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 1jto_1_L 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 0.000 176.598 176.600 -0.003 0.000 0.988 1 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 1 K CB 0.000 32.373 32.500 -0.212 0.000 1.064 2 V N 5.084 124.988 119.914 -0.016 0.000 2.266 2 V HA 0.349 4.469 4.120 0.001 0.000 0.271 2 V C -0.084 176.058 176.094 0.080 0.000 1.032 2 V CA -0.666 61.693 62.300 0.097 0.000 0.806 2 V CB -0.193 31.687 31.823 0.095 0.000 1.052 2 V HN 0.586 nan 8.190 nan 0.000 0.449 3 F N 2.177 122.136 119.950 0.015 0.000 2.633 3 F HA 0.367 4.895 4.527 0.001 0.000 0.338 3 F C 1.451 177.166 175.800 -0.141 0.000 1.206 3 F CA 1.395 59.338 58.000 -0.095 0.000 1.378 3 F CB 0.461 39.335 39.000 -0.209 0.000 1.116 3 F HN 0.477 nan 8.300 nan 0.000 0.615 4 G N 0.873 109.696 108.800 0.038 0.000 2.410 4 G HA2 0.365 4.325 3.960 0.001 0.000 0.330 4 G HA3 0.365 4.325 3.960 0.001 0.000 0.330 4 G C 0.463 175.221 174.900 -0.236 0.000 1.142 4 G CA -0.714 44.364 45.100 -0.036 0.000 0.902 4 G HN 0.705 nan 8.290 nan 0.000 0.491 5 R N 0.288 120.659 120.500 -0.214 0.000 2.143 5 R HA -0.199 4.142 4.340 0.001 0.000 0.239 5 R C 2.356 178.571 176.300 -0.142 0.000 1.126 5 R CA 2.616 58.573 56.100 -0.238 0.000 0.927 5 R CB -0.739 29.637 30.300 0.126 0.000 0.860 5 R HN 0.546 nan 8.270 nan 0.000 0.433 6 c N 0.412 118.991 118.600 -0.035 0.000 2.419 6 c HA -0.049 4.521 4.570 0.001 0.000 0.281 6 c C 2.538 176.622 174.090 -0.010 0.000 1.336 6 c CA 0.879 57.203 56.329 -0.009 0.000 1.770 6 c CB -0.918 41.598 42.510 0.011 0.000 1.929 6 c HN 0.680 nan 8.230 nan 0.000 0.509 7 E N 0.755 120.958 120.200 0.005 0.000 2.031 7 E HA -0.239 4.112 4.350 0.001 0.000 0.193 7 E C 2.070 178.732 176.600 0.103 0.000 0.994 7 E CA 1.204 57.656 56.400 0.087 0.000 0.800 7 E CB -0.246 29.536 29.700 0.136 0.000 0.752 7 E HN 0.489 nan 8.360 nan 0.000 0.447 8 L N 1.005 122.207 121.223 -0.035 0.000 2.046 8 L HA -0.065 4.276 4.340 0.001 0.000 0.208 8 L C 2.347 179.064 176.870 -0.254 0.000 1.077 8 L CA 2.164 56.759 54.840 -0.409 0.000 0.747 8 L CB -0.758 40.873 42.059 -0.712 0.000 0.896 8 L HN 0.230 nan 8.230 nan 0.000 0.432 9 A N -0.284 122.449 122.820 -0.145 0.000 1.892 9 A HA -0.219 4.102 4.320 0.001 0.000 0.218 9 A C 2.472 180.034 177.584 -0.037 0.000 1.188 9 A CA 2.257 54.261 52.037 -0.054 0.000 0.631 9 A CB -1.303 17.703 19.000 0.009 0.000 0.822 9 A HN 0.611 nan 8.150 nan 0.000 0.447 10 A N -0.253 122.555 122.820 -0.020 0.000 1.858 10 A HA 0.141 4.462 4.320 0.001 0.000 0.216 10 A C 2.540 180.125 177.584 0.001 0.000 1.190 10 A CA 2.320 54.358 52.037 0.001 0.000 0.617 10 A CB -1.175 17.837 19.000 0.021 0.000 0.827 10 A HN 1.208 nan 8.150 nan 0.000 0.443 11 A N -1.002 121.821 122.820 0.004 0.000 2.019 11 A HA -0.089 4.232 4.320 0.001 0.000 0.219 11 A C 2.215 179.824 177.584 0.041 0.000 1.164 11 A CA 1.809 53.872 52.037 0.044 0.000 0.644 11 A CB -0.505 18.526 19.000 0.050 0.000 0.805 11 A HN 0.561 nan 8.150 nan 0.000 0.449 12 M N -1.308 118.240 119.600 -0.087 0.000 2.287 12 M HA -0.029 4.451 4.480 0.001 0.000 0.266 12 M C 2.202 178.452 176.300 -0.084 0.000 1.079 12 M CA 1.457 56.678 55.300 -0.132 0.000 1.146 12 M CB -0.146 32.331 32.600 -0.205 0.000 1.374 12 M HN 0.446 nan 8.290 nan 0.000 0.435 13 K N 0.717 121.088 120.400 -0.048 0.000 2.097 13 K HA -0.173 4.148 4.320 0.001 0.000 0.206 13 K C 2.048 178.621 176.600 -0.044 0.000 1.049 13 K CA 1.358 57.624 56.287 -0.034 0.000 0.933 13 K CB -0.013 32.482 32.500 -0.008 0.000 0.717 13 K HN 0.162 nan 8.250 nan 0.000 0.442 14 R N -0.480 119.995 120.500 -0.041 0.000 2.148 14 R HA -0.101 4.240 4.340 0.001 0.000 0.227 14 R C 0.772 176.945 176.300 -0.212 0.000 1.103 14 R CA 1.346 57.382 56.100 -0.107 0.000 0.983 14 R CB -0.028 30.209 30.300 -0.106 0.000 0.874 14 R HN 0.342 nan 8.270 nan 0.000 0.451 15 H N -1.549 117.437 119.070 -0.141 0.000 2.537 15 H HA 0.230 4.787 4.556 0.001 0.000 0.295 15 H C 0.708 175.906 175.328 -0.217 0.000 1.054 15 H CA 0.535 56.475 56.048 -0.178 0.000 1.156 15 H CB 0.827 30.453 29.762 -0.226 0.000 1.468 15 H HN 0.402 nan 8.280 nan 0.000 0.551 16 G N 0.816 109.560 108.800 -0.093 0.000 2.258 16 G HA2 -0.324 3.637 3.960 0.001 0.000 0.274 16 G HA3 -0.324 3.637 3.960 0.001 0.000 0.274 16 G C 0.992 175.805 174.900 -0.145 0.000 1.021 16 G CA 0.588 45.637 45.100 -0.084 0.000 0.798 16 G HN 0.505 nan 8.290 nan 0.000 0.507 17 L N -0.550 120.503 121.223 -0.282 0.000 2.395 17 L HA 0.107 4.448 4.340 0.001 0.000 0.218 17 L C 1.382 178.163 176.870 -0.148 0.000 1.130 17 L CA 0.387 54.902 54.840 -0.541 0.000 0.826 17 L CB -0.036 41.400 42.059 -1.039 0.000 0.941 17 L HN 0.241 nan 8.230 nan 0.000 0.451 18 D N 1.053 121.450 120.400 -0.005 0.000 2.382 18 D HA -0.052 4.589 4.640 0.001 0.000 0.259 18 D C 0.506 176.916 176.300 0.182 0.000 1.224 18 D CA 0.454 54.532 54.000 0.131 0.000 0.894 18 D CB 0.195 41.045 40.800 0.083 0.000 1.127 18 D HN 0.048 nan 8.370 nan 0.000 0.487 19 N N 2.322 121.178 118.700 0.260 0.000 2.800 19 N HA -0.302 4.438 4.740 0.001 0.000 0.250 19 N C -0.725 174.921 175.510 0.228 0.000 1.078 19 N CA 0.342 53.515 53.050 0.205 0.000 0.804 19 N CB -1.879 36.676 38.487 0.113 0.000 1.135 19 N HN 0.531 nan 8.380 nan 0.000 0.565 20 Y N 2.528 122.962 120.300 0.224 0.000 2.569 20 Y HA 0.076 4.627 4.550 0.001 0.000 0.332 20 Y C 1.359 177.440 175.900 0.302 0.000 1.120 20 Y CA 0.413 58.633 58.100 0.200 0.000 1.416 20 Y CB 0.428 38.968 38.460 0.133 0.000 1.210 20 Y HN 0.061 nan 8.280 nan 0.000 0.528 21 R N 3.660 123.966 120.500 -0.323 0.000 3.946 21 R HA -0.222 4.119 4.340 0.001 0.000 0.329 21 R C 1.022 177.230 176.300 -0.153 0.000 1.209 21 R CA 1.071 57.050 56.100 -0.202 0.000 0.909 21 R CB -2.248 28.040 30.300 -0.020 0.000 1.355 21 R HN 1.499 nan 8.270 nan 0.000 0.539 22 G N -1.326 107.424 108.800 -0.084 0.000 2.157 22 G HA2 -0.358 3.602 3.960 0.001 0.000 0.248 22 G HA3 -0.358 3.602 3.960 0.001 0.000 0.248 22 G C -0.240 174.565 174.900 -0.158 0.000 0.979 22 G CA 0.330 45.347 45.100 -0.138 0.000 0.650 22 G HN 0.327 nan 8.290 nan 0.000 0.529 23 Y N 2.525 122.908 120.300 0.138 0.000 2.425 23 Y HA 0.501 5.051 4.550 0.001 0.000 0.347 23 Y C 1.309 177.345 175.900 0.227 0.000 0.976 23 Y CA -0.246 57.927 58.100 0.122 0.000 1.190 23 Y CB 0.983 39.446 38.460 0.005 0.000 1.136 23 Y HN 0.386 nan 8.280 nan 0.000 0.517 24 S N 2.801 118.667 115.700 0.277 0.000 2.568 24 S HA -0.025 4.446 4.470 0.001 0.000 0.282 24 S C 1.226 176.025 174.600 0.331 0.000 1.338 24 S CA -0.783 57.570 58.200 0.255 0.000 1.045 24 S CB 0.751 64.059 63.200 0.180 0.000 0.873 24 S HN 0.791 nan 8.310 nan 0.000 0.516 25 L N 3.477 124.887 121.223 0.311 0.000 2.137 25 L HA -0.015 4.325 4.340 0.001 0.000 0.213 25 L C 2.379 179.431 176.870 0.303 0.000 1.085 25 L CA 2.468 57.509 54.840 0.335 0.000 0.760 25 L CB -1.373 40.800 42.059 0.190 0.000 0.893 25 L HN 1.018 nan 8.230 nan 0.000 0.434 26 G N -1.009 107.944 108.800 0.255 0.000 2.450 26 G HA2 -0.312 3.649 3.960 0.001 0.000 0.220 26 G HA3 -0.312 3.649 3.960 0.001 0.000 0.220 26 G C 1.467 176.490 174.900 0.205 0.000 1.130 26 G CA 0.869 46.133 45.100 0.273 0.000 0.760 26 G HN 0.502 nan 8.290 nan 0.000 0.557 27 N N 0.334 119.122 118.700 0.147 0.000 2.084 27 N HA -0.113 4.628 4.740 0.001 0.000 0.190 27 N C 1.966 177.355 175.510 -0.203 0.000 1.030 27 N CA 1.278 54.344 53.050 0.026 0.000 0.849 27 N CB -0.347 38.041 38.487 -0.165 0.000 1.012 27 N HN 0.597 nan 8.380 nan 0.000 0.423 28 W N 1.103 122.332 121.300 -0.118 0.000 2.425 28 W HA 0.004 4.665 4.660 0.001 0.000 0.277 28 W C 2.211 178.600 176.519 -0.218 0.000 1.231 28 W CA -0.008 57.178 57.345 -0.266 0.000 1.248 28 W CB -0.557 28.749 29.460 -0.258 0.000 1.117 28 W HN -0.173 nan 8.180 nan 0.000 0.568 29 V N -0.838 119.129 119.914 0.088 0.000 2.535 29 V HA -0.248 3.872 4.120 0.001 0.000 0.246 29 V C 2.088 178.118 176.094 -0.107 0.000 1.045 29 V CA 1.599 63.935 62.300 0.061 0.000 1.058 29 V CB -0.841 31.077 31.823 0.158 0.000 0.689 29 V HN 0.383 nan 8.190 nan 0.000 0.461 30 c N 0.549 118.939 118.600 -0.351 0.000 2.440 30 c HA -0.005 4.566 4.570 0.001 0.000 0.278 30 c C 3.070 176.938 174.090 -0.370 0.000 1.295 30 c CA 0.790 56.615 56.329 -0.840 0.000 1.738 30 c CB -1.073 40.940 42.510 -0.830 0.000 1.987 30 c HN 0.560 nan 8.230 nan 0.000 0.492 31 A N 0.580 123.297 122.820 -0.172 0.000 1.877 31 A HA 0.095 4.415 4.320 0.001 0.000 0.216 31 A C 2.504 179.982 177.584 -0.176 0.000 1.186 31 A CA 2.228 54.192 52.037 -0.122 0.000 0.620 31 A CB -1.240 17.556 19.000 -0.341 0.000 0.822 31 A HN 0.843 nan 8.150 nan 0.000 0.443 32 A N -0.088 122.624 122.820 -0.179 0.000 1.940 32 A HA -0.184 4.137 4.320 0.001 0.000 0.219 32 A C 2.070 179.521 177.584 -0.221 0.000 1.176 32 A CA 2.459 54.439 52.037 -0.095 0.000 0.631 32 A CB -0.420 18.619 19.000 0.064 0.000 0.814 32 A HN 0.496 nan 8.150 nan 0.000 0.446 33 K N -0.714 119.387 120.400 -0.499 0.000 2.026 33 K HA -0.069 4.251 4.320 0.001 0.000 0.208 33 K C 1.145 177.223 176.600 -0.869 0.000 1.048 33 K CA 1.756 57.349 56.287 -1.156 0.000 0.929 33 K CB -0.555 31.109 32.500 -1.393 0.000 0.713 33 K HN 0.375 nan 8.250 nan 0.000 0.439 34 F N 0.762 120.504 119.950 -0.346 0.000 2.789 34 F HA 0.186 4.714 4.527 0.001 0.000 0.300 34 F C 1.966 177.693 175.800 -0.122 0.000 1.132 34 F CA 0.209 58.085 58.000 -0.206 0.000 1.404 34 F CB 0.226 39.123 39.000 -0.173 0.000 1.114 34 F HN 0.052 nan 8.300 nan 0.000 0.584 35 E N -0.064 120.135 120.200 -0.001 0.000 2.035 35 E HA -0.034 4.317 4.350 0.001 0.000 0.191 35 E C 2.160 178.761 176.600 0.002 0.000 0.966 35 E CA 1.586 58.013 56.400 0.044 0.000 0.823 35 E CB -0.505 29.232 29.700 0.063 0.000 0.791 35 E HN 0.273 nan 8.360 nan 0.000 0.459 36 S N -0.134 115.541 115.700 -0.042 0.000 2.539 36 S HA 0.076 4.547 4.470 0.001 0.000 0.221 36 S C 0.608 175.162 174.600 -0.078 0.000 0.987 36 S CA 0.486 58.672 58.200 -0.023 0.000 0.929 36 S CB 0.191 63.413 63.200 0.037 0.000 0.832 36 S HN 0.211 nan 8.310 nan 0.000 0.492 37 N N 0.690 119.241 118.700 -0.248 0.000 2.741 37 N HA -0.233 4.508 4.740 0.001 0.000 0.250 37 N C -0.372 174.989 175.510 -0.248 0.000 1.115 37 N CA 0.955 53.766 53.050 -0.398 0.000 0.724 37 N CB -2.295 36.074 38.487 -0.196 0.000 1.090 37 N HN 0.501 nan 8.380 nan 0.000 0.558 38 F N -3.711 116.222 119.950 -0.029 0.000 2.746 38 F HA -0.232 4.296 4.527 0.001 0.000 0.315 38 F C 0.729 176.590 175.800 0.102 0.000 0.666 38 F CA 0.597 58.617 58.000 0.034 0.000 1.381 38 F CB -2.122 36.920 39.000 0.070 0.000 1.739 38 F HN 0.415 nan 8.300 nan 0.000 0.322 39 N N 1.310 120.138 118.700 0.213 0.000 2.420 39 N HA 0.208 4.949 4.740 0.001 0.000 0.249 39 N C 1.281 176.883 175.510 0.154 0.000 1.033 39 N CA 0.885 54.033 53.050 0.163 0.000 0.944 39 N CB 1.199 39.743 38.487 0.094 0.000 1.113 39 N HN 0.291 nan 8.380 nan 0.000 0.502 40 T N 0.765 115.427 114.554 0.180 0.000 3.051 40 T HA -0.100 4.251 4.350 0.001 0.000 0.269 40 T C 1.096 175.869 174.700 0.123 0.000 1.127 40 T CA 1.172 63.367 62.100 0.160 0.000 1.107 40 T CB 0.058 69.036 68.868 0.183 0.000 0.898 40 T HN 0.545 nan 8.240 nan 0.000 0.517 41 Q N 0.328 120.190 119.800 0.104 0.000 2.319 41 Q HA 0.491 4.832 4.340 0.001 0.000 0.209 41 Q C 0.889 176.939 176.000 0.084 0.000 0.884 41 Q CA -0.222 55.638 55.803 0.095 0.000 0.938 41 Q CB 0.387 29.168 28.738 0.073 0.000 1.098 41 Q HN 0.674 nan 8.270 nan 0.000 0.517 42 A N 1.889 124.754 122.820 0.073 0.000 2.567 42 A HA 0.163 4.484 4.320 0.001 0.000 0.240 42 A C 0.319 177.915 177.584 0.019 0.000 1.053 42 A CA 0.691 52.754 52.037 0.043 0.000 0.755 42 A CB -0.081 18.943 19.000 0.041 0.000 0.978 42 A HN 0.221 nan 8.150 nan 0.000 0.507 43 T N 0.915 115.447 114.554 -0.036 0.000 3.011 43 T HA 0.544 4.895 4.350 0.001 0.000 0.303 43 T C -0.997 173.617 174.700 -0.144 0.000 0.997 43 T CA -0.996 61.006 62.100 -0.163 0.000 1.007 43 T CB 0.943 69.690 68.868 -0.203 0.000 1.017 43 T HN 0.562 nan 8.240 nan 0.000 0.443 44 N N 2.389 120.994 118.700 -0.159 0.000 2.372 44 N HA 0.410 5.151 4.740 0.001 0.000 0.285 44 N C -0.576 174.868 175.510 -0.110 0.000 1.008 44 N CA -0.783 52.211 53.050 -0.094 0.000 0.880 44 N CB 2.651 41.113 38.487 -0.041 0.000 1.239 44 N HN 0.606 nan 8.380 nan 0.000 0.484 45 R N 1.753 122.207 120.500 -0.077 0.000 2.490 45 R HA 0.271 4.612 4.340 0.001 0.000 0.278 45 R C -0.518 175.769 176.300 -0.021 0.000 1.069 45 R CA -0.149 55.918 56.100 -0.055 0.000 1.080 45 R CB 0.347 30.626 30.300 -0.035 0.000 1.030 45 R HN 0.494 nan 8.270 nan 0.000 0.491 46 N N 0.905 119.603 118.700 -0.004 0.000 2.362 46 N HA 0.135 4.875 4.740 0.001 0.000 0.299 46 N C 0.315 175.834 175.510 0.015 0.000 1.170 46 N CA -0.087 52.971 53.050 0.014 0.000 0.825 46 N CB 1.680 40.187 38.487 0.033 0.000 1.299 46 N HN 0.769 nan 8.380 nan 0.000 0.502 47 T N -2.464 112.101 114.554 0.018 0.000 2.778 47 T HA -0.231 4.119 4.350 0.001 0.000 0.269 47 T C 0.834 175.543 174.700 0.016 0.000 1.050 47 T CA 1.438 63.547 62.100 0.015 0.000 1.137 47 T CB -0.343 68.535 68.868 0.016 0.000 0.860 47 T HN 0.646 nan 8.240 nan 0.000 0.468 48 D N 1.135 121.548 120.400 0.022 0.000 2.323 48 D HA 0.230 4.871 4.640 0.001 0.000 0.239 48 D C 1.616 177.922 176.300 0.009 0.000 1.129 48 D CA 0.490 54.500 54.000 0.017 0.000 0.865 48 D CB -0.769 40.047 40.800 0.026 0.000 0.913 48 D HN 0.619 nan 8.370 nan 0.000 0.517 49 G N 0.326 109.134 108.800 0.012 0.000 2.267 49 G HA2 -0.336 3.625 3.960 0.001 0.000 0.257 49 G HA3 -0.336 3.625 3.960 0.001 0.000 0.257 49 G C 0.525 175.438 174.900 0.022 0.000 0.998 49 G CA 0.609 45.716 45.100 0.011 0.000 0.620 49 G HN 0.874 nan 8.290 nan 0.000 0.529 50 S N -0.267 115.450 115.700 0.029 0.000 2.608 50 S HA 0.686 5.157 4.470 0.001 0.000 0.261 50 S C 0.074 174.702 174.600 0.046 0.000 1.314 50 S CA 0.976 59.209 58.200 0.055 0.000 0.992 50 S CB 1.843 65.087 63.200 0.072 0.000 0.935 50 S HN 0.790 nan 8.310 nan 0.000 0.564 51 T N 1.260 115.854 114.554 0.066 0.000 2.900 51 T HA 0.491 4.842 4.350 0.001 0.000 0.295 51 T C -1.738 172.899 174.700 -0.105 0.000 1.044 51 T CA -0.683 61.356 62.100 -0.101 0.000 0.995 51 T CB 1.518 70.203 68.868 -0.305 0.000 1.072 51 T HN 0.639 nan 8.240 nan 0.000 0.473 52 D N 1.432 121.710 120.400 -0.202 0.000 2.303 52 D HA 0.466 5.107 4.640 0.001 0.000 0.236 52 D C -0.951 175.230 176.300 -0.198 0.000 1.068 52 D CA -0.038 53.934 54.000 -0.047 0.000 0.830 52 D CB 0.791 41.608 40.800 0.028 0.000 1.109 52 D HN 0.359 nan 8.370 nan 0.000 0.496 53 Y N 0.707 121.071 120.300 0.107 0.000 2.487 53 Y HA 0.560 5.110 4.550 0.001 0.000 0.337 53 Y C 1.340 177.296 175.900 0.093 0.000 1.076 53 Y CA -0.432 57.722 58.100 0.091 0.000 1.115 53 Y CB 1.807 40.318 38.460 0.084 0.000 1.235 53 Y HN 0.593 nan 8.280 nan 0.000 0.468 54 G N 1.358 110.302 108.800 0.240 0.000 2.750 54 G HA2 -0.323 3.638 3.960 0.001 0.000 0.228 54 G HA3 -0.323 3.638 3.960 0.001 0.000 0.228 54 G C 0.461 175.434 174.900 0.123 0.000 1.367 54 G CA 0.062 45.262 45.100 0.166 0.000 0.871 54 G HN 0.763 nan 8.290 nan 0.000 0.560 55 I N -0.243 120.385 120.570 0.097 0.000 2.423 55 I HA 0.041 4.212 4.170 0.001 0.000 0.254 55 I C 1.998 178.139 176.117 0.040 0.000 1.151 55 I CA 1.636 62.975 61.300 0.066 0.000 1.421 55 I CB -0.129 37.880 38.000 0.015 0.000 1.079 55 I HN 0.390 nan 8.210 nan 0.000 0.431 56 L N 0.412 121.679 121.223 0.073 0.000 3.066 56 L HA 0.237 4.578 4.340 0.001 0.000 0.265 56 L C 0.081 177.136 176.870 0.309 0.000 1.232 56 L CA -0.216 54.691 54.840 0.112 0.000 1.031 56 L CB 0.007 42.116 42.059 0.084 0.000 1.379 56 L HN 0.094 nan 8.230 nan 0.000 0.563 57 Q N 1.180 121.108 119.800 0.214 0.000 2.417 57 Q HA -0.196 4.145 4.340 0.001 0.000 0.350 57 Q C -0.072 176.075 176.000 0.244 0.000 1.364 57 Q CA 1.036 56.964 55.803 0.208 0.000 1.024 57 Q CB -1.506 27.336 28.738 0.174 0.000 1.235 57 Q HN 0.526 nan 8.270 nan 0.000 0.388 58 I N 1.121 121.848 120.570 0.262 0.000 2.496 58 I HA 0.030 4.201 4.170 0.001 0.000 0.285 58 I C 1.313 177.633 176.117 0.338 0.000 1.080 58 I CA 0.002 61.450 61.300 0.246 0.000 1.404 58 I CB 0.505 38.629 38.000 0.206 0.000 1.403 58 I HN 0.181 nan 8.210 nan 0.000 0.539 59 N N 3.777 122.714 118.700 0.396 0.000 2.530 59 N HA 0.013 4.754 4.740 0.001 0.000 0.273 59 N C 0.821 176.570 175.510 0.399 0.000 1.173 59 N CA -0.006 53.282 53.050 0.397 0.000 0.967 59 N CB 1.282 40.015 38.487 0.410 0.000 1.109 59 N HN 0.688 nan 8.380 nan 0.000 0.453 60 S N 2.781 118.672 115.700 0.318 0.000 2.593 60 S HA 0.022 4.493 4.470 0.001 0.000 0.217 60 S C 1.496 176.137 174.600 0.069 0.000 0.966 60 S CA 0.026 58.362 58.200 0.227 0.000 0.914 60 S CB 0.115 63.493 63.200 0.296 0.000 0.776 60 S HN 0.720 nan 8.310 nan 0.000 0.523 61 R N -0.797 119.711 120.500 0.014 0.000 2.280 61 R HA 0.190 4.531 4.340 0.001 0.000 0.195 61 R C 0.678 176.634 176.300 -0.573 0.000 0.935 61 R CA 0.532 56.460 56.100 -0.286 0.000 1.033 61 R CB 0.114 30.194 30.300 -0.366 0.000 0.964 61 R HN 0.565 nan 8.270 nan 0.000 0.489 62 W N -2.196 118.973 121.300 -0.219 0.000 3.520 62 W HA 0.273 4.932 4.660 -0.001 0.000 0.223 62 W C 1.059 177.157 176.519 -0.702 0.000 1.110 62 W CA -0.605 56.406 57.345 -0.556 0.000 1.552 62 W CB -0.164 28.774 29.460 -0.871 0.000 0.775 62 W HN -0.031 nan 8.180 nan 0.000 0.794 63 W N 0.170 121.605 121.300 0.226 0.000 2.699 63 W HA 0.250 4.911 4.660 0.002 0.000 0.265 63 W C 0.799 177.363 176.519 0.075 0.000 1.210 63 W CA 0.381 57.803 57.345 0.128 0.000 1.414 63 W CB -0.221 29.301 29.460 0.103 0.000 1.043 63 W HN -0.303 nan 8.180 nan 0.000 0.599 64 c N -0.249 118.504 118.600 0.255 0.000 2.994 64 c HA 0.670 5.240 4.570 0.001 0.000 0.304 64 c C -0.612 173.504 174.090 0.043 0.000 1.273 64 c CA -1.234 55.168 56.329 0.122 0.000 1.537 64 c CB 1.059 43.620 42.510 0.085 0.000 2.001 64 c HN 0.151 nan 8.230 nan 0.000 0.471 65 N N 1.024 119.719 118.700 -0.009 0.000 2.408 65 N HA 0.451 5.192 4.740 0.001 0.000 0.280 65 N C -0.089 175.378 175.510 -0.072 0.000 1.002 65 N CA -0.192 52.840 53.050 -0.031 0.000 0.907 65 N CB 1.281 39.751 38.487 -0.030 0.000 1.161 65 N HN 0.886 nan 8.380 nan 0.000 0.488 66 D N 1.871 122.238 120.400 -0.056 0.000 2.469 66 D HA 0.207 4.847 4.640 0.001 0.000 0.215 66 D C 1.067 177.357 176.300 -0.017 0.000 1.154 66 D CA 0.166 54.119 54.000 -0.078 0.000 0.832 66 D CB -0.370 40.406 40.800 -0.040 0.000 1.008 66 D HN 0.697 nan 8.370 nan 0.000 0.506 67 G N 2.119 110.910 108.800 -0.015 0.000 2.189 67 G HA2 -0.400 3.561 3.960 0.001 0.000 0.267 67 G HA3 -0.400 3.561 3.960 0.001 0.000 0.267 67 G C 0.954 175.855 174.900 0.003 0.000 0.975 67 G CA 0.570 45.665 45.100 -0.009 0.000 0.644 67 G HN 0.657 nan 8.290 nan 0.000 0.537 68 R N -0.863 119.649 120.500 0.019 0.000 2.616 68 R HA 0.448 4.788 4.340 0.001 0.000 0.427 68 R C -0.364 175.947 176.300 0.019 0.000 1.030 68 R CA 0.293 56.406 56.100 0.021 0.000 1.133 68 R CB 0.108 30.431 30.300 0.038 0.000 1.444 68 R HN 0.151 nan 8.270 nan 0.000 0.578 69 T N 4.009 118.567 114.554 0.007 0.000 2.963 69 T HA 0.314 4.665 4.350 0.001 0.000 0.343 69 T C -2.592 172.078 174.700 -0.050 0.000 1.146 69 T CA -1.474 60.619 62.100 -0.010 0.000 1.016 69 T CB 1.613 70.484 68.868 0.006 0.000 1.046 69 T HN 0.121 nan 8.240 nan 0.000 0.496 70 P HA 0.181 nan 4.420 nan 0.000 0.258 70 P C 0.924 178.156 177.300 -0.113 0.000 1.187 70 P CA 0.663 63.721 63.100 -0.070 0.000 0.767 70 P CB 0.364 32.031 31.700 -0.055 0.000 0.770 71 G N 2.055 110.779 108.800 -0.126 0.000 2.176 71 G HA2 -0.253 3.708 3.960 0.001 0.000 0.232 71 G HA3 -0.253 3.708 3.960 0.001 0.000 0.232 71 G C 0.368 175.122 174.900 -0.243 0.000 0.986 71 G CA 0.063 45.054 45.100 -0.182 0.000 0.643 71 G HN 0.782 nan 8.290 nan 0.000 0.522 72 S N 0.037 115.620 115.700 -0.194 0.000 2.737 72 S HA 0.197 4.668 4.470 0.001 0.000 0.315 72 S C 1.858 176.333 174.600 -0.207 0.000 1.236 72 S CA 0.626 58.704 58.200 -0.203 0.000 1.093 72 S CB 0.369 63.504 63.200 -0.109 0.000 0.832 72 S HN 0.432 nan 8.310 nan 0.000 0.507 73 R N 3.887 124.214 120.500 -0.287 0.000 2.193 73 R HA 0.128 4.468 4.340 0.001 0.000 0.213 73 R C 1.089 177.312 176.300 -0.128 0.000 1.055 73 R CA 0.738 56.706 56.100 -0.220 0.000 0.995 73 R CB -0.710 29.435 30.300 -0.259 0.000 0.893 73 R HN 0.937 nan 8.270 nan 0.000 0.459 74 N N 0.690 119.328 118.700 -0.103 0.000 2.699 74 N HA -0.216 4.525 4.740 0.001 0.000 0.256 74 N C 0.141 175.663 175.510 0.020 0.000 0.993 74 N CA -0.189 52.849 53.050 -0.018 0.000 0.759 74 N CB -0.509 37.970 38.487 -0.015 0.000 0.906 74 N HN 0.251 nan 8.380 nan 0.000 0.541 75 L N -1.152 120.068 121.223 -0.006 0.000 2.261 75 L HA -0.193 4.147 4.340 0.001 0.000 0.216 75 L C 1.928 178.945 176.870 0.246 0.000 1.114 75 L CA 1.036 55.916 54.840 0.066 0.000 0.777 75 L CB -0.203 41.766 42.059 -0.151 0.000 0.910 75 L HN 0.559 nan 8.230 nan 0.000 0.440 76 c N -0.112 118.675 118.600 0.312 0.000 2.625 76 c HA 0.129 4.700 4.570 0.001 0.000 0.285 76 c C 1.393 175.565 174.090 0.136 0.000 1.279 76 c CA -0.614 55.865 56.329 0.250 0.000 1.698 76 c CB -1.996 40.669 42.510 0.259 0.000 1.821 76 c HN 0.668 nan 8.230 nan 0.000 0.600 77 N N 1.206 119.969 118.700 0.105 0.000 2.698 77 N HA -0.222 4.519 4.740 0.001 0.000 0.258 77 N C -0.596 174.942 175.510 0.046 0.000 0.978 77 N CA 0.776 53.862 53.050 0.059 0.000 0.777 77 N CB -0.964 37.553 38.487 0.051 0.000 0.907 77 N HN 0.750 nan 8.380 nan 0.000 0.543 78 I N -1.365 119.232 120.570 0.046 0.000 2.918 78 I HA 0.580 4.751 4.170 0.001 0.000 0.301 78 I C -2.577 173.542 176.117 0.003 0.000 1.312 78 I CA -2.355 58.960 61.300 0.025 0.000 1.007 78 I CB 2.181 40.200 38.000 0.032 0.000 1.281 78 I HN -0.140 nan 8.210 nan 0.000 0.440 79 P HA 0.259 nan 4.420 nan 0.000 0.274 79 P C -0.020 177.215 177.300 -0.109 0.000 1.237 79 P CA -0.423 62.639 63.100 -0.062 0.000 0.793 79 P CB 0.803 32.467 31.700 -0.059 0.000 0.977 80 c N -0.139 118.325 118.600 -0.225 0.000 2.467 80 c HA -0.103 4.468 4.570 0.001 0.000 0.279 80 c C 2.736 176.591 174.090 -0.391 0.000 1.347 80 c CA 1.470 57.544 56.329 -0.424 0.000 1.748 80 c CB -1.715 40.193 42.510 -1.003 0.000 1.977 80 c HN 0.693 nan 8.230 nan 0.000 0.501 81 S N 2.245 117.769 115.700 -0.293 0.000 2.420 81 S HA -0.157 4.314 4.470 0.001 0.000 0.237 81 S C 1.856 176.418 174.600 -0.064 0.000 1.023 81 S CA 1.460 59.575 58.200 -0.143 0.000 0.991 81 S CB -0.518 62.633 63.200 -0.081 0.000 0.792 81 S HN 0.637 nan 8.310 nan 0.000 0.488 82 A N 1.257 124.040 122.820 -0.061 0.000 2.121 82 A HA 0.293 4.614 4.320 0.001 0.000 0.218 82 A C 2.043 179.625 177.584 -0.003 0.000 1.154 82 A CA 0.834 52.858 52.037 -0.022 0.000 0.679 82 A CB -0.625 18.364 19.000 -0.018 0.000 0.795 82 A HN 0.597 nan 8.150 nan 0.000 0.458 83 L N -0.914 120.308 121.223 -0.002 0.000 2.591 83 L HA 0.161 4.502 4.340 0.001 0.000 0.228 83 L C 1.108 178.027 176.870 0.083 0.000 1.133 83 L CA 0.078 54.944 54.840 0.044 0.000 0.880 83 L CB -0.023 42.082 42.059 0.077 0.000 1.033 83 L HN 0.316 nan 8.230 nan 0.000 0.450 84 L N -1.348 119.921 121.223 0.078 0.000 2.700 84 L HA 0.164 4.505 4.340 0.001 0.000 0.234 84 L C 1.143 178.059 176.870 0.077 0.000 1.156 84 L CA -0.115 54.787 54.840 0.104 0.000 0.946 84 L CB 0.222 42.355 42.059 0.123 0.000 1.216 84 L HN 0.062 nan 8.230 nan 0.000 0.493 85 S N -0.738 114.997 115.700 0.059 0.000 2.585 85 S HA 0.095 4.566 4.470 0.001 0.000 0.273 85 S C 1.433 176.076 174.600 0.072 0.000 1.339 85 S CA -0.364 57.866 58.200 0.051 0.000 1.028 85 S CB 1.325 64.547 63.200 0.036 0.000 0.906 85 S HN 0.232 nan 8.310 nan 0.000 0.528 86 S N 1.752 117.486 115.700 0.057 0.000 2.474 86 S HA -0.035 4.436 4.470 0.001 0.000 0.235 86 S C 0.415 175.086 174.600 0.119 0.000 0.997 86 S CA 0.465 58.701 58.200 0.060 0.000 0.949 86 S CB -0.222 62.972 63.200 -0.010 0.000 0.766 86 S HN 0.788 nan 8.310 nan 0.000 0.517 87 D N 1.903 122.355 120.400 0.088 0.000 2.380 87 D HA 0.124 4.764 4.640 0.001 0.000 0.230 87 D C 1.168 177.491 176.300 0.039 0.000 1.154 87 D CA -0.539 53.514 54.000 0.090 0.000 0.859 87 D CB 0.300 41.138 40.800 0.064 0.000 1.045 87 D HN 0.324 nan 8.370 nan 0.000 0.495 88 I N 0.978 121.548 120.570 -0.000 0.000 3.164 88 I HA -0.142 4.028 4.170 0.001 0.000 0.278 88 I C 1.134 177.077 176.117 -0.291 0.000 1.320 88 I CA 0.257 61.462 61.300 -0.158 0.000 1.422 88 I CB -0.465 37.356 38.000 -0.298 0.000 1.066 88 I HN 0.095 nan 8.210 nan 0.000 0.503 89 T N 2.205 116.623 114.554 -0.226 0.000 2.597 89 T HA -0.271 4.080 4.350 0.001 0.000 0.267 89 T C 2.179 176.808 174.700 -0.117 0.000 1.053 89 T CA 2.368 64.368 62.100 -0.166 0.000 1.165 89 T CB -0.419 68.492 68.868 0.070 0.000 0.863 89 T HN 0.673 nan 8.240 nan 0.000 0.427 90 A N 1.134 123.918 122.820 -0.060 0.000 1.908 90 A HA -0.135 4.186 4.320 0.001 0.000 0.218 90 A C 2.642 180.192 177.584 -0.056 0.000 1.181 90 A CA 2.198 54.212 52.037 -0.038 0.000 0.627 90 A CB -0.955 18.037 19.000 -0.013 0.000 0.818 90 A HN 0.455 nan 8.150 nan 0.000 0.445 91 S N -0.609 115.047 115.700 -0.074 0.000 2.368 91 S HA -0.123 4.348 4.470 0.001 0.000 0.225 91 S C 1.898 176.420 174.600 -0.130 0.000 1.030 91 S CA 1.427 59.587 58.200 -0.067 0.000 0.999 91 S CB -0.434 62.729 63.200 -0.062 0.000 0.844 91 S HN 0.356 nan 8.310 nan 0.000 0.459 92 V N 2.917 122.687 119.914 -0.240 0.000 2.358 92 V HA -0.160 3.961 4.120 0.001 0.000 0.246 92 V C 2.173 178.109 176.094 -0.263 0.000 1.047 92 V CA 1.463 63.562 62.300 -0.335 0.000 1.035 92 V CB -0.787 30.756 31.823 -0.466 0.000 0.658 92 V HN 0.415 nan 8.190 nan 0.000 0.452 93 N N -0.311 118.287 118.700 -0.170 0.000 2.069 93 N HA -0.205 4.536 4.740 0.001 0.000 0.191 93 N C 1.941 177.400 175.510 -0.085 0.000 1.031 93 N CA 1.919 54.901 53.050 -0.114 0.000 0.852 93 N CB -0.895 37.561 38.487 -0.052 0.000 1.018 93 N HN 0.574 nan 8.380 nan 0.000 0.423 94 c N 1.216 119.783 118.600 -0.055 0.000 2.432 94 c HA 0.082 4.653 4.570 0.001 0.000 0.277 94 c C 2.796 176.842 174.090 -0.073 0.000 1.249 94 c CA 1.152 57.463 56.329 -0.030 0.000 1.725 94 c CB -1.299 41.216 42.510 0.008 0.000 2.028 94 c HN 0.479 nan 8.230 nan 0.000 0.477 95 A N 0.030 122.832 122.820 -0.031 0.000 2.032 95 A HA -0.221 4.100 4.320 0.001 0.000 0.221 95 A C 2.202 179.840 177.584 0.089 0.000 1.165 95 A CA 1.976 54.099 52.037 0.143 0.000 0.645 95 A CB -0.580 18.486 19.000 0.110 0.000 0.807 95 A HN 0.806 nan 8.150 nan 0.000 0.453 96 K N -0.699 119.628 120.400 -0.122 0.000 2.116 96 K HA -0.082 4.239 4.320 0.001 0.000 0.203 96 K C 2.183 178.834 176.600 0.085 0.000 1.052 96 K CA 1.366 57.563 56.287 -0.150 0.000 0.952 96 K CB -0.088 32.168 32.500 -0.407 0.000 0.729 96 K HN 0.524 nan 8.250 nan 0.000 0.446 97 K N 1.469 121.885 120.400 0.025 0.000 2.025 97 K HA -0.087 4.234 4.320 0.001 0.000 0.207 97 K C 1.976 178.586 176.600 0.016 0.000 1.049 97 K CA 1.074 57.402 56.287 0.069 0.000 0.933 97 K CB -0.054 32.501 32.500 0.090 0.000 0.714 97 K HN -0.002 nan 8.250 nan 0.000 0.438 98 I N 0.826 121.266 120.570 -0.218 0.000 2.248 98 I HA -0.304 3.866 4.170 0.001 0.000 0.248 98 I C 2.096 178.127 176.117 -0.143 0.000 1.107 98 I CA 1.087 62.096 61.300 -0.485 0.000 1.373 98 I CB -0.126 37.255 38.000 -1.030 0.000 1.055 98 I HN 0.044 nan 8.210 nan 0.000 0.418 99 V N 0.259 120.214 119.914 0.068 0.000 2.407 99 V HA -0.174 3.947 4.120 0.001 0.000 0.245 99 V C 2.411 178.622 176.094 0.194 0.000 1.041 99 V CA 1.903 64.315 62.300 0.186 0.000 1.040 99 V CB -0.470 31.618 31.823 0.441 0.000 0.671 99 V HN 0.581 nan 8.190 nan 0.000 0.455 100 S N -0.676 115.163 115.700 0.233 0.000 2.561 100 S HA -0.133 4.338 4.470 0.001 0.000 0.225 100 S C 1.294 175.962 174.600 0.112 0.000 0.977 100 S CA 1.232 59.527 58.200 0.159 0.000 0.926 100 S CB -0.457 62.858 63.200 0.192 0.000 0.769 100 S HN 0.613 nan 8.310 nan 0.000 0.533 101 D N 0.858 121.327 120.400 0.115 0.000 2.349 101 D HA 0.315 4.956 4.640 0.001 0.000 0.224 101 D C 1.318 177.669 176.300 0.085 0.000 1.029 101 D CA 0.828 54.896 54.000 0.113 0.000 0.879 101 D CB -0.319 40.584 40.800 0.170 0.000 0.906 101 D HN 0.545 nan 8.370 nan 0.000 0.528 102 G N 0.392 109.235 108.800 0.072 0.000 2.157 102 G HA2 -0.298 3.663 3.960 0.001 0.000 0.239 102 G HA3 -0.298 3.663 3.960 0.001 0.000 0.239 102 G C 1.190 176.114 174.900 0.040 0.000 0.982 102 G CA 0.212 45.344 45.100 0.054 0.000 0.650 102 G HN 0.284 nan 8.290 nan 0.000 0.527 103 N N 1.149 119.865 118.700 0.027 0.000 2.300 103 N HA 0.239 4.980 4.740 0.001 0.000 0.179 103 N C 1.682 177.172 175.510 -0.033 0.000 1.016 103 N CA 1.822 54.860 53.050 -0.020 0.000 0.876 103 N CB -0.068 38.378 38.487 -0.068 0.000 0.979 103 N HN 1.674 nan 8.380 nan 0.000 0.432 104 G N 1.171 109.966 108.800 -0.008 0.000 2.750 104 G HA2 -0.275 3.686 3.960 0.001 0.000 0.228 104 G HA3 -0.275 3.686 3.960 0.001 0.000 0.228 104 G C 0.463 175.203 174.900 -0.266 0.000 1.367 104 G CA -0.023 45.070 45.100 -0.012 0.000 0.871 104 G HN 0.135 nan 8.290 nan 0.000 0.560 105 M N 1.047 120.238 119.600 -0.681 0.000 2.659 105 M HA 0.020 4.501 4.480 0.001 0.000 0.243 105 M C 1.984 177.997 176.300 -0.479 0.000 1.111 105 M CA 0.339 55.008 55.300 -1.051 0.000 1.070 105 M CB -0.488 30.549 32.600 -2.605 0.000 1.525 105 M HN 0.519 nan 8.290 nan 0.000 0.517 106 N N 1.198 119.824 118.700 -0.124 0.000 2.309 106 N HA -0.056 4.684 4.740 0.001 0.000 0.182 106 N C 1.753 177.279 175.510 0.028 0.000 1.018 106 N CA 1.093 54.238 53.050 0.159 0.000 0.876 106 N CB -0.001 38.560 38.487 0.124 0.000 0.972 106 N HN 0.344 nan 8.380 nan 0.000 0.434 107 A N 0.776 123.492 122.820 -0.174 0.000 1.986 107 A HA -0.149 4.172 4.320 0.001 0.000 0.220 107 A C 0.697 178.024 177.584 -0.428 0.000 1.171 107 A CA 0.786 52.593 52.037 -0.384 0.000 0.640 107 A CB -0.400 18.171 19.000 -0.714 0.000 0.811 107 A HN 0.319 nan 8.150 nan 0.000 0.451 108 W N 0.429 121.687 121.300 -0.070 0.000 2.357 108 W HA 0.372 5.034 4.660 0.003 0.000 0.317 108 W C 0.810 177.375 176.519 0.076 0.000 1.101 108 W CA -0.852 56.488 57.345 -0.008 0.000 1.380 108 W CB 0.749 30.184 29.460 -0.042 0.000 1.266 108 W HN 0.037 nan 8.180 nan 0.000 0.419 109 V N 4.025 124.044 119.914 0.175 0.000 2.282 109 V HA -0.371 3.750 4.120 0.001 0.000 0.249 109 V C 2.367 178.539 176.094 0.129 0.000 1.057 109 V CA 2.780 65.153 62.300 0.121 0.000 1.032 109 V CB -1.232 30.633 31.823 0.070 0.000 0.645 109 V HN 0.693 nan 8.190 nan 0.000 0.447 110 A N -1.001 121.919 122.820 0.166 0.000 1.940 110 A HA -0.301 4.020 4.320 0.001 0.000 0.219 110 A C 1.955 179.585 177.584 0.077 0.000 1.176 110 A CA 2.126 54.228 52.037 0.109 0.000 0.631 110 A CB -0.954 18.142 19.000 0.161 0.000 0.814 110 A HN 0.768 nan 8.150 nan 0.000 0.446 111 W N 0.463 121.767 121.300 0.006 0.000 2.358 111 W HA -0.166 4.494 4.660 0.001 0.000 0.303 111 W C 2.351 178.827 176.519 -0.071 0.000 1.208 111 W CA 1.968 59.272 57.345 -0.068 0.000 1.274 111 W CB -0.177 29.233 29.460 -0.083 0.000 1.138 111 W HN 0.285 nan 8.180 nan 0.000 0.515 112 R N 0.276 120.790 120.500 0.024 0.000 2.115 112 R HA -0.129 4.212 4.340 0.001 0.000 0.230 112 R C 1.846 177.986 176.300 -0.266 0.000 1.111 112 R CA 1.864 57.852 56.100 -0.186 0.000 0.976 112 R CB -0.434 29.903 30.300 0.062 0.000 0.870 112 R HN 0.155 nan 8.270 nan 0.000 0.445 113 N N -0.440 118.142 118.700 -0.197 0.000 2.415 113 N HA -0.008 4.732 4.740 0.001 0.000 0.176 113 N C 0.857 176.175 175.510 -0.320 0.000 1.042 113 N CA 0.638 53.559 53.050 -0.214 0.000 0.902 113 N CB 0.399 38.796 38.487 -0.150 0.000 0.986 113 N HN 0.107 nan 8.380 nan 0.000 0.447 114 R N -0.876 119.373 120.500 -0.419 0.000 2.487 114 R HA 0.328 4.669 4.340 0.001 0.000 0.272 114 R C 1.011 177.039 176.300 -0.454 0.000 0.928 114 R CA 0.035 55.779 56.100 -0.593 0.000 1.077 114 R CB -0.103 29.454 30.300 -1.238 0.000 1.265 114 R HN 0.199 nan 8.270 nan 0.000 0.537 115 c N 0.010 118.307 118.600 -0.505 0.000 2.485 115 c HA 0.260 4.831 4.570 0.001 0.000 0.445 115 c C 1.111 174.838 174.090 -0.604 0.000 1.404 115 c CA -0.554 55.489 56.329 -0.476 0.000 2.577 115 c CB 0.253 42.455 42.510 -0.513 0.000 2.780 115 c HN 0.234 nan 8.230 nan 0.000 0.574 116 K N 1.423 121.135 120.400 -1.146 0.000 2.504 116 K HA 0.261 4.582 4.320 0.001 0.000 0.278 116 K C 1.167 177.521 176.600 -0.411 0.000 1.025 116 K CA 1.398 57.099 56.287 -0.977 0.000 1.093 116 K CB -0.257 31.530 32.500 -1.188 0.000 0.873 116 K HN 0.765 nan 8.250 nan 0.000 0.483 117 G N 2.391 111.064 108.800 -0.211 0.000 2.179 117 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 117 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 117 G C 0.194 175.052 174.900 -0.069 0.000 0.977 117 G CA 0.746 45.781 45.100 -0.108 0.000 0.641 117 G HN 0.911 nan 8.290 nan 0.000 0.533 118 T N -2.348 112.167 114.554 -0.064 0.000 2.923 118 T HA 0.553 4.903 4.350 0.001 0.000 0.281 118 T C -0.100 174.633 174.700 0.055 0.000 0.995 118 T CA 0.279 62.378 62.100 -0.001 0.000 0.985 118 T CB 2.010 70.894 68.868 0.027 0.000 1.114 118 T HN 0.119 nan 8.240 nan 0.000 0.548 119 D N 1.148 121.593 120.400 0.074 0.000 2.545 119 D HA 0.141 4.782 4.640 0.001 0.000 0.227 119 D C 1.649 178.049 176.300 0.168 0.000 1.150 119 D CA -0.259 53.794 54.000 0.089 0.000 1.046 119 D CB -0.359 40.470 40.800 0.049 0.000 1.098 119 D HN 0.527 nan 8.370 nan 0.000 0.502 120 V N 1.224 121.270 119.914 0.220 0.000 2.568 120 V HA -0.209 3.912 4.120 0.001 0.000 0.253 120 V C 1.774 178.088 176.094 0.367 0.000 1.072 120 V CA 1.140 63.662 62.300 0.370 0.000 1.084 120 V CB -0.523 31.470 31.823 0.283 0.000 0.676 120 V HN 0.337 nan 8.190 nan 0.000 0.469 121 Q N 0.686 120.616 119.800 0.217 0.000 2.437 121 Q HA 0.104 4.445 4.340 0.001 0.000 0.210 121 Q C 2.336 178.410 176.000 0.124 0.000 0.972 121 Q CA 1.461 57.367 55.803 0.172 0.000 0.903 121 Q CB -0.529 28.278 28.738 0.115 0.000 0.967 121 Q HN 0.817 nan 8.270 nan 0.000 0.486 122 A N -0.877 121.986 122.820 0.072 0.000 2.015 122 A HA -0.138 4.183 4.320 0.001 0.000 0.219 122 A C 1.494 178.976 177.584 -0.171 0.000 1.163 122 A CA 0.551 52.534 52.037 -0.091 0.000 0.646 122 A CB -0.791 18.090 19.000 -0.198 0.000 0.806 122 A HN 0.435 nan 8.150 nan 0.000 0.448 123 W N 0.027 121.377 121.300 0.083 0.000 2.825 123 W HA 0.085 4.746 4.660 0.002 0.000 0.243 123 W C 1.619 178.184 176.519 0.077 0.000 1.293 123 W CA 1.001 58.403 57.345 0.095 0.000 1.403 123 W CB -0.083 29.451 29.460 0.124 0.000 1.134 123 W HN 0.545 nan 8.180 nan 0.000 0.666 124 I N -1.640 119.051 120.570 0.202 0.000 4.439 124 I HA 0.305 4.476 4.170 0.001 0.000 0.331 124 I C 0.964 177.125 176.117 0.073 0.000 1.345 124 I CA -0.558 60.825 61.300 0.140 0.000 1.193 124 I CB -0.347 37.740 38.000 0.144 0.000 1.221 124 I HN -0.279 nan 8.210 nan 0.000 0.429 125 R N 1.940 122.468 120.500 0.046 0.000 2.491 125 R HA 0.559 4.899 4.340 0.001 0.000 0.283 125 R C 0.770 177.072 176.300 0.005 0.000 1.072 125 R CA 0.578 56.691 56.100 0.021 0.000 1.048 125 R CB 0.669 30.974 30.300 0.008 0.000 0.983 125 R HN 0.347 nan 8.270 nan 0.000 0.450 126 G N 1.473 110.278 108.800 0.008 0.000 2.163 126 G HA2 -0.237 3.724 3.960 0.001 0.000 0.213 126 G HA3 -0.237 3.724 3.960 0.001 0.000 0.213 126 G C -0.205 174.700 174.900 0.010 0.000 0.991 126 G CA -0.137 44.965 45.100 0.002 0.000 0.653 126 G HN 0.690 nan 8.290 nan 0.000 0.518 127 c N 0.260 118.871 118.600 0.018 0.000 2.376 127 c HA 0.742 5.313 4.570 0.001 0.000 0.335 127 c C 0.930 175.031 174.090 0.018 0.000 1.229 127 c CA -0.956 55.386 56.329 0.021 0.000 1.867 127 c CB 1.300 43.828 42.510 0.030 0.000 2.319 127 c HN 0.608 nan 8.230 nan 0.000 0.515 128 R N 2.894 123.402 120.500 0.015 0.000 2.441 128 R HA 0.548 4.889 4.340 0.001 0.000 0.300 128 R C -0.908 175.400 176.300 0.014 0.000 1.284 128 R CA 0.593 56.700 56.100 0.012 0.000 1.069 128 R CB -0.831 29.474 30.300 0.009 0.000 1.087 128 R HN 0.730 nan 8.270 nan 0.000 0.519 129 L N 0.000 121.232 121.223 0.016 0.000 2.949 129 L HA 0.000 4.341 4.340 0.001 0.000 0.249 129 L CA 0.000 54.850 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