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 1uih_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 0.000 176.635 176.600 0.058 0.000 0.988 1 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 1 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 2 V N 5.266 125.195 119.914 0.026 0.000 2.318 2 V HA 0.391 4.504 4.120 -0.012 0.000 0.271 2 V C -0.187 175.962 176.094 0.091 0.000 1.030 2 V CA -0.550 61.827 62.300 0.127 0.000 0.844 2 V CB 0.111 32.000 31.823 0.110 0.000 1.015 2 V HN 0.554 nan 8.190 nan 0.000 0.460 3 F N 2.599 122.577 119.950 0.046 0.000 2.444 3 F HA 0.528 5.058 4.527 0.004 0.000 0.331 3 F C 1.322 177.061 175.800 -0.102 0.000 1.167 3 F CA 0.683 58.648 58.000 -0.059 0.000 1.262 3 F CB 0.713 39.618 39.000 -0.158 0.000 1.196 3 F HN 0.522 nan 8.300 nan 0.000 0.583 4 G N 1.431 110.263 108.800 0.054 0.000 2.451 4 G HA2 0.281 4.234 3.960 -0.012 0.000 0.303 4 G HA3 0.281 4.234 3.960 -0.012 0.000 0.303 4 G C 0.654 175.434 174.900 -0.200 0.000 1.166 4 G CA -0.635 44.458 45.100 -0.013 0.000 0.884 4 G HN 0.749 nan 8.290 nan 0.000 0.514 5 R N 0.126 120.507 120.500 -0.198 0.000 2.097 5 R HA -0.166 4.167 4.340 -0.012 0.000 0.236 5 R C 2.326 178.534 176.300 -0.155 0.000 1.135 5 R CA 2.427 58.366 56.100 -0.268 0.000 0.934 5 R CB -0.677 29.678 30.300 0.092 0.000 0.846 5 R HN 0.544 nan 8.270 nan 0.000 0.431 6 c N 0.421 118.995 118.600 -0.043 0.000 2.435 6 c HA -0.012 4.551 4.570 -0.012 0.000 0.279 6 c C 2.503 176.586 174.090 -0.012 0.000 1.321 6 c CA 0.618 56.939 56.329 -0.014 0.000 1.752 6 c CB -0.799 41.716 42.510 0.009 0.000 1.959 6 c HN 0.657 nan 8.230 nan 0.000 0.500 7 E N 0.748 120.951 120.200 0.005 0.000 2.051 7 E HA -0.237 4.106 4.350 -0.012 0.000 0.192 7 E C 2.061 178.735 176.600 0.123 0.000 0.991 7 E CA 1.124 57.574 56.400 0.083 0.000 0.799 7 E CB -0.171 29.599 29.700 0.116 0.000 0.748 7 E HN 0.504 nan 8.360 nan 0.000 0.449 8 L N 0.937 122.167 121.223 0.011 0.000 2.017 8 L HA -0.079 4.254 4.340 -0.012 0.000 0.208 8 L C 2.314 179.063 176.870 -0.202 0.000 1.073 8 L CA 2.186 56.859 54.840 -0.278 0.000 0.745 8 L CB -0.826 40.893 42.059 -0.566 0.000 0.894 8 L HN 0.184 nan 8.230 nan 0.000 0.432 9 A N -0.212 122.529 122.820 -0.131 0.000 1.873 9 A HA -0.250 4.063 4.320 -0.012 0.000 0.218 9 A C 2.481 180.040 177.584 -0.041 0.000 1.193 9 A CA 2.481 54.483 52.037 -0.059 0.000 0.629 9 A CB -1.414 17.582 19.000 -0.006 0.000 0.826 9 A HN 0.616 nan 8.150 nan 0.000 0.447 10 A N -0.419 122.388 122.820 -0.022 0.000 1.883 10 A HA 0.115 4.428 4.320 -0.012 0.000 0.217 10 A C 2.534 180.107 177.584 -0.018 0.000 1.186 10 A CA 2.412 54.442 52.037 -0.012 0.000 0.624 10 A CB -1.086 17.918 19.000 0.006 0.000 0.822 10 A HN 1.190 nan 8.150 nan 0.000 0.444 11 A N -0.769 122.051 122.820 0.001 0.000 1.930 11 A HA -0.083 4.230 4.320 -0.012 0.000 0.217 11 A C 2.259 179.879 177.584 0.059 0.000 1.175 11 A CA 1.772 53.837 52.037 0.046 0.000 0.627 11 A CB -0.503 18.543 19.000 0.077 0.000 0.815 11 A HN 0.541 nan 8.150 nan 0.000 0.443 12 M N -0.996 118.563 119.600 -0.068 0.000 2.200 12 M HA -0.103 4.370 4.480 -0.012 0.000 0.265 12 M C 2.264 178.496 176.300 -0.113 0.000 1.066 12 M CA 1.819 57.040 55.300 -0.131 0.000 1.127 12 M CB -0.259 32.216 32.600 -0.208 0.000 1.379 12 M HN 0.463 nan 8.290 nan 0.000 0.420 13 K N 0.753 121.106 120.400 -0.078 0.000 2.026 13 K HA -0.203 4.110 4.320 -0.012 0.000 0.208 13 K C 2.134 178.685 176.600 -0.082 0.000 1.048 13 K CA 1.488 57.737 56.287 -0.063 0.000 0.929 13 K CB -0.124 32.357 32.500 -0.032 0.000 0.713 13 K HN 0.145 nan 8.250 nan 0.000 0.439 14 R N -0.150 120.285 120.500 -0.108 0.000 2.127 14 R HA -0.160 4.173 4.340 -0.012 0.000 0.238 14 R C 0.983 177.115 176.300 -0.279 0.000 1.134 14 R CA 1.893 57.875 56.100 -0.197 0.000 0.975 14 R CB -0.211 29.932 30.300 -0.262 0.000 0.865 14 R HN 0.406 nan 8.270 nan 0.000 0.447 15 H N -1.360 117.632 119.070 -0.130 0.000 2.555 15 H HA 0.216 4.764 4.556 -0.013 0.000 0.283 15 H C 0.742 175.951 175.328 -0.197 0.000 1.037 15 H CA 0.545 56.495 56.048 -0.164 0.000 1.169 15 H CB 0.695 30.336 29.762 -0.202 0.000 1.375 15 H HN 0.555 nan 8.280 nan 0.000 0.582 16 G N 0.614 109.364 108.800 -0.084 0.000 2.160 16 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.251 16 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.251 16 G C 0.870 175.698 174.900 -0.120 0.000 1.008 16 G CA 0.443 45.501 45.100 -0.069 0.000 0.724 16 G HN 0.476 nan 8.290 nan 0.000 0.514 17 L N -0.308 120.766 121.223 -0.249 0.000 2.446 17 L HA 0.156 4.489 4.340 -0.012 0.000 0.219 17 L C 1.297 178.075 176.870 -0.153 0.000 1.116 17 L CA 0.217 54.782 54.840 -0.459 0.000 0.844 17 L CB 0.002 41.479 42.059 -0.970 0.000 0.970 17 L HN 0.244 nan 8.230 nan 0.000 0.457 18 D N 1.209 121.600 120.400 -0.016 0.000 2.412 18 D HA -0.046 4.587 4.640 -0.012 0.000 0.257 18 D C 0.385 176.784 176.300 0.164 0.000 1.217 18 D CA 0.508 54.575 54.000 0.111 0.000 0.897 18 D CB 0.099 40.942 40.800 0.072 0.000 1.132 18 D HN 0.131 nan 8.370 nan 0.000 0.493 19 N N 1.681 120.533 118.700 0.253 0.000 2.782 19 N HA -0.311 4.422 4.740 -0.012 0.000 0.251 19 N C -0.836 174.809 175.510 0.224 0.000 1.101 19 N CA 0.372 53.551 53.050 0.213 0.000 0.764 19 N CB -1.679 36.874 38.487 0.110 0.000 1.122 19 N HN 0.483 nan 8.380 nan 0.000 0.561 20 Y N 1.715 122.139 120.300 0.207 0.000 2.569 20 Y HA 0.136 4.679 4.550 -0.010 0.000 0.332 20 Y C 1.050 177.128 175.900 0.298 0.000 1.120 20 Y CA 0.072 58.271 58.100 0.164 0.000 1.416 20 Y CB 0.409 38.892 38.460 0.038 0.000 1.210 20 Y HN 0.051 nan 8.280 nan 0.000 0.528 21 R N 4.012 124.366 120.500 -0.243 0.000 3.770 21 R HA -0.197 4.136 4.340 -0.012 0.000 0.305 21 R C 0.939 177.224 176.300 -0.025 0.000 1.184 21 R CA 0.972 57.031 56.100 -0.069 0.000 0.823 21 R CB -2.100 28.302 30.300 0.170 0.000 1.285 21 R HN 1.477 nan 8.270 nan 0.000 0.499 22 G N -1.522 107.247 108.800 -0.051 0.000 2.159 22 G HA2 -0.372 3.581 3.960 -0.012 0.000 0.256 22 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.256 22 G C -0.266 174.498 174.900 -0.227 0.000 0.977 22 G CA 0.473 45.475 45.100 -0.162 0.000 0.652 22 G HN 0.349 nan 8.290 nan 0.000 0.531 23 Y N 2.304 122.670 120.300 0.110 0.000 2.385 23 Y HA 0.535 5.078 4.550 -0.011 0.000 0.341 23 Y C 1.191 177.209 175.900 0.196 0.000 0.965 23 Y CA -0.341 57.801 58.100 0.070 0.000 1.180 23 Y CB 1.148 39.526 38.460 -0.137 0.000 1.139 23 Y HN 0.380 nan 8.280 nan 0.000 0.502 24 S N 2.378 118.227 115.700 0.248 0.000 2.576 24 S HA -0.024 4.439 4.470 -0.012 0.000 0.272 24 S C 1.195 175.989 174.600 0.322 0.000 1.352 24 S CA -0.715 57.629 58.200 0.241 0.000 1.021 24 S CB 0.752 64.052 63.200 0.166 0.000 0.887 24 S HN 0.751 nan 8.310 nan 0.000 0.542 25 L N 3.037 124.438 121.223 0.298 0.000 2.081 25 L HA 0.034 4.367 4.340 -0.012 0.000 0.212 25 L C 2.492 179.519 176.870 0.262 0.000 1.080 25 L CA 2.471 57.495 54.840 0.306 0.000 0.754 25 L CB -1.589 40.573 42.059 0.172 0.000 0.893 25 L HN 1.030 nan 8.230 nan 0.000 0.433 26 G N -0.944 107.991 108.800 0.225 0.000 2.475 26 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.220 26 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.220 26 G C 1.501 176.504 174.900 0.172 0.000 1.125 26 G CA 0.899 46.149 45.100 0.250 0.000 0.755 26 G HN 0.492 nan 8.290 nan 0.000 0.565 27 N N 0.221 118.995 118.700 0.124 0.000 2.120 27 N HA -0.116 4.617 4.740 -0.012 0.000 0.188 27 N C 2.007 177.364 175.510 -0.255 0.000 1.024 27 N CA 1.302 54.358 53.050 0.010 0.000 0.852 27 N CB -0.305 38.129 38.487 -0.088 0.000 1.003 27 N HN 0.599 nan 8.380 nan 0.000 0.424 28 W N 1.217 122.431 121.300 -0.143 0.000 2.381 28 W HA -0.037 4.616 4.660 -0.012 0.000 0.301 28 W C 2.380 178.745 176.519 -0.257 0.000 1.205 28 W CA 0.100 57.271 57.345 -0.289 0.000 1.285 28 W CB -0.775 28.526 29.460 -0.265 0.000 1.133 28 W HN -0.196 nan 8.180 nan 0.000 0.521 29 V N -0.403 119.533 119.914 0.035 0.000 2.427 29 V HA -0.322 3.791 4.120 -0.012 0.000 0.248 29 V C 2.167 178.069 176.094 -0.320 0.000 1.051 29 V CA 1.714 63.996 62.300 -0.030 0.000 1.048 29 V CB -1.150 30.721 31.823 0.079 0.000 0.666 29 V HN 0.440 nan 8.190 nan 0.000 0.456 30 c N 0.380 118.608 118.600 -0.620 0.000 2.429 30 c HA -0.077 4.486 4.570 -0.012 0.000 0.277 30 c C 3.077 176.813 174.090 -0.590 0.000 1.262 30 c CA 0.839 56.462 56.329 -1.178 0.000 1.733 30 c CB -1.175 40.840 42.510 -0.825 0.000 2.010 30 c HN 0.578 nan 8.230 nan 0.000 0.483 31 A N 0.482 123.138 122.820 -0.273 0.000 1.877 31 A HA 0.090 4.403 4.320 -0.012 0.000 0.216 31 A C 2.502 179.959 177.584 -0.211 0.000 1.186 31 A CA 2.313 54.243 52.037 -0.177 0.000 0.620 31 A CB -1.266 17.499 19.000 -0.391 0.000 0.822 31 A HN 0.842 nan 8.150 nan 0.000 0.443 32 A N -0.066 122.631 122.820 -0.206 0.000 1.902 32 A HA -0.174 4.139 4.320 -0.012 0.000 0.217 32 A C 2.066 179.503 177.584 -0.246 0.000 1.181 32 A CA 2.477 54.455 52.037 -0.097 0.000 0.623 32 A CB -0.464 18.573 19.000 0.063 0.000 0.818 32 A HN 0.498 nan 8.150 nan 0.000 0.443 33 K N -0.562 119.485 120.400 -0.588 0.000 2.020 33 K HA -0.146 4.167 4.320 -0.012 0.000 0.212 33 K C 1.324 177.436 176.600 -0.815 0.000 1.050 33 K CA 2.071 57.591 56.287 -1.277 0.000 0.929 33 K CB -0.651 30.860 32.500 -1.647 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.443 34 F N 1.099 120.842 119.950 -0.345 0.000 2.512 34 F HA 0.117 4.638 4.527 -0.010 0.000 0.296 34 F C 2.120 177.856 175.800 -0.105 0.000 1.110 34 F CA 0.595 58.483 58.000 -0.188 0.000 1.446 34 F CB -0.148 38.767 39.000 -0.141 0.000 1.092 34 F HN 0.093 nan 8.300 nan 0.000 0.554 35 E N -0.222 120.009 120.200 0.052 0.000 2.076 35 E HA -0.063 4.280 4.350 -0.012 0.000 0.190 35 E C 1.937 178.563 176.600 0.044 0.000 0.979 35 E CA 1.634 58.085 56.400 0.084 0.000 0.807 35 E CB -0.253 29.517 29.700 0.117 0.000 0.761 35 E HN 0.405 nan 8.360 nan 0.000 0.454 36 S N -0.766 114.926 115.700 -0.013 0.000 2.787 36 S HA 0.102 4.565 4.470 -0.012 0.000 0.255 36 S C 0.474 175.049 174.600 -0.043 0.000 1.051 36 S CA 0.144 58.346 58.200 0.002 0.000 1.124 36 S CB 0.286 63.515 63.200 0.048 0.000 1.104 36 S HN 0.067 nan 8.310 nan 0.000 0.623 37 N N 1.146 119.731 118.700 -0.191 0.000 2.747 37 N HA -0.219 4.514 4.740 -0.012 0.000 0.249 37 N C -0.444 174.957 175.510 -0.182 0.000 1.107 37 N CA 0.908 53.772 53.050 -0.311 0.000 0.707 37 N CB -2.402 36.016 38.487 -0.115 0.000 1.054 37 N HN 0.574 nan 8.380 nan 0.000 0.555 38 F N -3.639 116.302 119.950 -0.014 0.000 2.988 38 F HA -0.260 4.259 4.527 -0.012 0.000 0.287 38 F C 0.764 176.633 175.800 0.116 0.000 0.781 38 F CA 0.713 58.734 58.000 0.034 0.000 1.221 38 F CB -2.152 36.892 39.000 0.074 0.000 1.392 38 F HN 0.418 nan 8.300 nan 0.000 0.425 39 N N 0.849 119.687 118.700 0.230 0.000 2.437 39 N HA 0.300 5.033 4.740 -0.012 0.000 0.259 39 N C 1.168 176.778 175.510 0.167 0.000 0.983 39 N CA 0.554 53.716 53.050 0.186 0.000 0.937 39 N CB 1.226 39.783 38.487 0.117 0.000 1.122 39 N HN 0.199 nan 8.380 nan 0.000 0.499 40 T N 0.773 115.446 114.554 0.197 0.000 2.929 40 T HA -0.130 4.213 4.350 -0.012 0.000 0.271 40 T C 0.949 175.727 174.700 0.130 0.000 1.085 40 T CA 1.222 63.422 62.100 0.167 0.000 1.125 40 T CB -0.082 68.904 68.868 0.197 0.000 0.874 40 T HN 0.588 nan 8.240 nan 0.000 0.494 41 Q N 0.732 120.600 119.800 0.114 0.000 2.360 41 Q HA 0.474 4.807 4.340 -0.012 0.000 0.202 41 Q C 0.772 176.824 176.000 0.086 0.000 0.915 41 Q CA -0.243 55.619 55.803 0.099 0.000 0.943 41 Q CB 0.224 29.010 28.738 0.079 0.000 1.064 41 Q HN 0.692 nan 8.270 nan 0.000 0.511 42 A N 1.767 124.635 122.820 0.080 0.000 2.511 42 A HA 0.293 4.606 4.320 -0.012 0.000 0.242 42 A C 0.395 177.987 177.584 0.014 0.000 1.069 42 A CA 0.301 52.367 52.037 0.048 0.000 0.763 42 A CB 0.135 19.165 19.000 0.050 0.000 1.001 42 A HN 0.230 nan 8.150 nan 0.000 0.498 43 T N 0.315 114.846 114.554 -0.039 0.000 2.916 43 T HA 0.709 5.052 4.350 -0.012 0.000 0.305 43 T C -1.015 173.609 174.700 -0.127 0.000 1.119 43 T CA -1.082 60.921 62.100 -0.161 0.000 1.008 43 T CB 1.630 70.381 68.868 -0.195 0.000 1.129 43 T HN 0.575 nan 8.240 nan 0.000 0.480 44 N N 0.836 119.432 118.700 -0.174 0.000 2.455 44 N HA 0.366 5.099 4.740 -0.012 0.000 0.285 44 N C -1.326 174.118 175.510 -0.109 0.000 1.080 44 N CA -0.706 52.286 53.050 -0.097 0.000 0.932 44 N CB 2.961 41.421 38.487 -0.045 0.000 1.610 44 N HN 0.585 nan 8.380 nan 0.000 0.493 45 R N 1.356 121.813 120.500 -0.072 0.000 2.410 45 R HA 0.375 4.708 4.340 -0.012 0.000 0.288 45 R C -0.298 175.988 176.300 -0.023 0.000 1.051 45 R CA -0.152 55.917 56.100 -0.050 0.000 1.021 45 R CB 0.353 30.634 30.300 -0.031 0.000 1.032 45 R HN 0.493 nan 8.270 nan 0.000 0.481 46 N N 0.410 119.104 118.700 -0.010 0.000 2.432 46 N HA 0.140 4.873 4.740 -0.012 0.000 0.292 46 N C 0.424 175.937 175.510 0.005 0.000 1.193 46 N CA -0.023 53.030 53.050 0.005 0.000 0.878 46 N CB 1.572 40.071 38.487 0.020 0.000 1.252 46 N HN 0.729 nan 8.380 nan 0.000 0.520 47 T N -2.233 112.326 114.554 0.008 0.000 2.759 47 T HA -0.208 4.135 4.350 -0.012 0.000 0.269 47 T C 0.967 175.668 174.700 0.002 0.000 1.042 47 T CA 1.413 63.516 62.100 0.005 0.000 1.140 47 T CB -0.373 68.499 68.868 0.007 0.000 0.864 47 T HN 0.633 nan 8.240 nan 0.000 0.455 48 D N 1.553 121.955 120.400 0.004 0.000 2.378 48 D HA 0.165 4.798 4.640 -0.012 0.000 0.227 48 D C 1.666 177.958 176.300 -0.014 0.000 1.012 48 D CA 0.722 54.718 54.000 -0.006 0.000 0.905 48 D CB -0.950 39.847 40.800 -0.005 0.000 0.895 48 D HN 0.691 nan 8.370 nan 0.000 0.532 49 G N -0.092 108.704 108.800 -0.006 0.000 2.199 49 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.254 49 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.254 49 G C 0.456 175.357 174.900 0.003 0.000 0.982 49 G CA 0.514 45.611 45.100 -0.005 0.000 0.632 49 G HN 0.852 nan 8.290 nan 0.000 0.529 50 S N -0.471 115.232 115.700 0.006 0.000 2.645 50 S HA 0.770 5.233 4.470 -0.012 0.000 0.266 50 S C -0.009 174.611 174.600 0.033 0.000 1.258 50 S CA 0.660 58.878 58.200 0.030 0.000 0.990 50 S CB 2.090 65.308 63.200 0.029 0.000 0.967 50 S HN 0.706 nan 8.310 nan 0.000 0.556 51 T N 1.302 115.894 114.554 0.063 0.000 2.900 51 T HA 0.476 4.819 4.350 -0.012 0.000 0.295 51 T C -1.608 173.013 174.700 -0.130 0.000 1.044 51 T CA -0.736 61.309 62.100 -0.091 0.000 0.995 51 T CB 1.427 70.167 68.868 -0.213 0.000 1.072 51 T HN 0.636 nan 8.240 nan 0.000 0.473 52 D N 1.411 121.673 120.400 -0.230 0.000 2.177 52 D HA 0.407 5.040 4.640 -0.012 0.000 0.247 52 D C -0.943 175.170 176.300 -0.312 0.000 1.063 52 D CA -0.039 53.905 54.000 -0.093 0.000 0.867 52 D CB 1.204 42.005 40.800 0.002 0.000 1.168 52 D HN 0.423 nan 8.370 nan 0.000 0.445 53 Y N 0.209 120.571 120.300 0.103 0.000 2.376 53 Y HA 0.486 5.028 4.550 -0.013 0.000 0.340 53 Y C 1.143 177.098 175.900 0.091 0.000 0.965 53 Y CA -0.326 57.828 58.100 0.089 0.000 1.078 53 Y CB 2.086 40.596 38.460 0.082 0.000 1.193 53 Y HN 0.659 nan 8.280 nan 0.000 0.452 54 G N 1.936 110.862 108.800 0.211 0.000 2.645 54 G HA2 -0.335 3.618 3.960 -0.012 0.000 0.239 54 G HA3 -0.335 3.618 3.960 -0.012 0.000 0.239 54 G C 0.610 175.583 174.900 0.122 0.000 1.331 54 G CA 0.071 45.266 45.100 0.158 0.000 0.890 54 G HN 0.798 nan 8.290 nan 0.000 0.572 55 I N -0.125 120.503 120.570 0.097 0.000 2.248 55 I HA -0.041 4.122 4.170 -0.012 0.000 0.248 55 I C 2.139 178.290 176.117 0.058 0.000 1.107 55 I CA 2.117 63.457 61.300 0.066 0.000 1.373 55 I CB -0.131 37.868 38.000 -0.002 0.000 1.055 55 I HN 0.411 nan 8.210 nan 0.000 0.418 56 L N 0.298 121.579 121.223 0.096 0.000 2.857 56 L HA 0.212 4.545 4.340 -0.012 0.000 0.249 56 L C 0.121 177.209 176.870 0.364 0.000 1.172 56 L CA -0.152 54.791 54.840 0.171 0.000 0.980 56 L CB 0.007 42.159 42.059 0.154 0.000 1.299 56 L HN 0.171 nan 8.230 nan 0.000 0.535 57 Q N 1.168 121.112 119.800 0.239 0.000 2.443 57 Q HA -0.190 4.143 4.340 -0.012 0.000 0.337 57 Q C -0.150 175.987 176.000 0.228 0.000 1.401 57 Q CA 0.988 56.919 55.803 0.212 0.000 0.943 57 Q CB -1.634 27.216 28.738 0.187 0.000 1.177 57 Q HN 0.503 nan 8.270 nan 0.000 0.394 58 I N 1.177 121.897 120.570 0.250 0.000 2.471 58 I HA 0.040 4.203 4.170 -0.012 0.000 0.286 58 I C 1.320 177.638 176.117 0.335 0.000 1.079 58 I CA 0.039 61.477 61.300 0.230 0.000 1.398 58 I CB 0.487 38.604 38.000 0.196 0.000 1.403 58 I HN 0.167 nan 8.210 nan 0.000 0.530 59 N N 4.179 123.107 118.700 0.380 0.000 2.520 59 N HA -0.007 4.726 4.740 -0.012 0.000 0.273 59 N C 1.045 176.784 175.510 0.381 0.000 1.155 59 N CA -0.051 53.223 53.050 0.374 0.000 0.967 59 N CB 1.248 39.946 38.487 0.351 0.000 1.092 59 N HN 0.714 nan 8.380 nan 0.000 0.457 60 S N 3.512 119.397 115.700 0.308 0.000 2.481 60 S HA -0.104 4.359 4.470 -0.012 0.000 0.231 60 S C 1.743 176.363 174.600 0.034 0.000 0.996 60 S CA 0.378 58.702 58.200 0.206 0.000 0.942 60 S CB -0.026 63.337 63.200 0.270 0.000 0.768 60 S HN 0.724 nan 8.310 nan 0.000 0.520 61 R N -0.419 120.064 120.500 -0.028 0.000 2.148 61 R HA 0.003 4.336 4.340 -0.012 0.000 0.227 61 R C 1.163 177.110 176.300 -0.588 0.000 1.103 61 R CA 1.625 57.536 56.100 -0.315 0.000 0.983 61 R CB -0.097 29.972 30.300 -0.386 0.000 0.874 61 R HN 0.617 nan 8.270 nan 0.000 0.451 62 W N -2.554 118.558 121.300 -0.313 0.000 3.178 62 W HA 0.243 4.896 4.660 -0.012 0.000 0.241 62 W C 1.230 177.308 176.519 -0.736 0.000 1.122 62 W CA -0.613 56.318 57.345 -0.691 0.000 1.595 62 W CB -0.313 28.383 29.460 -1.273 0.000 0.918 62 W HN -0.015 nan 8.180 nan 0.000 0.700 63 W N 0.206 121.641 121.300 0.224 0.000 2.762 63 W HA 0.255 4.908 4.660 -0.011 0.000 0.265 63 W C 0.825 177.380 176.519 0.061 0.000 1.263 63 W CA 0.208 57.627 57.345 0.123 0.000 1.411 63 W CB -0.264 29.254 29.460 0.096 0.000 1.065 63 W HN -0.286 nan 8.180 nan 0.000 0.609 64 c N -0.854 117.864 118.600 0.197 0.000 3.236 64 c HA 0.678 5.241 4.570 -0.012 0.000 0.312 64 c C -0.715 173.376 174.090 0.002 0.000 1.374 64 c CA -1.391 54.986 56.329 0.079 0.000 1.455 64 c CB 1.031 43.563 42.510 0.036 0.000 1.834 64 c HN 0.174 nan 8.230 nan 0.000 0.460 65 N N 0.618 119.292 118.700 -0.043 0.000 2.424 65 N HA 0.508 5.241 4.740 -0.012 0.000 0.271 65 N C -0.033 175.419 175.510 -0.095 0.000 0.985 65 N CA -0.123 52.894 53.050 -0.055 0.000 0.921 65 N CB 1.120 39.582 38.487 -0.043 0.000 1.149 65 N HN 0.843 nan 8.380 nan 0.000 0.492 66 D N 2.304 122.662 120.400 -0.071 0.000 2.469 66 D HA 0.190 4.823 4.640 -0.012 0.000 0.215 66 D C 1.042 177.333 176.300 -0.015 0.000 1.154 66 D CA 0.120 54.078 54.000 -0.070 0.000 0.832 66 D CB -0.358 40.433 40.800 -0.014 0.000 1.008 66 D HN 0.726 nan 8.370 nan 0.000 0.506 67 G N 2.154 110.942 108.800 -0.020 0.000 2.175 67 G HA2 -0.386 3.567 3.960 -0.012 0.000 0.265 67 G HA3 -0.386 3.567 3.960 -0.012 0.000 0.265 67 G C 0.813 175.711 174.900 -0.002 0.000 0.979 67 G CA 0.628 45.721 45.100 -0.013 0.000 0.663 67 G HN 0.676 nan 8.290 nan 0.000 0.533 68 R N -1.489 119.016 120.500 0.009 0.000 2.563 68 R HA 0.379 4.712 4.340 -0.012 0.000 0.443 68 R C -0.316 175.987 176.300 0.005 0.000 0.956 68 R CA 0.234 56.341 56.100 0.011 0.000 1.141 68 R CB -0.057 30.260 30.300 0.029 0.000 1.553 68 R HN 0.138 nan 8.270 nan 0.000 0.577 69 T N 2.842 117.390 114.554 -0.009 0.000 3.250 69 T HA 0.339 4.682 4.350 -0.012 0.000 0.391 69 T C -2.632 172.030 174.700 -0.064 0.000 1.502 69 T CA -1.454 60.628 62.100 -0.030 0.000 1.320 69 T CB 1.499 70.353 68.868 -0.023 0.000 1.102 69 T HN 0.010 nan 8.240 nan 0.000 0.610 70 P HA 0.261 nan 4.420 nan 0.000 0.261 70 P C 1.093 178.327 177.300 -0.109 0.000 1.183 70 P CA 1.067 64.123 63.100 -0.072 0.000 0.761 70 P CB 0.298 31.964 31.700 -0.057 0.000 0.785 71 G N 1.889 110.614 108.800 -0.125 0.000 2.176 71 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.232 71 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.232 71 G C 0.496 175.248 174.900 -0.247 0.000 0.986 71 G CA 0.052 45.045 45.100 -0.177 0.000 0.643 71 G HN 0.749 nan 8.290 nan 0.000 0.522 72 S N -0.383 115.194 115.700 -0.204 0.000 2.558 72 S HA 0.379 4.842 4.470 -0.012 0.000 0.288 72 S C 1.670 176.135 174.600 -0.225 0.000 1.318 72 S CA 0.545 58.608 58.200 -0.228 0.000 1.056 72 S CB 0.637 63.759 63.200 -0.130 0.000 0.853 72 S HN 0.424 nan 8.310 nan 0.000 0.505 73 R N 2.108 122.446 120.500 -0.270 0.000 2.237 73 R HA 0.095 4.428 4.340 -0.012 0.000 0.195 73 R C 0.300 176.535 176.300 -0.108 0.000 0.956 73 R CA 0.247 56.229 56.100 -0.196 0.000 1.029 73 R CB -0.278 29.889 30.300 -0.222 0.000 0.972 73 R HN 0.836 nan 8.270 nan 0.000 0.493 74 N N 1.436 120.085 118.700 -0.085 0.000 2.705 74 N HA -0.181 4.552 4.740 -0.012 0.000 0.255 74 N C 0.357 175.887 175.510 0.033 0.000 1.008 74 N CA 0.211 53.255 53.050 -0.011 0.000 0.742 74 N CB -1.153 37.325 38.487 -0.014 0.000 0.906 74 N HN 0.258 nan 8.380 nan 0.000 0.541 75 L N -1.536 119.715 121.223 0.045 0.000 2.275 75 L HA -0.140 4.193 4.340 -0.012 0.000 0.215 75 L C 1.990 178.998 176.870 0.230 0.000 1.119 75 L CA 1.149 56.063 54.840 0.124 0.000 0.790 75 L CB -0.198 41.900 42.059 0.065 0.000 0.919 75 L HN 0.465 nan 8.230 nan 0.000 0.443 76 c N -0.274 118.487 118.600 0.269 0.000 2.697 76 c HA 0.138 4.701 4.570 -0.012 0.000 0.267 76 c C 0.876 175.030 174.090 0.106 0.000 1.278 76 c CA -0.741 55.708 56.329 0.199 0.000 1.708 76 c CB -1.380 41.253 42.510 0.206 0.000 1.860 76 c HN 0.582 nan 8.230 nan 0.000 0.589 77 N N 1.931 120.682 118.700 0.085 0.000 2.667 77 N HA -0.180 4.554 4.740 -0.012 0.000 0.263 77 N C -0.649 174.878 175.510 0.028 0.000 1.038 77 N CA 1.559 54.636 53.050 0.044 0.000 0.749 77 N CB -1.273 37.236 38.487 0.037 0.000 0.892 77 N HN 0.784 nan 8.380 nan 0.000 0.546 78 I N -4.591 115.992 120.570 0.023 0.000 2.918 78 I HA 0.617 4.780 4.170 -0.012 0.000 0.301 78 I C -3.021 173.081 176.117 -0.025 0.000 1.312 78 I CA -2.434 58.866 61.300 0.000 0.000 1.007 78 I CB 2.680 40.682 38.000 0.003 0.000 1.281 78 I HN -0.303 nan 8.210 nan 0.000 0.440 79 P HA 0.282 nan 4.420 nan 0.000 0.279 79 P C 0.316 177.528 177.300 -0.146 0.000 1.239 79 P CA -0.399 62.649 63.100 -0.086 0.000 0.789 79 P CB 1.003 32.662 31.700 -0.069 0.000 0.933 80 c N 1.053 119.488 118.600 -0.276 0.000 2.410 80 c HA -0.150 4.413 4.570 -0.012 0.000 0.281 80 c C 2.655 176.488 174.090 -0.428 0.000 1.318 80 c CA 1.855 57.868 56.329 -0.527 0.000 1.776 80 c CB -1.836 39.907 42.510 -1.280 0.000 1.942 80 c HN 0.682 nan 8.230 nan 0.000 0.508 81 S N 1.819 117.358 115.700 -0.269 0.000 2.419 81 S HA -0.089 4.374 4.470 -0.012 0.000 0.233 81 S C 1.911 176.486 174.600 -0.041 0.000 1.016 81 S CA 1.253 59.392 58.200 -0.101 0.000 0.974 81 S CB -0.491 62.678 63.200 -0.051 0.000 0.786 81 S HN 0.657 nan 8.310 nan 0.000 0.492 82 A N 1.777 124.565 122.820 -0.054 0.000 2.070 82 A HA 0.199 4.512 4.320 -0.012 0.000 0.220 82 A C 2.098 179.680 177.584 -0.004 0.000 1.159 82 A CA 1.039 53.062 52.037 -0.023 0.000 0.656 82 A CB -0.737 18.247 19.000 -0.027 0.000 0.800 82 A HN 0.594 nan 8.150 nan 0.000 0.453 83 L N -0.835 120.388 121.223 0.001 0.000 2.599 83 L HA 0.080 4.413 4.340 -0.012 0.000 0.230 83 L C 1.413 178.336 176.870 0.088 0.000 1.141 83 L CA 0.166 55.033 54.840 0.046 0.000 0.877 83 L CB -0.195 41.916 42.059 0.086 0.000 1.009 83 L HN 0.350 nan 8.230 nan 0.000 0.447 84 L N -1.703 119.572 121.223 0.087 0.000 2.640 84 L HA 0.145 4.478 4.340 -0.012 0.000 0.230 84 L C 1.402 178.323 176.870 0.085 0.000 1.123 84 L CA -0.175 54.731 54.840 0.109 0.000 0.900 84 L CB 0.172 42.309 42.059 0.129 0.000 1.146 84 L HN 0.086 nan 8.230 nan 0.000 0.484 85 S N 0.234 115.971 115.700 0.062 0.000 2.569 85 S HA -0.049 4.414 4.470 -0.012 0.000 0.274 85 S C 1.552 176.203 174.600 0.084 0.000 1.353 85 S CA 0.274 58.508 58.200 0.056 0.000 1.023 85 S CB 0.947 64.167 63.200 0.034 0.000 0.876 85 S HN 0.409 nan 8.310 nan 0.000 0.540 86 S N 1.390 117.135 115.700 0.075 0.000 2.481 86 S HA -0.021 4.442 4.470 -0.012 0.000 0.231 86 S C 0.312 175.004 174.600 0.153 0.000 0.996 86 S CA 0.522 58.779 58.200 0.095 0.000 0.942 86 S CB -0.374 62.837 63.200 0.019 0.000 0.768 86 S HN 0.809 nan 8.310 nan 0.000 0.520 87 D N 1.767 122.227 120.400 0.101 0.000 2.313 87 D HA 0.247 4.880 4.640 -0.012 0.000 0.239 87 D C 0.928 177.249 176.300 0.034 0.000 1.142 87 D CA -0.776 53.280 54.000 0.093 0.000 0.847 87 D CB 0.696 41.527 40.800 0.052 0.000 1.082 87 D HN 0.385 nan 8.370 nan 0.000 0.480 88 I N 0.854 121.417 120.570 -0.013 0.000 3.646 88 I HA 0.017 4.180 4.170 -0.012 0.000 0.301 88 I C 1.000 176.917 176.117 -0.334 0.000 1.276 88 I CA -0.146 61.052 61.300 -0.170 0.000 1.254 88 I CB -0.326 37.510 38.000 -0.273 0.000 1.020 88 I HN 0.159 nan 8.210 nan 0.000 0.473 89 T N 1.965 116.308 114.554 -0.351 0.000 2.635 89 T HA -0.245 4.098 4.350 -0.012 0.000 0.267 89 T C 2.178 176.736 174.700 -0.236 0.000 1.040 89 T CA 2.157 64.022 62.100 -0.392 0.000 1.156 89 T CB -0.358 68.415 68.868 -0.159 0.000 0.863 89 T HN 0.648 nan 8.240 nan 0.000 0.430 90 A N 1.226 123.964 122.820 -0.136 0.000 1.908 90 A HA -0.118 4.195 4.320 -0.012 0.000 0.218 90 A C 2.651 180.174 177.584 -0.101 0.000 1.181 90 A CA 2.090 54.073 52.037 -0.090 0.000 0.627 90 A CB -0.959 18.013 19.000 -0.046 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.445 91 S N -0.611 115.022 115.700 -0.111 0.000 2.368 91 S HA -0.121 4.342 4.470 -0.012 0.000 0.225 91 S C 1.904 176.403 174.600 -0.167 0.000 1.030 91 S CA 1.424 59.567 58.200 -0.096 0.000 0.999 91 S CB -0.407 62.745 63.200 -0.079 0.000 0.844 91 S HN 0.354 nan 8.310 nan 0.000 0.459 92 V N 2.592 122.342 119.914 -0.273 0.000 2.358 92 V HA -0.200 3.913 4.120 -0.012 0.000 0.246 92 V C 1.841 177.738 176.094 -0.329 0.000 1.047 92 V CA 1.724 63.803 62.300 -0.368 0.000 1.035 92 V CB -0.937 30.609 31.823 -0.462 0.000 0.658 92 V HN 0.513 nan 8.190 nan 0.000 0.452 93 N N -0.835 117.719 118.700 -0.243 0.000 2.166 93 N HA -0.217 4.516 4.740 -0.012 0.000 0.186 93 N C 1.908 177.328 175.510 -0.150 0.000 1.019 93 N CA 1.508 54.447 53.050 -0.186 0.000 0.856 93 N CB -0.287 38.131 38.487 -0.114 0.000 0.993 93 N HN 0.520 nan 8.380 nan 0.000 0.426 94 c N 0.891 119.419 118.600 -0.120 0.000 2.466 94 c HA 0.146 4.709 4.570 -0.012 0.000 0.278 94 c C 2.890 176.876 174.090 -0.173 0.000 1.288 94 c CA 0.766 57.038 56.329 -0.095 0.000 1.722 94 c CB -1.132 41.358 42.510 -0.035 0.000 2.017 94 c HN 0.464 nan 8.230 nan 0.000 0.488 95 A N 0.439 123.178 122.820 -0.135 0.000 1.940 95 A HA -0.195 4.118 4.320 -0.012 0.000 0.219 95 A C 2.204 179.752 177.584 -0.059 0.000 1.176 95 A CA 1.852 53.889 52.037 -0.000 0.000 0.631 95 A CB -0.591 18.384 19.000 -0.041 0.000 0.814 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.214 120.026 120.400 -0.266 0.000 2.097 96 K HA -0.128 4.185 4.320 -0.012 0.000 0.206 96 K C 2.007 178.595 176.600 -0.020 0.000 1.049 96 K CA 1.531 57.626 56.287 -0.319 0.000 0.933 96 K CB -0.135 32.001 32.500 -0.606 0.000 0.717 96 K HN 0.457 nan 8.250 nan 0.000 0.442 97 K N 0.646 121.002 120.400 -0.073 0.000 2.062 97 K HA -0.042 4.271 4.320 -0.012 0.000 0.205 97 K C 2.147 178.671 176.600 -0.127 0.000 1.051 97 K CA 1.030 57.305 56.287 -0.020 0.000 0.941 97 K CB -0.105 32.407 32.500 0.021 0.000 0.719 97 K HN 0.099 nan 8.250 nan 0.000 0.440 98 I N 0.700 120.999 120.570 -0.451 0.000 2.142 98 I HA -0.262 3.901 4.170 -0.012 0.000 0.240 98 I C 2.390 178.361 176.117 -0.244 0.000 1.078 98 I CA 1.015 61.848 61.300 -0.777 0.000 1.343 98 I CB -0.356 36.935 38.000 -1.181 0.000 1.046 98 I HN -0.035 nan 8.210 nan 0.000 0.405 99 V N 0.085 120.022 119.914 0.038 0.000 2.720 99 V HA -0.209 3.904 4.120 -0.012 0.000 0.256 99 V C 2.141 178.331 176.094 0.160 0.000 1.082 99 V CA 2.120 64.521 62.300 0.169 0.000 1.101 99 V CB -0.130 31.919 31.823 0.377 0.000 0.693 99 V HN 0.383 nan 8.190 nan 0.000 0.479 100 S N -0.720 115.074 115.700 0.156 0.000 2.558 100 S HA -0.011 4.452 4.470 -0.012 0.000 0.217 100 S C 1.297 175.958 174.600 0.101 0.000 0.975 100 S CA 0.581 58.868 58.200 0.145 0.000 0.912 100 S CB -0.099 63.202 63.200 0.169 0.000 0.776 100 S HN 0.679 nan 8.310 nan 0.000 0.526 101 D N 0.847 121.297 120.400 0.084 0.000 2.352 101 D HA 0.175 4.808 4.640 -0.012 0.000 0.232 101 D C 1.423 177.754 176.300 0.053 0.000 1.055 101 D CA 0.861 54.919 54.000 0.098 0.000 0.891 101 D CB -0.215 40.701 40.800 0.194 0.000 0.897 101 D HN 0.446 nan 8.370 nan 0.000 0.529 102 G N 0.061 108.889 108.800 0.047 0.000 2.391 102 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.204 102 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.204 102 G C 0.965 175.883 174.900 0.031 0.000 1.012 102 G CA 0.014 45.134 45.100 0.034 0.000 0.651 102 G HN 0.404 nan 8.290 nan 0.000 0.494 103 N N 1.200 119.909 118.700 0.015 0.000 2.203 103 N HA 0.430 5.163 4.740 -0.012 0.000 0.207 103 N C 1.442 176.975 175.510 0.039 0.000 1.130 103 N CA 0.559 53.622 53.050 0.020 0.000 0.861 103 N CB 0.927 39.405 38.487 -0.016 0.000 1.005 103 N HN 1.102 nan 8.380 nan 0.000 0.507 104 G N 1.964 110.796 108.800 0.053 0.000 2.582 104 G HA2 -0.380 3.573 3.960 -0.012 0.000 0.288 104 G HA3 -0.380 3.573 3.960 -0.012 0.000 0.288 104 G C 0.667 175.460 174.900 -0.177 0.000 1.247 104 G CA 0.158 45.291 45.100 0.055 0.000 0.972 104 G HN 0.184 nan 8.290 nan 0.000 0.557 105 M N 1.550 120.784 119.600 -0.610 0.000 2.659 105 M HA 0.028 4.501 4.480 -0.012 0.000 0.243 105 M C 1.964 178.131 176.300 -0.220 0.000 1.111 105 M CA 0.461 55.235 55.300 -0.877 0.000 1.070 105 M CB -0.366 30.720 32.600 -2.524 0.000 1.525 105 M HN 0.465 nan 8.290 nan 0.000 0.517 106 N N 1.038 119.770 118.700 0.053 0.000 2.519 106 N HA -0.069 4.664 4.740 -0.012 0.000 0.186 106 N C 1.584 177.156 175.510 0.103 0.000 1.062 106 N CA 0.967 54.174 53.050 0.263 0.000 0.910 106 N CB -0.022 38.589 38.487 0.207 0.000 0.958 106 N HN 0.351 nan 8.380 nan 0.000 0.445 107 A N 0.070 122.849 122.820 -0.069 0.000 2.070 107 A HA -0.100 4.213 4.320 -0.012 0.000 0.220 107 A C 0.622 177.984 177.584 -0.369 0.000 1.159 107 A CA 0.499 52.348 52.037 -0.312 0.000 0.656 107 A CB -0.185 18.426 19.000 -0.648 0.000 0.800 107 A HN 0.280 nan 8.150 nan 0.000 0.453 108 W N -0.196 121.091 121.300 -0.022 0.000 2.283 108 W HA 0.353 5.006 4.660 -0.012 0.000 0.317 108 W C 1.058 177.645 176.519 0.114 0.000 1.042 108 W CA -0.833 56.530 57.345 0.030 0.000 1.348 108 W CB 1.147 30.598 29.460 -0.016 0.000 1.216 108 W HN 0.029 nan 8.180 nan 0.000 0.404 109 V N 4.848 124.890 119.914 0.213 0.000 2.392 109 V HA -0.317 3.796 4.120 -0.012 0.000 0.249 109 V C 2.016 178.197 176.094 0.146 0.000 1.059 109 V CA 3.044 65.434 62.300 0.150 0.000 1.051 109 V CB -0.317 31.558 31.823 0.086 0.000 0.658 109 V HN 0.598 nan 8.190 nan 0.000 0.455 110 A N -1.391 121.538 122.820 0.181 0.000 1.969 110 A HA -0.235 4.078 4.320 -0.012 0.000 0.218 110 A C 1.910 179.572 177.584 0.129 0.000 1.169 110 A CA 1.720 53.831 52.037 0.123 0.000 0.635 110 A CB -0.956 18.145 19.000 0.169 0.000 0.810 110 A HN 0.868 nan 8.150 nan 0.000 0.445 111 W N 0.625 121.958 121.300 0.056 0.000 2.378 111 W HA -0.148 4.505 4.660 -0.012 0.000 0.313 111 W C 2.376 178.894 176.519 -0.001 0.000 1.197 111 W CA 1.924 59.265 57.345 -0.006 0.000 1.304 111 W CB -0.259 29.160 29.460 -0.069 0.000 1.148 111 W HN 0.275 nan 8.180 nan 0.000 0.494 112 R N 0.229 120.780 120.500 0.086 0.000 2.091 112 R HA -0.203 4.130 4.340 -0.012 0.000 0.238 112 R C 1.772 177.938 176.300 -0.224 0.000 1.136 112 R CA 2.045 58.068 56.100 -0.127 0.000 0.959 112 R CB -0.569 29.801 30.300 0.117 0.000 0.856 112 R HN 0.180 nan 8.270 nan 0.000 0.437 113 N N -0.213 118.406 118.700 -0.135 0.000 2.415 113 N HA -0.021 4.712 4.740 -0.012 0.000 0.176 113 N C 0.885 176.270 175.510 -0.209 0.000 1.042 113 N CA 0.859 53.820 53.050 -0.149 0.000 0.902 113 N CB 0.320 38.748 38.487 -0.099 0.000 0.986 113 N HN 0.303 nan 8.380 nan 0.000 0.447 114 R N -1.627 118.721 120.500 -0.252 0.000 2.517 114 R HA 0.328 4.661 4.340 -0.012 0.000 0.265 114 R C 0.943 177.135 176.300 -0.181 0.000 0.921 114 R CA 0.019 55.940 56.100 -0.299 0.000 1.054 114 R CB 0.475 30.406 30.300 -0.616 0.000 1.340 114 R HN 0.107 nan 8.270 nan 0.000 0.551 115 c N 0.571 118.996 118.600 -0.292 0.000 2.478 115 c HA 0.190 4.753 4.570 -0.012 0.000 0.397 115 c C 1.018 174.811 174.090 -0.495 0.000 1.360 115 c CA -0.454 55.702 56.329 -0.288 0.000 2.191 115 c CB 0.073 42.403 42.510 -0.299 0.000 2.654 115 c HN 0.263 nan 8.230 nan 0.000 0.548 116 K N 1.376 121.173 120.400 -1.006 0.000 2.491 116 K HA 0.272 4.585 4.320 -0.012 0.000 0.279 116 K C 1.116 177.493 176.600 -0.371 0.000 1.026 116 K CA 1.273 57.001 56.287 -0.932 0.000 1.070 116 K CB -0.230 31.578 32.500 -1.153 0.000 0.887 116 K HN 0.677 nan 8.250 nan 0.000 0.481 117 G N 2.593 111.278 108.800 -0.192 0.000 2.148 117 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.254 117 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.254 117 G C 0.137 175.008 174.900 -0.048 0.000 0.981 117 G CA 0.751 45.800 45.100 -0.086 0.000 0.670 117 G HN 0.845 nan 8.290 nan 0.000 0.528 118 T N -2.870 111.667 114.554 -0.029 0.000 2.937 118 T HA 0.566 4.909 4.350 -0.012 0.000 0.283 118 T C -0.144 174.599 174.700 0.072 0.000 1.012 118 T CA 0.130 62.247 62.100 0.027 0.000 0.997 118 T CB 2.119 71.027 68.868 0.067 0.000 1.136 118 T HN 0.108 nan 8.240 nan 0.000 0.551 119 D N 0.991 121.438 120.400 0.077 0.000 2.508 119 D HA 0.193 4.826 4.640 -0.012 0.000 0.224 119 D C 1.593 177.980 176.300 0.145 0.000 1.171 119 D CA -0.322 53.727 54.000 0.081 0.000 1.006 119 D CB -0.240 40.581 40.800 0.035 0.000 1.073 119 D HN 0.530 nan 8.370 nan 0.000 0.513 120 V N 1.763 121.808 119.914 0.218 0.000 2.867 120 V HA -0.255 3.858 4.120 -0.012 0.000 0.260 120 V C 2.028 178.319 176.094 0.328 0.000 1.099 120 V CA 1.665 64.195 62.300 0.383 0.000 1.122 120 V CB -1.043 30.976 31.823 0.327 0.000 0.708 120 V HN 0.528 nan 8.190 nan 0.000 0.490 121 Q N 2.583 122.491 119.800 0.181 0.000 2.226 121 Q HA 0.016 4.349 4.340 -0.012 0.000 0.204 121 Q C 1.998 178.052 176.000 0.091 0.000 0.975 121 Q CA 2.268 58.152 55.803 0.135 0.000 0.866 121 Q CB -1.107 27.683 28.738 0.086 0.000 0.915 121 Q HN 0.604 nan 8.270 nan 0.000 0.440 122 A N 0.113 122.941 122.820 0.014 0.000 2.024 122 A HA -0.113 4.200 4.320 -0.012 0.000 0.220 122 A C 1.522 178.999 177.584 -0.178 0.000 1.164 122 A CA 1.092 53.051 52.037 -0.129 0.000 0.643 122 A CB -1.167 17.680 19.000 -0.256 0.000 0.806 122 A HN 0.658 nan 8.150 nan 0.000 0.451 123 W N 0.092 121.428 121.300 0.060 0.000 2.525 123 W HA 0.058 4.710 4.660 -0.014 0.000 0.259 123 W C 1.542 178.093 176.519 0.053 0.000 1.253 123 W CA 0.899 58.283 57.345 0.066 0.000 1.262 123 W CB -0.132 29.376 29.460 0.080 0.000 1.122 123 W HN 0.510 nan 8.180 nan 0.000 0.607 124 I N -0.613 120.078 120.570 0.202 0.000 4.009 124 I HA 0.313 4.476 4.170 -0.012 0.000 0.331 124 I C 0.946 177.105 176.117 0.071 0.000 1.462 124 I CA -0.700 60.680 61.300 0.133 0.000 1.117 124 I CB -0.544 37.533 38.000 0.128 0.000 1.091 124 I HN -0.235 nan 8.210 nan 0.000 0.410 125 R N 1.566 122.091 120.500 0.041 0.000 2.623 125 R HA 0.341 4.674 4.340 -0.012 0.000 0.271 125 R C 0.958 177.266 176.300 0.013 0.000 1.043 125 R CA 0.704 56.811 56.100 0.012 0.000 1.083 125 R CB 0.130 30.417 30.300 -0.022 0.000 0.974 125 R HN 0.388 nan 8.270 nan 0.000 0.436 126 G N 1.660 110.467 108.800 0.011 0.000 2.220 126 G HA2 -0.344 3.609 3.960 -0.012 0.000 0.269 126 G HA3 -0.344 3.609 3.960 -0.012 0.000 0.269 126 G C 0.097 175.006 174.900 0.014 0.000 0.977 126 G CA 0.320 45.426 45.100 0.010 0.000 0.634 126 G HN 0.758 nan 8.290 nan 0.000 0.539 127 c N 0.532 119.145 118.600 0.021 0.000 2.536 127 c HA 0.615 5.178 4.570 -0.012 0.000 0.396 127 c C 1.157 175.257 174.090 0.016 0.000 1.279 127 c CA -0.700 55.641 56.329 0.021 0.000 2.148 127 c CB 0.830 43.357 42.510 0.028 0.000 2.584 127 c HN 0.564 nan 8.230 nan 0.000 0.579 128 R N 2.653 123.160 120.500 0.012 0.000 2.220 128 R HA 0.579 4.912 4.340 -0.012 0.000 0.340 128 R C -0.822 175.482 176.300 0.008 0.000 1.076 128 R CA -0.015 56.090 56.100 0.008 0.000 0.920 128 R CB -0.060 30.243 30.300 0.005 0.000 1.062 128 R HN 0.727 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.845 54.840 0.008 0.000 0.813 129 L CB 0.000 42.068 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502