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 1b0d_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 0.000 176.625 176.600 0.042 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.156 0.000 1.064 2 V N 5.194 125.107 119.914 -0.001 0.000 2.318 2 V HA 0.391 4.504 4.120 -0.011 0.000 0.271 2 V C -0.259 175.864 176.094 0.048 0.000 1.030 2 V CA -0.503 61.859 62.300 0.104 0.000 0.844 2 V CB 0.076 31.955 31.823 0.094 0.000 1.015 2 V HN 0.534 nan 8.190 nan 0.000 0.460 3 F N 2.707 122.684 119.950 0.045 0.000 2.418 3 F HA 0.552 5.080 4.527 0.003 0.000 0.341 3 F C 1.301 177.020 175.800 -0.135 0.000 1.120 3 F CA 0.463 58.419 58.000 -0.074 0.000 1.232 3 F CB 0.835 39.728 39.000 -0.178 0.000 1.175 3 F HN 0.536 nan 8.300 nan 0.000 0.569 4 G N 1.955 110.761 108.800 0.010 0.000 2.476 4 G HA2 0.231 4.185 3.960 -0.011 0.000 0.286 4 G HA3 0.231 4.185 3.960 -0.011 0.000 0.286 4 G C 0.760 175.512 174.900 -0.247 0.000 1.177 4 G CA -0.602 44.474 45.100 -0.041 0.000 0.870 4 G HN 0.772 nan 8.290 nan 0.000 0.528 5 R N 0.112 120.482 120.500 -0.217 0.000 2.097 5 R HA -0.151 4.183 4.340 -0.011 0.000 0.236 5 R C 2.351 178.562 176.300 -0.148 0.000 1.135 5 R CA 2.309 58.247 56.100 -0.269 0.000 0.934 5 R CB -0.664 29.709 30.300 0.122 0.000 0.846 5 R HN 0.549 nan 8.270 nan 0.000 0.431 6 c N 0.478 119.054 118.600 -0.040 0.000 2.435 6 c HA -0.021 4.542 4.570 -0.011 0.000 0.279 6 c C 2.536 176.619 174.090 -0.011 0.000 1.321 6 c CA 0.698 57.021 56.329 -0.009 0.000 1.752 6 c CB -0.789 41.727 42.510 0.011 0.000 1.959 6 c HN 0.658 nan 8.230 nan 0.000 0.500 7 E N 0.678 120.878 120.200 -0.002 0.000 2.051 7 E HA -0.246 4.097 4.350 -0.011 0.000 0.192 7 E C 2.042 178.709 176.600 0.111 0.000 0.991 7 E CA 1.171 57.610 56.400 0.066 0.000 0.799 7 E CB -0.179 29.570 29.700 0.081 0.000 0.748 7 E HN 0.514 nan 8.360 nan 0.000 0.449 8 L N 0.735 121.965 121.223 0.011 0.000 2.093 8 L HA -0.022 4.311 4.340 -0.011 0.000 0.208 8 L C 2.257 179.019 176.870 -0.181 0.000 1.085 8 L CA 1.992 56.697 54.840 -0.225 0.000 0.755 8 L CB -0.653 41.099 42.059 -0.512 0.000 0.904 8 L HN 0.180 nan 8.230 nan 0.000 0.435 9 A N -0.247 122.506 122.820 -0.111 0.000 1.883 9 A HA -0.192 4.121 4.320 -0.011 0.000 0.217 9 A C 2.463 180.031 177.584 -0.027 0.000 1.186 9 A CA 2.108 54.119 52.037 -0.044 0.000 0.624 9 A CB -1.266 17.738 19.000 0.007 0.000 0.822 9 A HN 0.572 nan 8.150 nan 0.000 0.444 10 A N -0.429 122.384 122.820 -0.010 0.000 1.902 10 A HA 0.189 4.502 4.320 -0.011 0.000 0.217 10 A C 2.491 180.080 177.584 0.008 0.000 1.181 10 A CA 2.077 54.116 52.037 0.004 0.000 0.623 10 A CB -0.942 18.068 19.000 0.017 0.000 0.818 10 A HN 1.073 nan 8.150 nan 0.000 0.443 11 A N -0.612 122.220 122.820 0.020 0.000 1.898 11 A HA -0.051 4.262 4.320 -0.011 0.000 0.216 11 A C 2.244 179.878 177.584 0.084 0.000 1.181 11 A CA 1.655 53.737 52.037 0.076 0.000 0.620 11 A CB -0.501 18.540 19.000 0.068 0.000 0.819 11 A HN 0.519 nan 8.150 nan 0.000 0.442 12 M N -0.885 118.671 119.600 -0.073 0.000 2.175 12 M HA -0.126 4.347 4.480 -0.011 0.000 0.264 12 M C 2.271 178.510 176.300 -0.102 0.000 1.063 12 M CA 1.872 57.085 55.300 -0.146 0.000 1.119 12 M CB -0.286 32.188 32.600 -0.210 0.000 1.377 12 M HN 0.453 nan 8.290 nan 0.000 0.415 13 K N 0.610 120.976 120.400 -0.056 0.000 2.057 13 K HA -0.181 4.132 4.320 -0.011 0.000 0.206 13 K C 2.160 178.730 176.600 -0.051 0.000 1.050 13 K CA 1.305 57.568 56.287 -0.040 0.000 0.935 13 K CB -0.090 32.402 32.500 -0.013 0.000 0.715 13 K HN 0.162 nan 8.250 nan 0.000 0.439 14 R N -0.229 120.237 120.500 -0.056 0.000 2.120 14 R HA -0.138 4.195 4.340 -0.011 0.000 0.234 14 R C 0.951 177.111 176.300 -0.233 0.000 1.123 14 R CA 1.678 57.698 56.100 -0.132 0.000 0.975 14 R CB -0.141 30.067 30.300 -0.153 0.000 0.866 14 R HN 0.370 nan 8.270 nan 0.000 0.446 15 H N -1.360 117.633 119.070 -0.127 0.000 2.536 15 H HA 0.216 4.764 4.556 -0.013 0.000 0.276 15 H C 0.734 175.948 175.328 -0.190 0.000 1.019 15 H CA 0.698 56.650 56.048 -0.160 0.000 1.159 15 H CB 0.797 30.438 29.762 -0.202 0.000 1.373 15 H HN 0.539 nan 8.280 nan 0.000 0.584 16 G N 0.527 109.278 108.800 -0.080 0.000 2.160 16 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.244 16 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.244 16 G C 0.879 175.711 174.900 -0.113 0.000 1.022 16 G CA 0.436 45.497 45.100 -0.066 0.000 0.741 16 G HN 0.456 nan 8.290 nan 0.000 0.508 17 L N -0.331 120.747 121.223 -0.242 0.000 2.375 17 L HA 0.153 4.486 4.340 -0.011 0.000 0.215 17 L C 1.391 178.187 176.870 -0.123 0.000 1.108 17 L CA 0.367 54.933 54.840 -0.456 0.000 0.830 17 L CB -0.044 41.448 42.059 -0.945 0.000 0.959 17 L HN 0.286 nan 8.230 nan 0.000 0.457 18 D N 1.216 121.618 120.400 0.002 0.000 2.412 18 D HA -0.087 4.546 4.640 -0.011 0.000 0.257 18 D C 0.516 176.919 176.300 0.170 0.000 1.217 18 D CA 0.500 54.574 54.000 0.123 0.000 0.897 18 D CB 0.176 41.023 40.800 0.078 0.000 1.132 18 D HN 0.053 nan 8.370 nan 0.000 0.493 19 N N 2.239 121.088 118.700 0.249 0.000 2.800 19 N HA -0.307 4.427 4.740 -0.011 0.000 0.250 19 N C -0.730 174.913 175.510 0.222 0.000 1.078 19 N CA 0.392 53.566 53.050 0.207 0.000 0.804 19 N CB -2.029 36.523 38.487 0.108 0.000 1.135 19 N HN 0.556 nan 8.380 nan 0.000 0.565 20 Y N 2.594 123.023 120.300 0.215 0.000 2.677 20 Y HA 0.046 4.590 4.550 -0.010 0.000 0.335 20 Y C 1.150 177.238 175.900 0.314 0.000 1.162 20 Y CA 0.381 58.590 58.100 0.181 0.000 1.483 20 Y CB 0.383 38.883 38.460 0.067 0.000 1.209 20 Y HN 0.046 nan 8.280 nan 0.000 0.528 21 R N 3.914 124.272 120.500 -0.236 0.000 3.770 21 R HA -0.204 4.130 4.340 -0.011 0.000 0.305 21 R C 1.026 177.330 176.300 0.006 0.000 1.184 21 R CA 0.965 57.024 56.100 -0.067 0.000 0.823 21 R CB -2.210 28.160 30.300 0.117 0.000 1.285 21 R HN 1.455 nan 8.270 nan 0.000 0.499 22 G N -1.670 107.120 108.800 -0.018 0.000 2.176 22 G HA2 -0.379 3.574 3.960 -0.011 0.000 0.253 22 G HA3 -0.379 3.574 3.960 -0.011 0.000 0.253 22 G C -0.175 174.631 174.900 -0.156 0.000 0.979 22 G CA 0.424 45.454 45.100 -0.117 0.000 0.641 22 G HN 0.363 nan 8.290 nan 0.000 0.530 23 Y N 2.688 123.059 120.300 0.119 0.000 2.477 23 Y HA 0.506 5.049 4.550 -0.011 0.000 0.349 23 Y C 1.338 177.361 175.900 0.205 0.000 0.977 23 Y CA -0.210 57.943 58.100 0.088 0.000 1.214 23 Y CB 0.844 39.247 38.460 -0.095 0.000 1.124 23 Y HN 0.382 nan 8.280 nan 0.000 0.521 24 S N 2.286 118.135 115.700 0.249 0.000 2.569 24 S HA -0.069 4.394 4.470 -0.011 0.000 0.274 24 S C 1.206 175.999 174.600 0.322 0.000 1.353 24 S CA -0.726 57.617 58.200 0.240 0.000 1.023 24 S CB 0.703 64.005 63.200 0.169 0.000 0.876 24 S HN 0.761 nan 8.310 nan 0.000 0.540 25 L N 2.887 124.287 121.223 0.294 0.000 2.081 25 L HA 0.049 4.382 4.340 -0.011 0.000 0.212 25 L C 2.433 179.462 176.870 0.266 0.000 1.080 25 L CA 2.423 57.447 54.840 0.307 0.000 0.754 25 L CB -1.519 40.646 42.059 0.177 0.000 0.893 25 L HN 1.013 nan 8.230 nan 0.000 0.433 26 G N -0.956 107.981 108.800 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 1.494 176.495 174.900 0.169 0.000 1.130 26 G CA 0.819 46.068 45.100 0.249 0.000 0.760 26 G HN 0.482 nan 8.290 nan 0.000 0.557 27 N N 0.182 118.961 118.700 0.132 0.000 2.120 27 N HA -0.109 4.624 4.740 -0.011 0.000 0.188 27 N C 1.986 177.350 175.510 -0.244 0.000 1.024 27 N CA 1.205 54.277 53.050 0.036 0.000 0.852 27 N CB -0.287 38.188 38.487 -0.020 0.000 1.003 27 N HN 0.586 nan 8.380 nan 0.000 0.424 28 W N 1.137 122.363 121.300 -0.123 0.000 2.388 28 W HA -0.023 4.630 4.660 -0.012 0.000 0.294 28 W C 2.323 178.688 176.519 -0.257 0.000 1.212 28 W CA 0.084 57.265 57.345 -0.273 0.000 1.271 28 W CB -0.660 28.649 29.460 -0.251 0.000 1.126 28 W HN -0.190 nan 8.180 nan 0.000 0.535 29 V N -0.583 119.347 119.914 0.026 0.000 2.453 29 V HA -0.298 3.815 4.120 -0.011 0.000 0.247 29 V C 2.128 178.006 176.094 -0.360 0.000 1.048 29 V CA 1.660 63.933 62.300 -0.045 0.000 1.049 29 V CB -1.059 30.809 31.823 0.075 0.000 0.672 29 V HN 0.419 nan 8.190 nan 0.000 0.457 30 c N 0.483 118.697 118.600 -0.644 0.000 2.446 30 c HA -0.045 4.519 4.570 -0.011 0.000 0.277 30 c C 3.073 176.784 174.090 -0.633 0.000 1.275 30 c CA 0.843 56.446 56.329 -1.210 0.000 1.727 30 c CB -1.121 40.896 42.510 -0.822 0.000 2.010 30 c HN 0.567 nan 8.230 nan 0.000 0.486 31 A N 0.435 123.077 122.820 -0.297 0.000 1.902 31 A HA 0.125 4.439 4.320 -0.011 0.000 0.217 31 A C 2.489 179.923 177.584 -0.251 0.000 1.181 31 A CA 2.160 54.078 52.037 -0.198 0.000 0.623 31 A CB -1.194 17.586 19.000 -0.367 0.000 0.818 31 A HN 0.835 nan 8.150 nan 0.000 0.443 32 A N 0.019 122.690 122.820 -0.249 0.000 1.902 32 A HA -0.167 4.146 4.320 -0.011 0.000 0.217 32 A C 2.062 179.482 177.584 -0.273 0.000 1.181 32 A CA 2.431 54.383 52.037 -0.141 0.000 0.623 32 A CB -0.428 18.585 19.000 0.022 0.000 0.818 32 A HN 0.489 nan 8.150 nan 0.000 0.443 33 K N -0.472 119.555 120.400 -0.621 0.000 2.009 33 K HA -0.120 4.194 4.320 -0.011 0.000 0.210 33 K C 1.216 177.357 176.600 -0.765 0.000 1.049 33 K CA 1.920 57.467 56.287 -1.233 0.000 0.929 33 K CB -0.658 30.858 32.500 -1.640 0.000 0.714 33 K HN 0.352 nan 8.250 nan 0.000 0.440 34 F N 1.063 120.816 119.950 -0.328 0.000 2.710 34 F HA 0.150 4.671 4.527 -0.010 0.000 0.298 34 F C 1.947 177.687 175.800 -0.099 0.000 1.137 34 F CA 0.437 58.331 58.000 -0.175 0.000 1.444 34 F CB 0.004 38.926 39.000 -0.129 0.000 1.111 34 F HN 0.110 nan 8.300 nan 0.000 0.580 35 E N -0.474 119.743 120.200 0.028 0.000 2.127 35 E HA -0.002 4.341 4.350 -0.011 0.000 0.191 35 E C 1.934 178.553 176.600 0.033 0.000 0.964 35 E CA 1.431 57.869 56.400 0.064 0.000 0.832 35 E CB -0.108 29.636 29.700 0.072 0.000 0.790 35 E HN 0.373 nan 8.360 nan 0.000 0.465 36 S N -0.741 114.945 115.700 -0.023 0.000 2.787 36 S HA 0.110 4.574 4.470 -0.011 0.000 0.255 36 S C 0.475 175.050 174.600 -0.042 0.000 1.051 36 S CA 0.223 58.420 58.200 -0.005 0.000 1.124 36 S CB 0.324 63.545 63.200 0.035 0.000 1.104 36 S HN 0.067 nan 8.310 nan 0.000 0.623 37 N N 0.922 119.516 118.700 -0.177 0.000 2.776 37 N HA -0.206 4.527 4.740 -0.011 0.000 0.249 37 N C -0.420 174.988 175.510 -0.171 0.000 1.111 37 N CA 0.905 53.786 53.050 -0.281 0.000 0.711 37 N CB -2.385 36.041 38.487 -0.100 0.000 1.065 37 N HN 0.555 nan 8.380 nan 0.000 0.556 38 F N -3.574 116.366 119.950 -0.016 0.000 2.953 38 F HA -0.259 4.261 4.527 -0.012 0.000 0.292 38 F C 0.732 176.602 175.800 0.116 0.000 0.747 38 F CA 0.761 58.782 58.000 0.035 0.000 1.222 38 F CB -2.144 36.905 39.000 0.081 0.000 1.457 38 F HN 0.427 nan 8.300 nan 0.000 0.383 39 N N 0.813 119.646 118.700 0.222 0.000 2.437 39 N HA 0.319 5.053 4.740 -0.011 0.000 0.259 39 N C 1.159 176.765 175.510 0.160 0.000 0.983 39 N CA 0.560 53.719 53.050 0.181 0.000 0.937 39 N CB 1.194 39.748 38.487 0.112 0.000 1.122 39 N HN 0.196 nan 8.380 nan 0.000 0.499 40 T N 0.823 115.493 114.554 0.193 0.000 2.929 40 T HA -0.146 4.197 4.350 -0.011 0.000 0.271 40 T C 0.993 175.767 174.700 0.123 0.000 1.085 40 T CA 1.240 63.435 62.100 0.159 0.000 1.125 40 T CB -0.110 68.875 68.868 0.195 0.000 0.874 40 T HN 0.589 nan 8.240 nan 0.000 0.494 41 Q N 0.792 120.657 119.800 0.108 0.000 2.403 41 Q HA 0.446 4.779 4.340 -0.011 0.000 0.203 41 Q C 0.839 176.886 176.000 0.079 0.000 0.932 41 Q CA -0.135 55.724 55.803 0.093 0.000 0.945 41 Q CB 0.121 28.903 28.738 0.074 0.000 1.045 41 Q HN 0.702 nan 8.270 nan 0.000 0.511 42 A N 1.874 124.737 122.820 0.072 0.000 2.520 42 A HA 0.256 4.569 4.320 -0.011 0.000 0.245 42 A C 0.371 177.960 177.584 0.008 0.000 1.072 42 A CA 0.273 52.334 52.037 0.041 0.000 0.761 42 A CB 0.083 19.108 19.000 0.042 0.000 1.004 42 A HN 0.218 nan 8.150 nan 0.000 0.499 43 T N 0.530 115.056 114.554 -0.047 0.000 2.912 43 T HA 0.687 5.030 4.350 -0.011 0.000 0.299 43 T C -0.951 173.663 174.700 -0.143 0.000 1.052 43 T CA -1.046 60.949 62.100 -0.175 0.000 0.996 43 T CB 1.524 70.261 68.868 -0.218 0.000 1.070 43 T HN 0.541 nan 8.240 nan 0.000 0.465 44 N N 1.409 119.997 118.700 -0.188 0.000 2.478 44 N HA 0.319 5.052 4.740 -0.011 0.000 0.291 44 N C -1.189 174.249 175.510 -0.121 0.000 1.090 44 N CA -0.642 52.343 53.050 -0.108 0.000 0.911 44 N CB 3.154 41.611 38.487 -0.050 0.000 1.546 44 N HN 0.624 nan 8.380 nan 0.000 0.500 45 R N 1.545 121.994 120.500 -0.086 0.000 2.357 45 R HA 0.305 4.639 4.340 -0.011 0.000 0.296 45 R C -0.380 175.901 176.300 -0.032 0.000 1.052 45 R CA -0.177 55.885 56.100 -0.064 0.000 0.988 45 R CB 0.680 30.953 30.300 -0.045 0.000 1.025 45 R HN 0.546 nan 8.270 nan 0.000 0.469 46 N N -0.384 118.304 118.700 -0.020 0.000 2.477 46 N HA 0.122 4.856 4.740 -0.011 0.000 0.284 46 N C 0.805 176.312 175.510 -0.005 0.000 1.182 46 N CA -0.467 52.580 53.050 -0.004 0.000 0.949 46 N CB 1.496 39.988 38.487 0.009 0.000 1.204 46 N HN 0.620 nan 8.380 nan 0.000 0.526 47 T N -2.704 111.850 114.554 -0.000 0.000 2.833 47 T HA -0.195 4.148 4.350 -0.011 0.000 0.269 47 T C 1.046 175.743 174.700 -0.006 0.000 1.054 47 T CA 1.313 63.411 62.100 -0.002 0.000 1.135 47 T CB -0.400 68.470 68.868 0.002 0.000 0.869 47 T HN 0.682 nan 8.240 nan 0.000 0.466 48 D N 1.163 121.559 120.400 -0.007 0.000 2.363 48 D HA 0.205 4.838 4.640 -0.011 0.000 0.226 48 D C 1.688 177.969 176.300 -0.032 0.000 1.020 48 D CA 0.691 54.680 54.000 -0.019 0.000 0.892 48 D CB -0.801 39.987 40.800 -0.021 0.000 0.900 48 D HN 0.645 nan 8.370 nan 0.000 0.531 49 G N -0.113 108.672 108.800 -0.024 0.000 2.213 49 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.236 49 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.236 49 G C 0.486 175.374 174.900 -0.020 0.000 0.991 49 G CA 0.391 45.477 45.100 -0.024 0.000 0.629 49 G HN 0.830 nan 8.290 nan 0.000 0.517 50 S N -0.319 115.367 115.700 -0.024 0.000 2.655 50 S HA 0.760 5.223 4.470 -0.011 0.000 0.265 50 S C -0.021 174.587 174.600 0.012 0.000 1.240 50 S CA 0.732 58.929 58.200 -0.005 0.000 0.986 50 S CB 2.027 65.213 63.200 -0.025 0.000 0.985 50 S HN 0.755 nan 8.310 nan 0.000 0.562 51 T N 1.179 115.763 114.554 0.051 0.000 2.909 51 T HA 0.471 4.814 4.350 -0.011 0.000 0.299 51 T C -1.687 172.966 174.700 -0.078 0.000 1.073 51 T CA -0.724 61.330 62.100 -0.077 0.000 0.999 51 T CB 1.479 70.229 68.868 -0.197 0.000 1.098 51 T HN 0.626 nan 8.240 nan 0.000 0.477 52 D N 1.423 121.710 120.400 -0.187 0.000 2.177 52 D HA 0.445 5.079 4.640 -0.011 0.000 0.247 52 D C -0.934 175.220 176.300 -0.243 0.000 1.063 52 D CA 0.017 53.989 54.000 -0.047 0.000 0.867 52 D CB 1.049 41.862 40.800 0.021 0.000 1.168 52 D HN 0.405 nan 8.370 nan 0.000 0.445 53 Y N 0.190 120.548 120.300 0.098 0.000 2.425 53 Y HA 0.510 5.052 4.550 -0.013 0.000 0.344 53 Y C 1.103 177.053 175.900 0.084 0.000 0.969 53 Y CA -0.444 57.706 58.100 0.082 0.000 1.052 53 Y CB 2.147 40.652 38.460 0.074 0.000 1.215 53 Y HN 0.642 nan 8.280 nan 0.000 0.451 54 G N 1.762 110.690 108.800 0.215 0.000 2.741 54 G HA2 -0.314 3.639 3.960 -0.011 0.000 0.222 54 G HA3 -0.314 3.639 3.960 -0.011 0.000 0.222 54 G C 0.581 175.546 174.900 0.107 0.000 1.364 54 G CA -0.001 45.189 45.100 0.149 0.000 0.866 54 G HN 0.827 nan 8.290 nan 0.000 0.555 55 I N -0.255 120.359 120.570 0.074 0.000 2.248 55 I HA -0.061 4.103 4.170 -0.011 0.000 0.248 55 I C 2.125 178.253 176.117 0.018 0.000 1.107 55 I CA 2.076 63.399 61.300 0.037 0.000 1.373 55 I CB -0.109 37.868 38.000 -0.037 0.000 1.055 55 I HN 0.403 nan 8.210 nan 0.000 0.418 56 L N 0.241 121.494 121.223 0.050 0.000 2.857 56 L HA 0.211 4.544 4.340 -0.011 0.000 0.249 56 L C 0.061 177.125 176.870 0.323 0.000 1.172 56 L CA -0.176 54.714 54.840 0.084 0.000 0.980 56 L CB 0.065 42.139 42.059 0.025 0.000 1.299 56 L HN 0.166 nan 8.230 nan 0.000 0.535 57 Q N 1.213 121.150 119.800 0.229 0.000 2.443 57 Q HA -0.184 4.149 4.340 -0.011 0.000 0.337 57 Q C -0.170 175.993 176.000 0.271 0.000 1.401 57 Q CA 0.962 56.903 55.803 0.229 0.000 0.943 57 Q CB -1.615 27.243 28.738 0.200 0.000 1.177 57 Q HN 0.508 nan 8.270 nan 0.000 0.394 58 I N 1.113 121.850 120.570 0.278 0.000 2.471 58 I HA 0.042 4.205 4.170 -0.011 0.000 0.286 58 I C 1.356 177.674 176.117 0.336 0.000 1.079 58 I CA 0.041 61.495 61.300 0.255 0.000 1.398 58 I CB 0.454 38.577 38.000 0.205 0.000 1.403 58 I HN 0.180 nan 8.210 nan 0.000 0.530 59 N N 4.073 122.994 118.700 0.369 0.000 2.513 59 N HA -0.020 4.713 4.740 -0.011 0.000 0.268 59 N C 1.047 176.760 175.510 0.338 0.000 1.180 59 N CA -0.041 53.222 53.050 0.354 0.000 0.948 59 N CB 1.121 39.812 38.487 0.340 0.000 1.083 59 N HN 0.721 nan 8.380 nan 0.000 0.455 60 S N 3.143 118.999 115.700 0.259 0.000 2.522 60 S HA -0.082 4.381 4.470 -0.011 0.000 0.227 60 S C 1.706 176.291 174.600 -0.026 0.000 0.986 60 S CA 0.209 58.502 58.200 0.155 0.000 0.929 60 S CB 0.109 63.449 63.200 0.234 0.000 0.769 60 S HN 0.669 nan 8.310 nan 0.000 0.529 61 R N 0.510 120.930 120.500 -0.134 0.000 2.073 61 R HA 0.079 4.413 4.340 -0.011 0.000 0.229 61 R C 1.225 177.130 176.300 -0.660 0.000 1.120 61 R CA 1.725 57.536 56.100 -0.481 0.000 0.967 61 R CB -0.407 29.471 30.300 -0.702 0.000 0.862 61 R HN 0.630 nan 8.270 nan 0.000 0.436 62 W N -2.870 118.258 121.300 -0.286 0.000 2.866 62 W HA 0.265 4.918 4.660 -0.012 0.000 0.258 62 W C 1.343 177.430 176.519 -0.720 0.000 1.183 62 W CA -0.653 56.310 57.345 -0.636 0.000 1.451 62 W CB -0.236 28.575 29.460 -1.082 0.000 0.959 62 W HN -0.006 nan 8.180 nan 0.000 0.622 63 W N 0.232 121.651 121.300 0.199 0.000 2.683 63 W HA 0.222 4.875 4.660 -0.011 0.000 0.267 63 W C 0.922 177.471 176.519 0.051 0.000 1.243 63 W CA 0.255 57.667 57.345 0.111 0.000 1.380 63 W CB -0.390 29.127 29.460 0.096 0.000 1.063 63 W HN -0.297 nan 8.180 nan 0.000 0.599 64 c N -0.656 118.063 118.600 0.198 0.000 3.080 64 c HA 0.686 5.249 4.570 -0.011 0.000 0.307 64 c C -0.631 173.452 174.090 -0.012 0.000 1.311 64 c CA -1.391 54.979 56.329 0.069 0.000 1.533 64 c CB 0.961 43.481 42.510 0.016 0.000 1.970 64 c HN 0.198 nan 8.230 nan 0.000 0.467 65 N N 0.666 119.333 118.700 -0.054 0.000 2.408 65 N HA 0.484 5.217 4.740 -0.011 0.000 0.280 65 N C 0.041 175.485 175.510 -0.110 0.000 1.002 65 N CA -0.127 52.883 53.050 -0.067 0.000 0.907 65 N CB 1.076 39.534 38.487 -0.048 0.000 1.161 65 N HN 0.842 nan 8.380 nan 0.000 0.488 66 D N 2.366 122.713 120.400 -0.087 0.000 2.431 66 D HA 0.192 4.825 4.640 -0.011 0.000 0.213 66 D C 1.082 177.370 176.300 -0.020 0.000 1.130 66 D CA 0.121 54.072 54.000 -0.083 0.000 0.834 66 D CB -0.351 40.438 40.800 -0.017 0.000 0.985 66 D HN 0.735 nan 8.370 nan 0.000 0.504 67 G N 2.120 110.904 108.800 -0.026 0.000 2.189 67 G HA2 -0.399 3.555 3.960 -0.011 0.000 0.267 67 G HA3 -0.399 3.555 3.960 -0.011 0.000 0.267 67 G C 0.985 175.881 174.900 -0.008 0.000 0.975 67 G CA 0.645 45.734 45.100 -0.017 0.000 0.644 67 G HN 0.650 nan 8.290 nan 0.000 0.537 68 R N -1.076 119.425 120.500 0.001 0.000 2.549 68 R HA 0.335 4.668 4.340 -0.011 0.000 0.361 68 R C -0.305 175.990 176.300 -0.009 0.000 0.969 68 R CA 0.359 56.461 56.100 0.002 0.000 1.158 68 R CB 0.135 30.447 30.300 0.020 0.000 1.456 68 R HN 0.190 nan 8.270 nan 0.000 0.540 69 T N 3.507 118.048 114.554 -0.023 0.000 2.801 69 T HA 0.365 4.708 4.350 -0.011 0.000 0.306 69 T C -2.597 172.052 174.700 -0.085 0.000 1.020 69 T CA -1.529 60.540 62.100 -0.052 0.000 0.948 69 T CB 1.775 70.611 68.868 -0.055 0.000 0.962 69 T HN 0.001 nan 8.240 nan 0.000 0.465 70 P HA 0.325 nan 4.420 nan 0.000 0.267 70 P C 0.977 178.194 177.300 -0.139 0.000 1.209 70 P CA 0.559 63.603 63.100 -0.093 0.000 0.763 70 P CB 0.421 32.077 31.700 -0.075 0.000 0.816 71 G N 1.966 110.685 108.800 -0.135 0.000 2.137 71 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.237 71 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.237 71 G C 0.416 175.169 174.900 -0.246 0.000 1.002 71 G CA 0.054 45.049 45.100 -0.175 0.000 0.702 71 G HN 0.724 nan 8.290 nan 0.000 0.515 72 S N -0.357 115.222 115.700 -0.202 0.000 2.533 72 S HA 0.435 4.898 4.470 -0.011 0.000 0.282 72 S C 1.790 176.291 174.600 -0.164 0.000 1.304 72 S CA -0.056 58.016 58.200 -0.214 0.000 1.063 72 S CB 0.546 63.665 63.200 -0.135 0.000 0.881 72 S HN 0.346 nan 8.310 nan 0.000 0.493 73 R N 2.918 123.315 120.500 -0.172 0.000 2.210 73 R HA 0.093 4.426 4.340 -0.011 0.000 0.203 73 R C 0.565 176.833 176.300 -0.053 0.000 1.010 73 R CA 0.279 56.330 56.100 -0.081 0.000 1.008 73 R CB -1.147 29.148 30.300 -0.009 0.000 0.923 73 R HN 0.869 nan 8.270 nan 0.000 0.469 74 N N 1.337 120.006 118.700 -0.053 0.000 2.705 74 N HA -0.177 4.556 4.740 -0.011 0.000 0.255 74 N C 0.459 175.994 175.510 0.042 0.000 1.008 74 N CA 0.193 53.245 53.050 0.004 0.000 0.742 74 N CB -1.219 37.265 38.487 -0.005 0.000 0.906 74 N HN 0.258 nan 8.380 nan 0.000 0.541 75 L N -1.483 119.764 121.223 0.040 0.000 2.265 75 L HA -0.168 4.165 4.340 -0.011 0.000 0.215 75 L C 1.959 178.967 176.870 0.230 0.000 1.117 75 L CA 1.222 56.124 54.840 0.103 0.000 0.782 75 L CB -0.263 41.785 42.059 -0.019 0.000 0.914 75 L HN 0.480 nan 8.230 nan 0.000 0.441 76 c N -0.443 118.323 118.600 0.276 0.000 2.697 76 c HA 0.116 4.679 4.570 -0.011 0.000 0.267 76 c C 1.035 175.191 174.090 0.110 0.000 1.278 76 c CA -0.464 55.990 56.329 0.207 0.000 1.708 76 c CB -1.725 40.915 42.510 0.217 0.000 1.860 76 c HN 0.620 nan 8.230 nan 0.000 0.589 77 N N 1.246 119.998 118.700 0.087 0.000 2.714 77 N HA -0.183 4.550 4.740 -0.011 0.000 0.253 77 N C -0.669 174.858 175.510 0.029 0.000 1.024 77 N CA 0.674 53.752 53.050 0.046 0.000 0.726 77 N CB -1.063 37.447 38.487 0.039 0.000 0.908 77 N HN 0.777 nan 8.380 nan 0.000 0.542 78 I N -4.533 116.051 120.570 0.024 0.000 2.918 78 I HA 0.645 4.808 4.170 -0.011 0.000 0.301 78 I C -2.828 173.274 176.117 -0.026 0.000 1.312 78 I CA -2.442 58.859 61.300 0.002 0.000 1.007 78 I CB 2.612 40.615 38.000 0.006 0.000 1.281 78 I HN -0.282 nan 8.210 nan 0.000 0.440 79 P HA 0.174 nan 4.420 nan 0.000 0.279 79 P C 0.540 177.753 177.300 -0.145 0.000 1.239 79 P CA -0.199 62.849 63.100 -0.086 0.000 0.789 79 P CB 1.489 33.149 31.700 -0.066 0.000 0.933 80 c N 1.748 120.183 118.600 -0.276 0.000 2.403 80 c HA -0.144 4.419 4.570 -0.011 0.000 0.279 80 c C 2.949 176.802 174.090 -0.395 0.000 1.269 80 c CA 1.879 57.897 56.329 -0.519 0.000 1.774 80 c CB -1.958 39.779 42.510 -1.288 0.000 1.993 80 c HN 0.718 nan 8.230 nan 0.000 0.496 81 S N 1.772 117.325 115.700 -0.245 0.000 2.419 81 S HA -0.092 4.371 4.470 -0.011 0.000 0.233 81 S C 1.884 176.463 174.600 -0.034 0.000 1.016 81 S CA 1.279 59.428 58.200 -0.085 0.000 0.974 81 S CB -0.480 62.694 63.200 -0.043 0.000 0.786 81 S HN 0.663 nan 8.310 nan 0.000 0.492 82 A N 1.549 124.340 122.820 -0.049 0.000 2.067 82 A HA 0.253 4.566 4.320 -0.011 0.000 0.219 82 A C 2.072 179.653 177.584 -0.005 0.000 1.158 82 A CA 0.899 52.923 52.037 -0.020 0.000 0.661 82 A CB -0.668 18.317 19.000 -0.024 0.000 0.801 82 A HN 0.587 nan 8.150 nan 0.000 0.452 83 L N -0.795 120.427 121.223 -0.002 0.000 2.591 83 L HA 0.123 4.456 4.340 -0.011 0.000 0.228 83 L C 1.337 178.253 176.870 0.077 0.000 1.133 83 L CA 0.112 54.974 54.840 0.037 0.000 0.880 83 L CB -0.089 42.011 42.059 0.067 0.000 1.033 83 L HN 0.337 nan 8.230 nan 0.000 0.450 84 L N -1.549 119.722 121.223 0.080 0.000 2.640 84 L HA 0.148 4.481 4.340 -0.011 0.000 0.230 84 L C 1.276 178.194 176.870 0.081 0.000 1.123 84 L CA -0.116 54.785 54.840 0.103 0.000 0.900 84 L CB 0.233 42.366 42.059 0.124 0.000 1.146 84 L HN 0.080 nan 8.230 nan 0.000 0.484 85 S N 0.046 115.781 115.700 0.060 0.000 2.579 85 S HA -0.003 4.460 4.470 -0.011 0.000 0.275 85 S C 1.524 176.175 174.600 0.084 0.000 1.345 85 S CA 0.136 58.369 58.200 0.055 0.000 1.031 85 S CB 1.092 64.312 63.200 0.034 0.000 0.892 85 S HN 0.403 nan 8.310 nan 0.000 0.529 86 S N 1.737 117.485 115.700 0.079 0.000 2.481 86 S HA -0.038 4.425 4.470 -0.011 0.000 0.231 86 S C 0.313 175.012 174.600 0.164 0.000 0.996 86 S CA 0.458 58.724 58.200 0.110 0.000 0.942 86 S CB -0.328 62.886 63.200 0.023 0.000 0.768 86 S HN 0.775 nan 8.310 nan 0.000 0.520 87 D N 1.870 122.328 120.400 0.097 0.000 2.347 87 D HA 0.238 4.871 4.640 -0.011 0.000 0.235 87 D C 0.957 177.259 176.300 0.003 0.000 1.149 87 D CA -0.753 53.291 54.000 0.073 0.000 0.850 87 D CB 0.593 41.420 40.800 0.046 0.000 1.061 87 D HN 0.414 nan 8.370 nan 0.000 0.487 88 I N 0.856 121.382 120.570 -0.074 0.000 3.550 88 I HA -0.003 4.160 4.170 -0.011 0.000 0.295 88 I C 1.045 176.947 176.117 -0.358 0.000 1.291 88 I CA -0.075 61.088 61.300 -0.229 0.000 1.298 88 I CB -0.329 37.452 38.000 -0.366 0.000 1.026 88 I HN 0.123 nan 8.210 nan 0.000 0.491 89 T N 1.915 116.275 114.554 -0.323 0.000 2.635 89 T HA -0.229 4.114 4.350 -0.011 0.000 0.267 89 T C 2.170 176.766 174.700 -0.174 0.000 1.040 89 T CA 2.118 64.052 62.100 -0.277 0.000 1.156 89 T CB -0.307 68.534 68.868 -0.045 0.000 0.863 89 T HN 0.657 nan 8.240 nan 0.000 0.430 90 A N 1.151 123.907 122.820 -0.107 0.000 1.902 90 A HA -0.098 4.215 4.320 -0.011 0.000 0.217 90 A C 2.642 180.174 177.584 -0.087 0.000 1.181 90 A CA 2.020 54.014 52.037 -0.072 0.000 0.623 90 A CB -0.878 18.100 19.000 -0.037 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.638 114.999 115.700 -0.106 0.000 2.368 91 S HA -0.104 4.359 4.470 -0.011 0.000 0.224 91 S C 1.896 176.396 174.600 -0.166 0.000 1.029 91 S CA 1.341 59.482 58.200 -0.097 0.000 0.988 91 S CB -0.365 62.781 63.200 -0.090 0.000 0.838 91 S HN 0.335 nan 8.310 nan 0.000 0.462 92 V N 2.862 122.617 119.914 -0.266 0.000 2.358 92 V HA -0.144 3.970 4.120 -0.011 0.000 0.246 92 V C 2.088 177.991 176.094 -0.319 0.000 1.047 92 V CA 1.499 63.581 62.300 -0.363 0.000 1.035 92 V CB -0.716 30.835 31.823 -0.452 0.000 0.658 92 V HN 0.414 nan 8.190 nan 0.000 0.452 93 N N -0.707 117.860 118.700 -0.222 0.000 2.188 93 N HA -0.162 4.571 4.740 -0.011 0.000 0.184 93 N C 1.816 177.243 175.510 -0.139 0.000 1.018 93 N CA 1.685 54.634 53.050 -0.168 0.000 0.858 93 N CB -0.759 37.671 38.487 -0.095 0.000 0.989 93 N HN 0.554 nan 8.380 nan 0.000 0.426 94 c N 0.740 119.274 118.600 -0.111 0.000 2.457 94 c HA 0.224 4.787 4.570 -0.011 0.000 0.278 94 c C 2.713 176.702 174.090 -0.168 0.000 1.309 94 c CA 0.835 57.109 56.329 -0.091 0.000 1.735 94 c CB -1.170 41.321 42.510 -0.031 0.000 1.992 94 c HN 0.449 nan 8.230 nan 0.000 0.493 95 A N 0.432 123.177 122.820 -0.125 0.000 1.933 95 A HA -0.175 4.139 4.320 -0.011 0.000 0.218 95 A C 2.205 179.761 177.584 -0.046 0.000 1.175 95 A CA 1.757 53.802 52.037 0.015 0.000 0.628 95 A CB -0.567 18.419 19.000 -0.024 0.000 0.814 95 A HN 0.757 nan 8.150 nan 0.000 0.444 96 K N -0.414 119.827 120.400 -0.264 0.000 2.097 96 K HA -0.160 4.153 4.320 -0.011 0.000 0.206 96 K C 2.175 178.755 176.600 -0.033 0.000 1.049 96 K CA 1.604 57.692 56.287 -0.331 0.000 0.933 96 K CB -0.113 32.026 32.500 -0.601 0.000 0.717 96 K HN 0.558 nan 8.250 nan 0.000 0.442 97 K N 1.372 121.723 120.400 -0.081 0.000 2.062 97 K HA -0.081 4.233 4.320 -0.011 0.000 0.205 97 K C 1.995 178.511 176.600 -0.140 0.000 1.051 97 K CA 0.973 57.240 56.287 -0.033 0.000 0.941 97 K CB -0.001 32.503 32.500 0.006 0.000 0.719 97 K HN 0.012 nan 8.250 nan 0.000 0.440 98 I N 0.638 120.941 120.570 -0.445 0.000 2.179 98 I HA -0.257 3.906 4.170 -0.011 0.000 0.242 98 I C 2.328 178.305 176.117 -0.234 0.000 1.088 98 I CA 0.970 61.850 61.300 -0.699 0.000 1.357 98 I CB -0.279 37.102 38.000 -1.033 0.000 1.051 98 I HN 0.060 nan 8.210 nan 0.000 0.409 99 V N -0.006 119.921 119.914 0.022 0.000 2.759 99 V HA -0.215 3.898 4.120 -0.011 0.000 0.256 99 V C 2.248 178.437 176.094 0.158 0.000 1.080 99 V CA 2.100 64.490 62.300 0.149 0.000 1.101 99 V CB -0.067 31.986 31.823 0.384 0.000 0.698 99 V HN 0.377 nan 8.190 nan 0.000 0.477 100 S N -0.606 115.194 115.700 0.167 0.000 2.527 100 S HA -0.057 4.406 4.470 -0.011 0.000 0.222 100 S C 1.299 175.956 174.600 0.096 0.000 0.985 100 S CA 0.728 59.020 58.200 0.152 0.000 0.921 100 S CB -0.119 63.188 63.200 0.178 0.000 0.772 100 S HN 0.764 nan 8.310 nan 0.000 0.529 101 D N 1.599 122.044 120.400 0.074 0.000 2.173 101 D HA -0.057 4.576 4.640 -0.011 0.000 0.205 101 D C 1.726 178.054 176.300 0.048 0.000 1.002 101 D CA 2.159 56.206 54.000 0.078 0.000 0.881 101 D CB -0.242 40.614 40.800 0.093 0.000 1.062 101 D HN 0.400 nan 8.370 nan 0.000 0.459 102 G N -2.323 106.495 108.800 0.029 0.000 3.159 102 G HA2 -0.059 3.894 3.960 -0.011 0.000 0.185 102 G HA3 -0.059 3.894 3.960 -0.011 0.000 0.185 102 G C 0.738 175.655 174.900 0.028 0.000 1.523 102 G CA -0.128 44.986 45.100 0.023 0.000 0.752 102 G HN 0.135 nan 8.290 nan 0.000 0.964 103 N N 1.658 120.365 118.700 0.012 0.000 2.322 103 N HA 0.279 5.012 4.740 -0.011 0.000 0.194 103 N C 1.549 177.082 175.510 0.040 0.000 1.126 103 N CA 0.961 54.028 53.050 0.028 0.000 0.845 103 N CB 0.956 39.447 38.487 0.007 0.000 0.976 103 N HN 0.668 nan 8.380 nan 0.000 0.475 104 G N 1.897 110.715 108.800 0.030 0.000 2.596 104 G HA2 -0.364 3.589 3.960 -0.011 0.000 0.295 104 G HA3 -0.364 3.589 3.960 -0.011 0.000 0.295 104 G C 0.839 175.623 174.900 -0.194 0.000 1.240 104 G CA 0.398 45.502 45.100 0.008 0.000 0.985 104 G HN 0.266 nan 8.290 nan 0.000 0.555 105 M N 1.674 120.933 119.600 -0.568 0.000 2.686 105 M HA 0.022 4.495 4.480 -0.011 0.000 0.246 105 M C 1.983 178.174 176.300 -0.182 0.000 1.096 105 M CA 0.587 55.417 55.300 -0.784 0.000 1.076 105 M CB -0.388 30.821 32.600 -2.318 0.000 1.504 105 M HN 0.466 nan 8.290 nan 0.000 0.524 106 N N 0.945 119.690 118.700 0.075 0.000 2.520 106 N HA -0.056 4.677 4.740 -0.011 0.000 0.185 106 N C 1.577 177.169 175.510 0.136 0.000 1.068 106 N CA 0.952 54.183 53.050 0.300 0.000 0.911 106 N CB 0.002 38.635 38.487 0.244 0.000 0.961 106 N HN 0.340 nan 8.380 nan 0.000 0.446 107 A N 0.100 122.889 122.820 -0.052 0.000 2.125 107 A HA -0.094 4.220 4.320 -0.011 0.000 0.219 107 A C 0.558 177.973 177.584 -0.282 0.000 1.156 107 A CA 0.451 52.335 52.037 -0.254 0.000 0.671 107 A CB -0.176 18.487 19.000 -0.561 0.000 0.794 107 A HN 0.276 nan 8.150 nan 0.000 0.459 108 W N 0.268 121.580 121.300 0.020 0.000 2.283 108 W HA 0.382 5.036 4.660 -0.011 0.000 0.317 108 W C 0.617 177.216 176.519 0.133 0.000 1.042 108 W CA -0.947 56.433 57.345 0.057 0.000 1.348 108 W CB 0.984 30.448 29.460 0.006 0.000 1.216 108 W HN -0.022 nan 8.180 nan 0.000 0.404 109 V N 3.628 123.691 119.914 0.249 0.000 2.324 109 V HA -0.359 3.754 4.120 -0.011 0.000 0.250 109 V C 2.311 178.503 176.094 0.164 0.000 1.060 109 V CA 2.770 65.172 62.300 0.171 0.000 1.042 109 V CB -1.074 30.815 31.823 0.109 0.000 0.650 109 V HN 0.674 nan 8.190 nan 0.000 0.450 110 A N -1.215 121.725 122.820 0.200 0.000 1.972 110 A HA -0.261 4.053 4.320 -0.011 0.000 0.219 110 A C 1.933 179.612 177.584 0.158 0.000 1.169 110 A CA 1.805 53.931 52.037 0.149 0.000 0.635 110 A CB -0.794 18.319 19.000 0.188 0.000 0.810 110 A HN 0.758 nan 8.150 nan 0.000 0.446 111 W N 0.438 121.778 121.300 0.066 0.000 2.379 111 W HA -0.092 4.561 4.660 -0.012 0.000 0.307 111 W C 2.378 178.909 176.519 0.020 0.000 1.200 111 W CA 1.743 59.092 57.345 0.007 0.000 1.297 111 W CB -0.194 29.234 29.460 -0.054 0.000 1.140 111 W HN 0.241 nan 8.180 nan 0.000 0.507 112 R N 0.145 120.700 120.500 0.091 0.000 2.081 112 R HA -0.170 4.163 4.340 -0.011 0.000 0.235 112 R C 1.594 177.772 176.300 -0.202 0.000 1.131 112 R CA 1.798 57.825 56.100 -0.121 0.000 0.960 112 R CB -0.510 29.859 30.300 0.115 0.000 0.856 112 R HN 0.183 nan 8.270 nan 0.000 0.436 113 N N -0.096 118.535 118.700 -0.115 0.000 2.424 113 N HA -0.013 4.720 4.740 -0.011 0.000 0.178 113 N C 0.784 176.183 175.510 -0.184 0.000 1.060 113 N CA 0.758 53.730 53.050 -0.129 0.000 0.901 113 N CB 0.371 38.808 38.487 -0.083 0.000 0.979 113 N HN 0.277 nan 8.380 nan 0.000 0.451 114 R N -1.717 118.653 120.500 -0.217 0.000 2.544 114 R HA 0.339 4.673 4.340 -0.011 0.000 0.303 114 R C 0.734 176.956 176.300 -0.130 0.000 0.939 114 R CA 0.029 55.977 56.100 -0.254 0.000 1.102 114 R CB 0.474 30.456 30.300 -0.529 0.000 1.440 114 R HN 0.104 nan 8.270 nan 0.000 0.532 115 c N 0.488 118.937 118.600 -0.253 0.000 2.426 115 c HA 0.191 4.754 4.570 -0.011 0.000 0.436 115 c C 0.975 174.782 174.090 -0.472 0.000 1.380 115 c CA -0.408 55.767 56.329 -0.257 0.000 2.446 115 c CB 0.167 42.512 42.510 -0.274 0.000 2.794 115 c HN 0.255 nan 8.230 nan 0.000 0.559 116 K N 1.417 121.220 120.400 -0.994 0.000 2.491 116 K HA 0.299 4.613 4.320 -0.011 0.000 0.279 116 K C 1.045 177.424 176.600 -0.368 0.000 1.026 116 K CA 1.309 57.047 56.287 -0.914 0.000 1.070 116 K CB -0.237 31.548 32.500 -1.193 0.000 0.887 116 K HN 0.693 nan 8.250 nan 0.000 0.481 117 G N 2.574 111.260 108.800 -0.190 0.000 2.143 117 G HA2 -0.273 3.680 3.960 -0.011 0.000 0.248 117 G HA3 -0.273 3.680 3.960 -0.011 0.000 0.248 117 G C 0.051 174.921 174.900 -0.050 0.000 0.991 117 G CA 0.628 45.675 45.100 -0.089 0.000 0.689 117 G HN 0.867 nan 8.290 nan 0.000 0.522 118 T N -3.098 111.440 114.554 -0.027 0.000 2.910 118 T HA 0.589 4.932 4.350 -0.011 0.000 0.287 118 T C -0.460 174.284 174.700 0.072 0.000 1.050 118 T CA 0.047 62.164 62.100 0.028 0.000 1.011 118 T CB 2.297 71.205 68.868 0.065 0.000 1.195 118 T HN 0.046 nan 8.240 nan 0.000 0.540 119 D N 1.276 121.723 120.400 0.079 0.000 2.470 119 D HA 0.195 4.829 4.640 -0.011 0.000 0.226 119 D C 1.580 177.975 176.300 0.158 0.000 1.196 119 D CA -0.453 53.599 54.000 0.086 0.000 0.979 119 D CB -0.038 40.786 40.800 0.040 0.000 1.059 119 D HN 0.531 nan 8.370 nan 0.000 0.515 120 V N 1.289 121.340 119.914 0.229 0.000 3.141 120 V HA -0.168 3.945 4.120 -0.011 0.000 0.265 120 V C 1.729 178.039 176.094 0.360 0.000 1.126 120 V CA 0.972 63.515 62.300 0.406 0.000 1.141 120 V CB -0.670 31.350 31.823 0.327 0.000 0.743 120 V HN 0.234 nan 8.190 nan 0.000 0.492 121 Q N 1.755 121.677 119.800 0.202 0.000 2.226 121 Q HA 0.077 4.410 4.340 -0.011 0.000 0.204 121 Q C 2.373 178.440 176.000 0.112 0.000 0.975 121 Q CA 1.930 57.823 55.803 0.150 0.000 0.866 121 Q CB -0.809 27.985 28.738 0.095 0.000 0.915 121 Q HN 0.754 nan 8.270 nan 0.000 0.440 122 A N -0.641 122.203 122.820 0.040 0.000 2.076 122 A HA -0.168 4.145 4.320 -0.011 0.000 0.220 122 A C 1.343 178.835 177.584 -0.154 0.000 1.160 122 A CA 0.943 52.919 52.037 -0.101 0.000 0.653 122 A CB -0.880 17.989 19.000 -0.219 0.000 0.801 122 A HN 0.570 nan 8.150 nan 0.000 0.455 123 W N -0.022 121.317 121.300 0.064 0.000 2.595 123 W HA 0.074 4.726 4.660 -0.013 0.000 0.257 123 W C 1.694 178.247 176.519 0.057 0.000 1.267 123 W CA 0.910 58.297 57.345 0.070 0.000 1.300 123 W CB -0.089 29.422 29.460 0.084 0.000 1.120 123 W HN 0.507 nan 8.180 nan 0.000 0.618 124 I N -1.631 119.072 120.570 0.222 0.000 4.082 124 I HA 0.366 4.529 4.170 -0.011 0.000 0.337 124 I C 1.062 177.228 176.117 0.080 0.000 1.352 124 I CA -0.666 60.720 61.300 0.144 0.000 1.097 124 I CB -0.251 37.831 38.000 0.136 0.000 1.048 124 I HN -0.383 nan 8.210 nan 0.000 0.393 125 R N 2.586 123.117 120.500 0.052 0.000 2.570 125 R HA 0.349 4.683 4.340 -0.011 0.000 0.277 125 R C 1.169 177.479 176.300 0.017 0.000 1.039 125 R CA 1.338 57.452 56.100 0.022 0.000 1.065 125 R CB 0.074 30.370 30.300 -0.007 0.000 0.964 125 R HN 0.571 nan 8.270 nan 0.000 0.428 126 G N 2.373 111.182 108.800 0.015 0.000 2.225 126 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.254 126 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.254 126 G C 0.058 174.969 174.900 0.018 0.000 0.988 126 G CA 0.224 45.332 45.100 0.013 0.000 0.625 126 G HN 0.760 nan 8.290 nan 0.000 0.527 127 c N 1.111 119.727 118.600 0.026 0.000 2.527 127 c HA 0.611 5.174 4.570 -0.011 0.000 0.396 127 c C 1.150 175.253 174.090 0.021 0.000 1.289 127 c CA -0.607 55.737 56.329 0.026 0.000 2.047 127 c CB 0.668 43.199 42.510 0.035 0.000 2.568 127 c HN 0.593 nan 8.230 nan 0.000 0.573 128 R N 3.233 123.743 120.500 0.016 0.000 2.220 128 R HA 0.528 4.861 4.340 -0.011 0.000 0.340 128 R C -0.719 175.589 176.300 0.014 0.000 1.076 128 R CA -0.053 56.055 56.100 0.013 0.000 0.920 128 R CB -0.046 30.259 30.300 0.009 0.000 1.062 128 R HN 0.745 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 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