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 1bwi_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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 1 K CB 0.000 32.398 32.500 -0.171 0.000 1.064 2 V N 5.165 125.074 119.914 -0.008 0.000 2.333 2 V HA 0.395 4.508 4.120 -0.012 0.000 0.274 2 V C -0.192 175.935 176.094 0.056 0.000 1.028 2 V CA -0.538 61.821 62.300 0.099 0.000 0.851 2 V CB 0.244 32.122 31.823 0.091 0.000 1.000 2 V HN 0.545 nan 8.190 nan 0.000 0.456 3 F N 2.588 122.560 119.950 0.038 0.000 2.406 3 F HA 0.557 5.086 4.527 0.003 0.000 0.327 3 F C 1.290 177.019 175.800 -0.118 0.000 1.153 3 F CA 0.555 58.515 58.000 -0.067 0.000 1.218 3 F CB 0.771 39.671 39.000 -0.166 0.000 1.215 3 F HN 0.527 nan 8.300 nan 0.000 0.570 4 G N 1.314 110.146 108.800 0.054 0.000 2.451 4 G HA2 0.270 4.223 3.960 -0.012 0.000 0.303 4 G HA3 0.270 4.223 3.960 -0.012 0.000 0.303 4 G C 0.658 175.425 174.900 -0.221 0.000 1.166 4 G CA -0.615 44.469 45.100 -0.026 0.000 0.884 4 G HN 0.755 nan 8.290 nan 0.000 0.514 5 R N 0.194 120.555 120.500 -0.232 0.000 2.097 5 R HA -0.161 4.171 4.340 -0.012 0.000 0.236 5 R C 2.339 178.535 176.300 -0.173 0.000 1.135 5 R CA 2.398 58.312 56.100 -0.309 0.000 0.934 5 R CB -0.658 29.685 30.300 0.071 0.000 0.846 5 R HN 0.551 nan 8.270 nan 0.000 0.431 6 c N 0.395 118.964 118.600 -0.051 0.000 2.435 6 c HA -0.016 4.547 4.570 -0.012 0.000 0.279 6 c C 2.523 176.604 174.090 -0.015 0.000 1.321 6 c CA 0.630 56.949 56.329 -0.017 0.000 1.752 6 c CB -0.791 41.724 42.510 0.009 0.000 1.959 6 c HN 0.653 nan 8.230 nan 0.000 0.500 7 E N 0.684 120.887 120.200 0.004 0.000 2.077 7 E HA -0.233 4.109 4.350 -0.012 0.000 0.193 7 E C 2.056 178.719 176.600 0.105 0.000 0.989 7 E CA 1.087 57.537 56.400 0.083 0.000 0.800 7 E CB -0.161 29.616 29.700 0.128 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.882 122.091 121.223 -0.023 0.000 2.056 8 L HA -0.060 4.272 4.340 -0.012 0.000 0.207 8 L C 2.292 179.024 176.870 -0.229 0.000 1.078 8 L CA 2.119 56.762 54.840 -0.328 0.000 0.749 8 L CB -0.775 40.920 42.059 -0.608 0.000 0.901 8 L HN 0.167 nan 8.230 nan 0.000 0.433 9 A N -0.259 122.475 122.820 -0.144 0.000 1.892 9 A HA -0.221 4.092 4.320 -0.012 0.000 0.218 9 A C 2.471 180.030 177.584 -0.042 0.000 1.188 9 A CA 2.314 54.312 52.037 -0.063 0.000 0.631 9 A CB -1.337 17.659 19.000 -0.007 0.000 0.822 9 A HN 0.598 nan 8.150 nan 0.000 0.447 10 A N -0.360 122.446 122.820 -0.023 0.000 1.877 10 A HA 0.146 4.459 4.320 -0.012 0.000 0.216 10 A C 2.541 180.123 177.584 -0.003 0.000 1.186 10 A CA 2.297 54.331 52.037 -0.005 0.000 0.620 10 A CB -1.099 17.908 19.000 0.013 0.000 0.822 10 A HN 1.148 nan 8.150 nan 0.000 0.443 11 A N -0.602 122.221 122.820 0.006 0.000 1.902 11 A HA -0.129 4.183 4.320 -0.012 0.000 0.217 11 A C 2.276 179.897 177.584 0.062 0.000 1.181 11 A CA 1.865 53.935 52.037 0.056 0.000 0.623 11 A CB -0.544 18.479 19.000 0.038 0.000 0.818 11 A HN 0.539 nan 8.150 nan 0.000 0.443 12 M N -0.991 118.559 119.600 -0.083 0.000 2.175 12 M HA -0.130 4.343 4.480 -0.012 0.000 0.264 12 M C 2.280 178.520 176.300 -0.100 0.000 1.063 12 M CA 1.894 57.110 55.300 -0.141 0.000 1.119 12 M CB -0.286 32.187 32.600 -0.212 0.000 1.377 12 M HN 0.472 nan 8.290 nan 0.000 0.415 13 K N 0.640 121.003 120.400 -0.061 0.000 2.026 13 K HA -0.197 4.116 4.320 -0.012 0.000 0.208 13 K C 2.140 178.704 176.600 -0.059 0.000 1.048 13 K CA 1.434 57.694 56.287 -0.046 0.000 0.929 13 K CB -0.108 32.381 32.500 -0.019 0.000 0.713 13 K HN 0.159 nan 8.250 nan 0.000 0.439 14 R N -0.281 120.179 120.500 -0.067 0.000 2.120 14 R HA -0.140 4.193 4.340 -0.012 0.000 0.234 14 R C 1.053 177.207 176.300 -0.244 0.000 1.123 14 R CA 1.698 57.712 56.100 -0.144 0.000 0.975 14 R CB -0.136 30.061 30.300 -0.171 0.000 0.866 14 R HN 0.377 nan 8.270 nan 0.000 0.446 15 H N -1.480 117.514 119.070 -0.128 0.000 2.536 15 H HA 0.211 4.758 4.556 -0.014 0.000 0.276 15 H C 0.798 176.009 175.328 -0.194 0.000 1.019 15 H CA 0.698 56.650 56.048 -0.160 0.000 1.159 15 H CB 0.801 30.444 29.762 -0.199 0.000 1.373 15 H HN 0.529 nan 8.280 nan 0.000 0.584 16 G N 0.423 109.170 108.800 -0.088 0.000 2.147 16 G HA2 -0.283 3.669 3.960 -0.012 0.000 0.244 16 G HA3 -0.283 3.669 3.960 -0.012 0.000 0.244 16 G C 0.918 175.739 174.900 -0.131 0.000 1.005 16 G CA 0.415 45.467 45.100 -0.079 0.000 0.713 16 G HN 0.453 nan 8.290 nan 0.000 0.515 17 L N -0.116 120.952 121.223 -0.257 0.000 2.341 17 L HA 0.148 4.481 4.340 -0.012 0.000 0.214 17 L C 1.333 178.114 176.870 -0.148 0.000 1.115 17 L CA 0.427 54.985 54.840 -0.470 0.000 0.820 17 L CB -0.027 41.459 42.059 -0.956 0.000 0.944 17 L HN 0.278 nan 8.230 nan 0.000 0.452 18 D N 1.240 121.633 120.400 -0.012 0.000 2.389 18 D HA -0.073 4.560 4.640 -0.012 0.000 0.263 18 D C 0.577 176.977 176.300 0.167 0.000 1.255 18 D CA 0.545 54.615 54.000 0.117 0.000 0.914 18 D CB 0.098 40.943 40.800 0.075 0.000 1.116 18 D HN 0.063 nan 8.370 nan 0.000 0.502 19 N N 2.346 121.202 118.700 0.260 0.000 2.850 19 N HA -0.292 4.440 4.740 -0.012 0.000 0.249 19 N C -0.779 174.874 175.510 0.237 0.000 1.060 19 N CA 0.280 53.461 53.050 0.218 0.000 0.825 19 N CB -1.715 36.840 38.487 0.113 0.000 1.132 19 N HN 0.556 nan 8.380 nan 0.000 0.564 20 Y N 2.639 123.071 120.300 0.220 0.000 2.650 20 Y HA 0.027 4.570 4.550 -0.011 0.000 0.331 20 Y C 1.260 177.349 175.900 0.315 0.000 1.165 20 Y CA 0.593 58.803 58.100 0.183 0.000 1.473 20 Y CB 0.397 38.895 38.460 0.064 0.000 1.224 20 Y HN 0.041 nan 8.280 nan 0.000 0.533 21 R N 3.925 124.281 120.500 -0.240 0.000 3.641 21 R HA -0.204 4.129 4.340 -0.012 0.000 0.286 21 R C 0.994 177.285 176.300 -0.015 0.000 1.153 21 R CA 0.975 57.028 56.100 -0.079 0.000 0.775 21 R CB -2.202 28.166 30.300 0.113 0.000 1.215 21 R HN 1.460 nan 8.270 nan 0.000 0.474 22 G N -1.554 107.222 108.800 -0.040 0.000 2.159 22 G HA2 -0.376 3.577 3.960 -0.012 0.000 0.256 22 G HA3 -0.376 3.577 3.960 -0.012 0.000 0.256 22 G C -0.224 174.541 174.900 -0.225 0.000 0.977 22 G CA 0.491 45.501 45.100 -0.149 0.000 0.652 22 G HN 0.374 nan 8.290 nan 0.000 0.531 23 Y N 2.422 122.789 120.300 0.111 0.000 2.404 23 Y HA 0.520 5.062 4.550 -0.012 0.000 0.344 23 Y C 1.273 177.287 175.900 0.190 0.000 0.970 23 Y CA -0.271 57.866 58.100 0.063 0.000 1.180 23 Y CB 1.024 39.384 38.460 -0.166 0.000 1.138 23 Y HN 0.382 nan 8.280 nan 0.000 0.510 24 S N 2.305 118.144 115.700 0.232 0.000 2.569 24 S HA -0.050 4.412 4.470 -0.012 0.000 0.274 24 S C 1.200 175.994 174.600 0.322 0.000 1.353 24 S CA -0.710 57.631 58.200 0.235 0.000 1.023 24 S CB 0.708 64.007 63.200 0.164 0.000 0.876 24 S HN 0.761 nan 8.310 nan 0.000 0.540 25 L N 2.796 124.196 121.223 0.294 0.000 2.081 25 L HA 0.051 4.383 4.340 -0.012 0.000 0.212 25 L C 2.463 179.497 176.870 0.272 0.000 1.080 25 L CA 2.442 57.466 54.840 0.307 0.000 0.754 25 L CB -1.518 40.646 42.059 0.176 0.000 0.893 25 L HN 1.015 nan 8.230 nan 0.000 0.433 26 G N -0.958 107.984 108.800 0.237 0.000 2.450 26 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.220 26 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.220 26 G C 1.486 176.518 174.900 0.220 0.000 1.130 26 G CA 0.864 46.126 45.100 0.270 0.000 0.760 26 G HN 0.491 nan 8.290 nan 0.000 0.557 27 N N 0.157 118.956 118.700 0.164 0.000 2.142 27 N HA -0.107 4.625 4.740 -0.012 0.000 0.186 27 N C 2.002 177.405 175.510 -0.179 0.000 1.023 27 N CA 1.202 54.297 53.050 0.075 0.000 0.852 27 N CB -0.287 38.189 38.487 -0.018 0.000 0.998 27 N HN 0.584 nan 8.380 nan 0.000 0.424 28 W N 1.263 122.505 121.300 -0.097 0.000 2.381 28 W HA -0.042 4.611 4.660 -0.012 0.000 0.301 28 W C 2.361 178.740 176.519 -0.234 0.000 1.205 28 W CA 0.117 57.312 57.345 -0.251 0.000 1.285 28 W CB -0.712 28.607 29.460 -0.235 0.000 1.133 28 W HN -0.192 nan 8.180 nan 0.000 0.521 29 V N -0.479 119.466 119.914 0.051 0.000 2.358 29 V HA -0.323 3.790 4.120 -0.012 0.000 0.246 29 V C 2.179 178.081 176.094 -0.319 0.000 1.047 29 V CA 1.706 63.986 62.300 -0.034 0.000 1.035 29 V CB -1.167 30.696 31.823 0.066 0.000 0.658 29 V HN 0.426 nan 8.190 nan 0.000 0.452 30 c N 0.420 118.682 118.600 -0.563 0.000 2.432 30 c HA -0.109 4.453 4.570 -0.012 0.000 0.277 30 c C 3.098 176.869 174.090 -0.531 0.000 1.249 30 c CA 0.933 56.630 56.329 -1.052 0.000 1.725 30 c CB -1.189 40.978 42.510 -0.572 0.000 2.028 30 c HN 0.582 nan 8.230 nan 0.000 0.477 31 A N 0.428 123.117 122.820 -0.219 0.000 1.877 31 A HA 0.067 4.379 4.320 -0.012 0.000 0.216 31 A C 2.494 179.947 177.584 -0.218 0.000 1.186 31 A CA 2.383 54.334 52.037 -0.143 0.000 0.620 31 A CB -1.260 17.540 19.000 -0.334 0.000 0.822 31 A HN 0.863 nan 8.150 nan 0.000 0.443 32 A N -0.051 122.633 122.820 -0.226 0.000 1.902 32 A HA -0.180 4.133 4.320 -0.012 0.000 0.217 32 A C 2.065 179.462 177.584 -0.312 0.000 1.181 32 A CA 2.484 54.437 52.037 -0.140 0.000 0.623 32 A CB -0.455 18.559 19.000 0.024 0.000 0.818 32 A HN 0.509 nan 8.150 nan 0.000 0.443 33 K N -0.560 119.437 120.400 -0.671 0.000 2.009 33 K HA -0.134 4.178 4.320 -0.012 0.000 0.210 33 K C 1.291 177.353 176.600 -0.897 0.000 1.049 33 K CA 2.020 57.481 56.287 -1.377 0.000 0.929 33 K CB -0.649 30.764 32.500 -1.812 0.000 0.714 33 K HN 0.359 nan 8.250 nan 0.000 0.440 34 F N 1.141 120.866 119.950 -0.374 0.000 2.615 34 F HA 0.128 4.649 4.527 -0.010 0.000 0.297 34 F C 2.033 177.759 175.800 -0.122 0.000 1.124 34 F CA 0.551 58.427 58.000 -0.206 0.000 1.451 34 F CB -0.053 38.861 39.000 -0.144 0.000 1.103 34 F HN 0.104 nan 8.300 nan 0.000 0.569 35 E N -0.373 119.834 120.200 0.012 0.000 2.122 35 E HA -0.030 4.312 4.350 -0.012 0.000 0.190 35 E C 1.798 178.409 176.600 0.018 0.000 0.977 35 E CA 1.500 57.932 56.400 0.054 0.000 0.820 35 E CB -0.164 29.580 29.700 0.072 0.000 0.770 35 E HN 0.401 nan 8.360 nan 0.000 0.462 36 S N -0.737 114.936 115.700 -0.045 0.000 2.817 36 S HA 0.106 4.569 4.470 -0.012 0.000 0.262 36 S C 0.400 174.960 174.600 -0.066 0.000 1.051 36 S CA 0.069 58.256 58.200 -0.022 0.000 1.185 36 S CB 0.198 63.413 63.200 0.025 0.000 1.152 36 S HN 0.065 nan 8.310 nan 0.000 0.653 37 N N 1.222 119.792 118.700 -0.218 0.000 2.735 37 N HA -0.220 4.512 4.740 -0.012 0.000 0.248 37 N C -0.429 174.967 175.510 -0.189 0.000 1.083 37 N CA 0.899 53.750 53.050 -0.331 0.000 0.703 37 N CB -2.353 36.052 38.487 -0.137 0.000 1.005 37 N HN 0.577 nan 8.380 nan 0.000 0.550 38 F N -3.854 116.073 119.950 -0.038 0.000 2.953 38 F HA -0.271 4.248 4.527 -0.013 0.000 0.292 38 F C 0.773 176.634 175.800 0.102 0.000 0.747 38 F CA 0.734 58.743 58.000 0.015 0.000 1.222 38 F CB -2.113 36.919 39.000 0.053 0.000 1.457 38 F HN 0.422 nan 8.300 nan 0.000 0.383 39 N N 0.861 119.686 118.700 0.209 0.000 2.426 39 N HA 0.292 5.024 4.740 -0.012 0.000 0.257 39 N C 1.183 176.786 175.510 0.154 0.000 1.002 39 N CA 0.574 53.726 53.050 0.170 0.000 0.942 39 N CB 1.232 39.780 38.487 0.101 0.000 1.112 39 N HN 0.204 nan 8.380 nan 0.000 0.499 40 T N 0.775 115.441 114.554 0.185 0.000 2.962 40 T HA -0.126 4.217 4.350 -0.012 0.000 0.270 40 T C 0.982 175.754 174.700 0.120 0.000 1.088 40 T CA 1.203 63.398 62.100 0.157 0.000 1.127 40 T CB -0.081 68.898 68.868 0.185 0.000 0.883 40 T HN 0.583 nan 8.240 nan 0.000 0.493 41 Q N 0.774 120.635 119.800 0.103 0.000 2.360 41 Q HA 0.452 4.785 4.340 -0.012 0.000 0.202 41 Q C 0.826 176.872 176.000 0.077 0.000 0.915 41 Q CA -0.181 55.676 55.803 0.089 0.000 0.943 41 Q CB 0.136 28.916 28.738 0.070 0.000 1.064 41 Q HN 0.701 nan 8.270 nan 0.000 0.511 42 A N 1.824 124.687 122.820 0.071 0.000 2.511 42 A HA 0.272 4.585 4.320 -0.012 0.000 0.242 42 A C 0.379 177.968 177.584 0.008 0.000 1.069 42 A CA 0.312 52.373 52.037 0.039 0.000 0.763 42 A CB 0.119 19.142 19.000 0.039 0.000 1.001 42 A HN 0.225 nan 8.150 nan 0.000 0.498 43 T N 0.239 114.763 114.554 -0.050 0.000 2.933 43 T HA 0.686 5.029 4.350 -0.012 0.000 0.305 43 T C -0.914 173.700 174.700 -0.144 0.000 1.092 43 T CA -0.955 61.036 62.100 -0.182 0.000 1.008 43 T CB 1.372 70.105 68.868 -0.224 0.000 1.102 43 T HN 0.598 nan 8.240 nan 0.000 0.469 44 N N 0.352 118.942 118.700 -0.184 0.000 2.397 44 N HA 0.570 5.303 4.740 -0.012 0.000 0.291 44 N C -1.277 174.164 175.510 -0.115 0.000 1.065 44 N CA -0.840 52.147 53.050 -0.104 0.000 0.884 44 N CB 2.141 40.600 38.487 -0.047 0.000 1.551 44 N HN 0.567 nan 8.380 nan 0.000 0.487 45 R N 1.276 121.730 120.500 -0.078 0.000 2.410 45 R HA 0.410 4.742 4.340 -0.012 0.000 0.288 45 R C -0.823 175.460 176.300 -0.027 0.000 1.051 45 R CA -0.188 55.878 56.100 -0.057 0.000 1.021 45 R CB 0.217 30.494 30.300 -0.038 0.000 1.032 45 R HN 0.628 nan 8.270 nan 0.000 0.481 46 N N 0.047 118.739 118.700 -0.014 0.000 2.459 46 N HA 0.238 4.971 4.740 -0.012 0.000 0.288 46 N C 0.221 175.732 175.510 0.001 0.000 1.186 46 N CA -0.677 52.374 53.050 0.002 0.000 0.917 46 N CB 1.545 40.042 38.487 0.017 0.000 1.219 46 N HN 0.504 nan 8.380 nan 0.000 0.525 47 T N -0.255 114.302 114.554 0.005 0.000 2.737 47 T HA -0.183 4.159 4.350 -0.012 0.000 0.269 47 T C 1.005 175.704 174.700 -0.000 0.000 1.040 47 T CA 1.517 63.619 62.100 0.003 0.000 1.142 47 T CB -0.378 68.494 68.868 0.006 0.000 0.861 47 T HN 0.706 nan 8.240 nan 0.000 0.456 48 D N 0.447 120.848 120.400 0.001 0.000 2.363 48 D HA 0.156 4.789 4.640 -0.012 0.000 0.226 48 D C 1.533 177.822 176.300 -0.019 0.000 1.020 48 D CA 0.801 54.795 54.000 -0.009 0.000 0.892 48 D CB -0.714 40.080 40.800 -0.009 0.000 0.900 48 D HN 0.494 nan 8.370 nan 0.000 0.531 49 G N 0.077 108.870 108.800 -0.012 0.000 2.217 49 G HA2 -0.303 3.649 3.960 -0.012 0.000 0.246 49 G HA3 -0.303 3.649 3.960 -0.012 0.000 0.246 49 G C 0.489 175.385 174.900 -0.007 0.000 0.990 49 G CA 0.492 45.584 45.100 -0.012 0.000 0.627 49 G HN 0.835 nan 8.290 nan 0.000 0.522 50 S N -0.377 115.319 115.700 -0.007 0.000 2.624 50 S HA 0.744 5.206 4.470 -0.012 0.000 0.263 50 S C -0.003 174.613 174.600 0.025 0.000 1.287 50 S CA 0.737 58.946 58.200 0.014 0.000 0.990 50 S CB 2.014 65.215 63.200 0.001 0.000 0.950 50 S HN 0.743 nan 8.310 nan 0.000 0.561 51 T N 1.226 115.818 114.554 0.064 0.000 2.909 51 T HA 0.482 4.825 4.350 -0.012 0.000 0.299 51 T C -1.683 172.970 174.700 -0.079 0.000 1.073 51 T CA -0.707 61.348 62.100 -0.074 0.000 0.999 51 T CB 1.484 70.234 68.868 -0.196 0.000 1.098 51 T HN 0.624 nan 8.240 nan 0.000 0.477 52 D N 1.429 121.712 120.400 -0.195 0.000 2.168 52 D HA 0.473 5.105 4.640 -0.012 0.000 0.246 52 D C -0.957 175.197 176.300 -0.243 0.000 1.050 52 D CA 0.012 53.985 54.000 -0.045 0.000 0.857 52 D CB 0.985 41.800 40.800 0.026 0.000 1.169 52 D HN 0.394 nan 8.370 nan 0.000 0.453 53 Y N 0.258 120.619 120.300 0.101 0.000 2.462 53 Y HA 0.536 5.078 4.550 -0.014 0.000 0.346 53 Y C 1.077 177.027 175.900 0.084 0.000 0.976 53 Y CA -0.521 57.629 58.100 0.084 0.000 1.044 53 Y CB 2.192 40.698 38.460 0.077 0.000 1.230 53 Y HN 0.629 nan 8.280 nan 0.000 0.455 54 G N 1.680 110.611 108.800 0.218 0.000 2.760 54 G HA2 -0.293 3.659 3.960 -0.012 0.000 0.246 54 G HA3 -0.293 3.659 3.960 -0.012 0.000 0.246 54 G C 0.584 175.549 174.900 0.109 0.000 1.359 54 G CA -0.088 45.103 45.100 0.152 0.000 0.861 54 G HN 0.895 nan 8.290 nan 0.000 0.541 55 I N -0.392 120.224 120.570 0.077 0.000 2.315 55 I HA -0.054 4.108 4.170 -0.012 0.000 0.251 55 I C 2.073 178.204 176.117 0.022 0.000 1.125 55 I CA 1.791 63.118 61.300 0.044 0.000 1.392 55 I CB -0.115 37.880 38.000 -0.008 0.000 1.065 55 I HN 0.392 nan 8.210 nan 0.000 0.424 56 L N 0.406 121.658 121.223 0.048 0.000 2.769 56 L HA 0.184 4.516 4.340 -0.012 0.000 0.240 56 L C 0.113 177.159 176.870 0.293 0.000 1.163 56 L CA -0.163 54.722 54.840 0.075 0.000 0.962 56 L CB 0.130 42.199 42.059 0.016 0.000 1.258 56 L HN 0.193 nan 8.230 nan 0.000 0.513 57 Q N 1.066 120.996 119.800 0.216 0.000 2.443 57 Q HA -0.191 4.142 4.340 -0.012 0.000 0.337 57 Q C -0.143 176.018 176.000 0.268 0.000 1.401 57 Q CA 0.963 56.899 55.803 0.222 0.000 0.943 57 Q CB -1.660 27.195 28.738 0.194 0.000 1.177 57 Q HN 0.502 nan 8.270 nan 0.000 0.394 58 I N 1.065 121.802 120.570 0.278 0.000 2.496 58 I HA 0.038 4.201 4.170 -0.012 0.000 0.285 58 I C 1.346 177.670 176.117 0.344 0.000 1.080 58 I CA 0.071 61.523 61.300 0.252 0.000 1.404 58 I CB 0.498 38.615 38.000 0.195 0.000 1.403 58 I HN 0.178 nan 8.210 nan 0.000 0.539 59 N N 3.817 122.755 118.700 0.396 0.000 2.514 59 N HA -0.003 4.730 4.740 -0.012 0.000 0.277 59 N C 1.006 176.748 175.510 0.387 0.000 1.126 59 N CA -0.055 53.234 53.050 0.398 0.000 0.978 59 N CB 1.216 39.936 38.487 0.388 0.000 1.106 59 N HN 0.726 nan 8.380 nan 0.000 0.461 60 S N 3.447 119.319 115.700 0.288 0.000 2.489 60 S HA -0.080 4.382 4.470 -0.012 0.000 0.228 60 S C 1.750 176.345 174.600 -0.009 0.000 0.995 60 S CA 0.318 58.623 58.200 0.175 0.000 0.934 60 S CB 0.008 63.353 63.200 0.241 0.000 0.771 60 S HN 0.712 nan 8.310 nan 0.000 0.522 61 R N -0.371 120.068 120.500 -0.102 0.000 2.115 61 R HA 0.023 4.356 4.340 -0.012 0.000 0.226 61 R C 1.217 177.088 176.300 -0.716 0.000 1.100 61 R CA 1.627 57.465 56.100 -0.436 0.000 0.980 61 R CB -0.107 29.855 30.300 -0.565 0.000 0.875 61 R HN 0.622 nan 8.270 nan 0.000 0.445 62 W N -2.549 118.570 121.300 -0.302 0.000 2.968 62 W HA 0.230 4.882 4.660 -0.013 0.000 0.253 62 W C 1.138 177.192 176.519 -0.775 0.000 1.150 62 W CA -0.730 56.200 57.345 -0.693 0.000 1.463 62 W CB -0.084 28.641 29.460 -1.224 0.000 0.906 62 W HN 0.011 nan 8.180 nan 0.000 0.650 63 W N -0.031 121.392 121.300 0.205 0.000 2.808 63 W HA 0.256 4.909 4.660 -0.012 0.000 0.266 63 W C 0.788 177.340 176.519 0.055 0.000 1.247 63 W CA 0.065 57.482 57.345 0.121 0.000 1.440 63 W CB -0.281 29.245 29.460 0.111 0.000 1.040 63 W HN -0.309 nan 8.180 nan 0.000 0.606 64 c N -0.468 118.249 118.600 0.195 0.000 3.171 64 c HA 0.678 5.240 4.570 -0.012 0.000 0.308 64 c C -0.636 173.449 174.090 -0.008 0.000 1.334 64 c CA -1.360 55.011 56.329 0.070 0.000 1.473 64 c CB 0.992 43.513 42.510 0.018 0.000 1.866 64 c HN 0.178 nan 8.230 nan 0.000 0.465 65 N N 0.814 119.486 118.700 -0.046 0.000 2.419 65 N HA 0.479 5.212 4.740 -0.012 0.000 0.277 65 N C 0.024 175.479 175.510 -0.093 0.000 1.006 65 N CA -0.106 52.909 53.050 -0.058 0.000 0.923 65 N CB 1.086 39.547 38.487 -0.044 0.000 1.140 65 N HN 0.852 nan 8.380 nan 0.000 0.488 66 D N 2.198 122.556 120.400 -0.069 0.000 2.469 66 D HA 0.191 4.824 4.640 -0.012 0.000 0.215 66 D C 1.042 177.334 176.300 -0.014 0.000 1.154 66 D CA 0.099 54.062 54.000 -0.063 0.000 0.832 66 D CB -0.420 40.377 40.800 -0.006 0.000 1.008 66 D HN 0.721 nan 8.370 nan 0.000 0.506 67 G N 2.145 110.932 108.800 -0.021 0.000 2.175 67 G HA2 -0.392 3.560 3.960 -0.012 0.000 0.265 67 G HA3 -0.392 3.560 3.960 -0.012 0.000 0.265 67 G C 0.873 175.769 174.900 -0.006 0.000 0.979 67 G CA 0.662 45.754 45.100 -0.015 0.000 0.663 67 G HN 0.671 nan 8.290 nan 0.000 0.533 68 R N -1.350 119.152 120.500 0.003 0.000 2.544 68 R HA 0.363 4.695 4.340 -0.012 0.000 0.426 68 R C -0.359 175.939 176.300 -0.005 0.000 0.943 68 R CA 0.280 56.383 56.100 0.005 0.000 1.162 68 R CB 0.035 30.348 30.300 0.023 0.000 1.588 68 R HN 0.163 nan 8.270 nan 0.000 0.563 69 T N 3.003 117.544 114.554 -0.021 0.000 2.963 69 T HA 0.363 4.706 4.350 -0.012 0.000 0.343 69 T C -2.618 172.034 174.700 -0.081 0.000 1.146 69 T CA -1.519 60.552 62.100 -0.049 0.000 1.016 69 T CB 1.701 70.538 68.868 -0.052 0.000 1.046 69 T HN -0.005 nan 8.240 nan 0.000 0.496 70 P HA 0.247 nan 4.420 nan 0.000 0.265 70 P C 1.078 178.303 177.300 -0.124 0.000 1.193 70 P CA 0.795 63.845 63.100 -0.084 0.000 0.765 70 P CB 0.324 31.984 31.700 -0.066 0.000 0.823 71 G N 1.863 110.590 108.800 -0.123 0.000 2.179 71 G HA2 -0.263 3.689 3.960 -0.012 0.000 0.257 71 G HA3 -0.263 3.689 3.960 -0.012 0.000 0.257 71 G C 0.421 175.180 174.900 -0.236 0.000 1.010 71 G CA 0.249 45.255 45.100 -0.158 0.000 0.736 71 G HN 0.764 nan 8.290 nan 0.000 0.513 72 S N 0.029 115.603 115.700 -0.211 0.000 2.549 72 S HA 0.552 5.014 4.470 -0.012 0.000 0.279 72 S C 0.822 175.293 174.600 -0.215 0.000 1.321 72 S CA -0.332 57.714 58.200 -0.256 0.000 1.054 72 S CB 0.435 63.535 63.200 -0.167 0.000 0.899 72 S HN 0.406 nan 8.310 nan 0.000 0.497 73 R N 3.834 124.177 120.500 -0.262 0.000 2.312 73 R HA 0.247 4.580 4.340 -0.012 0.000 0.311 73 R C -0.437 175.796 176.300 -0.111 0.000 1.004 73 R CA -0.543 55.469 56.100 -0.148 0.000 0.902 73 R CB 0.533 30.777 30.300 -0.093 0.000 1.073 73 R HN 0.656 nan 8.270 nan 0.000 0.457 74 N N 4.120 122.788 118.700 -0.053 0.000 3.271 74 N HA 0.093 4.826 4.740 -0.012 0.000 0.303 74 N C 0.886 176.417 175.510 0.036 0.000 1.415 74 N CA -0.115 52.930 53.050 -0.008 0.000 1.159 74 N CB 0.049 38.531 38.487 -0.008 0.000 1.432 74 N HN 0.572 nan 8.380 nan 0.000 0.521 75 L N -0.762 120.482 121.223 0.035 0.000 2.187 75 L HA -0.176 4.157 4.340 -0.012 0.000 0.213 75 L C 1.473 178.477 176.870 0.223 0.000 1.100 75 L CA 0.889 55.792 54.840 0.105 0.000 0.765 75 L CB -0.255 41.802 42.059 -0.003 0.000 0.904 75 L HN 0.454 nan 8.230 nan 0.000 0.437 76 c N -0.645 118.114 118.600 0.265 0.000 2.697 76 c HA 0.130 4.692 4.570 -0.012 0.000 0.267 76 c C 1.240 175.395 174.090 0.109 0.000 1.278 76 c CA -0.623 55.829 56.329 0.205 0.000 1.708 76 c CB -1.442 41.199 42.510 0.218 0.000 1.860 76 c HN 0.588 nan 8.230 nan 0.000 0.589 77 N N 1.683 120.434 118.700 0.085 0.000 2.714 77 N HA -0.180 4.553 4.740 -0.012 0.000 0.253 77 N C -0.692 174.835 175.510 0.029 0.000 1.024 77 N CA 1.369 54.447 53.050 0.046 0.000 0.726 77 N CB -1.019 37.492 38.487 0.040 0.000 0.908 77 N HN 0.761 nan 8.380 nan 0.000 0.542 78 I N -4.286 116.299 120.570 0.025 0.000 3.004 78 I HA 0.622 4.785 4.170 -0.012 0.000 0.305 78 I C -3.007 173.096 176.117 -0.025 0.000 1.312 78 I CA -2.320 58.981 61.300 0.002 0.000 0.992 78 I CB 2.432 40.435 38.000 0.005 0.000 1.282 78 I HN -0.282 nan 8.210 nan 0.000 0.449 79 P HA 0.279 nan 4.420 nan 0.000 0.279 79 P C 0.255 177.468 177.300 -0.144 0.000 1.239 79 P CA -0.421 62.629 63.100 -0.084 0.000 0.789 79 P CB 1.006 32.666 31.700 -0.065 0.000 0.933 80 c N 0.970 119.407 118.600 -0.272 0.000 2.410 80 c HA -0.153 4.410 4.570 -0.012 0.000 0.281 80 c C 2.687 176.527 174.090 -0.418 0.000 1.318 80 c CA 1.866 57.880 56.329 -0.524 0.000 1.776 80 c CB -1.830 39.924 42.510 -1.260 0.000 1.942 80 c HN 0.689 nan 8.230 nan 0.000 0.508 81 S N 1.965 117.511 115.700 -0.256 0.000 2.400 81 S HA -0.132 4.330 4.470 -0.012 0.000 0.232 81 S C 1.944 176.519 174.600 -0.041 0.000 1.025 81 S CA 1.359 59.502 58.200 -0.095 0.000 0.993 81 S CB -0.542 62.630 63.200 -0.047 0.000 0.808 81 S HN 0.661 nan 8.310 nan 0.000 0.478 82 A N 1.793 124.581 122.820 -0.053 0.000 2.019 82 A HA 0.173 4.486 4.320 -0.012 0.000 0.219 82 A C 2.156 179.736 177.584 -0.007 0.000 1.164 82 A CA 1.158 53.181 52.037 -0.023 0.000 0.644 82 A CB -0.775 18.210 19.000 -0.025 0.000 0.805 82 A HN 0.591 nan 8.150 nan 0.000 0.449 83 L N -0.812 120.407 121.223 -0.007 0.000 2.552 83 L HA 0.036 4.368 4.340 -0.012 0.000 0.227 83 L C 1.441 178.355 176.870 0.074 0.000 1.146 83 L CA 0.266 55.126 54.840 0.034 0.000 0.858 83 L CB -0.213 41.884 42.059 0.064 0.000 0.969 83 L HN 0.368 nan 8.230 nan 0.000 0.451 84 L N -1.693 119.577 121.223 0.078 0.000 2.640 84 L HA 0.136 4.468 4.340 -0.012 0.000 0.230 84 L C 1.368 178.284 176.870 0.076 0.000 1.123 84 L CA -0.214 54.686 54.840 0.100 0.000 0.900 84 L CB 0.135 42.268 42.059 0.123 0.000 1.146 84 L HN 0.073 nan 8.230 nan 0.000 0.484 85 S N 0.169 115.902 115.700 0.055 0.000 2.569 85 S HA -0.034 4.428 4.470 -0.012 0.000 0.274 85 S C 1.538 176.180 174.600 0.071 0.000 1.353 85 S CA 0.206 58.435 58.200 0.047 0.000 1.023 85 S CB 0.966 64.183 63.200 0.028 0.000 0.876 85 S HN 0.404 nan 8.310 nan 0.000 0.540 86 S N 1.478 117.214 115.700 0.060 0.000 2.481 86 S HA -0.014 4.449 4.470 -0.012 0.000 0.231 86 S C 0.323 175.000 174.600 0.129 0.000 0.996 86 S CA 0.374 58.620 58.200 0.076 0.000 0.942 86 S CB -0.337 62.862 63.200 -0.001 0.000 0.768 86 S HN 0.792 nan 8.310 nan 0.000 0.520 87 D N 1.975 122.423 120.400 0.081 0.000 2.347 87 D HA 0.218 4.850 4.640 -0.012 0.000 0.235 87 D C 1.002 177.305 176.300 0.006 0.000 1.149 87 D CA -0.777 53.263 54.000 0.067 0.000 0.850 87 D CB 0.612 41.437 40.800 0.041 0.000 1.061 87 D HN 0.399 nan 8.370 nan 0.000 0.487 88 I N 0.899 121.435 120.570 -0.057 0.000 3.444 88 I HA -0.029 4.134 4.170 -0.012 0.000 0.287 88 I C 1.092 176.998 176.117 -0.352 0.000 1.302 88 I CA -0.033 61.142 61.300 -0.208 0.000 1.368 88 I CB -0.333 37.474 38.000 -0.321 0.000 1.048 88 I HN 0.129 nan 8.210 nan 0.000 0.487 89 T N 2.026 116.373 114.554 -0.344 0.000 2.635 89 T HA -0.250 4.093 4.350 -0.012 0.000 0.267 89 T C 2.172 176.761 174.700 -0.185 0.000 1.040 89 T CA 2.220 64.135 62.100 -0.309 0.000 1.156 89 T CB -0.354 68.474 68.868 -0.067 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.430 90 A N 1.084 123.838 122.820 -0.110 0.000 1.908 90 A HA -0.118 4.195 4.320 -0.012 0.000 0.218 90 A C 2.650 180.182 177.584 -0.087 0.000 1.181 90 A CA 2.110 54.104 52.037 -0.073 0.000 0.627 90 A CB -0.950 18.027 19.000 -0.038 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.445 91 S N -0.646 114.990 115.700 -0.106 0.000 2.368 91 S HA -0.122 4.341 4.470 -0.012 0.000 0.225 91 S C 1.929 176.428 174.600 -0.169 0.000 1.030 91 S CA 1.419 59.559 58.200 -0.099 0.000 0.999 91 S CB -0.423 62.722 63.200 -0.091 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.846 122.600 119.914 -0.267 0.000 2.295 92 V HA -0.174 3.939 4.120 -0.012 0.000 0.246 92 V C 2.134 178.040 176.094 -0.312 0.000 1.049 92 V CA 1.631 63.717 62.300 -0.358 0.000 1.024 92 V CB -0.827 30.736 31.823 -0.433 0.000 0.648 92 V HN 0.406 nan 8.190 nan 0.000 0.447 93 N N -0.540 118.028 118.700 -0.220 0.000 2.104 93 N HA -0.190 4.543 4.740 -0.012 0.000 0.190 93 N C 1.843 177.272 175.510 -0.136 0.000 1.024 93 N CA 1.803 54.754 53.050 -0.166 0.000 0.853 93 N CB -0.911 37.520 38.487 -0.093 0.000 1.008 93 N HN 0.562 nan 8.380 nan 0.000 0.424 94 c N 0.759 119.297 118.600 -0.103 0.000 2.457 94 c HA 0.178 4.741 4.570 -0.012 0.000 0.278 94 c C 2.721 176.724 174.090 -0.145 0.000 1.309 94 c CA 0.872 57.155 56.329 -0.076 0.000 1.735 94 c CB -1.240 41.257 42.510 -0.022 0.000 1.992 94 c HN 0.466 nan 8.230 nan 0.000 0.493 95 A N 0.341 123.093 122.820 -0.114 0.000 1.933 95 A HA -0.189 4.124 4.320 -0.012 0.000 0.218 95 A C 2.194 179.767 177.584 -0.019 0.000 1.175 95 A CA 1.816 53.867 52.037 0.024 0.000 0.628 95 A CB -0.561 18.412 19.000 -0.044 0.000 0.814 95 A HN 0.761 nan 8.150 nan 0.000 0.444 96 K N -0.251 120.010 120.400 -0.232 0.000 2.097 96 K HA -0.126 4.187 4.320 -0.012 0.000 0.206 96 K C 2.071 178.680 176.600 0.016 0.000 1.049 96 K CA 1.566 57.691 56.287 -0.270 0.000 0.933 96 K CB -0.142 32.009 32.500 -0.581 0.000 0.717 96 K HN 0.419 nan 8.250 nan 0.000 0.442 97 K N 0.701 121.075 120.400 -0.042 0.000 2.057 97 K HA -0.061 4.251 4.320 -0.012 0.000 0.206 97 K C 2.126 178.670 176.600 -0.094 0.000 1.050 97 K CA 1.112 57.405 56.287 0.010 0.000 0.935 97 K CB -0.100 32.435 32.500 0.059 0.000 0.715 97 K HN 0.099 nan 8.250 nan 0.000 0.439 98 I N 0.456 120.790 120.570 -0.394 0.000 2.142 98 I HA -0.262 3.900 4.170 -0.012 0.000 0.240 98 I C 2.322 178.306 176.117 -0.221 0.000 1.078 98 I CA 0.999 61.894 61.300 -0.675 0.000 1.343 98 I CB -0.324 37.055 38.000 -1.035 0.000 1.046 98 I HN -0.023 nan 8.210 nan 0.000 0.405 99 V N 0.006 119.950 119.914 0.049 0.000 2.867 99 V HA -0.193 3.920 4.120 -0.012 0.000 0.260 99 V C 2.071 178.262 176.094 0.161 0.000 1.099 99 V CA 2.025 64.427 62.300 0.170 0.000 1.122 99 V CB -0.145 31.924 31.823 0.410 0.000 0.708 99 V HN 0.375 nan 8.190 nan 0.000 0.490 100 S N 0.043 115.837 115.700 0.157 0.000 2.548 100 S HA -0.009 4.453 4.470 -0.012 0.000 0.215 100 S C 1.482 176.137 174.600 0.092 0.000 0.976 100 S CA 0.515 58.799 58.200 0.140 0.000 0.908 100 S CB -0.121 63.179 63.200 0.168 0.000 0.781 100 S HN 0.915 nan 8.310 nan 0.000 0.519 101 D N 0.898 121.344 120.400 0.076 0.000 2.336 101 D HA 0.133 4.766 4.640 -0.012 0.000 0.229 101 D C 1.184 177.505 176.300 0.035 0.000 1.061 101 D CA 0.898 54.944 54.000 0.077 0.000 0.875 101 D CB 0.070 40.964 40.800 0.156 0.000 0.904 101 D HN 0.431 nan 8.370 nan 0.000 0.525 102 G N 1.876 110.695 108.800 0.031 0.000 3.736 102 G HA2 -0.252 3.700 3.960 -0.012 0.000 0.196 102 G HA3 -0.252 3.700 3.960 -0.012 0.000 0.196 102 G C 0.684 175.598 174.900 0.023 0.000 1.811 102 G CA 0.079 45.190 45.100 0.019 0.000 1.175 102 G HN 0.375 nan 8.290 nan 0.000 0.429 103 N N 2.650 121.354 118.700 0.007 0.000 2.276 103 N HA 0.380 5.113 4.740 -0.012 0.000 0.212 103 N C 1.405 176.934 175.510 0.032 0.000 1.127 103 N CA 1.539 54.602 53.050 0.022 0.000 0.834 103 N CB 0.244 38.734 38.487 0.005 0.000 1.014 103 N HN 1.745 nan 8.380 nan 0.000 0.491 104 G N 2.105 110.926 108.800 0.035 0.000 2.594 104 G HA2 -0.376 3.577 3.960 -0.012 0.000 0.297 104 G HA3 -0.376 3.577 3.960 -0.012 0.000 0.297 104 G C 0.706 175.491 174.900 -0.192 0.000 1.273 104 G CA 0.634 45.748 45.100 0.022 0.000 0.974 104 G HN 0.314 nan 8.290 nan 0.000 0.552 105 M N 1.582 120.824 119.600 -0.597 0.000 2.686 105 M HA 0.025 4.497 4.480 -0.012 0.000 0.246 105 M C 1.956 178.127 176.300 -0.214 0.000 1.096 105 M CA 0.527 55.347 55.300 -0.799 0.000 1.076 105 M CB -0.365 30.840 32.600 -2.324 0.000 1.504 105 M HN 0.457 nan 8.290 nan 0.000 0.524 106 N N 0.992 119.712 118.700 0.033 0.000 2.520 106 N HA -0.061 4.672 4.740 -0.012 0.000 0.185 106 N C 1.574 177.146 175.510 0.105 0.000 1.068 106 N CA 0.932 54.141 53.050 0.265 0.000 0.911 106 N CB -0.002 38.617 38.487 0.219 0.000 0.961 106 N HN 0.351 nan 8.380 nan 0.000 0.446 107 A N 0.048 122.816 122.820 -0.087 0.000 2.067 107 A HA -0.093 4.219 4.320 -0.012 0.000 0.219 107 A C 0.609 177.976 177.584 -0.362 0.000 1.158 107 A CA 0.468 52.313 52.037 -0.320 0.000 0.661 107 A CB -0.165 18.436 19.000 -0.667 0.000 0.801 107 A HN 0.273 nan 8.150 nan 0.000 0.452 108 W N 0.318 121.621 121.300 0.005 0.000 2.283 108 W HA 0.384 5.037 4.660 -0.012 0.000 0.317 108 W C 0.638 177.236 176.519 0.132 0.000 1.042 108 W CA -0.932 56.445 57.345 0.053 0.000 1.348 108 W CB 0.999 30.465 29.460 0.010 0.000 1.216 108 W HN -0.017 nan 8.180 nan 0.000 0.404 109 V N 3.720 123.774 119.914 0.234 0.000 2.282 109 V HA -0.360 3.753 4.120 -0.012 0.000 0.249 109 V C 2.327 178.514 176.094 0.156 0.000 1.057 109 V CA 2.787 65.184 62.300 0.162 0.000 1.032 109 V CB -1.109 30.774 31.823 0.099 0.000 0.645 109 V HN 0.684 nan 8.190 nan 0.000 0.447 110 A N -1.146 121.786 122.820 0.187 0.000 1.933 110 A HA -0.274 4.039 4.320 -0.012 0.000 0.218 110 A C 1.941 179.605 177.584 0.133 0.000 1.175 110 A CA 1.900 54.013 52.037 0.128 0.000 0.628 110 A CB -0.843 18.260 19.000 0.172 0.000 0.814 110 A HN 0.765 nan 8.150 nan 0.000 0.444 111 W N 0.498 121.841 121.300 0.073 0.000 2.379 111 W HA -0.127 4.525 4.660 -0.013 0.000 0.307 111 W C 2.391 178.922 176.519 0.020 0.000 1.200 111 W CA 1.849 59.206 57.345 0.020 0.000 1.297 111 W CB -0.194 29.245 29.460 -0.035 0.000 1.140 111 W HN 0.260 nan 8.180 nan 0.000 0.507 112 R N 0.226 120.776 120.500 0.084 0.000 2.081 112 R HA -0.176 4.156 4.340 -0.012 0.000 0.235 112 R C 1.655 177.815 176.300 -0.234 0.000 1.131 112 R CA 1.835 57.850 56.100 -0.142 0.000 0.960 112 R CB -0.618 29.751 30.300 0.114 0.000 0.856 112 R HN 0.194 nan 8.270 nan 0.000 0.436 113 N N 0.046 118.664 118.700 -0.136 0.000 2.424 113 N HA -0.027 4.706 4.740 -0.012 0.000 0.178 113 N C 0.906 176.286 175.510 -0.216 0.000 1.060 113 N CA 0.818 53.778 53.050 -0.150 0.000 0.901 113 N CB 0.295 38.724 38.487 -0.097 0.000 0.979 113 N HN 0.300 nan 8.380 nan 0.000 0.451 114 R N -1.674 118.668 120.500 -0.264 0.000 2.517 114 R HA 0.328 4.661 4.340 -0.012 0.000 0.265 114 R C 0.872 177.053 176.300 -0.197 0.000 0.921 114 R CA 0.016 55.920 56.100 -0.327 0.000 1.054 114 R CB 0.506 30.411 30.300 -0.660 0.000 1.340 114 R HN 0.108 nan 8.270 nan 0.000 0.551 115 c N 0.459 118.882 118.600 -0.294 0.000 2.553 115 c HA 0.193 4.756 4.570 -0.012 0.000 0.447 115 c C 0.978 174.780 174.090 -0.479 0.000 1.351 115 c CA -0.466 55.705 56.329 -0.264 0.000 2.354 115 c CB 0.153 42.498 42.510 -0.275 0.000 2.905 115 c HN 0.258 nan 8.230 nan 0.000 0.554 116 K N 1.389 121.186 120.400 -1.005 0.000 2.504 116 K HA 0.275 4.587 4.320 -0.012 0.000 0.278 116 K C 1.138 177.530 176.600 -0.348 0.000 1.025 116 K CA 1.302 57.054 56.287 -0.892 0.000 1.093 116 K CB -0.226 31.634 32.500 -1.066 0.000 0.873 116 K HN 0.673 nan 8.250 nan 0.000 0.483 117 G N 2.590 111.290 108.800 -0.166 0.000 2.155 117 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.257 117 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.257 117 G C 0.140 175.016 174.900 -0.041 0.000 0.983 117 G CA 0.770 45.826 45.100 -0.073 0.000 0.676 117 G HN 0.839 nan 8.290 nan 0.000 0.528 118 T N -2.779 111.760 114.554 -0.025 0.000 2.937 118 T HA 0.559 4.901 4.350 -0.012 0.000 0.283 118 T C -0.137 174.603 174.700 0.065 0.000 1.012 118 T CA 0.105 62.219 62.100 0.023 0.000 0.997 118 T CB 2.087 70.990 68.868 0.059 0.000 1.136 118 T HN 0.065 nan 8.240 nan 0.000 0.551 119 D N 1.262 121.699 120.400 0.061 0.000 2.498 119 D HA 0.125 4.758 4.640 -0.012 0.000 0.229 119 D C 1.624 177.994 176.300 0.116 0.000 1.188 119 D CA -0.425 53.612 54.000 0.062 0.000 1.028 119 D CB -0.336 40.474 40.800 0.017 0.000 1.087 119 D HN 0.517 nan 8.370 nan 0.000 0.510 120 V N 1.471 121.503 119.914 0.198 0.000 2.867 120 V HA -0.188 3.925 4.120 -0.012 0.000 0.260 120 V C 2.072 178.348 176.094 0.303 0.000 1.099 120 V CA 1.185 63.700 62.300 0.357 0.000 1.122 120 V CB -0.530 31.494 31.823 0.335 0.000 0.708 120 V HN 0.458 nan 8.190 nan 0.000 0.490 121 Q N 1.738 121.638 119.800 0.166 0.000 2.181 121 Q HA -0.202 4.131 4.340 -0.012 0.000 0.205 121 Q C 2.151 178.197 176.000 0.077 0.000 0.980 121 Q CA 2.377 58.252 55.803 0.121 0.000 0.862 121 Q CB -0.441 28.342 28.738 0.075 0.000 0.905 121 Q HN 0.730 nan 8.270 nan 0.000 0.429 122 A N -0.205 122.609 122.820 -0.010 0.000 2.024 122 A HA -0.171 4.141 4.320 -0.012 0.000 0.220 122 A C 1.681 179.159 177.584 -0.176 0.000 1.164 122 A CA 1.183 53.131 52.037 -0.149 0.000 0.643 122 A CB -1.246 17.578 19.000 -0.295 0.000 0.806 122 A HN 0.593 nan 8.150 nan 0.000 0.451 123 W N 0.122 121.462 121.300 0.066 0.000 2.525 123 W HA 0.020 4.672 4.660 -0.014 0.000 0.259 123 W C 1.660 178.212 176.519 0.055 0.000 1.253 123 W CA 0.944 58.333 57.345 0.072 0.000 1.262 123 W CB -0.141 29.373 29.460 0.090 0.000 1.122 123 W HN 0.522 nan 8.180 nan 0.000 0.607 124 I N -0.683 120.017 120.570 0.216 0.000 4.154 124 I HA 0.287 4.450 4.170 -0.012 0.000 0.334 124 I C 1.047 177.210 176.117 0.077 0.000 1.371 124 I CA -0.625 60.759 61.300 0.140 0.000 1.110 124 I CB -0.523 37.556 38.000 0.131 0.000 1.085 124 I HN -0.241 nan 8.210 nan 0.000 0.398 125 R N 1.967 122.495 120.500 0.048 0.000 2.522 125 R HA 0.330 4.662 4.340 -0.012 0.000 0.284 125 R C 0.891 177.201 176.300 0.016 0.000 1.032 125 R CA 0.827 56.938 56.100 0.017 0.000 1.049 125 R CB 0.184 30.473 30.300 -0.017 0.000 0.956 125 R HN 0.413 nan 8.270 nan 0.000 0.422 126 G N 1.880 110.689 108.800 0.015 0.000 2.199 126 G HA2 -0.310 3.642 3.960 -0.012 0.000 0.254 126 G HA3 -0.310 3.642 3.960 -0.012 0.000 0.254 126 G C 0.021 174.932 174.900 0.018 0.000 0.982 126 G CA 0.138 45.246 45.100 0.013 0.000 0.632 126 G HN 0.742 nan 8.290 nan 0.000 0.529 127 c N 0.710 119.325 118.600 0.025 0.000 2.452 127 c HA 0.655 5.218 4.570 -0.012 0.000 0.379 127 c C 1.110 175.211 174.090 0.020 0.000 1.275 127 c CA -0.731 55.612 56.329 0.024 0.000 2.056 127 c CB 0.880 43.408 42.510 0.030 0.000 2.506 127 c HN 0.551 nan 8.230 nan 0.000 0.560 128 R N 2.500 123.009 120.500 0.015 0.000 2.308 128 R HA 0.428 4.760 4.340 -0.012 0.000 0.325 128 R C -0.574 175.733 176.300 0.012 0.000 1.161 128 R CA -0.263 55.844 56.100 0.012 0.000 1.022 128 R CB -0.198 30.107 30.300 0.009 0.000 1.091 128 R HN 0.553 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502