 55.228 55.803 -0.011 0.000 0.758 39 Q CB 2.162 30.940 28.738 0.068 0.000 1.247 39 Q HN 0.794 nan 8.270 nan 0.000 0.455 40 A N 4.704 127.499 122.820 -0.042 0.000 2.286 40 A HA 0.664 4.984 4.320 -0.000 0.000 0.286 40 A C -2.393 175.187 177.584 -0.007 0.000 1.097 40 A CA -1.472 50.551 52.037 -0.023 0.000 0.821 40 A CB 0.113 19.104 19.000 -0.014 0.000 1.076 40 A HN 0.596 nan 8.150 nan 0.000 0.490 41 P HA 0.251 nan 4.420 nan 0.000 0.263 41 P C 0.887 178.188 177.300 0.001 0.000 1.195 41 P CA 1.945 65.047 63.100 0.004 0.000 0.762 41 P CB 0.509 32.214 31.700 0.009 0.000 0.799 42 G N 1.901 110.700 108.800 -0.001 0.000 2.162 42 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 42 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 42 G C 0.096 174.992 174.900 -0.006 0.000 0.976 42 G CA 0.081 45.179 45.100 -0.003 0.000 0.655 42 G HN 0.541 nan 8.290 nan 0.000 0.533 43 K N -0.359 120.036 120.400 -0.009 0.000 2.350 43 K HA 0.629 4.949 4.320 -0.000 0.000 0.241 43 K C 0.813 177.402 176.600 -0.019 0.000 0.994 43 K CA -0.394 55.887 56.287 -0.010 0.000 0.839 43 K CB 1.639 34.136 32.500 -0.005 0.000 1.244 43 K HN 0.272 nan 8.250 nan 0.000 0.443 44 G N 0.645 109.434 108.800 -0.018 0.000 2.572 44 G HA2 0.240 4.200 3.960 -0.000 0.000 0.261 44 G HA3 0.240 4.200 3.960 -0.000 0.000 0.261 44 G C -0.646 174.236 174.900 -0.029 0.000 1.197 44 G CA -0.487 44.595 45.100 -0.030 0.000 0.870 44 G HN 0.417 nan 8.290 nan 0.000 0.548 45 L N 0.054 121.243 121.223 -0.057 0.000 2.525 45 L HA 0.173 4.513 4.340 -0.000 0.000 0.278 45 L C 0.611 177.496 176.870 0.025 0.000 1.218 45 L CA 0.484 55.292 54.840 -0.052 0.000 0.878 45 L CB 0.649 42.625 42.059 -0.139 0.000 1.127 45 L HN 0.642 nan 8.230 nan 0.000 0.492 46 E N 4.792 125.024 120.200 0.054 0.000 2.191 46 E HA 0.116 4.466 4.350 -0.000 0.000 0.263 46 E C -1.452 175.262 176.600 0.190 0.000 0.881 46 E CA -0.908 55.559 56.400 0.112 0.000 0.757 46 E CB 0.626 30.363 29.700 0.062 0.000 1.147 46 E HN 0.635 nan 8.360 nan 0.000 0.414 47 W N 5.672 127.032 121.300 0.099 0.000 2.264 47 W HA 0.117 4.777 4.660 -0.000 0.000 0.331 47 W C -0.394 176.230 176.519 0.175 0.000 1.364 47 W CA 0.089 57.523 57.345 0.147 0.000 1.253 47 W CB 0.834 30.366 29.460 0.120 0.000 1.215 47 W HN 0.398 nan 8.180 nan 0.000 0.561 48 V N 3.826 123.330 119.914 -0.683 0.000 2.911 48 V HA 0.188 4.308 4.120 -0.000 0.000 0.237 48 V C 0.415 175.933 176.094 -0.960 0.000 1.156 48 V CA 0.894 62.877 62.300 -0.529 0.000 1.180 48 V CB 0.193 32.033 31.823 0.028 0.000 0.932 48 V HN 0.587 nan 8.190 nan 0.000 0.483 49 S N -1.714 113.373 115.700 -1.021 0.000 2.587 49 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 49 S C -0.870 173.761 174.600 0.050 0.000 1.154 49 S CA 0.151 58.049 58.200 -0.504 0.000 0.824 49 S CB 1.692 64.894 63.200 0.004 0.000 1.118 49 S HN 0.675 nan 8.310 nan 0.000 0.462 50 G N 0.903 109.896 108.800 0.321 0.000 2.692 50 G HA2 0.757 4.717 3.960 -0.000 0.000 0.291 50 G HA3 0.757 4.717 3.960 -0.000 0.000 0.291 50 G C -1.968 173.123 174.900 0.319 0.000 1.423 50 G CA -0.481 44.869 45.100 0.418 0.000 0.843 50 G HN 0.969 nan 8.290 nan 0.000 0.486 51 I N 0.589 121.304 120.570 0.242 0.000 2.775 51 I HA 0.335 4.505 4.170 -0.000 0.000 0.295 51 I C -0.899 175.278 176.117 0.100 0.000 1.287 51 I CA -1.139 60.265 61.300 0.174 0.000 1.029 51 I CB 2.220 40.296 38.000 0.126 0.000 1.282 51 I HN 0.728 nan 8.210 nan 0.000 0.426 52 N N 6.040 124.786 118.700 0.078 0.000 2.354 52 N HA 0.165 4.905 4.740 -0.000 0.000 0.246 52 N C 0.804 176.235 175.510 -0.131 0.000 1.285 52 N CA 0.296 53.340 53.050 -0.011 0.000 0.925 52 N CB 0.797 39.282 38.487 -0.003 0.000 1.174 52 N HN 0.714 nan 8.380 nan 0.000 0.478 53 A N 0.896 123.609 122.820 -0.178 0.000 1.908 53 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 53 A C 2.004 179.451 177.584 -0.227 0.000 1.181 53 A CA 1.173 53.071 52.037 -0.232 0.000 0.627 53 A CB -0.432 18.421 19.000 -0.245 0.000 0.818 53 A HN 0.675 nan 8.150 nan 0.000 0.445 54 R N -1.290 119.028 120.500 -0.303 0.000 2.307 54 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 54 R C 1.478 177.521 176.300 -0.429 0.000 1.000 54 R CA 0.815 56.678 56.100 -0.395 0.000 1.023 54 R CB -0.544 29.373 30.300 -0.638 0.000 0.908 54 R HN 0.873 nan 8.270 nan 0.000 0.473 55 G N 1.341 109.941 108.800 -0.332 0.000 2.184 55 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 55 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 55 G C 0.492 175.364 174.900 -0.045 0.000 0.975 55 G CA 0.754 45.779 45.100 -0.125 0.000 0.642 55 G HN 0.562 nan 8.290 nan 0.000 0.536 56 Y N -0.398 119.936 120.300 0.056 0.000 2.458 56 Y HA 0.610 5.160 4.550 0.000 0.000 0.256 56 Y C 0.737 176.653 175.900 0.026 0.000 1.159 56 Y CA -0.473 57.654 58.100 0.046 0.000 1.261 56 Y CB -0.477 38.006 38.460 0.038 0.000 1.119 56 Y HN 0.106 nan 8.280 nan 0.000 0.524 57 T N 2.425 117.066 114.554 0.145 0.000 2.786 57 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 57 T C -0.122 174.548 174.700 -0.050 0.000 0.992 57 T CA -0.450 61.692 62.100 0.070 0.000 0.954 57 T CB 1.530 70.469 68.868 0.118 0.000 0.934 57 T HN 0.394 nan 8.240 nan 0.000 0.440 58 T N 0.615 115.047 114.554 -0.204 0.000 2.916 58 T HA 0.793 5.143 4.350 -0.000 0.000 0.292 58 T C -1.487 172.890 174.700 -0.539 0.000 1.055 58 T CA -0.817 61.147 62.100 -0.227 0.000 1.009 58 T CB 1.332 70.144 68.868 -0.093 0.000 1.118 58 T HN 0.441 nan 8.240 nan 0.000 0.497 59 Y N -0.487 119.697 120.300 -0.194 0.000 2.492 59 Y HA 0.654 5.204 4.550 -0.000 0.000 0.346 59 Y C -1.143 174.609 175.900 -0.245 0.000 0.997 59 Y CA -1.161 56.952 58.100 0.021 0.000 1.025 59 Y CB 2.129 40.781 38.460 0.320 0.000 1.263 59 Y HN 0.735 nan 8.280 nan 0.000 0.454 60 Y N 0.470 121.047 120.300 0.462 0.000 2.492 60 Y HA 0.706 5.256 4.550 -0.000 0.000 0.346 60 Y C 0.039 176.057 175.900 0.196 0.000 0.997 60 Y CA -1.527 56.658 58.100 0.142 0.000 1.025 60 Y CB 1.873 40.382 38.460 0.083 0.000 1.263 60 Y HN 0.747 nan 8.280 nan 0.000 0.454 61 A N 1.307 124.165 122.820 0.064 0.000 2.445 61 A HA 0.124 4.444 4.320 -0.000 0.000 0.242 61 A C 0.713 178.389 177.584 0.153 0.000 1.075 61 A CA -0.234 51.937 52.037 0.223 0.000 0.777 61 A CB 0.178 19.217 19.000 0.064 0.000 1.013 61 A HN 0.892 nan 8.150 nan 0.000 0.493 62 D N 1.078 121.572 120.400 0.157 0.000 2.221 62 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 62 D C 2.192 178.495 176.300 0.005 0.000 0.982 62 D CA 1.939 55.989 54.000 0.084 0.000 0.857 62 D CB -0.185 40.664 40.800 0.082 0.000 0.934 62 D HN 0.666 nan 8.370 nan 0.000 0.475 63 S N -0.221 115.470 115.700 -0.015 0.000 2.474 63 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 63 S C 1.842 176.316 174.600 -0.210 0.000 0.997 63 S CA 0.980 59.132 58.200 -0.080 0.000 0.949 63 S CB -0.116 63.050 63.200 -0.056 0.000 0.766 63 S HN 0.263 nan 8.310 nan 0.000 0.517 64 V N -2.927 116.820 119.914 -0.278 0.000 3.398 64 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 64 V C 0.330 176.182 176.094 -0.403 0.000 1.496 64 V CA -0.650 61.295 62.300 -0.591 0.000 1.044 64 V CB -0.595 30.597 31.823 -1.052 0.000 0.880 64 V HN 0.284 nan 8.190 nan 0.000 0.443 65 K N 1.715 121.993 120.400 -0.204 0.000 2.491 65 K HA 0.290 4.610 4.320 -0.000 0.000 0.279 65 K C 1.383 177.864 176.600 -0.199 0.000 1.026 65 K CA 1.444 57.627 56.287 -0.175 0.000 1.070 65 K CB -0.018 32.459 32.500 -0.038 0.000 0.887 65 K HN 0.975 nan 8.250 nan 0.000 0.481 66 G N 4.046 112.694 108.800 -0.255 0.000 2.234 66 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 66 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 66 G C 0.882 175.706 174.900 -0.126 0.000 0.987 66 G CA 0.555 45.554 45.100 -0.167 0.000 0.625 66 G HN 0.746 nan 8.290 nan 0.000 0.532 67 R N -1.355 119.068 120.500 -0.129 0.000 2.221 67 R HA 0.375 4.715 4.340 -0.000 0.000 0.195 67 R C 0.203 176.662 176.300 0.264 0.000 0.956 67 R CA 0.214 56.327 56.100 0.022 0.000 1.064 67 R CB 0.372 30.669 30.300 -0.005 0.000 1.049 67 R HN 0.263 nan 8.270 nan 0.000 0.534 68 F N 0.856 120.693 119.950 -0.188 0.000 2.458 68 F HA 0.424 4.951 4.527 0.000 0.000 0.330 68 F C 0.197 175.904 175.800 -0.155 0.000 1.082 68 F CA -1.167 56.753 58.000 -0.133 0.000 0.995 68 F CB 1.969 40.944 39.000 -0.042 0.000 1.170 68 F HN -0.306 nan 8.300 nan 0.000 0.478 69 T N 4.083 118.733 114.554 0.160 0.000 2.881 69 T HA 0.465 4.815 4.350 -0.000 0.000 0.291 69 T C -0.571 174.304 174.700 0.293 0.000 0.990 69 T CA -0.389 61.853 62.100 0.235 0.000 0.976 69 T CB 1.510 70.446 68.868 0.113 0.000 0.970 69 T HN 0.497 nan 8.240 nan 0.000 0.438 70 I N 3.561 124.399 120.570 0.446 0.000 2.428 70 I HA 0.700 4.870 4.170 -0.000 0.000 0.296 70 I C -0.034 176.272 176.117 0.316 0.000 0.985 70 I CA 0.120 61.637 61.300 0.361 0.000 1.260 70 I CB 0.791 38.999 38.000 0.348 0.000 1.389 70 I HN 0.817 nan 8.210 nan 0.000 0.484 71 S N 6.838 122.751 115.700 0.355 0.000 2.625 71 S HA 0.733 5.203 4.470 -0.000 0.000 0.271 71 S C -1.069 173.771 174.600 0.401 0.000 1.161 71 S CA -1.059 57.332 58.200 0.319 0.000 0.820 71 S CB 2.048 65.404 63.200 0.260 0.000 1.137 71 S HN 0.899 nan 8.310 nan 0.000 0.470 72 R N -0.059 120.644 120.500 0.339 0.000 2.668 72 R HA 0.696 5.036 4.340 -0.000 0.000 0.272 72 R C -2.330 174.164 176.300 0.323 0.000 1.019 72 R CA -0.663 55.643 56.100 0.343 0.000 0.894 72 R CB 1.611 32.065 30.300 0.257 0.000 1.228 72 R HN 0.584 nan 8.270 nan 0.000 0.460 73 D N 1.566 122.166 120.400 0.333 0.000 2.408 73 D HA 0.226 4.866 4.640 -0.000 0.000 0.261 73 D C -0.258 176.173 176.300 0.218 0.000 1.190 73 D CA -0.577 53.577 54.000 0.256 0.000 0.910 73 D CB 1.011 41.982 40.800 0.286 0.000 1.097 73 D HN 0.546 nan 8.370 nan 0.000 0.522 74 N N 0.772 119.625 118.700 0.255 0.000 2.137 74 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 74 N C 1.785 177.372 175.510 0.128 0.000 1.017 74 N CA 1.424 54.651 53.050 0.296 0.000 0.859 74 N CB -0.149 38.461 38.487 0.205 0.000 1.002 74 N HN 0.532 nan 8.380 nan 0.000 0.428 75 S N -0.015 115.735 115.700 0.082 0.000 2.442 75 S HA -0.043 4.427 4.470 -0.000 0.000 0.236 75 S C 1.294 175.890 174.600 -0.006 0.000 1.007 75 S CA 0.894 59.115 58.200 0.035 0.000 0.965 75 S CB -0.079 63.145 63.200 0.040 0.000 0.773 75 S HN 0.285 nan 8.310 nan 0.000 0.504 76 K N 0.898 121.286 120.400 -0.020 0.000 2.414 76 K HA 0.299 4.619 4.320 -0.000 0.000 0.204 76 K C -0.196 176.264 176.600 -0.232 0.000 1.026 76 K CA -0.192 56.047 56.287 -0.080 0.000 1.108 76 K CB -0.100 32.389 32.500 -0.020 0.000 0.855 76 K HN 0.381 nan 8.250 nan 0.000 0.517 77 N N 1.841 120.336 118.700 -0.341 0.000 2.716 77 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 77 N C -1.157 173.675 175.510 -1.130 0.000 1.033 77 N CA 0.659 53.168 53.050 -0.901 0.000 0.727 77 N CB -0.563 37.531 38.487 -0.656 0.000 0.950 77 N HN 0.134 nan 8.380 nan 0.000 0.541 78 T N 0.784 114.899 114.554 -0.731 0.000 2.886 78 T HA 0.539 4.889 4.350 -0.000 0.000 0.292 78 T C -0.452 174.054 174.700 -0.323 0.000 1.012 78 T CA -0.564 61.211 62.100 -0.542 0.000 0.982 78 T CB 2.507 71.106 68.868 -0.447 0.000 1.018 78 T HN 0.188 nan 8.240 nan 0.000 0.451 79 L N 3.389 124.468 121.223 -0.240 0.000 2.325 79 L HA 0.732 5.072 4.340 -0.000 0.000 0.278 79 L C -1.732 175.099 176.870 -0.064 0.000 1.023 79 L CA -0.480 54.362 54.840 0.003 0.000 0.811 79 L CB 0.852 42.977 42.059 0.110 0.000 1.249 79 L HN 0.647 nan 8.230 nan 0.000 0.431 80 Y N 4.307 124.885 120.300 0.464 0.000 2.536 80 Y HA 0.681 5.231 4.550 -0.000 0.000 0.347 80 Y C -0.922 175.166 175.900 0.313 0.000 1.000 80 Y CA -0.897 57.429 58.100 0.376 0.000 1.051 80 Y CB 1.977 40.538 38.460 0.170 0.000 1.259 80 Y HN 0.458 nan 8.280 nan 0.000 0.468 81 L N 2.867 124.094 121.223 0.007 0.000 2.415 81 L HA 0.453 4.793 4.340 -0.000 0.000 0.268 81 L C -1.035 175.613 176.870 -0.369 0.000 0.984 81 L CA -0.722 53.871 54.840 -0.411 0.000 0.853 81 L CB 1.379 42.629 42.059 -1.347 0.000 1.215 81 L HN 0.643 nan 8.230 nan 0.000 0.419 82 Q N 4.743 124.422 119.800 -0.202 0.000 2.294 82 Q HA 0.550 4.890 4.340 -0.000 0.000 0.257 82 Q C -1.282 174.512 176.000 -0.343 0.000 0.955 82 Q CA 0.526 56.198 55.803 -0.218 0.000 0.936 82 Q CB 0.891 29.571 28.738 -0.098 0.000 1.188 82 Q HN 0.654 nan 8.270 nan 0.000 0.420 83 M N 4.196 123.519 119.600 -0.462 0.000 2.125 83 M HA 0.474 4.954 4.480 -0.000 0.000 0.321 83 M C -0.836 175.330 176.300 -0.222 0.000 0.983 83 M CA -0.708 54.224 55.300 -0.613 0.000 0.934 83 M CB 1.487 33.454 32.600 -1.055 0.000 1.542 83 M HN 0.515 nan 8.290 nan 0.000 0.424 84 N N 0.430 119.121 118.700 -0.015 0.000 2.457 84 N HA 0.435 5.175 4.740 -0.000 0.000 0.290 84 N C -0.427 175.130 175.510 0.077 0.000 1.232 84 N CA -0.478 52.579 53.050 0.012 0.000 0.852 84 N CB 1.764 40.254 38.487 0.004 0.000 1.313 84 N HN 0.659 nan 8.380 nan 0.000 0.522 85 S N -0.259 115.462 115.700 0.034 0.000 3.477 85 S HA -0.188 4.282 4.470 -0.000 0.000 0.371 85 S C 0.222 174.861 174.600 0.065 0.000 0.965 85 S CA 0.167 58.388 58.200 0.036 0.000 1.239 85 S CB -1.658 61.557 63.200 0.024 0.000 0.918 85 S HN 0.378 nan 8.310 nan 0.000 0.498 86 L N 0.502 121.763 121.223 0.064 0.000 2.461 86 L HA 0.349 4.689 4.340 -0.000 0.000 0.272 86 L C 0.927 177.834 176.870 0.062 0.000 1.197 86 L CA 0.276 55.170 54.840 0.091 0.000 0.836 86 L CB 0.414 42.499 42.059 0.044 0.000 1.105 86 L HN 0.271 nan 8.230 nan 0.000 0.477 87 R N -0.657 119.889 120.500 0.076 0.000 2.873 87 R HA 0.288 4.628 4.340 -0.000 0.000 0.264 87 R C 1.147 177.479 176.300 0.054 0.000 1.026 87 R CA -0.063 56.067 56.100 0.049 0.000 1.002 87 R CB 1.436 31.756 30.300 0.033 0.000 1.174 87 R HN 0.729 nan 8.270 nan 0.000 0.488 88 T N -1.379 113.197 114.554 0.037 0.000 2.699 88 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 88 T C 0.896 175.624 174.700 0.047 0.000 1.036 88 T CA 1.714 63.836 62.100 0.036 0.000 1.147 88 T CB -0.237 68.646 68.868 0.024 0.000 0.862 88 T HN 0.610 nan 8.240 nan 0.000 0.446 89 E N 1.546 121.772 120.200 0.044 0.000 2.478 89 E HA -0.004 4.346 4.350 -0.000 0.000 0.198 89 E C 1.447 178.091 176.600 0.074 0.000 1.046 89 E CA 0.714 57.140 56.400 0.044 0.000 0.870 89 E CB -0.248 29.468 29.700 0.026 0.000 0.818 89 E HN 0.574 nan 8.360 nan 0.000 0.527 90 D N 0.444 120.916 120.400 0.119 0.000 2.340 90 D HA -0.014 4.626 4.640 -0.000 0.000 0.220 90 D C -0.068 176.383 176.300 0.251 0.000 1.039 90 D CA 0.369 54.507 54.000 0.229 0.000 0.866 90 D CB 0.006 41.000 40.800 0.323 0.000 0.913 90 D HN 0.038 nan 8.370 nan 0.000 0.523 91 T N 1.558 116.199 114.554 0.146 0.000 2.871 91 T HA 0.383 4.733 4.350 -0.000 0.000 0.296 91 T C 0.255 175.017 174.700 0.104 0.000 0.998 91 T CA 0.157 62.332 62.100 0.126 0.000 1.162 91 T CB 0.708 69.617 68.868 0.068 0.000 0.947 91 T HN 0.182 nan 8.240 nan 0.000 0.536 92 A N 3.071 125.968 122.820 0.129 0.000 2.522 92 A HA 0.550 4.870 4.320 -0.000 0.000 0.291 92 A C -1.071 176.526 177.584 0.022 0.000 1.039 92 A CA -0.871 51.162 52.037 -0.008 0.000 0.643 92 A CB 0.711 19.566 19.000 -0.241 0.000 1.310 92 A HN 0.568 nan 8.150 nan 0.000 0.436 93 V N 1.281 121.145 119.914 -0.083 0.000 2.461 93 V HA 0.416 4.536 4.120 -0.000 0.000 0.275 93 V C -0.843 175.047 176.094 -0.342 0.000 1.047 93 V CA 0.047 62.246 62.300 -0.170 0.000 0.955 93 V CB 0.408 32.084 31.823 -0.246 0.000 0.988 93 V HN 0.652 nan 8.190 nan 0.000 0.471 94 Y N 4.152 124.276 120.300 -0.293 0.000 2.342 94 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 94 Y C -0.322 175.486 175.900 -0.153 0.000 1.067 94 Y CA -0.574 57.473 58.100 -0.089 0.000 1.128 94 Y CB 1.391 39.853 38.460 0.002 0.000 1.200 94 Y HN 0.531 nan 8.280 nan 0.000 0.464 95 Y N 1.033 121.595 120.300 0.436 0.000 2.409 95 Y HA 0.419 4.969 4.550 -0.000 0.000 0.343 95 Y C -0.138 175.969 175.900 0.346 0.000 0.973 95 Y CA -1.115 57.203 58.100 0.364 0.000 1.064 95 Y CB 1.448 40.045 38.460 0.229 0.000 1.207 95 Y HN 0.618 nan 8.280 nan 0.000 0.452 96 c N 3.223 121.943 118.600 0.201 0.000 2.527 96 c HA 0.853 5.423 4.570 -0.000 0.000 0.396 96 c C 0.144 174.275 174.090 0.068 0.000 1.289 96 c CA -0.214 55.956 56.329 -0.265 0.000 2.047 96 c CB -1.461 40.820 42.510 -0.382 0.000 2.568 96 c HN 0.838 nan 8.230 nan 0.000 0.573 97 A N 5.839 128.653 122.820 -0.009 0.000 2.374 97 A HA 0.622 4.942 4.320 -0.000 0.000 0.305 97 A C -0.825 176.692 177.584 -0.112 0.000 1.053 97 A CA -0.589 51.433 52.037 -0.025 0.000 0.726 97 A CB 0.775 19.829 19.000 0.090 0.000 1.229 97 A HN 0.912 nan 8.150 nan 0.000 0.431 98 K N 3.985 124.258 120.400 -0.210 0.000 2.262 98 K HA 0.467 4.787 4.320 -0.000 0.000 0.282 98 K C -2.615 173.835 176.600 -0.249 0.000 1.066 98 K CA -1.906 54.215 56.287 -0.278 0.000 0.901 98 K CB 0.909 33.054 32.500 -0.593 0.000 1.089 98 K HN 0.411 nan 8.250 nan 0.000 0.476 99 P HA -0.044 nan 4.420 nan 0.000 0.274 99 P C 0.675 177.935 177.300 -0.067 0.000 1.231 99 P CA -0.356 62.671 63.100 -0.121 0.000 0.790 99 P CB 0.262 31.889 31.700 -0.122 0.000 0.951 100 W N 2.294 123.577 121.300 -0.029 0.000 2.402 100 W HA -0.081 4.579 4.660 -0.000 0.000 0.286 100 W C -0.393 176.216 176.519 0.151 0.000 1.221 100 W CA 0.370 57.723 57.345 0.013 0.000 1.257 100 W CB -1.258 28.197 29.460 -0.009 0.000 1.120 100 W HN 0.223 nan 8.180 nan 0.000 0.551 101 Y N 4.198 123.898 120.300 -1.001 0.000 2.341 101 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 101 Y C -1.543 174.076 175.900 -0.469 0.000 0.997 101 Y CA -3.046 54.494 58.100 -0.934 0.000 1.149 101 Y CB 1.040 38.635 38.460 -1.442 0.000 1.171 101 Y HN -0.336 nan 8.280 nan 0.000 0.494 102 P HA -0.161 nan 4.420 nan 0.000 0.219 102 P C 0.357 177.044 177.300 -1.022 0.000 1.146 102 P CA 1.739 64.159 63.100 -1.134 0.000 0.808 102 P CB 0.021 30.717 31.700 -1.673 0.000 0.779 103 F N -3.200 116.377 119.950 -0.621 0.000 2.664 103 F HA 0.274 4.801 4.527 0.000 0.000 0.303 103 F C 1.093 176.820 175.800 -0.122 0.000 1.092 103 F CA -0.473 57.347 58.000 -0.299 0.000 1.305 103 F CB -0.327 38.530 39.000 -0.238 0.000 1.054 103 F HN -0.170 nan 8.300 nan 0.000 0.565 104 M N 1.445 121.048 119.600 0.006 0.000 2.201 104 M HA 0.436 4.916 4.480 -0.000 0.000 0.345 104 M C 0.513 176.755 176.300 -0.098 0.000 1.352 104 M CA -0.587 54.688 55.300 -0.043 0.000 1.218 104 M CB 0.360 32.903 32.600 -0.095 0.000 1.512 104 M HN 0.093 nan 8.290 nan 0.000 0.447 105 A N 2.599 125.325 122.820 -0.157 0.000 2.431 105 A HA 0.276 4.596 4.320 -0.000 0.000 0.239 105 A C 1.192 178.655 177.584 -0.202 0.000 1.230 105 A CA 0.528 52.513 52.037 -0.087 0.000 0.928 105 A CB -0.088 18.942 19.000 0.050 0.000 1.006 105 A HN 0.811 nan 8.150 nan 0.000 0.520 106 S N -1.443 113.937 115.700 -0.533 0.000 2.603 106 S HA 0.407 4.877 4.470 -0.000 0.000 0.232 106 S C 0.139 173.941 174.600 -1.331 0.000 1.016 106 S CA -0.259 57.417 58.200 -0.873 0.000 0.976 106 S CB 0.218 62.833 63.200 -0.975 0.000 0.921 106 S HN 0.330 nan 8.310 nan 0.000 0.516 107 K N 0.224 120.115 120.400 -0.849 0.000 2.562 107 K HA 0.518 4.838 4.320 -0.000 0.000 0.267 107 K C -0.326 176.122 176.600 -0.253 0.000 0.938 107 K CA -0.462 55.394 56.287 -0.719 0.000 0.840 107 K CB 1.778 34.004 32.500 -0.457 0.000 1.390 107 K HN 0.203 nan 8.250 nan 0.000 0.428 108 G N 0.539 109.310 108.800 -0.048 0.000 2.616 108 G HA2 0.443 4.403 3.960 -0.000 0.000 0.268 108 G HA3 0.443 4.403 3.960 -0.000 0.000 0.268 108 G C -0.592 174.361 174.900 0.088 0.000 1.213 108 G CA -0.186 44.997 45.100 0.139 0.000 0.926 108 G HN 0.570 nan 8.290 nan 0.000 0.523 109 S N -2.059 113.719 115.700 0.130 0.000 2.607 109 S HA 0.334 4.804 4.470 -0.000 0.000 0.273 109 S C 0.730 175.357 174.600 0.045 0.000 1.148 109 S CA 0.135 58.400 58.200 0.107 0.000 0.833 109 S CB 1.858 65.218 63.200 0.266 0.000 1.130 109 S HN 0.814 nan 8.310 nan 0.000 0.470 110 E N 0.491 120.590 120.200 -0.169 0.000 2.338 110 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 110 E C 0.471 176.833 176.600 -0.396 0.000 1.007 110 E CA 0.944 57.168 56.400 -0.294 0.000 0.849 110 E CB -0.543 28.822 29.700 -0.558 0.000 0.774 110 E HN 0.741 nan 8.360 nan 0.000 0.506 111 F N 1.601 121.509 119.950 -0.070 0.000 2.727 111 F HA 0.190 4.717 4.527 -0.000 0.000 0.302 111 F C 0.410 175.971 175.800 -0.397 0.000 1.097 111 F CA -0.854 57.013 58.000 -0.221 0.000 1.330 111 F CB 0.319 39.164 39.000 -0.258 0.000 1.084 111 F HN -0.206 nan 8.300 nan 0.000 0.578 112 D N -0.073 120.107 120.400 -0.367 0.000 2.368 112 D HA -0.018 4.622 4.640 -0.000 0.000 0.240 112 D C -0.520 175.056 176.300 -1.206 0.000 1.169 112 D CA 0.467 54.042 54.000 -0.709 0.000 0.906 112 D CB 0.477 40.820 40.800 -0.761 0.000 1.187 112 D HN 0.094 nan 8.370 nan 0.000 0.435 113 Y N -0.021 119.812 120.300 -0.778 0.000 2.334 113 Y HA 0.330 4.880 4.550 0.000 0.000 0.328 113 Y C 0.306 175.784 175.900 -0.703 0.000 1.130 113 Y CA -0.543 57.171 58.100 -0.643 0.000 1.163 113 Y CB 1.205 39.434 38.460 -0.385 0.000 1.207 113 Y HN 0.152 nan 8.280 nan 0.000 0.471 114 W N 0.775 122.151 121.300 0.126 0.000 2.882 114 W HA 0.536 5.196 4.660 -0.000 0.000 0.345 114 W C 0.187 176.783 176.519 0.128 0.000 1.125 114 W CA -1.583 55.816 57.345 0.088 0.000 1.167 114 W CB 1.550 30.995 29.460 -0.025 0.000 1.431 114 W HN 0.685 nan 8.180 nan 0.000 0.543 115 G N 0.258 109.309 108.800 0.419 0.000 2.563 115 G HA2 0.103 4.063 3.960 -0.000 0.000 0.283 115 G HA3 0.103 4.063 3.960 -0.000 0.000 0.283 115 G C 0.475 175.616 174.900 0.401 0.000 1.309 115 G CA -0.282 45.008 45.100 0.317 0.000 1.022 115 G HN 0.515 nan 8.290 nan 0.000 0.501 116 Q N -0.391 119.578 119.800 0.281 0.000 2.369 116 Q HA 0.190 4.530 4.340 -0.000 0.000 0.206 116 Q C 1.264 177.426 176.000 0.270 0.000 0.963 116 Q CA 0.723 56.690 55.803 0.272 0.000 0.894 116 Q CB 0.008 28.841 28.738 0.159 0.000 0.965 116 Q HN 0.995 nan 8.270 nan 0.000 0.475 117 G N 0.571 109.476 108.800 0.175 0.000 2.663 117 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 117 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 117 G C -0.854 174.008 174.900 -0.064 0.000 1.288 117 G CA -0.275 44.726 45.100 -0.166 0.000 0.836 117 G HN 0.092 nan 8.290 nan 0.000 0.584 118 T N -0.329 114.176 114.554 -0.080 0.000 2.916 118 T HA 0.615 4.965 4.350 -0.000 0.000 0.298 118 T C -0.336 174.360 174.700 -0.008 0.000 1.031 118 T CA -0.515 61.579 62.100 -0.009 0.000 0.993 118 T CB 0.900 69.790 68.868 0.036 0.000 1.045 118 T HN 0.882 nan 8.240 nan 0.000 0.454 119 L N 4.428 125.649 121.223 -0.004 0.000 2.305 119 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 119 L C -0.196 176.690 176.870 0.027 0.000 1.085 119 L CA -0.413 54.438 54.840 0.019 0.000 0.813 119 L CB 1.498 43.562 42.059 0.008 0.000 1.157 119 L HN 0.374 nan 8.230 nan 0.000 0.436 120 V N 2.123 122.088 119.914 0.084 0.000 2.487 120 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 120 V C -0.213 175.920 176.094 0.064 0.000 1.028 120 V CA -0.417 61.908 62.300 0.041 0.000 0.860 120 V CB 2.023 33.849 31.823 0.005 0.000 0.991 120 V HN 0.802 nan 8.190 nan 0.000 0.427 121 T N 4.354 118.922 114.554 0.023 0.000 2.840 121 T HA 0.556 4.906 4.350 -0.000 0.000 0.287 121 T C -0.607 174.102 174.700 0.016 0.000 0.991 121 T CA -0.406 61.710 62.100 0.027 0.000 0.964 121 T CB 1.550 70.427 68.868 0.015 0.000 0.954 121 T HN 0.322 nan 8.240 nan 0.000 0.438 122 V N 3.660 123.591 119.914 0.028 0.000 2.349 122 V HA 0.780 4.900 4.120 -0.000 0.000 0.284 122 V C -0.049 176.056 176.094 0.019 0.000 1.014 122 V CA -0.649 61.664 62.300 0.021 0.000 0.826 122 V CB 0.927 32.772 31.823 0.035 0.000 1.009 122 V HN 1.013 nan 8.190 nan 0.000 0.431 123 S N 3.285 118.991 115.700 0.011 0.000 2.579 123 S HA 0.954 5.424 4.470 -0.000 0.000 0.272 123 S C -0.698 173.905 174.600 0.005 0.000 1.141 123 S CA -0.064 58.142 58.200 0.010 0.000 0.843 123 S CB 2.465 65.671 63.200 0.010 0.000 1.122 123 S HN 1.025 nan 8.310 nan 0.000 0.468 124 S N 0.000 115.703 115.700 0.006 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.202 58.200 0.003 0.000 1.107 124 S CB 0.000 63.201 63.200 0.001 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517