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 1lzc_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 0.000 176.589 176.600 -0.019 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 1 K CB 0.000 32.349 32.500 -0.252 0.000 1.064 2 V N 5.205 125.103 119.914 -0.027 0.000 2.333 2 V HA 0.439 4.552 4.120 -0.011 0.000 0.274 2 V C -0.341 175.790 176.094 0.062 0.000 1.028 2 V CA -0.498 61.860 62.300 0.096 0.000 0.851 2 V CB 0.333 32.218 31.823 0.103 0.000 1.000 2 V HN 0.550 nan 8.190 nan 0.000 0.456 3 F N 2.451 122.429 119.950 0.048 0.000 2.380 3 F HA 0.621 5.150 4.527 0.004 0.000 0.325 3 F C 1.247 176.986 175.800 -0.101 0.000 1.136 3 F CA 0.289 58.251 58.000 -0.063 0.000 1.171 3 F CB 0.872 39.773 39.000 -0.165 0.000 1.230 3 F HN 0.536 nan 8.300 nan 0.000 0.554 4 G N 1.031 109.879 108.800 0.081 0.000 2.476 4 G HA2 0.258 4.212 3.960 -0.011 0.000 0.286 4 G HA3 0.258 4.212 3.960 -0.011 0.000 0.286 4 G C 0.690 175.468 174.900 -0.202 0.000 1.177 4 G CA -0.588 44.514 45.100 0.003 0.000 0.870 4 G HN 0.755 nan 8.290 nan 0.000 0.528 5 R N 0.067 120.455 120.500 -0.185 0.000 2.097 5 R HA -0.153 4.181 4.340 -0.011 0.000 0.236 5 R C 2.328 178.525 176.300 -0.171 0.000 1.135 5 R CA 2.340 58.284 56.100 -0.261 0.000 0.934 5 R CB -0.659 29.708 30.300 0.113 0.000 0.846 5 R HN 0.541 nan 8.270 nan 0.000 0.431 6 c N 0.428 118.996 118.600 -0.052 0.000 2.450 6 c HA -0.004 4.559 4.570 -0.011 0.000 0.279 6 c C 2.514 176.586 174.090 -0.030 0.000 1.335 6 c CA 0.578 56.892 56.329 -0.025 0.000 1.749 6 c CB -0.741 41.771 42.510 0.004 0.000 1.963 6 c HN 0.656 nan 8.230 nan 0.000 0.501 7 E N 0.793 120.986 120.200 -0.010 0.000 2.051 7 E HA -0.242 4.101 4.350 -0.011 0.000 0.192 7 E C 2.068 178.692 176.600 0.041 0.000 0.991 7 E CA 1.179 57.618 56.400 0.065 0.000 0.799 7 E CB -0.193 29.599 29.700 0.153 0.000 0.748 7 E HN 0.503 nan 8.360 nan 0.000 0.449 8 L N 1.092 122.251 121.223 -0.106 0.000 1.989 8 L HA -0.136 4.197 4.340 -0.011 0.000 0.211 8 L C 2.373 179.076 176.870 -0.279 0.000 1.071 8 L CA 2.368 56.955 54.840 -0.422 0.000 0.749 8 L CB -0.877 40.770 42.059 -0.686 0.000 0.890 8 L HN 0.190 nan 8.230 nan 0.000 0.431 9 A N -0.374 122.339 122.820 -0.179 0.000 1.927 9 A HA -0.253 4.060 4.320 -0.011 0.000 0.220 9 A C 2.454 179.995 177.584 -0.071 0.000 1.185 9 A CA 2.441 54.425 52.037 -0.089 0.000 0.639 9 A CB -1.350 17.634 19.000 -0.027 0.000 0.820 9 A HN 0.649 nan 8.150 nan 0.000 0.451 10 A N -0.504 122.282 122.820 -0.056 0.000 1.898 10 A HA 0.206 4.519 4.320 -0.011 0.000 0.216 10 A C 2.521 180.074 177.584 -0.052 0.000 1.181 10 A CA 2.065 54.078 52.037 -0.039 0.000 0.620 10 A CB -1.011 17.980 19.000 -0.015 0.000 0.819 10 A HN 1.120 nan 8.150 nan 0.000 0.442 11 A N -0.716 122.073 122.820 -0.051 0.000 1.902 11 A HA -0.092 4.221 4.320 -0.011 0.000 0.217 11 A C 2.266 179.841 177.584 -0.016 0.000 1.181 11 A CA 1.772 53.800 52.037 -0.015 0.000 0.623 11 A CB -0.504 18.476 19.000 -0.033 0.000 0.818 11 A HN 0.521 nan 8.150 nan 0.000 0.443 12 M N -1.071 118.457 119.600 -0.120 0.000 2.132 12 M HA -0.141 4.332 4.480 -0.011 0.000 0.263 12 M C 2.295 178.516 176.300 -0.131 0.000 1.065 12 M CA 1.995 57.197 55.300 -0.164 0.000 1.122 12 M CB -0.240 32.232 32.600 -0.214 0.000 1.365 12 M HN 0.465 nan 8.290 nan 0.000 0.411 13 K N 0.305 120.649 120.400 -0.093 0.000 2.002 13 K HA -0.210 4.104 4.320 -0.011 0.000 0.209 13 K C 2.107 178.654 176.600 -0.088 0.000 1.048 13 K CA 1.543 57.788 56.287 -0.070 0.000 0.930 13 K CB -0.152 32.323 32.500 -0.042 0.000 0.714 13 K HN 0.125 nan 8.250 nan 0.000 0.438 14 R N -0.186 120.244 120.500 -0.116 0.000 2.103 14 R HA -0.182 4.151 4.340 -0.011 0.000 0.242 14 R C 1.291 177.432 176.300 -0.265 0.000 1.142 14 R CA 2.096 58.078 56.100 -0.196 0.000 0.960 14 R CB -0.273 29.872 30.300 -0.257 0.000 0.858 14 R HN 0.432 nan 8.270 nan 0.000 0.439 15 H N -1.521 117.470 119.070 -0.131 0.000 2.547 15 H HA 0.164 4.712 4.556 -0.013 0.000 0.274 15 H C 0.790 176.002 175.328 -0.193 0.000 1.024 15 H CA 0.496 56.446 56.048 -0.164 0.000 1.155 15 H CB 0.506 30.147 29.762 -0.202 0.000 1.344 15 H HN 0.599 nan 8.280 nan 0.000 0.598 16 G N 0.542 109.293 108.800 -0.080 0.000 2.160 16 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.251 16 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.251 16 G C 0.851 175.685 174.900 -0.111 0.000 1.008 16 G CA 0.391 45.450 45.100 -0.068 0.000 0.724 16 G HN 0.456 nan 8.290 nan 0.000 0.514 17 L N -0.286 120.797 121.223 -0.233 0.000 2.446 17 L HA 0.149 4.482 4.340 -0.011 0.000 0.219 17 L C 1.276 178.077 176.870 -0.115 0.000 1.116 17 L CA 0.252 54.839 54.840 -0.422 0.000 0.844 17 L CB -0.030 41.473 42.059 -0.926 0.000 0.970 17 L HN 0.259 nan 8.230 nan 0.000 0.457 18 D N 1.258 121.658 120.400 0.000 0.000 2.412 18 D HA -0.052 4.581 4.640 -0.011 0.000 0.257 18 D C 0.409 176.808 176.300 0.165 0.000 1.217 18 D CA 0.572 54.642 54.000 0.118 0.000 0.897 18 D CB 0.089 40.934 40.800 0.076 0.000 1.132 18 D HN 0.123 nan 8.370 nan 0.000 0.493 19 N N 1.713 120.563 118.700 0.249 0.000 2.782 19 N HA -0.307 4.426 4.740 -0.011 0.000 0.251 19 N C -0.884 174.771 175.510 0.243 0.000 1.101 19 N CA 0.341 53.517 53.050 0.211 0.000 0.764 19 N CB -1.636 36.915 38.487 0.107 0.000 1.122 19 N HN 0.481 nan 8.380 nan 0.000 0.561 20 Y N 1.843 122.289 120.300 0.243 0.000 2.569 20 Y HA 0.113 4.657 4.550 -0.010 0.000 0.332 20 Y C 0.924 177.021 175.900 0.329 0.000 1.120 20 Y CA 0.104 58.322 58.100 0.196 0.000 1.416 20 Y CB 0.381 38.871 38.460 0.050 0.000 1.210 20 Y HN 0.054 nan 8.280 nan 0.000 0.528 21 R N 4.085 124.448 120.500 -0.228 0.000 3.531 21 R HA -0.192 4.141 4.340 -0.011 0.000 0.280 21 R C 0.907 177.197 176.300 -0.016 0.000 1.130 21 R CA 0.902 56.959 56.100 -0.073 0.000 0.757 21 R CB -2.202 28.177 30.300 0.132 0.000 1.218 21 R HN 1.423 nan 8.270 nan 0.000 0.454 22 G N -1.063 107.703 108.800 -0.057 0.000 2.153 22 G HA2 -0.374 3.579 3.960 -0.011 0.000 0.252 22 G HA3 -0.374 3.579 3.960 -0.011 0.000 0.252 22 G C -0.287 174.467 174.900 -0.244 0.000 0.994 22 G CA 0.655 45.660 45.100 -0.158 0.000 0.698 22 G HN 0.410 nan 8.290 nan 0.000 0.521 23 Y N 1.969 122.332 120.300 0.106 0.000 2.434 23 Y HA 0.521 5.065 4.550 -0.011 0.000 0.341 23 Y C 1.176 177.193 175.900 0.194 0.000 0.965 23 Y CA -0.395 57.734 58.100 0.050 0.000 1.205 23 Y CB 1.097 39.439 38.460 -0.197 0.000 1.121 23 Y HN 0.390 nan 8.280 nan 0.000 0.507 24 S N 2.337 118.175 115.700 0.229 0.000 2.573 24 S HA -0.036 4.427 4.470 -0.011 0.000 0.277 24 S C 1.209 175.996 174.600 0.312 0.000 1.346 24 S CA -0.692 57.643 58.200 0.225 0.000 1.034 24 S CB 0.754 64.045 63.200 0.152 0.000 0.879 24 S HN 0.764 nan 8.310 nan 0.000 0.528 25 L N 3.226 124.622 121.223 0.289 0.000 2.081 25 L HA 0.044 4.377 4.340 -0.011 0.000 0.212 25 L C 2.472 179.500 176.870 0.263 0.000 1.080 25 L CA 2.460 57.480 54.840 0.300 0.000 0.754 25 L CB -1.464 40.695 42.059 0.167 0.000 0.893 25 L HN 1.024 nan 8.230 nan 0.000 0.433 26 G N -1.059 107.878 108.800 0.229 0.000 2.450 26 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.220 26 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.220 26 G C 1.495 176.511 174.900 0.194 0.000 1.130 26 G CA 0.807 46.064 45.100 0.262 0.000 0.760 26 G HN 0.467 nan 8.290 nan 0.000 0.557 27 N N 0.329 119.118 118.700 0.149 0.000 2.069 27 N HA -0.127 4.606 4.740 -0.011 0.000 0.191 27 N C 2.003 177.405 175.510 -0.181 0.000 1.031 27 N CA 1.362 54.437 53.050 0.042 0.000 0.852 27 N CB -0.322 38.139 38.487 -0.044 0.000 1.018 27 N HN 0.607 nan 8.380 nan 0.000 0.423 28 W N 1.151 122.387 121.300 -0.107 0.000 2.381 28 W HA -0.033 4.620 4.660 -0.011 0.000 0.301 28 W C 2.380 178.759 176.519 -0.233 0.000 1.205 28 W CA 0.047 57.235 57.345 -0.262 0.000 1.285 28 W CB -0.761 28.549 29.460 -0.250 0.000 1.133 28 W HN -0.190 nan 8.180 nan 0.000 0.521 29 V N -0.341 119.607 119.914 0.056 0.000 2.358 29 V HA -0.328 3.785 4.120 -0.011 0.000 0.246 29 V C 2.181 178.109 176.094 -0.277 0.000 1.047 29 V CA 1.741 64.032 62.300 -0.015 0.000 1.035 29 V CB -1.181 30.692 31.823 0.084 0.000 0.658 29 V HN 0.440 nan 8.190 nan 0.000 0.452 30 c N 0.377 118.654 118.600 -0.538 0.000 2.429 30 c HA -0.080 4.484 4.570 -0.011 0.000 0.277 30 c C 3.099 176.899 174.090 -0.483 0.000 1.262 30 c CA 0.825 56.537 56.329 -1.029 0.000 1.733 30 c CB -1.199 40.844 42.510 -0.778 0.000 2.010 30 c HN 0.581 nan 8.230 nan 0.000 0.483 31 A N 0.623 123.322 122.820 -0.202 0.000 1.883 31 A HA 0.035 4.348 4.320 -0.011 0.000 0.217 31 A C 2.519 180.002 177.584 -0.167 0.000 1.186 31 A CA 2.527 54.489 52.037 -0.125 0.000 0.624 31 A CB -1.339 17.446 19.000 -0.359 0.000 0.822 31 A HN 0.881 nan 8.150 nan 0.000 0.444 32 A N -0.014 122.704 122.820 -0.170 0.000 1.883 32 A HA -0.225 4.088 4.320 -0.011 0.000 0.217 32 A C 2.076 179.526 177.584 -0.223 0.000 1.186 32 A CA 2.655 54.652 52.037 -0.067 0.000 0.624 32 A CB -0.531 18.524 19.000 0.092 0.000 0.822 32 A HN 0.525 nan 8.150 nan 0.000 0.444 33 K N -0.644 119.423 120.400 -0.555 0.000 2.020 33 K HA -0.160 4.153 4.320 -0.011 0.000 0.212 33 K C 1.364 177.451 176.600 -0.855 0.000 1.050 33 K CA 2.168 57.697 56.287 -1.264 0.000 0.929 33 K CB -0.685 30.827 32.500 -1.647 0.000 0.714 33 K HN 0.370 nan 8.250 nan 0.000 0.443 34 F N 1.097 120.850 119.950 -0.328 0.000 2.456 34 F HA 0.096 4.617 4.527 -0.009 0.000 0.298 34 F C 2.152 177.898 175.800 -0.091 0.000 1.104 34 F CA 0.628 58.523 58.000 -0.175 0.000 1.435 34 F CB -0.177 38.746 39.000 -0.129 0.000 1.078 34 F HN 0.101 nan 8.300 nan 0.000 0.546 35 E N -0.166 120.074 120.200 0.066 0.000 2.051 35 E HA -0.063 4.280 4.350 -0.011 0.000 0.189 35 E C 1.923 178.558 176.600 0.059 0.000 0.979 35 E CA 1.666 58.127 56.400 0.101 0.000 0.803 35 E CB -0.318 29.463 29.700 0.135 0.000 0.761 35 E HN 0.392 nan 8.360 nan 0.000 0.451 36 S N -0.797 114.905 115.700 0.002 0.000 2.787 36 S HA 0.123 4.587 4.470 -0.011 0.000 0.255 36 S C 0.398 174.977 174.600 -0.036 0.000 1.051 36 S CA 0.150 58.358 58.200 0.014 0.000 1.124 36 S CB 0.230 63.468 63.200 0.064 0.000 1.104 36 S HN 0.080 nan 8.310 nan 0.000 0.623 37 N N 1.199 119.788 118.700 -0.185 0.000 2.747 37 N HA -0.223 4.510 4.740 -0.011 0.000 0.249 37 N C -0.451 174.955 175.510 -0.173 0.000 1.107 37 N CA 0.942 53.800 53.050 -0.319 0.000 0.707 37 N CB -2.321 36.085 38.487 -0.134 0.000 1.054 37 N HN 0.594 nan 8.380 nan 0.000 0.555 38 F N -3.807 116.138 119.950 -0.007 0.000 2.988 38 F HA -0.251 4.269 4.527 -0.012 0.000 0.287 38 F C 0.703 176.583 175.800 0.133 0.000 0.781 38 F CA 0.628 58.657 58.000 0.049 0.000 1.221 38 F CB -2.147 36.898 39.000 0.076 0.000 1.392 38 F HN 0.395 nan 8.300 nan 0.000 0.425 39 N N 0.884 119.731 118.700 0.246 0.000 2.457 39 N HA 0.303 5.037 4.740 -0.011 0.000 0.250 39 N C 1.193 176.808 175.510 0.175 0.000 0.982 39 N CA 0.589 53.751 53.050 0.187 0.000 0.941 39 N CB 1.222 39.778 38.487 0.115 0.000 1.120 39 N HN 0.215 nan 8.380 nan 0.000 0.505 40 T N 0.799 115.472 114.554 0.199 0.000 2.929 40 T HA -0.137 4.206 4.350 -0.011 0.000 0.271 40 T C 0.935 175.716 174.700 0.134 0.000 1.085 40 T CA 1.227 63.433 62.100 0.176 0.000 1.125 40 T CB -0.081 68.905 68.868 0.198 0.000 0.874 40 T HN 0.591 nan 8.240 nan 0.000 0.494 41 Q N 0.820 120.686 119.800 0.111 0.000 2.360 41 Q HA 0.474 4.807 4.340 -0.011 0.000 0.202 41 Q C 0.879 176.930 176.000 0.084 0.000 0.915 41 Q CA -0.152 55.709 55.803 0.096 0.000 0.943 41 Q CB 0.138 28.920 28.738 0.073 0.000 1.064 41 Q HN 0.695 nan 8.270 nan 0.000 0.511 42 A N 1.948 124.817 122.820 0.081 0.000 2.511 42 A HA 0.264 4.578 4.320 -0.011 0.000 0.242 42 A C 0.436 178.031 177.584 0.018 0.000 1.069 42 A CA 0.405 52.472 52.037 0.050 0.000 0.763 42 A CB 0.129 19.162 19.000 0.054 0.000 1.001 42 A HN 0.243 nan 8.150 nan 0.000 0.498 43 T N 0.413 114.944 114.554 -0.037 0.000 2.933 43 T HA 0.690 5.033 4.350 -0.011 0.000 0.305 43 T C -1.036 173.587 174.700 -0.128 0.000 1.092 43 T CA -1.064 60.940 62.100 -0.160 0.000 1.008 43 T CB 1.507 70.249 68.868 -0.209 0.000 1.102 43 T HN 0.603 nan 8.240 nan 0.000 0.469 44 N N 1.016 119.615 118.700 -0.168 0.000 2.324 44 N HA 0.427 5.160 4.740 -0.011 0.000 0.285 44 N C -1.306 174.139 175.510 -0.108 0.000 1.076 44 N CA -0.755 52.239 53.050 -0.094 0.000 0.864 44 N CB 3.030 41.492 38.487 -0.041 0.000 1.632 44 N HN 0.624 nan 8.380 nan 0.000 0.478 45 R N 1.035 121.493 120.500 -0.070 0.000 2.404 45 R HA 0.362 4.695 4.340 -0.011 0.000 0.291 45 R C -0.574 175.712 176.300 -0.024 0.000 1.025 45 R CA -0.183 55.886 56.100 -0.052 0.000 0.991 45 R CB 0.398 30.677 30.300 -0.036 0.000 1.053 45 R HN 0.571 nan 8.270 nan 0.000 0.479 46 N N -0.168 118.525 118.700 -0.013 0.000 2.472 46 N HA 0.151 4.884 4.740 -0.011 0.000 0.289 46 N C 0.481 175.990 175.510 -0.002 0.000 1.156 46 N CA -0.263 52.788 53.050 0.002 0.000 0.940 46 N CB 1.529 40.026 38.487 0.016 0.000 1.200 46 N HN 0.750 nan 8.380 nan 0.000 0.511 47 T N -2.661 111.894 114.554 0.001 0.000 2.881 47 T HA -0.202 4.141 4.350 -0.011 0.000 0.270 47 T C 1.057 175.753 174.700 -0.008 0.000 1.068 47 T CA 1.320 63.419 62.100 -0.002 0.000 1.131 47 T CB -0.394 68.475 68.868 0.001 0.000 0.871 47 T HN 0.688 nan 8.240 nan 0.000 0.479 48 D N 1.003 121.397 120.400 -0.010 0.000 2.363 48 D HA 0.218 4.851 4.640 -0.011 0.000 0.226 48 D C 1.681 177.963 176.300 -0.029 0.000 1.020 48 D CA 0.651 54.637 54.000 -0.024 0.000 0.892 48 D CB -0.802 39.977 40.800 -0.035 0.000 0.900 48 D HN 0.642 nan 8.370 nan 0.000 0.531 49 G N -0.052 108.737 108.800 -0.019 0.000 2.241 49 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.244 49 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.244 49 G C 0.503 175.397 174.900 -0.010 0.000 0.998 49 G CA 0.434 45.524 45.100 -0.017 0.000 0.621 49 G HN 0.860 nan 8.290 nan 0.000 0.519 50 S N -0.238 115.455 115.700 -0.013 0.000 2.624 50 S HA 0.717 5.180 4.470 -0.011 0.000 0.263 50 S C 0.022 174.637 174.600 0.024 0.000 1.287 50 S CA 0.866 59.072 58.200 0.010 0.000 0.990 50 S CB 1.932 65.127 63.200 -0.008 0.000 0.950 50 S HN 0.778 nan 8.310 nan 0.000 0.561 51 T N 1.297 115.890 114.554 0.065 0.000 2.909 51 T HA 0.464 4.807 4.350 -0.011 0.000 0.299 51 T C -1.643 173.001 174.700 -0.093 0.000 1.073 51 T CA -0.783 61.273 62.100 -0.073 0.000 0.999 51 T CB 1.423 70.175 68.868 -0.193 0.000 1.098 51 T HN 0.670 nan 8.240 nan 0.000 0.477 52 D N 1.530 121.805 120.400 -0.209 0.000 2.168 52 D HA 0.412 5.045 4.640 -0.011 0.000 0.246 52 D C -0.998 175.140 176.300 -0.270 0.000 1.050 52 D CA -0.132 53.835 54.000 -0.055 0.000 0.857 52 D CB 1.560 42.376 40.800 0.027 0.000 1.169 52 D HN 0.430 nan 8.370 nan 0.000 0.453 53 Y N 0.074 120.437 120.300 0.105 0.000 2.425 53 Y HA 0.483 5.025 4.550 -0.013 0.000 0.344 53 Y C 1.062 177.020 175.900 0.096 0.000 0.969 53 Y CA -0.268 57.886 58.100 0.091 0.000 1.052 53 Y CB 2.278 40.789 38.460 0.085 0.000 1.215 53 Y HN 0.688 nan 8.280 nan 0.000 0.451 54 G N 1.891 110.825 108.800 0.224 0.000 2.693 54 G HA2 -0.301 3.652 3.960 -0.011 0.000 0.226 54 G HA3 -0.301 3.652 3.960 -0.011 0.000 0.226 54 G C 0.629 175.613 174.900 0.140 0.000 1.354 54 G CA -0.045 45.159 45.100 0.173 0.000 0.873 54 G HN 0.865 nan 8.290 nan 0.000 0.562 55 I N -0.236 120.407 120.570 0.121 0.000 2.423 55 I HA -0.024 4.139 4.170 -0.011 0.000 0.254 55 I C 1.945 178.111 176.117 0.083 0.000 1.151 55 I CA 1.607 62.965 61.300 0.098 0.000 1.421 55 I CB -0.127 37.912 38.000 0.065 0.000 1.079 55 I HN 0.364 nan 8.210 nan 0.000 0.431 56 L N 0.348 121.642 121.223 0.118 0.000 2.857 56 L HA 0.190 4.523 4.340 -0.011 0.000 0.249 56 L C 0.027 177.124 176.870 0.378 0.000 1.172 56 L CA -0.213 54.745 54.840 0.197 0.000 0.980 56 L CB 0.214 42.357 42.059 0.140 0.000 1.299 56 L HN 0.149 nan 8.230 nan 0.000 0.535 57 Q N 1.365 121.318 119.800 0.256 0.000 2.437 57 Q HA -0.185 4.148 4.340 -0.011 0.000 0.354 57 Q C -0.205 175.943 176.000 0.245 0.000 1.402 57 Q CA 1.030 56.969 55.803 0.227 0.000 1.020 57 Q CB -1.473 27.385 28.738 0.199 0.000 1.220 57 Q HN 0.508 nan 8.270 nan 0.000 0.368 58 I N 1.308 122.038 120.570 0.266 0.000 2.396 58 I HA 0.060 4.224 4.170 -0.011 0.000 0.289 58 I C 1.248 177.579 176.117 0.358 0.000 1.056 58 I CA -0.079 61.367 61.300 0.244 0.000 1.365 58 I CB 0.570 38.685 38.000 0.192 0.000 1.407 58 I HN 0.165 nan 8.210 nan 0.000 0.509 59 N N 4.458 123.395 118.700 0.396 0.000 2.470 59 N HA -0.023 4.711 4.740 -0.011 0.000 0.268 59 N C 1.111 176.852 175.510 0.386 0.000 1.136 59 N CA -0.013 53.268 53.050 0.385 0.000 0.961 59 N CB 1.175 39.887 38.487 0.375 0.000 1.067 59 N HN 0.714 nan 8.380 nan 0.000 0.468 60 S N 3.466 119.350 115.700 0.307 0.000 2.507 60 S HA -0.129 4.334 4.470 -0.011 0.000 0.235 60 S C 1.728 176.337 174.600 0.015 0.000 0.988 60 S CA 0.325 58.641 58.200 0.193 0.000 0.944 60 S CB 0.023 63.374 63.200 0.251 0.000 0.762 60 S HN 0.639 nan 8.310 nan 0.000 0.526 61 R N 0.443 120.907 120.500 -0.060 0.000 2.120 61 R HA -0.004 4.330 4.340 -0.011 0.000 0.234 61 R C 0.928 176.825 176.300 -0.672 0.000 1.123 61 R CA 1.783 57.648 56.100 -0.393 0.000 0.975 61 R CB -0.518 29.481 30.300 -0.502 0.000 0.866 61 R HN 0.691 nan 8.270 nan 0.000 0.446 62 W N -3.761 117.350 121.300 -0.315 0.000 2.974 62 W HA 0.281 4.934 4.660 -0.012 0.000 0.250 62 W C 1.092 177.184 176.519 -0.712 0.000 1.074 62 W CA -0.656 56.285 57.345 -0.673 0.000 1.410 62 W CB -0.205 28.445 29.460 -1.350 0.000 0.846 62 W HN -0.030 nan 8.180 nan 0.000 0.680 63 W N 0.233 121.666 121.300 0.222 0.000 2.993 63 W HA 0.309 4.963 4.660 -0.011 0.000 0.290 63 W C 0.751 177.303 176.519 0.056 0.000 1.203 63 W CA -0.044 57.375 57.345 0.123 0.000 1.582 63 W CB 0.096 29.617 29.460 0.103 0.000 1.033 63 W HN -0.278 nan 8.180 nan 0.000 0.594 64 c N -0.800 117.923 118.600 0.204 0.000 3.241 64 c HA 0.678 5.241 4.570 -0.011 0.000 0.312 64 c C -0.778 173.314 174.090 0.004 0.000 1.350 64 c CA -1.309 55.065 56.329 0.074 0.000 1.415 64 c CB 1.090 43.613 42.510 0.022 0.000 1.770 64 c HN 0.145 nan 8.230 nan 0.000 0.466 65 N N 0.763 119.440 118.700 -0.040 0.000 2.424 65 N HA 0.521 5.254 4.740 -0.011 0.000 0.271 65 N C -0.088 175.372 175.510 -0.084 0.000 0.985 65 N CA -0.079 52.942 53.050 -0.048 0.000 0.921 65 N CB 1.149 39.615 38.487 -0.035 0.000 1.149 65 N HN 0.863 nan 8.380 nan 0.000 0.492 66 D N 2.235 122.602 120.400 -0.055 0.000 2.503 66 D HA 0.176 4.809 4.640 -0.011 0.000 0.218 66 D C 0.952 177.252 176.300 0.001 0.000 1.183 66 D CA 0.061 54.036 54.000 -0.041 0.000 0.827 66 D CB -0.449 40.364 40.800 0.022 0.000 1.034 66 D HN 0.700 nan 8.370 nan 0.000 0.510 67 G N 2.261 111.056 108.800 -0.010 0.000 2.212 67 G HA2 -0.385 3.569 3.960 -0.011 0.000 0.267 67 G HA3 -0.385 3.569 3.960 -0.011 0.000 0.267 67 G C 0.727 175.628 174.900 0.001 0.000 1.002 67 G CA 0.757 45.852 45.100 -0.007 0.000 0.729 67 G HN 0.693 nan 8.290 nan 0.000 0.517 68 R N -1.825 118.681 120.500 0.010 0.000 2.582 68 R HA 0.396 4.729 4.340 -0.011 0.000 0.453 68 R C -0.193 176.110 176.300 0.005 0.000 0.969 68 R CA 0.202 56.310 56.100 0.012 0.000 1.113 68 R CB -0.108 30.209 30.300 0.029 0.000 1.507 68 R HN 0.121 nan 8.270 nan 0.000 0.587 69 T N 2.186 116.733 114.554 -0.011 0.000 3.401 69 T HA 0.324 4.667 4.350 -0.011 0.000 0.341 69 T C -2.641 172.020 174.700 -0.065 0.000 1.674 69 T CA -1.396 60.683 62.100 -0.035 0.000 1.600 69 T CB 1.283 70.129 68.868 -0.038 0.000 0.974 69 T HN 0.005 nan 8.240 nan 0.000 0.672 70 P HA 0.132 nan 4.420 nan 0.000 0.257 70 P C 1.043 178.289 177.300 -0.090 0.000 1.162 70 P CA 1.198 64.260 63.100 -0.063 0.000 0.762 70 P CB 0.082 31.752 31.700 -0.051 0.000 0.753 71 G N 2.252 110.997 108.800 -0.091 0.000 2.295 71 G HA2 -0.179 3.774 3.960 -0.011 0.000 0.287 71 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.287 71 G C 0.261 175.058 174.900 -0.172 0.000 1.055 71 G CA 0.240 45.272 45.100 -0.113 0.000 0.922 71 G HN 0.736 nan 8.290 nan 0.000 0.503 72 S N -1.300 114.293 115.700 -0.178 0.000 2.747 72 S HA 0.894 5.357 4.470 -0.011 0.000 0.300 72 S C 0.354 174.821 174.600 -0.221 0.000 1.121 72 S CA -1.004 57.036 58.200 -0.266 0.000 0.995 72 S CB 2.029 65.090 63.200 -0.231 0.000 1.113 72 S HN 0.575 nan 8.310 nan 0.000 0.547 73 R N 0.262 120.604 120.500 -0.265 0.000 2.691 73 R HA 0.461 4.795 4.340 -0.011 0.000 0.259 73 R C -0.439 175.801 176.300 -0.100 0.000 1.048 73 R CA -0.667 55.340 56.100 -0.156 0.000 1.086 73 R CB 0.637 30.860 30.300 -0.129 0.000 1.166 73 R HN 0.868 nan 8.270 nan 0.000 0.526 74 N N 1.427 120.100 118.700 -0.044 0.000 2.703 74 N HA 0.122 4.855 4.740 -0.011 0.000 0.283 74 N C 0.445 175.989 175.510 0.057 0.000 1.851 74 N CA -0.034 53.023 53.050 0.011 0.000 0.826 74 N CB 0.542 39.030 38.487 0.003 0.000 1.239 74 N HN 0.476 nan 8.380 nan 0.000 0.495 75 L N -0.335 120.932 121.223 0.074 0.000 2.191 75 L HA -0.122 4.211 4.340 -0.011 0.000 0.212 75 L C 1.600 178.630 176.870 0.266 0.000 1.103 75 L CA 1.027 55.964 54.840 0.163 0.000 0.769 75 L CB -0.216 41.878 42.059 0.058 0.000 0.908 75 L HN 0.578 nan 8.230 nan 0.000 0.438 76 c N -0.723 118.051 118.600 0.289 0.000 2.697 76 c HA 0.142 4.706 4.570 -0.011 0.000 0.267 76 c C 1.104 175.255 174.090 0.103 0.000 1.278 76 c CA -0.402 56.043 56.329 0.193 0.000 1.708 76 c CB -1.600 41.016 42.510 0.176 0.000 1.860 76 c HN 0.640 nan 8.230 nan 0.000 0.589 77 N N 0.753 119.505 118.700 0.088 0.000 2.756 77 N HA -0.164 4.569 4.740 -0.011 0.000 0.248 77 N C -0.689 174.836 175.510 0.026 0.000 1.062 77 N CA 0.920 53.998 53.050 0.046 0.000 0.696 77 N CB -0.984 37.527 38.487 0.040 0.000 0.946 77 N HN 0.789 nan 8.380 nan 0.000 0.548 78 I N -5.254 115.329 120.570 0.022 0.000 3.006 78 I HA 0.728 4.891 4.170 -0.011 0.000 0.306 78 I C -2.832 173.268 176.117 -0.028 0.000 1.250 78 I CA -2.498 58.800 61.300 -0.003 0.000 0.996 78 I CB 2.449 40.447 38.000 -0.004 0.000 1.261 78 I HN -0.307 nan 8.210 nan 0.000 0.442 79 P HA 0.256 nan 4.420 nan 0.000 0.279 79 P C 0.333 177.544 177.300 -0.149 0.000 1.239 79 P CA -0.371 62.678 63.100 -0.085 0.000 0.789 79 P CB 1.050 32.711 31.700 -0.066 0.000 0.933 80 c N 1.097 119.533 118.600 -0.274 0.000 2.411 80 c HA -0.138 4.425 4.570 -0.011 0.000 0.279 80 c C 2.813 176.631 174.090 -0.454 0.000 1.288 80 c CA 1.853 57.844 56.329 -0.563 0.000 1.764 80 c CB -1.825 39.948 42.510 -1.229 0.000 1.974 80 c HN 0.720 nan 8.230 nan 0.000 0.498 81 S N 1.773 117.315 115.700 -0.265 0.000 2.419 81 S HA -0.105 4.358 4.470 -0.011 0.000 0.233 81 S C 1.893 176.466 174.600 -0.045 0.000 1.016 81 S CA 1.359 59.502 58.200 -0.096 0.000 0.974 81 S CB -0.455 62.717 63.200 -0.046 0.000 0.786 81 S HN 0.633 nan 8.310 nan 0.000 0.492 82 A N 1.614 124.398 122.820 -0.061 0.000 2.070 82 A HA 0.221 4.534 4.320 -0.011 0.000 0.220 82 A C 2.104 179.681 177.584 -0.011 0.000 1.159 82 A CA 1.072 53.091 52.037 -0.029 0.000 0.656 82 A CB -0.710 18.269 19.000 -0.034 0.000 0.800 82 A HN 0.617 nan 8.150 nan 0.000 0.453 83 L N -0.901 120.315 121.223 -0.011 0.000 2.599 83 L HA 0.112 4.445 4.340 -0.011 0.000 0.230 83 L C 1.288 178.212 176.870 0.090 0.000 1.141 83 L CA 0.134 54.998 54.840 0.040 0.000 0.877 83 L CB -0.155 41.944 42.059 0.067 0.000 1.009 83 L HN 0.337 nan 8.230 nan 0.000 0.447 84 L N -1.615 119.661 121.223 0.089 0.000 2.640 84 L HA 0.161 4.494 4.340 -0.011 0.000 0.230 84 L C 1.296 178.217 176.870 0.085 0.000 1.123 84 L CA -0.152 54.756 54.840 0.113 0.000 0.900 84 L CB 0.300 42.440 42.059 0.135 0.000 1.146 84 L HN 0.070 nan 8.230 nan 0.000 0.484 85 S N 0.088 115.826 115.700 0.063 0.000 2.573 85 S HA -0.023 4.440 4.470 -0.011 0.000 0.277 85 S C 1.557 176.203 174.600 0.077 0.000 1.346 85 S CA 0.258 58.490 58.200 0.052 0.000 1.034 85 S CB 1.033 64.253 63.200 0.032 0.000 0.879 85 S HN 0.414 nan 8.310 nan 0.000 0.528 86 S N 1.776 117.509 115.700 0.055 0.000 2.453 86 S HA -0.044 4.420 4.470 -0.011 0.000 0.231 86 S C 0.443 175.117 174.600 0.123 0.000 1.005 86 S CA 0.458 58.688 58.200 0.050 0.000 0.949 86 S CB -0.282 62.898 63.200 -0.032 0.000 0.774 86 S HN 0.787 nan 8.310 nan 0.000 0.510 87 D N 2.034 122.488 120.400 0.091 0.000 2.316 87 D HA 0.176 4.809 4.640 -0.011 0.000 0.245 87 D C 0.978 177.308 176.300 0.050 0.000 1.171 87 D CA -0.715 53.340 54.000 0.093 0.000 0.856 87 D CB 0.820 41.651 40.800 0.051 0.000 1.090 87 D HN 0.463 nan 8.370 nan 0.000 0.476 88 I N 1.015 121.600 120.570 0.026 0.000 3.646 88 I HA -0.001 4.162 4.170 -0.011 0.000 0.301 88 I C 1.114 177.049 176.117 -0.304 0.000 1.276 88 I CA -0.182 61.045 61.300 -0.121 0.000 1.254 88 I CB -0.203 37.685 38.000 -0.187 0.000 1.020 88 I HN 0.094 nan 8.210 nan 0.000 0.473 89 T N 1.836 116.180 114.554 -0.349 0.000 2.635 89 T HA -0.231 4.112 4.350 -0.011 0.000 0.267 89 T C 2.171 176.711 174.700 -0.267 0.000 1.040 89 T CA 2.073 63.905 62.100 -0.447 0.000 1.156 89 T CB -0.368 68.370 68.868 -0.218 0.000 0.863 89 T HN 0.639 nan 8.240 nan 0.000 0.430 90 A N 1.282 124.010 122.820 -0.153 0.000 1.877 90 A HA -0.108 4.205 4.320 -0.011 0.000 0.216 90 A C 2.665 180.180 177.584 -0.114 0.000 1.186 90 A CA 2.048 54.022 52.037 -0.104 0.000 0.620 90 A CB -1.034 17.933 19.000 -0.056 0.000 0.822 90 A HN 0.430 nan 8.150 nan 0.000 0.443 91 S N -0.593 115.039 115.700 -0.114 0.000 2.359 91 S HA -0.149 4.314 4.470 -0.011 0.000 0.224 91 S C 1.916 176.412 174.600 -0.174 0.000 1.035 91 S CA 1.561 59.702 58.200 -0.098 0.000 1.018 91 S CB -0.456 62.701 63.200 -0.072 0.000 0.876 91 S HN 0.348 nan 8.310 nan 0.000 0.448 92 V N 2.736 122.484 119.914 -0.277 0.000 2.358 92 V HA -0.143 3.970 4.120 -0.011 0.000 0.246 92 V C 2.091 177.978 176.094 -0.346 0.000 1.047 92 V CA 1.500 63.573 62.300 -0.377 0.000 1.035 92 V CB -0.763 30.781 31.823 -0.465 0.000 0.658 92 V HN 0.416 nan 8.190 nan 0.000 0.452 93 N N -0.500 118.040 118.700 -0.266 0.000 2.120 93 N HA -0.179 4.555 4.740 -0.011 0.000 0.188 93 N C 1.869 177.275 175.510 -0.174 0.000 1.024 93 N CA 1.775 54.699 53.050 -0.209 0.000 0.852 93 N CB -0.859 37.546 38.487 -0.137 0.000 1.003 93 N HN 0.562 nan 8.380 nan 0.000 0.424 94 c N 0.990 119.506 118.600 -0.141 0.000 2.446 94 c HA 0.165 4.728 4.570 -0.011 0.000 0.277 94 c C 2.784 176.760 174.090 -0.190 0.000 1.275 94 c CA 0.945 57.203 56.329 -0.120 0.000 1.727 94 c CB -1.226 41.251 42.510 -0.056 0.000 2.010 94 c HN 0.463 nan 8.230 nan 0.000 0.486 95 A N 0.530 123.262 122.820 -0.147 0.000 1.917 95 A HA -0.245 4.068 4.320 -0.011 0.000 0.219 95 A C 2.206 179.754 177.584 -0.060 0.000 1.182 95 A CA 2.104 54.134 52.037 -0.011 0.000 0.633 95 A CB -0.680 18.252 19.000 -0.114 0.000 0.819 95 A HN 0.776 nan 8.150 nan 0.000 0.448 96 K N -0.327 119.905 120.400 -0.279 0.000 2.103 96 K HA -0.168 4.145 4.320 -0.011 0.000 0.207 96 K C 2.048 178.629 176.600 -0.030 0.000 1.048 96 K CA 1.757 57.842 56.287 -0.337 0.000 0.930 96 K CB -0.160 31.961 32.500 -0.631 0.000 0.716 96 K HN 0.521 nan 8.250 nan 0.000 0.444 97 K N 0.527 120.875 120.400 -0.086 0.000 2.062 97 K HA -0.029 4.284 4.320 -0.011 0.000 0.205 97 K C 2.119 178.640 176.600 -0.131 0.000 1.051 97 K CA 1.017 57.285 56.287 -0.031 0.000 0.941 97 K CB -0.100 32.399 32.500 -0.001 0.000 0.719 97 K HN 0.072 nan 8.250 nan 0.000 0.440 98 I N 0.785 121.089 120.570 -0.443 0.000 2.127 98 I HA -0.277 3.886 4.170 -0.011 0.000 0.241 98 I C 2.379 178.361 176.117 -0.224 0.000 1.075 98 I CA 1.053 61.918 61.300 -0.725 0.000 1.334 98 I CB -0.382 36.959 38.000 -1.097 0.000 1.040 98 I HN -0.023 nan 8.210 nan 0.000 0.405 99 V N 0.195 120.139 119.914 0.050 0.000 2.594 99 V HA -0.218 3.895 4.120 -0.011 0.000 0.253 99 V C 2.096 178.280 176.094 0.151 0.000 1.069 99 V CA 2.232 64.636 62.300 0.175 0.000 1.082 99 V CB -0.141 31.911 31.823 0.382 0.000 0.680 99 V HN 0.405 nan 8.190 nan 0.000 0.469 100 S N -0.795 114.998 115.700 0.155 0.000 2.575 100 S HA 0.017 4.480 4.470 -0.011 0.000 0.215 100 S C 1.207 175.861 174.600 0.091 0.000 0.966 100 S CA 0.468 58.750 58.200 0.136 0.000 0.911 100 S CB -0.036 63.262 63.200 0.162 0.000 0.780 100 S HN 0.660 nan 8.310 nan 0.000 0.514 101 D N 0.967 121.412 120.400 0.074 0.000 2.352 101 D HA 0.207 4.840 4.640 -0.011 0.000 0.232 101 D C 1.443 177.762 176.300 0.033 0.000 1.055 101 D CA 0.818 54.865 54.000 0.078 0.000 0.891 101 D CB -0.226 40.673 40.800 0.166 0.000 0.897 101 D HN 0.443 nan 8.370 nan 0.000 0.529 102 G N 0.130 108.949 108.800 0.032 0.000 2.391 102 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.204 102 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.204 102 G C 1.097 176.009 174.900 0.021 0.000 1.012 102 G CA -0.079 45.034 45.100 0.021 0.000 0.651 102 G HN 0.263 nan 8.290 nan 0.000 0.494 103 N N 1.918 120.620 118.700 0.003 0.000 2.236 103 N HA 0.385 5.118 4.740 -0.011 0.000 0.196 103 N C 1.598 177.121 175.510 0.023 0.000 1.114 103 N CA 1.630 54.685 53.050 0.009 0.000 0.859 103 N CB 0.592 39.063 38.487 -0.026 0.000 0.982 103 N HN 1.397 nan 8.380 nan 0.000 0.493 104 G N 1.841 110.658 108.800 0.028 0.000 2.566 104 G HA2 -0.357 3.596 3.960 -0.011 0.000 0.280 104 G HA3 -0.357 3.596 3.960 -0.011 0.000 0.280 104 G C 0.831 175.596 174.900 -0.226 0.000 1.225 104 G CA 0.377 45.486 45.100 0.015 0.000 0.966 104 G HN 0.246 nan 8.290 nan 0.000 0.560 105 M N 1.569 120.759 119.600 -0.682 0.000 2.619 105 M HA 0.023 4.496 4.480 -0.011 0.000 0.251 105 M C 2.029 178.160 176.300 -0.281 0.000 1.106 105 M CA 0.628 55.376 55.300 -0.920 0.000 1.086 105 M CB -0.366 30.756 32.600 -2.463 0.000 1.465 105 M HN 0.484 nan 8.290 nan 0.000 0.506 106 N N 1.104 119.805 118.700 0.001 0.000 2.513 106 N HA -0.102 4.631 4.740 -0.011 0.000 0.187 106 N C 1.599 177.154 175.510 0.076 0.000 1.056 106 N CA 1.128 54.318 53.050 0.233 0.000 0.907 106 N CB -0.085 38.526 38.487 0.207 0.000 0.954 106 N HN 0.367 nan 8.380 nan 0.000 0.445 107 A N 0.390 123.145 122.820 -0.107 0.000 2.019 107 A HA -0.113 4.201 4.320 -0.011 0.000 0.219 107 A C 0.740 178.090 177.584 -0.389 0.000 1.164 107 A CA 0.570 52.397 52.037 -0.350 0.000 0.644 107 A CB -0.228 18.312 19.000 -0.766 0.000 0.805 107 A HN 0.301 nan 8.150 nan 0.000 0.449 108 W N 0.054 121.339 121.300 -0.024 0.000 2.311 108 W HA 0.350 5.003 4.660 -0.011 0.000 0.317 108 W C 1.131 177.731 176.519 0.135 0.000 1.065 108 W CA -0.653 56.717 57.345 0.043 0.000 1.364 108 W CB 1.042 30.497 29.460 -0.009 0.000 1.233 108 W HN 0.074 nan 8.180 nan 0.000 0.409 109 V N 4.920 124.968 119.914 0.223 0.000 2.332 109 V HA -0.308 3.805 4.120 -0.011 0.000 0.248 109 V C 2.012 178.206 176.094 0.167 0.000 1.055 109 V CA 3.007 65.407 62.300 0.167 0.000 1.038 109 V CB -0.312 31.570 31.823 0.098 0.000 0.651 109 V HN 0.582 nan 8.190 nan 0.000 0.450 110 A N -1.170 121.767 122.820 0.196 0.000 1.972 110 A HA -0.246 4.068 4.320 -0.011 0.000 0.219 110 A C 1.923 179.594 177.584 0.146 0.000 1.169 110 A CA 1.813 53.932 52.037 0.137 0.000 0.635 110 A CB -1.032 18.080 19.000 0.188 0.000 0.810 110 A HN 0.885 nan 8.150 nan 0.000 0.446 111 W N 0.595 121.943 121.300 0.079 0.000 2.354 111 W HA -0.178 4.475 4.660 -0.012 0.000 0.315 111 W C 2.396 178.923 176.519 0.014 0.000 1.206 111 W CA 2.060 59.417 57.345 0.020 0.000 1.290 111 W CB -0.296 29.152 29.460 -0.020 0.000 1.152 111 W HN 0.274 nan 8.180 nan 0.000 0.489 112 R N 0.167 120.752 120.500 0.142 0.000 2.091 112 R HA -0.201 4.132 4.340 -0.011 0.000 0.238 112 R C 1.827 177.997 176.300 -0.215 0.000 1.136 112 R CA 2.030 58.069 56.100 -0.103 0.000 0.959 112 R CB -0.575 29.803 30.300 0.131 0.000 0.856 112 R HN 0.198 nan 8.270 nan 0.000 0.437 113 N N -0.207 118.417 118.700 -0.127 0.000 2.424 113 N HA -0.028 4.705 4.740 -0.011 0.000 0.178 113 N C 0.885 176.268 175.510 -0.211 0.000 1.060 113 N CA 0.845 53.807 53.050 -0.146 0.000 0.901 113 N CB 0.314 38.743 38.487 -0.096 0.000 0.979 113 N HN 0.289 nan 8.380 nan 0.000 0.451 114 R N -1.589 118.756 120.500 -0.259 0.000 2.517 114 R HA 0.322 4.655 4.340 -0.011 0.000 0.265 114 R C 0.885 177.067 176.300 -0.198 0.000 0.921 114 R CA -0.006 55.901 56.100 -0.321 0.000 1.054 114 R CB 0.518 30.418 30.300 -0.666 0.000 1.340 114 R HN 0.112 nan 8.270 nan 0.000 0.551 115 c N 0.464 118.896 118.600 -0.280 0.000 2.426 115 c HA 0.183 4.746 4.570 -0.011 0.000 0.436 115 c C 0.985 174.782 174.090 -0.489 0.000 1.380 115 c CA -0.430 55.735 56.329 -0.273 0.000 2.446 115 c CB 0.068 42.404 42.510 -0.290 0.000 2.794 115 c HN 0.256 nan 8.230 nan 0.000 0.559 116 K N 1.405 121.213 120.400 -0.987 0.000 2.473 116 K HA 0.266 4.579 4.320 -0.011 0.000 0.277 116 K C 1.090 177.461 176.600 -0.382 0.000 1.052 116 K CA 1.268 56.986 56.287 -0.947 0.000 1.114 116 K CB -0.328 31.482 32.500 -1.152 0.000 0.869 116 K HN 0.701 nan 8.250 nan 0.000 0.481 117 G N 2.610 111.284 108.800 -0.211 0.000 2.148 117 G HA2 -0.303 3.651 3.960 -0.011 0.000 0.254 117 G HA3 -0.303 3.651 3.960 -0.011 0.000 0.254 117 G C 0.172 175.042 174.900 -0.050 0.000 0.981 117 G CA 0.730 45.776 45.100 -0.091 0.000 0.670 117 G HN 0.857 nan 8.290 nan 0.000 0.528 118 T N -2.896 111.639 114.554 -0.032 0.000 2.893 118 T HA 0.567 4.910 4.350 -0.011 0.000 0.279 118 T C -0.122 174.619 174.700 0.069 0.000 0.991 118 T CA 0.169 62.285 62.100 0.026 0.000 0.950 118 T CB 2.016 70.920 68.868 0.061 0.000 1.223 118 T HN 0.042 nan 8.240 nan 0.000 0.585 119 D N 0.853 121.299 120.400 0.076 0.000 2.517 119 D HA 0.225 4.858 4.640 -0.011 0.000 0.220 119 D C 1.557 177.942 176.300 0.142 0.000 1.158 119 D CA -0.318 53.728 54.000 0.076 0.000 0.992 119 D CB -0.127 40.690 40.800 0.028 0.000 1.058 119 D HN 0.522 nan 8.370 nan 0.000 0.516 120 V N 1.516 121.561 119.914 0.219 0.000 2.913 120 V HA -0.157 3.957 4.120 -0.011 0.000 0.260 120 V C 1.997 178.296 176.094 0.341 0.000 1.098 120 V CA 0.988 63.526 62.300 0.397 0.000 1.121 120 V CB -0.375 31.645 31.823 0.329 0.000 0.714 120 V HN 0.443 nan 8.190 nan 0.000 0.487 121 Q N 1.531 121.441 119.800 0.183 0.000 2.226 121 Q HA -0.153 4.181 4.340 -0.011 0.000 0.204 121 Q C 2.166 178.214 176.000 0.080 0.000 0.975 121 Q CA 2.144 58.024 55.803 0.130 0.000 0.866 121 Q CB -0.415 28.371 28.738 0.080 0.000 0.915 121 Q HN 0.742 nan 8.270 nan 0.000 0.440 122 A N -0.331 122.486 122.820 -0.004 0.000 2.024 122 A HA -0.174 4.140 4.320 -0.011 0.000 0.220 122 A C 1.657 179.118 177.584 -0.205 0.000 1.164 122 A CA 1.163 53.105 52.037 -0.159 0.000 0.643 122 A CB -1.213 17.602 19.000 -0.308 0.000 0.806 122 A HN 0.571 nan 8.150 nan 0.000 0.451 123 W N 0.154 121.491 121.300 0.063 0.000 2.468 123 W HA 0.015 4.667 4.660 -0.013 0.000 0.262 123 W C 1.584 178.135 176.519 0.054 0.000 1.241 123 W CA 0.943 58.329 57.345 0.070 0.000 1.232 123 W CB -0.214 29.299 29.460 0.087 0.000 1.124 123 W HN 0.520 nan 8.180 nan 0.000 0.597 124 I N -0.512 120.180 120.570 0.203 0.000 3.974 124 I HA 0.286 4.449 4.170 -0.011 0.000 0.334 124 I C 1.072 177.229 176.117 0.066 0.000 1.437 124 I CA -0.654 60.724 61.300 0.130 0.000 1.113 124 I CB -0.532 37.543 38.000 0.125 0.000 1.063 124 I HN -0.233 nan 8.210 nan 0.000 0.400 125 R N 1.868 122.389 120.500 0.035 0.000 2.570 125 R HA 0.277 4.610 4.340 -0.011 0.000 0.277 125 R C 0.830 177.136 176.300 0.011 0.000 1.039 125 R CA 0.739 56.843 56.100 0.007 0.000 1.065 125 R CB 0.144 30.428 30.300 -0.027 0.000 0.964 125 R HN 0.429 nan 8.270 nan 0.000 0.428 126 G N 1.984 110.790 108.800 0.009 0.000 2.168 126 G HA2 -0.316 3.637 3.960 -0.011 0.000 0.263 126 G HA3 -0.316 3.637 3.960 -0.011 0.000 0.263 126 G C 0.012 174.919 174.900 0.013 0.000 0.977 126 G CA 0.249 45.354 45.100 0.009 0.000 0.659 126 G HN 0.744 nan 8.290 nan 0.000 0.533 127 c N 0.155 118.766 118.600 0.019 0.000 2.463 127 c HA 0.658 5.221 4.570 -0.011 0.000 0.380 127 c C 1.123 175.221 174.090 0.014 0.000 1.264 127 c CA -0.796 55.544 56.329 0.018 0.000 2.161 127 c CB 1.018 43.542 42.510 0.023 0.000 2.515 127 c HN 0.524 nan 8.230 nan 0.000 0.565 128 R N 2.430 122.936 120.500 0.009 0.000 2.205 128 R HA 0.624 4.957 4.340 -0.011 0.000 0.342 128 R C -0.863 175.440 176.300 0.004 0.000 1.058 128 R CA -0.038 56.065 56.100 0.006 0.000 0.904 128 R CB 0.079 30.381 30.300 0.004 0.000 1.089 128 R HN 0.715 nan 8.270 nan 0.000 0.471 129 L N 0.000 121.226 121.223 0.006 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.842 54.840 0.003 0.000 0.813 129 L CB 0.000 42.066 42.059 0.011 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502