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 5lym_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 0.000 176.612 176.600 0.021 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.416 32.500 -0.141 0.000 1.064 2 V N 4.934 124.852 119.914 0.008 0.000 2.347 2 V HA 0.449 4.566 4.120 -0.003 0.000 0.280 2 V C -0.398 175.747 176.094 0.085 0.000 1.021 2 V CA -0.567 61.803 62.300 0.116 0.000 0.847 2 V CB 0.608 32.497 31.823 0.110 0.000 0.990 2 V HN 0.561 nan 8.190 nan 0.000 0.444 3 F N 2.561 122.535 119.950 0.040 0.000 2.410 3 F HA 0.545 5.070 4.527 -0.004 0.000 0.334 3 F C 1.317 177.062 175.800 -0.093 0.000 1.134 3 F CA 0.320 58.285 58.000 -0.059 0.000 1.227 3 F CB 0.711 39.616 39.000 -0.159 0.000 1.194 3 F HN 0.550 nan 8.300 nan 0.000 0.571 4 G N 1.562 110.404 108.800 0.070 0.000 2.527 4 G HA2 0.165 4.123 3.960 -0.003 0.000 0.248 4 G HA3 0.165 4.123 3.960 -0.003 0.000 0.248 4 G C 0.841 175.622 174.900 -0.198 0.000 1.231 4 G CA -0.538 44.556 45.100 -0.011 0.000 0.838 4 G HN 0.803 nan 8.290 nan 0.000 0.570 5 R N 0.354 120.718 120.500 -0.227 0.000 2.083 5 R HA -0.128 4.210 4.340 -0.003 0.000 0.237 5 R C 2.207 178.393 176.300 -0.191 0.000 1.137 5 R CA 2.149 58.038 56.100 -0.352 0.000 0.951 5 R CB -0.530 29.786 30.300 0.026 0.000 0.851 5 R HN 0.552 nan 8.270 nan 0.000 0.434 6 c N 0.473 119.034 118.600 -0.064 0.000 2.464 6 c HA 0.033 4.600 4.570 -0.003 0.000 0.278 6 c C 2.443 176.520 174.090 -0.021 0.000 1.375 6 c CA 0.373 56.686 56.329 -0.027 0.000 1.761 6 c CB -0.616 41.895 42.510 0.001 0.000 1.944 6 c HN 0.653 nan 8.230 nan 0.000 0.509 7 E N 1.045 121.245 120.200 -0.001 0.000 2.031 7 E HA -0.248 4.100 4.350 -0.003 0.000 0.193 7 E C 2.063 178.727 176.600 0.106 0.000 0.994 7 E CA 1.210 57.659 56.400 0.083 0.000 0.800 7 E CB -0.207 29.570 29.700 0.128 0.000 0.752 7 E HN 0.467 nan 8.360 nan 0.000 0.447 8 L N 1.021 122.224 121.223 -0.032 0.000 2.046 8 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 8 L C 2.338 179.059 176.870 -0.249 0.000 1.077 8 L CA 2.241 56.854 54.840 -0.379 0.000 0.747 8 L CB -0.840 40.825 42.059 -0.657 0.000 0.896 8 L HN 0.225 nan 8.230 nan 0.000 0.432 9 A N -0.601 122.126 122.820 -0.155 0.000 1.908 9 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 9 A C 2.445 180.003 177.584 -0.043 0.000 1.181 9 A CA 1.950 53.946 52.037 -0.069 0.000 0.627 9 A CB -1.151 17.842 19.000 -0.012 0.000 0.818 9 A HN 0.576 nan 8.150 nan 0.000 0.445 10 A N -0.217 122.588 122.820 -0.025 0.000 1.898 10 A HA 0.189 4.507 4.320 -0.003 0.000 0.216 10 A C 2.517 180.102 177.584 0.002 0.000 1.181 10 A CA 2.015 54.051 52.037 -0.002 0.000 0.620 10 A CB -1.035 17.974 19.000 0.016 0.000 0.819 10 A HN 1.075 nan 8.150 nan 0.000 0.442 11 A N -0.580 122.241 122.820 0.003 0.000 1.908 11 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 11 A C 2.276 179.886 177.584 0.044 0.000 1.181 11 A CA 1.926 53.991 52.037 0.047 0.000 0.627 11 A CB -0.522 18.471 19.000 -0.011 0.000 0.818 11 A HN 0.537 nan 8.150 nan 0.000 0.445 12 M N -1.171 118.372 119.600 -0.094 0.000 2.156 12 M HA -0.098 4.380 4.480 -0.003 0.000 0.264 12 M C 2.300 178.539 176.300 -0.102 0.000 1.067 12 M CA 1.792 57.000 55.300 -0.154 0.000 1.131 12 M CB -0.216 32.261 32.600 -0.205 0.000 1.368 12 M HN 0.470 nan 8.290 nan 0.000 0.416 13 K N 0.497 120.863 120.400 -0.056 0.000 2.057 13 K HA -0.183 4.135 4.320 -0.003 0.000 0.206 13 K C 2.052 178.625 176.600 -0.045 0.000 1.050 13 K CA 1.371 57.634 56.287 -0.040 0.000 0.935 13 K CB -0.049 32.444 32.500 -0.011 0.000 0.715 13 K HN 0.123 nan 8.250 nan 0.000 0.439 14 R N -0.353 120.124 120.500 -0.037 0.000 2.159 14 R HA -0.132 4.206 4.340 -0.003 0.000 0.237 14 R C 0.836 177.015 176.300 -0.201 0.000 1.131 14 R CA 1.586 57.626 56.100 -0.100 0.000 0.982 14 R CB -0.067 30.175 30.300 -0.096 0.000 0.868 14 R HN 0.354 nan 8.270 nan 0.000 0.453 15 H N -1.995 116.989 119.070 -0.144 0.000 2.505 15 H HA 0.275 4.829 4.556 -0.003 0.000 0.289 15 H C 0.746 175.934 175.328 -0.234 0.000 1.052 15 H CA 0.557 56.496 56.048 -0.181 0.000 1.156 15 H CB 1.163 30.798 29.762 -0.212 0.000 1.507 15 H HN 0.409 nan 8.280 nan 0.000 0.548 16 G N 0.506 109.237 108.800 -0.114 0.000 2.136 16 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.242 16 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.242 16 G C 0.922 175.703 174.900 -0.198 0.000 0.989 16 G CA 0.391 45.417 45.100 -0.123 0.000 0.682 16 G HN 0.446 nan 8.290 nan 0.000 0.522 17 L N 0.081 121.113 121.223 -0.319 0.000 2.418 17 L HA 0.182 4.520 4.340 -0.003 0.000 0.218 17 L C 1.243 178.025 176.870 -0.147 0.000 1.125 17 L CA 0.352 54.870 54.840 -0.537 0.000 0.835 17 L CB 0.019 41.400 42.059 -1.131 0.000 0.953 17 L HN 0.253 nan 8.230 nan 0.000 0.454 18 D N 1.049 121.456 120.400 0.013 0.000 2.358 18 D HA -0.025 4.613 4.640 -0.003 0.000 0.258 18 D C 0.513 176.932 176.300 0.197 0.000 1.223 18 D CA 0.289 54.379 54.000 0.149 0.000 0.886 18 D CB 0.241 41.101 40.800 0.101 0.000 1.120 18 D HN 0.044 nan 8.370 nan 0.000 0.482 19 N N 2.322 121.190 118.700 0.279 0.000 2.800 19 N HA -0.306 4.432 4.740 -0.003 0.000 0.250 19 N C -0.655 174.993 175.510 0.230 0.000 1.078 19 N CA 0.390 53.572 53.050 0.221 0.000 0.804 19 N CB -2.060 36.497 38.487 0.116 0.000 1.135 19 N HN 0.539 nan 8.380 nan 0.000 0.565 20 Y N 2.327 122.758 120.300 0.218 0.000 2.544 20 Y HA 0.102 4.650 4.550 -0.004 0.000 0.330 20 Y C 1.606 177.691 175.900 0.308 0.000 1.136 20 Y CA 0.497 58.706 58.100 0.180 0.000 1.417 20 Y CB 0.392 38.895 38.460 0.071 0.000 1.229 20 Y HN 0.164 nan 8.280 nan 0.000 0.532 21 R N 4.174 124.470 120.500 -0.340 0.000 3.758 21 R HA -0.226 4.112 4.340 -0.003 0.000 0.299 21 R C 0.790 177.054 176.300 -0.060 0.000 1.182 21 R CA 1.038 57.050 56.100 -0.146 0.000 0.809 21 R CB -1.763 28.522 30.300 -0.025 0.000 1.249 21 R HN 1.565 nan 8.270 nan 0.000 0.497 22 G N -1.358 107.402 108.800 -0.066 0.000 2.148 22 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.254 22 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.254 22 G C -0.383 174.411 174.900 -0.176 0.000 0.981 22 G CA 0.571 45.585 45.100 -0.142 0.000 0.670 22 G HN 0.415 nan 8.290 nan 0.000 0.528 23 Y N 1.806 122.188 120.300 0.136 0.000 2.369 23 Y HA 0.563 5.111 4.550 -0.003 0.000 0.337 23 Y C 1.134 177.169 175.900 0.224 0.000 0.961 23 Y CA -0.397 57.768 58.100 0.108 0.000 1.186 23 Y CB 1.395 39.812 38.460 -0.071 0.000 1.139 23 Y HN 0.166 nan 8.280 nan 0.000 0.494 24 S N 3.521 119.388 115.700 0.279 0.000 2.554 24 S HA -0.113 4.355 4.470 -0.003 0.000 0.290 24 S C 1.414 176.230 174.600 0.361 0.000 1.309 24 S CA -0.503 57.855 58.200 0.263 0.000 1.047 24 S CB 0.461 63.786 63.200 0.208 0.000 0.828 24 S HN 0.765 nan 8.310 nan 0.000 0.509 25 L N 3.811 125.235 121.223 0.335 0.000 2.089 25 L HA -0.134 4.204 4.340 -0.003 0.000 0.213 25 L C 2.251 179.301 176.870 0.300 0.000 1.079 25 L CA 2.419 57.462 54.840 0.338 0.000 0.758 25 L CB -1.334 40.840 42.059 0.192 0.000 0.891 25 L HN 0.872 nan 8.230 nan 0.000 0.433 26 G N -1.177 107.777 108.800 0.257 0.000 2.432 26 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.219 26 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.219 26 G C 1.492 176.529 174.900 0.229 0.000 1.135 26 G CA 0.715 45.985 45.100 0.283 0.000 0.767 26 G HN 0.467 nan 8.290 nan 0.000 0.550 27 N N 0.316 119.128 118.700 0.187 0.000 2.084 27 N HA -0.120 4.618 4.740 -0.003 0.000 0.190 27 N C 1.978 177.417 175.510 -0.117 0.000 1.030 27 N CA 1.219 54.333 53.050 0.107 0.000 0.849 27 N CB -0.321 38.181 38.487 0.026 0.000 1.012 27 N HN 0.593 nan 8.380 nan 0.000 0.423 28 W N 1.181 122.452 121.300 -0.048 0.000 2.379 28 W HA -0.059 4.599 4.660 -0.004 0.000 0.307 28 W C 2.390 178.811 176.519 -0.164 0.000 1.200 28 W CA 0.188 57.417 57.345 -0.194 0.000 1.297 28 W CB -0.741 28.611 29.460 -0.181 0.000 1.140 28 W HN -0.188 nan 8.180 nan 0.000 0.507 29 V N -0.376 119.617 119.914 0.130 0.000 2.343 29 V HA -0.351 3.767 4.120 -0.003 0.000 0.247 29 V C 2.174 178.196 176.094 -0.120 0.000 1.051 29 V CA 1.718 64.069 62.300 0.085 0.000 1.036 29 V CB -1.343 30.589 31.823 0.182 0.000 0.654 29 V HN 0.438 nan 8.190 nan 0.000 0.451 30 c N 0.373 118.753 118.600 -0.366 0.000 2.429 30 c HA -0.120 4.448 4.570 -0.003 0.000 0.277 30 c C 3.094 176.954 174.090 -0.384 0.000 1.262 30 c CA 0.940 56.765 56.329 -0.840 0.000 1.733 30 c CB -1.212 40.904 42.510 -0.656 0.000 2.010 30 c HN 0.590 nan 8.230 nan 0.000 0.483 31 A N 0.350 123.096 122.820 -0.123 0.000 1.877 31 A HA 0.091 4.409 4.320 -0.003 0.000 0.216 31 A C 2.486 179.968 177.584 -0.170 0.000 1.186 31 A CA 2.292 54.286 52.037 -0.072 0.000 0.620 31 A CB -1.279 17.559 19.000 -0.271 0.000 0.822 31 A HN 0.850 nan 8.150 nan 0.000 0.443 32 A N -0.239 122.480 122.820 -0.168 0.000 1.933 32 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 32 A C 2.049 179.470 177.584 -0.271 0.000 1.175 32 A CA 2.418 54.393 52.037 -0.104 0.000 0.628 32 A CB -0.409 18.628 19.000 0.062 0.000 0.814 32 A HN 0.484 nan 8.150 nan 0.000 0.444 33 K N -0.366 119.683 120.400 -0.586 0.000 2.009 33 K HA -0.113 4.205 4.320 -0.003 0.000 0.210 33 K C 1.259 177.307 176.600 -0.920 0.000 1.049 33 K CA 1.973 57.504 56.287 -1.260 0.000 0.929 33 K CB -0.672 30.894 32.500 -1.557 0.000 0.714 33 K HN 0.371 nan 8.250 nan 0.000 0.440 34 F N 1.116 120.850 119.950 -0.361 0.000 2.615 34 F HA 0.124 4.648 4.527 -0.004 0.000 0.297 34 F C 2.070 177.793 175.800 -0.128 0.000 1.124 34 F CA 0.493 58.364 58.000 -0.215 0.000 1.451 34 F CB -0.059 38.836 39.000 -0.175 0.000 1.103 34 F HN 0.079 nan 8.300 nan 0.000 0.569 35 E N -0.080 120.119 120.200 -0.001 0.000 2.051 35 E HA -0.069 4.279 4.350 -0.003 0.000 0.189 35 E C 2.028 178.627 176.600 -0.002 0.000 0.979 35 E CA 1.711 58.132 56.400 0.035 0.000 0.803 35 E CB -0.385 29.348 29.700 0.054 0.000 0.761 35 E HN 0.391 nan 8.360 nan 0.000 0.451 36 S N -0.637 115.028 115.700 -0.059 0.000 2.733 36 S HA 0.095 4.562 4.470 -0.003 0.000 0.247 36 S C 0.459 175.010 174.600 -0.082 0.000 1.043 36 S CA 0.170 58.351 58.200 -0.031 0.000 1.066 36 S CB 0.180 63.390 63.200 0.018 0.000 1.045 36 S HN 0.098 nan 8.310 nan 0.000 0.586 37 N N 1.396 119.953 118.700 -0.238 0.000 2.725 37 N HA -0.233 4.505 4.740 -0.003 0.000 0.251 37 N C -0.528 174.857 175.510 -0.209 0.000 1.031 37 N CA 0.808 53.633 53.050 -0.375 0.000 0.720 37 N CB -2.412 35.958 38.487 -0.194 0.000 0.930 37 N HN 0.524 nan 8.380 nan 0.000 0.543 38 F N -3.986 115.941 119.950 -0.037 0.000 3.034 38 F HA -0.290 4.235 4.527 -0.004 0.000 0.286 38 F C 0.800 176.661 175.800 0.101 0.000 0.804 38 F CA 0.825 58.837 58.000 0.020 0.000 1.161 38 F CB -2.151 36.883 39.000 0.056 0.000 1.317 38 F HN 0.493 nan 8.300 nan 0.000 0.453 39 N N 0.684 119.507 118.700 0.206 0.000 2.424 39 N HA 0.339 5.077 4.740 -0.003 0.000 0.271 39 N C 1.076 176.679 175.510 0.155 0.000 0.985 39 N CA 0.386 53.538 53.050 0.169 0.000 0.921 39 N CB 1.325 39.872 38.487 0.100 0.000 1.149 39 N HN 0.160 nan 8.380 nan 0.000 0.492 40 T N 0.455 115.116 114.554 0.179 0.000 3.007 40 T HA -0.071 4.277 4.350 -0.003 0.000 0.270 40 T C 0.839 175.611 174.700 0.120 0.000 1.107 40 T CA 1.021 63.215 62.100 0.157 0.000 1.118 40 T CB -0.011 68.969 68.868 0.186 0.000 0.889 40 T HN 0.486 nan 8.240 nan 0.000 0.506 41 Q N 0.704 120.566 119.800 0.103 0.000 2.319 41 Q HA 0.445 4.783 4.340 -0.003 0.000 0.202 41 Q C 0.869 176.920 176.000 0.085 0.000 0.896 41 Q CA 0.070 55.928 55.803 0.093 0.000 0.942 41 Q CB 0.279 29.059 28.738 0.071 0.000 1.083 41 Q HN 0.716 nan 8.270 nan 0.000 0.510 42 A N 2.070 124.935 122.820 0.075 0.000 2.477 42 A HA 0.341 4.659 4.320 -0.003 0.000 0.246 42 A C 0.442 178.038 177.584 0.019 0.000 1.078 42 A CA 0.220 52.284 52.037 0.044 0.000 0.770 42 A CB 0.109 19.132 19.000 0.038 0.000 1.011 42 A HN 0.213 nan 8.150 nan 0.000 0.494 43 T N 0.184 114.719 114.554 -0.032 0.000 2.900 43 T HA 0.674 5.021 4.350 -0.003 0.000 0.295 43 T C -0.828 173.799 174.700 -0.122 0.000 1.044 43 T CA -0.930 61.082 62.100 -0.146 0.000 0.995 43 T CB 1.385 70.137 68.868 -0.194 0.000 1.072 43 T HN 0.542 nan 8.240 nan 0.000 0.473 44 N N 0.711 119.314 118.700 -0.162 0.000 2.352 44 N HA 0.473 5.211 4.740 -0.003 0.000 0.291 44 N C -1.057 174.378 175.510 -0.124 0.000 1.040 44 N CA -0.855 52.135 53.050 -0.100 0.000 0.864 44 N CB 1.628 40.085 38.487 -0.049 0.000 1.440 44 N HN 0.351 nan 8.380 nan 0.000 0.483 45 R N 2.075 122.523 120.500 -0.087 0.000 2.265 45 R HA 0.345 4.683 4.340 -0.003 0.000 0.314 45 R C -0.627 175.647 176.300 -0.043 0.000 1.053 45 R CA -0.278 55.779 56.100 -0.072 0.000 0.931 45 R CB -0.001 30.271 30.300 -0.047 0.000 1.024 45 R HN 0.661 nan 8.270 nan 0.000 0.457 46 N N 0.688 119.367 118.700 -0.036 0.000 2.476 46 N HA 0.116 4.854 4.740 -0.003 0.000 0.275 46 N C 0.893 176.395 175.510 -0.014 0.000 1.190 46 N CA -0.167 52.874 53.050 -0.016 0.000 0.977 46 N CB 1.027 39.513 38.487 -0.003 0.000 1.200 46 N HN 0.443 nan 8.380 nan 0.000 0.515 47 T N -1.580 112.970 114.554 -0.006 0.000 2.833 47 T HA -0.129 4.219 4.350 -0.003 0.000 0.269 47 T C 0.708 175.401 174.700 -0.011 0.000 1.054 47 T CA 1.011 63.108 62.100 -0.007 0.000 1.135 47 T CB -0.194 68.673 68.868 -0.001 0.000 0.869 47 T HN 0.391 nan 8.240 nan 0.000 0.466 48 D N 1.930 122.323 120.400 -0.011 0.000 2.254 48 D HA -0.060 4.577 4.640 -0.003 0.000 0.201 48 D C 1.959 178.235 176.300 -0.039 0.000 0.998 48 D CA 1.685 55.670 54.000 -0.025 0.000 0.885 48 D CB -0.907 39.873 40.800 -0.033 0.000 0.915 48 D HN 0.690 nan 8.370 nan 0.000 0.460 49 G N -0.372 108.409 108.800 -0.033 0.000 2.175 49 G HA2 -0.276 3.681 3.960 -0.003 0.000 0.244 49 G HA3 -0.276 3.681 3.960 -0.003 0.000 0.244 49 G C 0.485 175.362 174.900 -0.039 0.000 0.982 49 G CA 0.663 45.743 45.100 -0.034 0.000 0.641 49 G HN 0.663 nan 8.290 nan 0.000 0.527 50 S N -0.587 115.083 115.700 -0.049 0.000 2.669 50 S HA 0.810 5.278 4.470 -0.003 0.000 0.270 50 S C -0.112 174.470 174.600 -0.031 0.000 1.225 50 S CA 0.480 58.653 58.200 -0.046 0.000 0.991 50 S CB 2.290 65.444 63.200 -0.078 0.000 0.987 50 S HN 0.687 nan 8.310 nan 0.000 0.552 51 T N 1.260 115.800 114.554 -0.023 0.000 2.912 51 T HA 0.432 4.780 4.350 -0.003 0.000 0.299 51 T C -1.728 172.854 174.700 -0.198 0.000 1.052 51 T CA -0.728 61.271 62.100 -0.168 0.000 0.996 51 T CB 1.431 70.118 68.868 -0.302 0.000 1.070 51 T HN 0.629 nan 8.240 nan 0.000 0.465 52 D N 1.841 122.101 120.400 -0.233 0.000 2.225 52 D HA 0.357 4.995 4.640 -0.003 0.000 0.248 52 D C -0.864 175.265 176.300 -0.286 0.000 1.096 52 D CA 0.056 53.992 54.000 -0.107 0.000 0.863 52 D CB 1.030 41.829 40.800 -0.000 0.000 1.156 52 D HN 0.422 nan 8.370 nan 0.000 0.450 53 Y N 0.430 120.786 120.300 0.095 0.000 2.364 53 Y HA 0.510 5.058 4.550 -0.004 0.000 0.340 53 Y C 1.154 177.104 175.900 0.083 0.000 0.975 53 Y CA -0.286 57.861 58.100 0.080 0.000 1.089 53 Y CB 2.124 40.628 38.460 0.073 0.000 1.192 53 Y HN 0.652 nan 8.280 nan 0.000 0.454 54 G N 1.861 110.787 108.800 0.211 0.000 2.660 54 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.247 54 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.247 54 G C 0.439 175.406 174.900 0.112 0.000 1.328 54 G CA -0.223 44.973 45.100 0.159 0.000 0.884 54 G HN 0.794 nan 8.290 nan 0.000 0.531 55 I N -0.214 120.407 120.570 0.084 0.000 2.454 55 I HA 0.046 4.214 4.170 -0.003 0.000 0.254 55 I C 1.916 178.047 176.117 0.024 0.000 1.156 55 I CA 1.385 62.716 61.300 0.052 0.000 1.433 55 I CB -0.119 37.889 38.000 0.013 0.000 1.082 55 I HN 0.356 nan 8.210 nan 0.000 0.432 56 L N 0.188 121.441 121.223 0.050 0.000 2.959 56 L HA 0.202 4.540 4.340 -0.003 0.000 0.259 56 L C 0.004 177.024 176.870 0.250 0.000 1.185 56 L CA -0.140 54.736 54.840 0.061 0.000 0.998 56 L CB 0.347 42.412 42.059 0.010 0.000 1.337 56 L HN 0.159 nan 8.230 nan 0.000 0.555 57 Q N 1.269 121.186 119.800 0.194 0.000 2.453 57 Q HA -0.187 4.151 4.340 -0.003 0.000 0.330 57 Q C -0.302 175.846 176.000 0.246 0.000 1.417 57 Q CA 0.751 56.673 55.803 0.197 0.000 0.902 57 Q CB -1.316 27.528 28.738 0.176 0.000 1.154 57 Q HN 0.244 nan 8.270 nan 0.000 0.395 58 I N 0.823 121.549 120.570 0.260 0.000 2.529 58 I HA 0.079 4.247 4.170 -0.003 0.000 0.284 58 I C 1.114 177.420 176.117 0.315 0.000 1.082 58 I CA -0.276 61.173 61.300 0.249 0.000 1.406 58 I CB 0.614 38.747 38.000 0.221 0.000 1.405 58 I HN 0.194 nan 8.210 nan 0.000 0.548 59 N N 2.516 121.441 118.700 0.375 0.000 2.499 59 N HA 0.091 4.828 4.740 -0.003 0.000 0.281 59 N C 0.977 176.694 175.510 0.345 0.000 1.098 59 N CA -0.108 53.156 53.050 0.356 0.000 0.979 59 N CB 0.960 39.678 38.487 0.384 0.000 1.121 59 N HN 0.545 nan 8.380 nan 0.000 0.466 60 S N 2.674 118.519 115.700 0.242 0.000 2.555 60 S HA -0.071 4.397 4.470 -0.003 0.000 0.230 60 S C 1.727 176.282 174.600 -0.076 0.000 0.978 60 S CA 0.243 58.533 58.200 0.149 0.000 0.934 60 S CB -0.124 63.202 63.200 0.210 0.000 0.766 60 S HN 0.681 nan 8.310 nan 0.000 0.533 61 R N 0.024 120.365 120.500 -0.264 0.000 2.092 61 R HA 0.038 4.376 4.340 -0.003 0.000 0.231 61 R C 1.353 177.101 176.300 -0.920 0.000 1.119 61 R CA 1.668 57.328 56.100 -0.733 0.000 0.970 61 R CB -0.061 29.515 30.300 -1.208 0.000 0.864 61 R HN 0.584 nan 8.270 nan 0.000 0.440 62 W N -2.407 118.733 121.300 -0.267 0.000 2.873 62 W HA 0.146 4.804 4.660 -0.004 0.000 0.282 62 W C 0.798 176.923 176.519 -0.657 0.000 1.118 62 W CA -0.392 56.580 57.345 -0.623 0.000 1.480 62 W CB -0.242 28.553 29.460 -1.109 0.000 0.954 62 W HN 0.110 nan 8.180 nan 0.000 0.591 63 W N 0.551 121.964 121.300 0.188 0.000 2.792 63 W HA 0.122 4.782 4.660 0.000 0.000 0.262 63 W C 0.850 177.413 176.519 0.073 0.000 1.212 63 W CA 0.492 57.919 57.345 0.137 0.000 1.433 63 W CB -0.023 29.521 29.460 0.140 0.000 1.004 63 W HN -0.331 nan 8.180 nan 0.000 0.608 64 c N -0.981 117.741 118.600 0.202 0.000 2.994 64 c HA 0.517 5.085 4.570 -0.003 0.000 0.305 64 c C -0.451 173.644 174.090 0.009 0.000 1.251 64 c CA -1.276 55.106 56.329 0.088 0.000 1.478 64 c CB 0.910 43.453 42.510 0.055 0.000 1.922 64 c HN 0.265 nan 8.230 nan 0.000 0.472 65 N N 1.332 120.015 118.700 -0.029 0.000 2.419 65 N HA 0.229 4.967 4.740 -0.003 0.000 0.264 65 N C -0.130 175.331 175.510 -0.081 0.000 1.031 65 N CA 0.017 53.039 53.050 -0.047 0.000 0.951 65 N CB 0.985 39.449 38.487 -0.038 0.000 1.101 65 N HN 0.918 nan 8.380 nan 0.000 0.488 66 D N 2.830 123.195 120.400 -0.059 0.000 2.398 66 D HA 0.121 4.758 4.640 -0.003 0.000 0.210 66 D C 1.141 177.432 176.300 -0.016 0.000 1.094 66 D CA 0.203 54.170 54.000 -0.054 0.000 0.839 66 D CB -0.120 40.691 40.800 0.019 0.000 0.963 66 D HN 0.762 nan 8.370 nan 0.000 0.506 67 G N 2.094 110.881 108.800 -0.022 0.000 2.166 67 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.260 67 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.260 67 G C 0.892 175.786 174.900 -0.011 0.000 0.986 67 G CA 0.678 45.766 45.100 -0.019 0.000 0.683 67 G HN 0.657 nan 8.290 nan 0.000 0.527 68 R N -1.174 119.325 120.500 -0.002 0.000 2.572 68 R HA 0.364 4.702 4.340 -0.003 0.000 0.370 68 R C -0.278 176.012 176.300 -0.015 0.000 1.005 68 R CA 0.222 56.322 56.100 -0.001 0.000 1.146 68 R CB 0.222 30.532 30.300 0.017 0.000 1.390 68 R HN 0.177 nan 8.270 nan 0.000 0.553 69 T N 3.425 117.959 114.554 -0.034 0.000 2.772 69 T HA 0.378 4.726 4.350 -0.003 0.000 0.288 69 T C -2.652 171.993 174.700 -0.092 0.000 0.994 69 T CA -1.682 60.379 62.100 -0.066 0.000 0.951 69 T CB 1.916 70.735 68.868 -0.083 0.000 0.933 69 T HN 0.007 nan 8.240 nan 0.000 0.447 70 P HA 0.289 nan 4.420 nan 0.000 0.267 70 P C 0.923 178.148 177.300 -0.125 0.000 1.205 70 P CA 0.398 63.446 63.100 -0.086 0.000 0.765 70 P CB 0.361 32.020 31.700 -0.068 0.000 0.828 71 G N 2.132 110.865 108.800 -0.112 0.000 2.273 71 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.280 71 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.280 71 G C 0.223 174.998 174.900 -0.209 0.000 1.047 71 G CA 0.223 45.245 45.100 -0.130 0.000 0.869 71 G HN 0.741 nan 8.290 nan 0.000 0.502 72 S N -0.827 114.753 115.700 -0.199 0.000 2.584 72 S HA 0.792 5.260 4.470 -0.003 0.000 0.273 72 S C 0.607 175.094 174.600 -0.187 0.000 1.311 72 S CA -0.572 57.474 58.200 -0.258 0.000 1.034 72 S CB 1.952 65.037 63.200 -0.192 0.000 0.939 72 S HN 0.671 nan 8.310 nan 0.000 0.513 73 R N 1.125 121.498 120.500 -0.211 0.000 2.810 73 R HA 0.485 4.823 4.340 -0.003 0.000 0.245 73 R C -0.298 175.941 176.300 -0.101 0.000 1.168 73 R CA -0.866 55.164 56.100 -0.116 0.000 1.096 73 R CB 0.645 30.902 30.300 -0.072 0.000 1.259 73 R HN 0.852 nan 8.270 nan 0.000 0.518 74 N N 0.930 119.597 118.700 -0.055 0.000 2.752 74 N HA 0.135 4.873 4.740 -0.003 0.000 0.260 74 N C 0.225 175.749 175.510 0.023 0.000 1.562 74 N CA -0.028 53.015 53.050 -0.012 0.000 0.788 74 N CB 0.598 39.081 38.487 -0.006 0.000 1.192 74 N HN 0.478 nan 8.380 nan 0.000 0.503 75 L N -0.156 121.075 121.223 0.012 0.000 2.201 75 L HA -0.072 4.266 4.340 -0.003 0.000 0.212 75 L C 1.730 178.723 176.870 0.205 0.000 1.105 75 L CA 0.954 55.839 54.840 0.075 0.000 0.775 75 L CB -0.168 41.866 42.059 -0.042 0.000 0.913 75 L HN 0.571 nan 8.230 nan 0.000 0.440 76 c N -0.593 118.164 118.600 0.261 0.000 2.618 76 c HA 0.140 4.708 4.570 -0.003 0.000 0.264 76 c C 1.357 175.518 174.090 0.119 0.000 1.334 76 c CA -0.308 56.150 56.329 0.215 0.000 1.731 76 c CB -1.307 41.346 42.510 0.238 0.000 1.852 76 c HN 0.745 nan 8.230 nan 0.000 0.566 77 N N 0.668 119.423 118.700 0.091 0.000 2.758 77 N HA -0.184 4.554 4.740 -0.003 0.000 0.248 77 N C -0.856 174.676 175.510 0.037 0.000 1.076 77 N CA 1.060 54.141 53.050 0.051 0.000 0.696 77 N CB -1.424 37.090 38.487 0.045 0.000 0.979 77 N HN 0.618 nan 8.380 nan 0.000 0.550 78 I N -3.558 117.034 120.570 0.037 0.000 2.969 78 I HA 0.745 4.913 4.170 -0.003 0.000 0.307 78 I C -2.526 173.584 176.117 -0.012 0.000 1.149 78 I CA -2.459 58.848 61.300 0.013 0.000 1.008 78 I CB 1.528 39.538 38.000 0.016 0.000 1.232 78 I HN -0.196 nan 8.210 nan 0.000 0.435 79 P HA 0.125 nan 4.420 nan 0.000 0.271 79 P C 0.316 177.536 177.300 -0.133 0.000 1.216 79 P CA -0.150 62.904 63.100 -0.076 0.000 0.776 79 P CB 0.909 32.570 31.700 -0.065 0.000 0.881 80 c N 1.376 119.826 118.600 -0.250 0.000 2.432 80 c HA -0.103 4.465 4.570 -0.003 0.000 0.282 80 c C 2.924 176.730 174.090 -0.473 0.000 1.388 80 c CA 1.563 57.600 56.329 -0.486 0.000 1.777 80 c CB -1.783 40.086 42.510 -1.068 0.000 1.882 80 c HN 0.713 nan 8.230 nan 0.000 0.520 81 S N 2.005 117.527 115.700 -0.297 0.000 2.399 81 S HA -0.132 4.336 4.470 -0.003 0.000 0.231 81 S C 1.959 176.513 174.600 -0.076 0.000 1.022 81 S CA 1.391 59.503 58.200 -0.146 0.000 0.983 81 S CB -0.519 62.630 63.200 -0.085 0.000 0.803 81 S HN 0.623 nan 8.310 nan 0.000 0.480 82 A N 1.570 124.349 122.820 -0.068 0.000 2.070 82 A HA 0.213 4.531 4.320 -0.003 0.000 0.220 82 A C 2.122 179.701 177.584 -0.009 0.000 1.159 82 A CA 1.086 53.106 52.037 -0.028 0.000 0.656 82 A CB -0.732 18.255 19.000 -0.023 0.000 0.800 82 A HN 0.602 nan 8.150 nan 0.000 0.453 83 L N -0.936 120.278 121.223 -0.015 0.000 2.599 83 L HA 0.122 4.460 4.340 -0.003 0.000 0.230 83 L C 1.252 178.167 176.870 0.075 0.000 1.141 83 L CA 0.115 54.977 54.840 0.037 0.000 0.877 83 L CB -0.113 41.987 42.059 0.069 0.000 1.009 83 L HN 0.318 nan 8.230 nan 0.000 0.447 84 L N -0.595 120.667 121.223 0.064 0.000 2.653 84 L HA 0.138 4.476 4.340 -0.003 0.000 0.231 84 L C 1.156 178.068 176.870 0.071 0.000 1.153 84 L CA -0.259 54.637 54.840 0.094 0.000 0.933 84 L CB -0.077 42.050 42.059 0.112 0.000 1.175 84 L HN 0.237 nan 8.230 nan 0.000 0.473 85 S N -2.086 113.647 115.700 0.054 0.000 2.645 85 S HA 0.196 4.664 4.470 -0.003 0.000 0.266 85 S C 1.196 175.837 174.600 0.068 0.000 1.258 85 S CA -0.570 57.659 58.200 0.047 0.000 0.990 85 S CB 1.686 64.904 63.200 0.031 0.000 0.967 85 S HN 0.067 nan 8.310 nan 0.000 0.556 86 S N 0.976 116.709 115.700 0.054 0.000 2.453 86 S HA -0.028 4.440 4.470 -0.003 0.000 0.231 86 S C 0.510 175.178 174.600 0.114 0.000 1.005 86 S CA 0.670 58.908 58.200 0.063 0.000 0.949 86 S CB -0.609 62.585 63.200 -0.010 0.000 0.774 86 S HN 0.900 nan 8.310 nan 0.000 0.510 87 D N 0.645 121.096 120.400 0.085 0.000 2.210 87 D HA 0.207 4.845 4.640 -0.003 0.000 0.249 87 D C 0.365 176.690 176.300 0.043 0.000 1.078 87 D CA -0.564 53.493 54.000 0.095 0.000 0.875 87 D CB 1.202 42.042 40.800 0.067 0.000 1.175 87 D HN -0.077 nan 8.370 nan 0.000 0.440 88 I N 1.684 122.238 120.570 -0.027 0.000 3.578 88 I HA -0.133 4.035 4.170 -0.003 0.000 0.295 88 I C 2.124 178.066 176.117 -0.292 0.000 1.280 88 I CA 0.563 61.757 61.300 -0.178 0.000 1.347 88 I CB -0.527 37.296 38.000 -0.294 0.000 1.051 88 I HN 0.444 nan 8.210 nan 0.000 0.460 89 T N 0.844 115.244 114.554 -0.257 0.000 2.620 89 T HA -0.320 4.028 4.350 -0.003 0.000 0.267 89 T C 2.080 176.709 174.700 -0.118 0.000 1.044 89 T CA 1.960 63.952 62.100 -0.179 0.000 1.161 89 T CB -0.499 68.390 68.868 0.035 0.000 0.862 89 T HN 0.466 nan 8.240 nan 0.000 0.438 90 A N 1.107 123.888 122.820 -0.066 0.000 1.858 90 A HA -0.085 4.233 4.320 -0.003 0.000 0.216 90 A C 2.666 180.223 177.584 -0.046 0.000 1.190 90 A CA 2.045 54.061 52.037 -0.036 0.000 0.617 90 A CB -1.079 17.915 19.000 -0.011 0.000 0.827 90 A HN 0.429 nan 8.150 nan 0.000 0.443 91 S N -0.512 115.154 115.700 -0.056 0.000 2.365 91 S HA -0.177 4.291 4.470 -0.003 0.000 0.225 91 S C 1.916 176.449 174.600 -0.111 0.000 1.039 91 S CA 1.661 59.829 58.200 -0.053 0.000 1.033 91 S CB -0.527 62.643 63.200 -0.050 0.000 0.887 91 S HN 0.341 nan 8.310 nan 0.000 0.447 92 V N 2.314 122.101 119.914 -0.213 0.000 2.358 92 V HA -0.195 3.923 4.120 -0.003 0.000 0.246 92 V C 1.860 177.810 176.094 -0.241 0.000 1.047 92 V CA 1.734 63.857 62.300 -0.296 0.000 1.035 92 V CB -0.917 30.661 31.823 -0.408 0.000 0.658 92 V HN 0.517 nan 8.190 nan 0.000 0.452 93 N N -0.947 117.656 118.700 -0.161 0.000 2.166 93 N HA -0.223 4.515 4.740 -0.003 0.000 0.186 93 N C 1.882 177.350 175.510 -0.071 0.000 1.019 93 N CA 1.518 54.502 53.050 -0.110 0.000 0.856 93 N CB -0.260 38.196 38.487 -0.052 0.000 0.993 93 N HN 0.521 nan 8.380 nan 0.000 0.426 94 c N 0.688 119.260 118.600 -0.047 0.000 2.475 94 c HA 0.206 4.774 4.570 -0.003 0.000 0.279 94 c C 2.848 176.896 174.090 -0.070 0.000 1.322 94 c CA 0.619 56.937 56.329 -0.018 0.000 1.734 94 c CB -1.070 41.459 42.510 0.031 0.000 2.005 94 c HN 0.456 nan 8.230 nan 0.000 0.495 95 A N 0.355 123.158 122.820 -0.029 0.000 1.972 95 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 95 A C 2.183 179.835 177.584 0.113 0.000 1.169 95 A CA 1.645 53.758 52.037 0.127 0.000 0.635 95 A CB -0.556 18.510 19.000 0.110 0.000 0.810 95 A HN 0.752 nan 8.150 nan 0.000 0.446 96 K N -0.120 120.235 120.400 -0.076 0.000 2.097 96 K HA -0.144 4.174 4.320 -0.003 0.000 0.206 96 K C 2.001 178.656 176.600 0.091 0.000 1.049 96 K CA 1.623 57.873 56.287 -0.061 0.000 0.933 96 K CB -0.128 32.185 32.500 -0.311 0.000 0.717 96 K HN 0.465 nan 8.250 nan 0.000 0.442 97 K N 0.643 121.047 120.400 0.008 0.000 2.025 97 K HA -0.056 4.262 4.320 -0.003 0.000 0.207 97 K C 2.104 178.628 176.600 -0.128 0.000 1.049 97 K CA 1.189 57.480 56.287 0.006 0.000 0.933 97 K CB -0.118 32.409 32.500 0.045 0.000 0.714 97 K HN 0.076 nan 8.250 nan 0.000 0.438 98 I N 0.665 120.997 120.570 -0.396 0.000 2.208 98 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 98 I C 2.361 178.327 176.117 -0.252 0.000 1.097 98 I CA 0.938 61.838 61.300 -0.666 0.000 1.363 98 I CB -0.282 37.118 38.000 -1.000 0.000 1.051 98 I HN -0.008 nan 8.210 nan 0.000 0.413 99 V N -0.095 119.855 119.914 0.060 0.000 2.759 99 V HA -0.171 3.947 4.120 -0.003 0.000 0.256 99 V C 2.003 178.165 176.094 0.115 0.000 1.080 99 V CA 1.973 64.369 62.300 0.159 0.000 1.101 99 V CB -0.046 32.030 31.823 0.422 0.000 0.698 99 V HN 0.372 nan 8.190 nan 0.000 0.477 100 S N -0.611 115.159 115.700 0.117 0.000 2.605 100 S HA 0.039 4.507 4.470 -0.003 0.000 0.217 100 S C 1.151 175.787 174.600 0.061 0.000 0.958 100 S CA 0.438 58.697 58.200 0.098 0.000 0.919 100 S CB -0.002 63.273 63.200 0.126 0.000 0.780 100 S HN 0.663 nan 8.310 nan 0.000 0.507 101 D N 0.969 121.388 120.400 0.032 0.000 2.340 101 D HA 0.217 4.855 4.640 -0.003 0.000 0.220 101 D C 1.389 177.699 176.300 0.016 0.000 1.039 101 D CA 0.752 54.782 54.000 0.050 0.000 0.866 101 D CB -0.045 40.815 40.800 0.100 0.000 0.913 101 D HN 0.439 nan 8.370 nan 0.000 0.523 102 G N 0.102 108.905 108.800 0.005 0.000 2.229 102 G HA2 -0.208 3.749 3.960 -0.003 0.000 0.189 102 G HA3 -0.208 3.749 3.960 -0.003 0.000 0.189 102 G C 0.742 175.637 174.900 -0.009 0.000 1.000 102 G CA -0.138 44.963 45.100 0.001 0.000 0.663 102 G HN 0.310 nan 8.290 nan 0.000 0.493 103 N N 1.136 119.818 118.700 -0.030 0.000 2.200 103 N HA 0.355 5.093 4.740 -0.003 0.000 0.224 103 N C 1.559 177.058 175.510 -0.018 0.000 1.179 103 N CA 0.979 54.015 53.050 -0.023 0.000 0.877 103 N CB 1.251 39.705 38.487 -0.056 0.000 1.072 103 N HN 1.150 nan 8.380 nan 0.000 0.519 104 G N 2.294 111.090 108.800 -0.006 0.000 2.614 104 G HA2 -0.363 3.594 3.960 -0.003 0.000 0.303 104 G HA3 -0.363 3.594 3.960 -0.003 0.000 0.303 104 G C 0.778 175.519 174.900 -0.265 0.000 1.270 104 G CA 0.461 45.555 45.100 -0.010 0.000 0.988 104 G HN 0.270 nan 8.290 nan 0.000 0.551 105 M N 1.671 120.842 119.600 -0.716 0.000 2.659 105 M HA 0.043 4.520 4.480 -0.003 0.000 0.243 105 M C 2.002 178.025 176.300 -0.462 0.000 1.111 105 M CA 0.392 55.087 55.300 -1.009 0.000 1.070 105 M CB -0.325 30.756 32.600 -2.531 0.000 1.525 105 M HN 0.464 nan 8.290 nan 0.000 0.517 106 N N 1.130 119.760 118.700 -0.117 0.000 2.443 106 N HA -0.104 4.634 4.740 -0.003 0.000 0.184 106 N C 1.643 177.164 175.510 0.019 0.000 1.037 106 N CA 1.178 54.316 53.050 0.147 0.000 0.896 106 N CB -0.082 38.484 38.487 0.132 0.000 0.959 106 N HN 0.368 nan 8.380 nan 0.000 0.442 107 A N 0.427 123.135 122.820 -0.186 0.000 2.024 107 A HA -0.124 4.193 4.320 -0.003 0.000 0.220 107 A C 0.645 177.954 177.584 -0.458 0.000 1.164 107 A CA 0.659 52.439 52.037 -0.429 0.000 0.643 107 A CB -0.253 18.218 19.000 -0.880 0.000 0.806 107 A HN 0.295 nan 8.150 nan 0.000 0.451 108 W N -0.438 120.830 121.300 -0.053 0.000 2.291 108 W HA 0.378 5.037 4.660 -0.002 0.000 0.312 108 W C 0.991 177.567 176.519 0.094 0.000 1.061 108 W CA -0.824 56.527 57.345 0.010 0.000 1.296 108 W CB 1.137 30.578 29.460 -0.032 0.000 1.223 108 W HN 0.006 nan 8.180 nan 0.000 0.421 109 V N 4.642 124.683 119.914 0.212 0.000 2.490 109 V HA -0.265 3.853 4.120 -0.003 0.000 0.250 109 V C 2.003 178.184 176.094 0.146 0.000 1.061 109 V CA 2.809 65.199 62.300 0.150 0.000 1.064 109 V CB -0.260 31.616 31.823 0.089 0.000 0.670 109 V HN 0.612 nan 8.190 nan 0.000 0.461 110 A N -1.258 121.668 122.820 0.176 0.000 1.969 110 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 110 A C 1.902 179.554 177.584 0.113 0.000 1.169 110 A CA 1.576 53.682 52.037 0.116 0.000 0.635 110 A CB -0.908 18.188 19.000 0.160 0.000 0.810 110 A HN 0.851 nan 8.150 nan 0.000 0.445 111 W N 1.919 123.239 121.300 0.033 0.000 2.355 111 W HA -0.275 4.383 4.660 -0.003 0.000 0.309 111 W C 2.364 178.862 176.519 -0.034 0.000 1.206 111 W CA 2.355 59.684 57.345 -0.026 0.000 1.284 111 W CB -0.117 29.304 29.460 -0.066 0.000 1.145 111 W HN 0.396 nan 8.180 nan 0.000 0.502 112 R N 0.273 120.845 120.500 0.119 0.000 2.115 112 R HA -0.016 4.322 4.340 -0.003 0.000 0.226 112 R C 1.607 177.775 176.300 -0.220 0.000 1.100 112 R CA 2.183 58.194 56.100 -0.148 0.000 0.980 112 R CB -1.470 28.906 30.300 0.125 0.000 0.875 112 R HN 0.307 nan 8.270 nan 0.000 0.445 113 N N -0.278 118.334 118.700 -0.147 0.000 2.270 113 N HA -0.011 4.727 4.740 -0.003 0.000 0.181 113 N C 1.057 176.400 175.510 -0.279 0.000 1.016 113 N CA 0.783 53.725 53.050 -0.179 0.000 0.870 113 N CB 0.144 38.553 38.487 -0.130 0.000 0.979 113 N HN 0.182 nan 8.380 nan 0.000 0.431 114 R N -0.711 119.563 120.500 -0.377 0.000 2.419 114 R HA 0.293 4.630 4.340 -0.003 0.000 0.235 114 R C 0.887 176.961 176.300 -0.377 0.000 0.899 114 R CA 0.288 56.069 56.100 -0.532 0.000 1.048 114 R CB -0.015 29.543 30.300 -1.236 0.000 1.182 114 R HN 0.283 nan 8.270 nan 0.000 0.544 115 c N 0.453 118.796 118.600 -0.428 0.000 2.937 115 c HA 0.271 4.839 4.570 -0.003 0.000 0.426 115 c C 1.125 174.855 174.090 -0.599 0.000 1.321 115 c CA -0.627 55.456 56.329 -0.411 0.000 2.082 115 c CB 0.525 42.761 42.510 -0.456 0.000 2.834 115 c HN 0.236 nan 8.230 nan 0.000 0.593 116 K N 1.519 121.328 120.400 -0.985 0.000 2.436 116 K HA 0.331 4.649 4.320 -0.003 0.000 0.282 116 K C 1.182 177.558 176.600 -0.373 0.000 1.044 116 K CA 1.195 56.922 56.287 -0.933 0.000 1.028 116 K CB -0.182 31.737 32.500 -0.968 0.000 0.919 116 K HN 0.612 nan 8.250 nan 0.000 0.474 117 G N 2.598 111.281 108.800 -0.195 0.000 2.184 117 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.264 117 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.264 117 G C 0.235 175.104 174.900 -0.053 0.000 0.975 117 G CA 0.741 45.792 45.100 -0.081 0.000 0.642 117 G HN 0.806 nan 8.290 nan 0.000 0.536 118 T N -2.105 112.416 114.554 -0.055 0.000 2.824 118 T HA 0.500 4.848 4.350 -0.003 0.000 0.277 118 T C 0.145 174.879 174.700 0.056 0.000 0.975 118 T CA 0.270 62.373 62.100 0.005 0.000 0.966 118 T CB 1.738 70.623 68.868 0.029 0.000 1.054 118 T HN 0.140 nan 8.240 nan 0.000 0.533 119 D N 1.178 121.617 120.400 0.065 0.000 2.489 119 D HA 0.071 4.709 4.640 -0.003 0.000 0.237 119 D C 1.512 177.897 176.300 0.142 0.000 1.212 119 D CA -0.395 53.650 54.000 0.075 0.000 1.058 119 D CB -0.332 40.489 40.800 0.035 0.000 1.098 119 D HN 0.515 nan 8.370 nan 0.000 0.509 120 V N 1.365 121.403 119.914 0.207 0.000 3.141 120 V HA -0.143 3.975 4.120 -0.003 0.000 0.265 120 V C 2.004 178.301 176.094 0.339 0.000 1.126 120 V CA 1.037 63.563 62.300 0.376 0.000 1.141 120 V CB -0.764 31.250 31.823 0.319 0.000 0.743 120 V HN 0.443 nan 8.190 nan 0.000 0.492 121 Q N 0.716 120.626 119.800 0.182 0.000 2.226 121 Q HA -0.116 4.221 4.340 -0.003 0.000 0.204 121 Q C 2.295 178.339 176.000 0.073 0.000 0.975 121 Q CA 1.622 57.502 55.803 0.129 0.000 0.866 121 Q CB -0.375 28.414 28.738 0.085 0.000 0.915 121 Q HN 0.773 nan 8.270 nan 0.000 0.440 122 A N -0.179 122.637 122.820 -0.006 0.000 2.042 122 A HA -0.207 4.111 4.320 -0.003 0.000 0.222 122 A C 1.259 178.671 177.584 -0.285 0.000 1.167 122 A CA 1.361 53.296 52.037 -0.171 0.000 0.649 122 A CB -1.027 17.789 19.000 -0.306 0.000 0.809 122 A HN 0.647 nan 8.150 nan 0.000 0.457 123 W N -1.424 119.922 121.300 0.077 0.000 2.800 123 W HA 0.142 4.800 4.660 -0.003 0.000 0.249 123 W C 1.068 177.626 176.519 0.066 0.000 1.294 123 W CA -0.085 57.311 57.345 0.084 0.000 1.402 123 W CB 0.071 29.596 29.460 0.109 0.000 1.126 123 W HN 0.148 nan 8.180 nan 0.000 0.652 124 I N 1.142 121.812 120.570 0.167 0.000 3.941 124 I HA 0.078 4.246 4.170 -0.003 0.000 0.335 124 I C 1.220 177.370 176.117 0.055 0.000 1.402 124 I CA -0.252 61.119 61.300 0.118 0.000 1.112 124 I CB -1.196 36.884 38.000 0.132 0.000 1.043 124 I HN -0.128 nan 8.210 nan 0.000 0.395 125 R N 1.254 121.763 120.500 0.016 0.000 2.491 125 R HA 0.285 4.623 4.340 -0.003 0.000 0.283 125 R C 0.750 177.050 176.300 0.000 0.000 1.072 125 R CA 0.990 57.086 56.100 -0.007 0.000 1.048 125 R CB 0.188 30.460 30.300 -0.047 0.000 0.983 125 R HN 0.318 nan 8.270 nan 0.000 0.450 126 G N 2.275 111.077 108.800 0.002 0.000 2.162 126 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.260 126 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.260 126 G C -0.122 174.784 174.900 0.010 0.000 0.976 126 G CA 0.303 45.405 45.100 0.003 0.000 0.655 126 G HN 0.732 nan 8.290 nan 0.000 0.533 127 c N 0.980 119.590 118.600 0.016 0.000 2.347 127 c HA 0.611 5.179 4.570 -0.003 0.000 0.353 127 c C 1.091 175.191 174.090 0.016 0.000 1.273 127 c CA -0.786 55.554 56.329 0.018 0.000 1.861 127 c CB 0.357 42.883 42.510 0.027 0.000 2.420 127 c HN 0.477 nan 8.230 nan 0.000 0.542 128 R N 3.022 123.529 120.500 0.012 0.000 2.210 128 R HA 0.624 4.962 4.340 -0.003 0.000 0.338 128 R C -0.459 175.848 176.300 0.012 0.000 1.062 128 R CA 0.167 56.274 56.100 0.011 0.000 0.902 128 R CB 0.288 30.593 30.300 0.008 0.000 1.050 128 R HN 0.660 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502