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 1ior_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA ALKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGIFQINS 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 0.000 176.559 176.600 -0.068 0.000 0.988 1 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 1 K CB 0.000 32.338 32.500 -0.270 0.000 1.064 2 V N 5.143 125.007 119.914 -0.084 0.000 2.318 2 V HA 0.385 4.496 4.120 -0.016 0.000 0.271 2 V C -0.240 175.840 176.094 -0.023 0.000 1.030 2 V CA -0.537 61.779 62.300 0.026 0.000 0.844 2 V CB 0.085 31.935 31.823 0.044 0.000 1.015 2 V HN 0.547 nan 8.190 nan 0.000 0.460 3 F N 2.608 122.544 119.950 -0.023 0.000 2.450 3 F HA 0.534 5.061 4.527 -0.001 0.000 0.339 3 F C 1.336 177.019 175.800 -0.194 0.000 1.146 3 F CA 0.644 58.567 58.000 -0.128 0.000 1.267 3 F CB 0.777 39.643 39.000 -0.223 0.000 1.178 3 F HN 0.529 nan 8.300 nan 0.000 0.585 4 G N 1.605 110.403 108.800 -0.003 0.000 2.504 4 G HA2 0.249 4.199 3.960 -0.016 0.000 0.288 4 G HA3 0.249 4.199 3.960 -0.016 0.000 0.288 4 G C 0.671 175.394 174.900 -0.294 0.000 1.182 4 G CA -0.622 44.428 45.100 -0.084 0.000 0.894 4 G HN 0.754 nan 8.290 nan 0.000 0.521 5 R N -0.138 120.192 120.500 -0.283 0.000 2.082 5 R HA -0.138 4.193 4.340 -0.016 0.000 0.234 5 R C 2.330 178.520 176.300 -0.183 0.000 1.136 5 R CA 2.243 58.142 56.100 -0.335 0.000 0.935 5 R CB -0.633 29.698 30.300 0.052 0.000 0.842 5 R HN 0.542 nan 8.270 nan 0.000 0.430 6 c N 0.438 119.000 118.600 -0.063 0.000 2.446 6 c HA 0.003 4.563 4.570 -0.016 0.000 0.279 6 c C 2.476 176.551 174.090 -0.026 0.000 1.366 6 c CA 0.475 56.791 56.329 -0.022 0.000 1.763 6 c CB -0.729 41.785 42.510 0.006 0.000 1.929 6 c HN 0.647 nan 8.230 nan 0.000 0.509 7 E N 0.797 120.985 120.200 -0.019 0.000 2.051 7 E HA -0.233 4.107 4.350 -0.016 0.000 0.192 7 E C 2.064 178.693 176.600 0.048 0.000 0.991 7 E CA 1.098 57.531 56.400 0.055 0.000 0.799 7 E CB -0.167 29.603 29.700 0.117 0.000 0.748 7 E HN 0.500 nan 8.360 nan 0.000 0.449 8 L N 0.949 122.117 121.223 -0.092 0.000 2.017 8 L HA -0.093 4.238 4.340 -0.016 0.000 0.208 8 L C 2.327 179.058 176.870 -0.230 0.000 1.073 8 L CA 2.201 56.815 54.840 -0.377 0.000 0.745 8 L CB -0.785 40.908 42.059 -0.610 0.000 0.894 8 L HN 0.186 nan 8.230 nan 0.000 0.432 9 A N -0.393 122.346 122.820 -0.135 0.000 1.917 9 A HA -0.226 4.084 4.320 -0.016 0.000 0.219 9 A C 2.439 180.011 177.584 -0.020 0.000 1.182 9 A CA 2.263 54.277 52.037 -0.038 0.000 0.633 9 A CB -1.273 17.736 19.000 0.015 0.000 0.819 9 A HN 0.604 nan 8.150 nan 0.000 0.448 10 A N -0.575 122.237 122.820 -0.014 0.000 1.929 10 A HA 0.255 4.565 4.320 -0.016 0.000 0.216 10 A C 2.479 180.071 177.584 0.012 0.000 1.176 10 A CA 1.860 53.901 52.037 0.007 0.000 0.628 10 A CB -0.895 18.115 19.000 0.018 0.000 0.816 10 A HN 1.057 nan 8.150 nan 0.000 0.444 11 A N -0.170 122.652 122.820 0.002 0.000 1.930 11 A HA 0.017 4.327 4.320 -0.016 0.000 0.217 11 A C 2.144 179.772 177.584 0.074 0.000 1.175 11 A CA 1.361 53.429 52.037 0.052 0.000 0.627 11 A CB -0.537 18.456 19.000 -0.012 0.000 0.815 11 A HN 0.459 nan 8.150 nan 0.000 0.443 12 L N -0.717 120.468 121.223 -0.063 0.000 2.056 12 L HA -0.179 4.151 4.340 -0.016 0.000 0.207 12 L C 2.636 179.476 176.870 -0.051 0.000 1.078 12 L CA 1.866 56.649 54.840 -0.095 0.000 0.749 12 L CB -0.475 41.513 42.059 -0.118 0.000 0.901 12 L HN 0.455 nan 8.230 nan 0.000 0.433 13 K N 0.676 121.064 120.400 -0.019 0.000 2.032 13 K HA -0.257 4.053 4.320 -0.016 0.000 0.209 13 K C 2.339 178.931 176.600 -0.013 0.000 1.048 13 K CA 1.630 57.913 56.287 -0.007 0.000 0.927 13 K CB -0.077 32.431 32.500 0.012 0.000 0.712 13 K HN 0.097 nan 8.250 nan 0.000 0.441 14 R N -0.212 120.283 120.500 -0.007 0.000 2.105 14 R HA -0.154 4.176 4.340 -0.016 0.000 0.239 14 R C 1.145 177.366 176.300 -0.132 0.000 1.135 14 R CA 1.847 57.908 56.100 -0.064 0.000 0.967 14 R CB -0.214 30.039 30.300 -0.078 0.000 0.861 14 R HN 0.364 nan 8.270 nan 0.000 0.442 15 H N -1.128 117.882 119.070 -0.099 0.000 2.547 15 H HA 0.215 4.761 4.556 -0.018 0.000 0.274 15 H C 0.750 175.982 175.328 -0.161 0.000 1.024 15 H CA 0.771 56.743 56.048 -0.127 0.000 1.155 15 H CB 0.581 30.252 29.762 -0.153 0.000 1.344 15 H HN 0.574 nan 8.280 nan 0.000 0.598 16 G N 0.418 109.189 108.800 -0.048 0.000 2.160 16 G HA2 -0.292 3.658 3.960 -0.016 0.000 0.251 16 G HA3 -0.292 3.658 3.960 -0.016 0.000 0.251 16 G C 0.914 175.756 174.900 -0.097 0.000 1.008 16 G CA 0.469 45.541 45.100 -0.048 0.000 0.724 16 G HN 0.476 nan 8.290 nan 0.000 0.514 17 L N -0.295 120.799 121.223 -0.215 0.000 2.375 17 L HA 0.144 4.474 4.340 -0.016 0.000 0.215 17 L C 1.347 178.147 176.870 -0.118 0.000 1.108 17 L CA 0.334 54.915 54.840 -0.431 0.000 0.830 17 L CB -0.034 41.462 42.059 -0.937 0.000 0.959 17 L HN 0.276 nan 8.230 nan 0.000 0.457 18 D N 1.234 121.644 120.400 0.017 0.000 2.426 18 D HA -0.069 4.561 4.640 -0.016 0.000 0.261 18 D C 0.415 176.829 176.300 0.190 0.000 1.245 18 D CA 0.589 54.675 54.000 0.144 0.000 0.917 18 D CB 0.017 40.876 40.800 0.098 0.000 1.123 18 D HN 0.127 nan 8.370 nan 0.000 0.508 19 N N 1.656 120.526 118.700 0.283 0.000 2.800 19 N HA -0.306 4.424 4.740 -0.016 0.000 0.250 19 N C -0.871 174.785 175.510 0.243 0.000 1.078 19 N CA 0.426 53.615 53.050 0.233 0.000 0.804 19 N CB -1.684 36.877 38.487 0.123 0.000 1.135 19 N HN 0.507 nan 8.380 nan 0.000 0.565 20 Y N 1.363 121.799 120.300 0.226 0.000 2.569 20 Y HA 0.229 4.770 4.550 -0.015 0.000 0.332 20 Y C 1.138 177.219 175.900 0.301 0.000 1.120 20 Y CA 0.129 58.334 58.100 0.174 0.000 1.416 20 Y CB 0.360 38.849 38.460 0.048 0.000 1.210 20 Y HN 0.131 nan 8.280 nan 0.000 0.528 21 R N 3.980 124.319 120.500 -0.268 0.000 3.770 21 R HA -0.197 4.134 4.340 -0.016 0.000 0.305 21 R C 0.866 177.158 176.300 -0.013 0.000 1.184 21 R CA 1.096 57.139 56.100 -0.097 0.000 0.823 21 R CB -1.738 28.626 30.300 0.107 0.000 1.285 21 R HN 1.454 nan 8.270 nan 0.000 0.499 22 G N -2.687 106.086 108.800 -0.046 0.000 2.179 22 G HA2 -0.379 3.571 3.960 -0.016 0.000 0.260 22 G HA3 -0.379 3.571 3.960 -0.016 0.000 0.260 22 G C -0.217 174.540 174.900 -0.238 0.000 0.977 22 G CA 0.323 45.322 45.100 -0.168 0.000 0.641 22 G HN 0.355 nan 8.290 nan 0.000 0.533 23 Y N 2.461 122.813 120.300 0.086 0.000 2.404 23 Y HA 0.527 5.068 4.550 -0.016 0.000 0.344 23 Y C 1.249 177.252 175.900 0.172 0.000 0.970 23 Y CA -0.272 57.845 58.100 0.027 0.000 1.180 23 Y CB 1.082 39.384 38.460 -0.263 0.000 1.138 23 Y HN 0.378 nan 8.280 nan 0.000 0.510 24 S N 2.314 118.150 115.700 0.228 0.000 2.569 24 S HA -0.044 4.416 4.470 -0.016 0.000 0.274 24 S C 1.193 175.990 174.600 0.329 0.000 1.353 24 S CA -0.699 57.644 58.200 0.238 0.000 1.023 24 S CB 0.714 64.014 63.200 0.168 0.000 0.876 24 S HN 0.757 nan 8.310 nan 0.000 0.540 25 L N 2.893 124.306 121.223 0.316 0.000 2.081 25 L HA 0.039 4.369 4.340 -0.016 0.000 0.212 25 L C 2.523 179.579 176.870 0.310 0.000 1.080 25 L CA 2.469 57.516 54.840 0.345 0.000 0.754 25 L CB -1.518 40.667 42.059 0.210 0.000 0.893 25 L HN 1.028 nan 8.230 nan 0.000 0.433 26 G N -1.067 107.889 108.800 0.260 0.000 2.450 26 G HA2 -0.314 3.636 3.960 -0.016 0.000 0.220 26 G HA3 -0.314 3.636 3.960 -0.016 0.000 0.220 26 G C 1.497 176.541 174.900 0.239 0.000 1.130 26 G CA 0.866 46.141 45.100 0.290 0.000 0.760 26 G HN 0.478 nan 8.290 nan 0.000 0.557 27 N N 0.168 118.974 118.700 0.176 0.000 2.120 27 N HA -0.110 4.621 4.740 -0.016 0.000 0.188 27 N C 2.008 177.427 175.510 -0.151 0.000 1.024 27 N CA 1.249 54.342 53.050 0.073 0.000 0.852 27 N CB -0.280 38.168 38.487 -0.065 0.000 1.003 27 N HN 0.593 nan 8.380 nan 0.000 0.424 28 W N 1.228 122.497 121.300 -0.051 0.000 2.381 28 W HA -0.035 4.615 4.660 -0.016 0.000 0.301 28 W C 2.372 178.871 176.519 -0.034 0.000 1.205 28 W CA 0.073 57.335 57.345 -0.138 0.000 1.285 28 W CB -0.776 28.608 29.460 -0.126 0.000 1.133 28 W HN -0.199 nan 8.180 nan 0.000 0.521 29 V N -0.349 119.677 119.914 0.186 0.000 2.407 29 V HA -0.330 3.780 4.120 -0.016 0.000 0.248 29 V C 2.163 178.106 176.094 -0.253 0.000 1.055 29 V CA 1.722 64.066 62.300 0.074 0.000 1.049 29 V CB -1.156 30.753 31.823 0.142 0.000 0.662 29 V HN 0.447 nan 8.190 nan 0.000 0.455 30 c N 0.345 118.659 118.600 -0.478 0.000 2.446 30 c HA -0.051 4.510 4.570 -0.016 0.000 0.277 30 c C 3.092 176.913 174.090 -0.448 0.000 1.275 30 c CA 0.807 56.566 56.329 -0.950 0.000 1.727 30 c CB -1.164 41.061 42.510 -0.476 0.000 2.010 30 c HN 0.577 nan 8.230 nan 0.000 0.486 31 A N 0.482 123.224 122.820 -0.130 0.000 1.902 31 A HA 0.071 4.382 4.320 -0.016 0.000 0.217 31 A C 2.486 180.015 177.584 -0.091 0.000 1.181 31 A CA 2.323 54.332 52.037 -0.046 0.000 0.623 31 A CB -1.216 17.653 19.000 -0.217 0.000 0.818 31 A HN 0.849 nan 8.150 nan 0.000 0.443 32 A N -0.104 122.675 122.820 -0.067 0.000 1.902 32 A HA -0.167 4.143 4.320 -0.016 0.000 0.217 32 A C 2.066 179.411 177.584 -0.399 0.000 1.181 32 A CA 2.437 54.392 52.037 -0.137 0.000 0.623 32 A CB -0.440 18.526 19.000 -0.057 0.000 0.818 32 A HN 0.488 nan 8.150 nan 0.000 0.443 33 K N -0.544 119.385 120.400 -0.784 0.000 2.009 33 K HA -0.128 4.182 4.320 -0.016 0.000 0.210 33 K C 1.317 177.363 176.600 -0.924 0.000 1.049 33 K CA 1.995 57.420 56.287 -1.435 0.000 0.929 33 K CB -0.648 30.745 32.500 -1.844 0.000 0.714 33 K HN 0.365 nan 8.250 nan 0.000 0.440 34 F N 1.093 120.821 119.950 -0.370 0.000 2.512 34 F HA 0.115 4.633 4.527 -0.014 0.000 0.296 34 F C 2.104 177.836 175.800 -0.113 0.000 1.110 34 F CA 0.603 58.486 58.000 -0.196 0.000 1.446 34 F CB -0.099 38.822 39.000 -0.130 0.000 1.092 34 F HN 0.095 nan 8.300 nan 0.000 0.554 35 E N -0.303 119.913 120.200 0.027 0.000 2.086 35 E HA -0.049 4.291 4.350 -0.016 0.000 0.190 35 E C 1.936 178.544 176.600 0.014 0.000 0.975 35 E CA 1.577 58.020 56.400 0.070 0.000 0.813 35 E CB -0.206 29.565 29.700 0.118 0.000 0.768 35 E HN 0.402 nan 8.360 nan 0.000 0.457 36 S N -0.858 114.797 115.700 -0.075 0.000 2.787 36 S HA 0.099 4.559 4.470 -0.016 0.000 0.255 36 S C 0.461 174.994 174.600 -0.111 0.000 1.051 36 S CA 0.236 58.397 58.200 -0.065 0.000 1.124 36 S CB 0.254 63.424 63.200 -0.050 0.000 1.104 36 S HN 0.094 nan 8.310 nan 0.000 0.623 37 N N 1.039 119.580 118.700 -0.265 0.000 2.747 37 N HA -0.220 4.510 4.740 -0.016 0.000 0.249 37 N C -0.410 174.964 175.510 -0.225 0.000 1.107 37 N CA 0.910 53.741 53.050 -0.364 0.000 0.707 37 N CB -2.401 35.995 38.487 -0.150 0.000 1.054 37 N HN 0.574 nan 8.380 nan 0.000 0.555 38 F N -3.876 116.015 119.950 -0.098 0.000 2.953 38 F HA -0.263 4.255 4.527 -0.016 0.000 0.292 38 F C 0.726 176.543 175.800 0.029 0.000 0.747 38 F CA 0.752 58.717 58.000 -0.058 0.000 1.222 38 F CB -2.119 36.882 39.000 0.001 0.000 1.457 38 F HN 0.435 nan 8.300 nan 0.000 0.383 39 N N 0.855 119.639 118.700 0.140 0.000 2.437 39 N HA 0.301 5.032 4.740 -0.016 0.000 0.259 39 N C 1.177 176.734 175.510 0.078 0.000 0.983 39 N CA 0.564 53.678 53.050 0.107 0.000 0.937 39 N CB 1.245 39.766 38.487 0.058 0.000 1.122 39 N HN 0.205 nan 8.380 nan 0.000 0.499 40 T N 0.859 115.478 114.554 0.109 0.000 2.881 40 T HA -0.142 4.199 4.350 -0.016 0.000 0.270 40 T C 0.969 175.709 174.700 0.068 0.000 1.068 40 T CA 1.243 63.392 62.100 0.082 0.000 1.131 40 T CB -0.097 68.843 68.868 0.120 0.000 0.871 40 T HN 0.590 nan 8.240 nan 0.000 0.479 41 Q N 0.868 120.704 119.800 0.060 0.000 2.320 41 Q HA 0.463 4.793 4.340 -0.016 0.000 0.201 41 Q C 0.722 176.751 176.000 0.048 0.000 0.910 41 Q CA -0.203 55.635 55.803 0.059 0.000 0.946 41 Q CB 0.154 28.918 28.738 0.043 0.000 1.062 41 Q HN 0.696 nan 8.270 nan 0.000 0.503 42 A N 1.765 124.608 122.820 0.038 0.000 2.488 42 A HA 0.305 4.615 4.320 -0.016 0.000 0.249 42 A C 0.383 177.959 177.584 -0.013 0.000 1.083 42 A CA 0.153 52.198 52.037 0.013 0.000 0.768 42 A CB 0.147 19.153 19.000 0.010 0.000 1.017 42 A HN 0.221 nan 8.150 nan 0.000 0.496 43 T N 0.443 114.959 114.554 -0.064 0.000 2.906 43 T HA 0.721 5.061 4.350 -0.016 0.000 0.295 43 T C -0.905 173.709 174.700 -0.143 0.000 1.061 43 T CA -1.079 60.907 62.100 -0.189 0.000 1.000 43 T CB 1.635 70.344 68.868 -0.265 0.000 1.103 43 T HN 0.560 nan 8.240 nan 0.000 0.486 44 N N 0.774 119.367 118.700 -0.178 0.000 2.455 44 N HA 0.362 5.092 4.740 -0.016 0.000 0.285 44 N C -1.366 174.082 175.510 -0.103 0.000 1.080 44 N CA -0.709 52.283 53.050 -0.096 0.000 0.932 44 N CB 3.005 41.469 38.487 -0.037 0.000 1.610 44 N HN 0.580 nan 8.380 nan 0.000 0.493 45 R N 1.370 121.828 120.500 -0.070 0.000 2.357 45 R HA 0.352 4.683 4.340 -0.016 0.000 0.296 45 R C -0.263 176.027 176.300 -0.018 0.000 1.052 45 R CA -0.226 55.844 56.100 -0.048 0.000 0.988 45 R CB 0.330 30.609 30.300 -0.034 0.000 1.025 45 R HN 0.473 nan 8.270 nan 0.000 0.469 46 N N 0.662 119.359 118.700 -0.005 0.000 2.477 46 N HA 0.110 4.841 4.740 -0.016 0.000 0.284 46 N C 0.530 176.044 175.510 0.007 0.000 1.182 46 N CA 0.020 53.077 53.050 0.010 0.000 0.949 46 N CB 1.535 40.038 38.487 0.027 0.000 1.204 46 N HN 0.719 nan 8.380 nan 0.000 0.526 47 T N -2.213 112.348 114.554 0.011 0.000 2.788 47 T HA -0.205 4.135 4.350 -0.016 0.000 0.268 47 T C 0.908 175.610 174.700 0.003 0.000 1.044 47 T CA 1.364 63.468 62.100 0.008 0.000 1.139 47 T CB -0.343 68.532 68.868 0.011 0.000 0.867 47 T HN 0.619 nan 8.240 nan 0.000 0.454 48 D N 1.400 121.803 120.400 0.004 0.000 2.371 48 D HA 0.202 4.832 4.640 -0.016 0.000 0.234 48 D C 1.652 177.940 176.300 -0.020 0.000 1.049 48 D CA 0.633 54.629 54.000 -0.008 0.000 0.907 48 D CB -0.925 39.870 40.800 -0.008 0.000 0.891 48 D HN 0.657 nan 8.370 nan 0.000 0.531 49 G N -0.160 108.633 108.800 -0.012 0.000 2.199 49 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.254 49 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.254 49 G C 0.498 175.391 174.900 -0.011 0.000 0.982 49 G CA 0.498 45.590 45.100 -0.014 0.000 0.632 49 G HN 0.830 nan 8.290 nan 0.000 0.529 50 S N -0.550 115.142 115.700 -0.013 0.000 2.655 50 S HA 0.779 5.239 4.470 -0.016 0.000 0.265 50 S C 0.002 174.618 174.600 0.027 0.000 1.240 50 S CA 0.631 58.834 58.200 0.004 0.000 0.986 50 S CB 2.052 65.241 63.200 -0.018 0.000 0.985 50 S HN 0.724 nan 8.310 nan 0.000 0.562 51 T N 1.081 115.678 114.554 0.070 0.000 2.909 51 T HA 0.485 4.825 4.350 -0.016 0.000 0.299 51 T C -1.701 172.980 174.700 -0.032 0.000 1.073 51 T CA -0.730 61.343 62.100 -0.045 0.000 0.999 51 T CB 1.476 70.249 68.868 -0.157 0.000 1.098 51 T HN 0.623 nan 8.240 nan 0.000 0.477 52 D N 1.370 121.679 120.400 -0.151 0.000 2.168 52 D HA 0.450 5.080 4.640 -0.016 0.000 0.246 52 D C -0.974 175.201 176.300 -0.209 0.000 1.050 52 D CA -0.041 53.956 54.000 -0.006 0.000 0.857 52 D CB 1.188 42.026 40.800 0.064 0.000 1.169 52 D HN 0.408 nan 8.370 nan 0.000 0.453 53 Y N 0.155 120.532 120.300 0.128 0.000 2.425 53 Y HA 0.504 5.044 4.550 -0.018 0.000 0.344 53 Y C 1.088 177.050 175.900 0.105 0.000 0.969 53 Y CA -0.425 57.736 58.100 0.103 0.000 1.052 53 Y CB 2.159 40.677 38.460 0.096 0.000 1.215 53 Y HN 0.653 nan 8.280 nan 0.000 0.451 54 G N 1.768 110.693 108.800 0.207 0.000 2.693 54 G HA2 -0.311 3.639 3.960 -0.016 0.000 0.226 54 G HA3 -0.311 3.639 3.960 -0.016 0.000 0.226 54 G C 0.547 175.466 174.900 0.032 0.000 1.354 54 G CA -0.018 45.151 45.100 0.115 0.000 0.873 54 G HN 0.784 nan 8.290 nan 0.000 0.562 55 I N -0.430 120.081 120.570 -0.097 0.000 2.248 55 I HA -0.021 4.139 4.170 -0.016 0.000 0.248 55 I C 2.115 178.022 176.117 -0.351 0.000 1.107 55 I CA 2.254 63.375 61.300 -0.297 0.000 1.373 55 I CB -0.244 37.418 38.000 -0.563 0.000 1.055 55 I HN 0.427 nan 8.210 nan 0.000 0.418 56 F N -0.198 119.779 119.950 0.045 0.000 2.695 56 F HA 0.203 4.722 4.527 -0.013 0.000 0.303 56 F C 0.663 176.638 175.800 0.291 0.000 1.091 56 F CA -0.475 57.571 58.000 0.076 0.000 1.300 56 F CB 0.185 39.236 39.000 0.084 0.000 1.071 56 F HN -0.088 nan 8.300 nan 0.000 0.578 57 Q N 1.344 121.347 119.800 0.337 0.000 2.452 57 Q HA -0.204 4.126 4.340 -0.016 0.000 0.318 57 Q C -0.288 175.930 176.000 0.364 0.000 1.386 57 Q CA 0.659 56.643 55.803 0.302 0.000 0.872 57 Q CB -1.892 27.000 28.738 0.257 0.000 1.151 57 Q HN 0.522 nan 8.270 nan 0.000 0.417 58 I N 1.118 121.916 120.570 0.381 0.000 2.471 58 I HA 0.044 4.204 4.170 -0.016 0.000 0.286 58 I C 1.332 177.690 176.117 0.400 0.000 1.079 58 I CA 0.045 61.547 61.300 0.337 0.000 1.398 58 I CB 0.480 38.654 38.000 0.289 0.000 1.403 58 I HN 0.156 nan 8.210 nan 0.000 0.530 59 N N 4.086 123.047 118.700 0.435 0.000 2.497 59 N HA -0.012 4.718 4.740 -0.016 0.000 0.271 59 N C 1.070 176.811 175.510 0.385 0.000 1.142 59 N CA -0.040 53.259 53.050 0.415 0.000 0.965 59 N CB 1.217 39.941 38.487 0.395 0.000 1.077 59 N HN 0.721 nan 8.380 nan 0.000 0.462 60 S N 3.576 119.444 115.700 0.280 0.000 2.481 60 S HA -0.113 4.347 4.470 -0.016 0.000 0.231 60 S C 1.770 176.340 174.600 -0.050 0.000 0.996 60 S CA 0.387 58.679 58.200 0.154 0.000 0.942 60 S CB -0.039 63.289 63.200 0.214 0.000 0.768 60 S HN 0.717 nan 8.310 nan 0.000 0.520 61 R N -0.110 120.283 120.500 -0.178 0.000 2.120 61 R HA -0.067 4.264 4.340 -0.016 0.000 0.234 61 R C 1.079 176.832 176.300 -0.911 0.000 1.123 61 R CA 1.911 57.650 56.100 -0.601 0.000 0.975 61 R CB -0.124 29.689 30.300 -0.813 0.000 0.866 61 R HN 0.662 nan 8.270 nan 0.000 0.446 62 W N -2.996 118.112 121.300 -0.319 0.000 2.942 62 W HA 0.273 4.923 4.660 -0.017 0.000 0.260 62 W C 1.154 177.201 176.519 -0.787 0.000 1.101 62 W CA -0.854 56.078 57.345 -0.688 0.000 1.436 62 W CB -0.281 28.468 29.460 -1.186 0.000 0.883 62 W HN -0.013 nan 8.180 nan 0.000 0.646 63 W N 0.608 122.029 121.300 0.202 0.000 2.683 63 W HA 0.258 4.908 4.660 -0.016 0.000 0.267 63 W C 0.890 177.444 176.519 0.059 0.000 1.243 63 W CA 0.330 57.750 57.345 0.124 0.000 1.380 63 W CB -0.286 29.247 29.460 0.122 0.000 1.063 63 W HN -0.279 nan 8.180 nan 0.000 0.599 64 c N -0.734 117.978 118.600 0.187 0.000 3.171 64 c HA 0.671 5.231 4.570 -0.016 0.000 0.308 64 c C -0.650 173.430 174.090 -0.016 0.000 1.334 64 c CA -1.414 54.955 56.329 0.066 0.000 1.473 64 c CB 0.948 43.468 42.510 0.017 0.000 1.866 64 c HN 0.184 nan 8.230 nan 0.000 0.465 65 N N 0.732 119.403 118.700 -0.049 0.000 2.419 65 N HA 0.491 5.221 4.740 -0.016 0.000 0.277 65 N C 0.130 175.584 175.510 -0.094 0.000 1.006 65 N CA -0.102 52.911 53.050 -0.061 0.000 0.923 65 N CB 1.062 39.522 38.487 -0.045 0.000 1.140 65 N HN 0.847 nan 8.380 nan 0.000 0.488 66 D N 2.237 122.593 120.400 -0.073 0.000 2.469 66 D HA 0.184 4.815 4.640 -0.016 0.000 0.213 66 D C 1.030 177.321 176.300 -0.014 0.000 1.135 66 D CA 0.147 54.110 54.000 -0.062 0.000 0.834 66 D CB -0.344 40.453 40.800 -0.005 0.000 1.009 66 D HN 0.712 nan 8.370 nan 0.000 0.507 67 G N 2.118 110.905 108.800 -0.021 0.000 2.155 67 G HA2 -0.380 3.570 3.960 -0.016 0.000 0.257 67 G HA3 -0.380 3.570 3.960 -0.016 0.000 0.257 67 G C 0.801 175.698 174.900 -0.006 0.000 0.983 67 G CA 0.586 45.677 45.100 -0.014 0.000 0.676 67 G HN 0.679 nan 8.290 nan 0.000 0.528 68 R N -1.409 119.091 120.500 0.001 0.000 2.563 68 R HA 0.370 4.700 4.340 -0.016 0.000 0.443 68 R C -0.363 175.933 176.300 -0.007 0.000 0.956 68 R CA 0.245 56.348 56.100 0.004 0.000 1.141 68 R CB -0.023 30.290 30.300 0.023 0.000 1.553 68 R HN 0.148 nan 8.270 nan 0.000 0.577 69 T N 2.918 117.456 114.554 -0.026 0.000 3.060 69 T HA 0.349 4.689 4.350 -0.016 0.000 0.367 69 T C -2.635 172.014 174.700 -0.085 0.000 1.229 69 T CA -1.498 60.569 62.100 -0.056 0.000 1.104 69 T CB 1.591 70.420 68.868 -0.065 0.000 1.083 69 T HN 0.009 nan 8.240 nan 0.000 0.524 70 P HA 0.192 nan 4.420 nan 0.000 0.262 70 P C 1.099 178.332 177.300 -0.112 0.000 1.182 70 P CA 0.938 63.991 63.100 -0.078 0.000 0.761 70 P CB 0.249 31.913 31.700 -0.060 0.000 0.795 71 G N 2.127 110.863 108.800 -0.105 0.000 2.179 71 G HA2 -0.246 3.705 3.960 -0.016 0.000 0.257 71 G HA3 -0.246 3.705 3.960 -0.016 0.000 0.257 71 G C 0.387 175.170 174.900 -0.194 0.000 1.010 71 G CA 0.326 45.350 45.100 -0.126 0.000 0.736 71 G HN 0.752 nan 8.290 nan 0.000 0.513 72 S N -1.314 114.262 115.700 -0.207 0.000 2.645 72 S HA 0.720 5.180 4.470 -0.016 0.000 0.266 72 S C 1.259 175.731 174.600 -0.213 0.000 1.258 72 S CA -0.452 57.572 58.200 -0.293 0.000 0.990 72 S CB 1.771 64.818 63.200 -0.255 0.000 0.967 72 S HN 0.170 nan 8.310 nan 0.000 0.556 73 R N 0.456 120.820 120.500 -0.228 0.000 2.282 73 R HA 0.221 4.552 4.340 -0.016 0.000 0.195 73 R C 0.100 176.351 176.300 -0.082 0.000 0.909 73 R CA 0.240 56.268 56.100 -0.121 0.000 1.039 73 R CB -1.318 28.944 30.300 -0.062 0.000 1.015 73 R HN 0.853 nan 8.270 nan 0.000 0.513 74 N N 1.449 120.101 118.700 -0.081 0.000 2.705 74 N HA -0.173 4.557 4.740 -0.016 0.000 0.255 74 N C 0.448 175.971 175.510 0.022 0.000 1.008 74 N CA 0.194 53.235 53.050 -0.015 0.000 0.742 74 N CB -1.206 37.272 38.487 -0.014 0.000 0.906 74 N HN 0.252 nan 8.380 nan 0.000 0.541 75 L N -1.506 119.726 121.223 0.014 0.000 2.275 75 L HA -0.133 4.198 4.340 -0.016 0.000 0.215 75 L C 1.962 178.956 176.870 0.207 0.000 1.119 75 L CA 1.126 56.014 54.840 0.080 0.000 0.790 75 L CB -0.214 41.829 42.059 -0.026 0.000 0.919 75 L HN 0.462 nan 8.230 nan 0.000 0.443 76 c N -0.224 118.535 118.600 0.266 0.000 2.697 76 c HA 0.131 4.691 4.570 -0.016 0.000 0.267 76 c C 0.999 175.159 174.090 0.117 0.000 1.278 76 c CA -0.648 55.809 56.329 0.213 0.000 1.708 76 c CB -1.479 41.172 42.510 0.234 0.000 1.860 76 c HN 0.583 nan 8.230 nan 0.000 0.589 77 N N 1.729 120.482 118.700 0.089 0.000 2.714 77 N HA -0.177 4.554 4.740 -0.016 0.000 0.253 77 N C -0.655 174.877 175.510 0.037 0.000 1.024 77 N CA 1.489 54.569 53.050 0.050 0.000 0.726 77 N CB -1.193 37.320 38.487 0.044 0.000 0.908 77 N HN 0.767 nan 8.380 nan 0.000 0.542 78 I N -4.161 116.429 120.570 0.032 0.000 2.918 78 I HA 0.617 4.777 4.170 -0.016 0.000 0.301 78 I C -2.832 173.274 176.117 -0.017 0.000 1.312 78 I CA -2.143 59.164 61.300 0.012 0.000 1.007 78 I CB 2.826 40.839 38.000 0.021 0.000 1.281 78 I HN -0.277 nan 8.210 nan 0.000 0.440 79 P HA 0.180 nan 4.420 nan 0.000 0.279 79 P C 0.458 177.676 177.300 -0.137 0.000 1.239 79 P CA -0.230 62.824 63.100 -0.077 0.000 0.789 79 P CB 1.492 33.158 31.700 -0.058 0.000 0.933 80 c N 1.636 120.074 118.600 -0.269 0.000 2.410 80 c HA -0.129 4.431 4.570 -0.016 0.000 0.281 80 c C 2.901 176.741 174.090 -0.417 0.000 1.318 80 c CA 1.796 57.808 56.329 -0.528 0.000 1.776 80 c CB -1.926 39.831 42.510 -1.255 0.000 1.942 80 c HN 0.700 nan 8.230 nan 0.000 0.508 81 S N 1.800 117.356 115.700 -0.239 0.000 2.419 81 S HA -0.081 4.379 4.470 -0.016 0.000 0.233 81 S C 1.930 176.514 174.600 -0.027 0.000 1.016 81 S CA 1.216 59.371 58.200 -0.075 0.000 0.974 81 S CB -0.484 62.697 63.200 -0.031 0.000 0.786 81 S HN 0.657 nan 8.310 nan 0.000 0.492 82 A N 1.963 124.759 122.820 -0.040 0.000 2.019 82 A HA 0.176 4.486 4.320 -0.016 0.000 0.219 82 A C 2.114 179.705 177.584 0.012 0.000 1.164 82 A CA 1.077 53.109 52.037 -0.008 0.000 0.644 82 A CB -0.785 18.210 19.000 -0.008 0.000 0.805 82 A HN 0.577 nan 8.150 nan 0.000 0.449 83 L N -0.797 120.435 121.223 0.014 0.000 2.622 83 L HA 0.029 4.359 4.340 -0.016 0.000 0.233 83 L C 1.328 178.251 176.870 0.087 0.000 1.156 83 L CA 0.288 55.165 54.840 0.062 0.000 0.866 83 L CB -0.235 41.887 42.059 0.105 0.000 0.980 83 L HN 0.363 nan 8.230 nan 0.000 0.448 84 L N -1.888 119.385 121.223 0.083 0.000 2.693 84 L HA 0.165 4.495 4.340 -0.016 0.000 0.235 84 L C 1.268 178.175 176.870 0.062 0.000 1.127 84 L CA -0.196 54.700 54.840 0.093 0.000 0.914 84 L CB 0.316 42.449 42.059 0.122 0.000 1.193 84 L HN 0.048 nan 8.230 nan 0.000 0.502 85 S N 0.084 115.812 115.700 0.047 0.000 2.584 85 S HA -0.002 4.458 4.470 -0.016 0.000 0.270 85 S C 1.541 176.171 174.600 0.051 0.000 1.346 85 S CA 0.211 58.434 58.200 0.038 0.000 1.018 85 S CB 1.058 64.276 63.200 0.029 0.000 0.899 85 S HN 0.398 nan 8.310 nan 0.000 0.542 86 S N 1.568 117.290 115.700 0.036 0.000 2.453 86 S HA -0.022 4.438 4.470 -0.016 0.000 0.231 86 S C 0.476 175.131 174.600 0.093 0.000 1.005 86 S CA 0.322 58.544 58.200 0.036 0.000 0.949 86 S CB -0.250 62.929 63.200 -0.035 0.000 0.774 86 S HN 0.781 nan 8.310 nan 0.000 0.510 87 D N 2.131 122.571 120.400 0.066 0.000 2.339 87 D HA 0.163 4.793 4.640 -0.016 0.000 0.241 87 D C 1.097 177.415 176.300 0.029 0.000 1.183 87 D CA -0.499 53.542 54.000 0.069 0.000 0.859 87 D CB 0.828 41.659 40.800 0.052 0.000 1.067 87 D HN 0.482 nan 8.370 nan 0.000 0.484 88 I N 1.040 121.595 120.570 -0.024 0.000 3.564 88 I HA -0.051 4.109 4.170 -0.016 0.000 0.294 88 I C 1.286 177.253 176.117 -0.251 0.000 1.289 88 I CA -0.096 61.105 61.300 -0.165 0.000 1.325 88 I CB -0.205 37.602 38.000 -0.320 0.000 1.039 88 I HN 0.083 nan 8.210 nan 0.000 0.474 89 T N 1.977 116.417 114.554 -0.190 0.000 2.653 89 T HA -0.255 4.085 4.350 -0.016 0.000 0.268 89 T C 2.156 176.819 174.700 -0.061 0.000 1.035 89 T CA 2.150 64.185 62.100 -0.109 0.000 1.154 89 T CB -0.341 68.579 68.868 0.087 0.000 0.862 89 T HN 0.659 nan 8.240 nan 0.000 0.441 90 A N 1.169 123.973 122.820 -0.027 0.000 1.877 90 A HA -0.095 4.215 4.320 -0.016 0.000 0.216 90 A C 2.660 180.245 177.584 0.002 0.000 1.186 90 A CA 2.020 54.055 52.037 -0.003 0.000 0.620 90 A CB -1.000 18.008 19.000 0.012 0.000 0.822 90 A HN 0.434 nan 8.150 nan 0.000 0.443 91 S N -0.521 115.182 115.700 0.005 0.000 2.370 91 S HA -0.148 4.312 4.470 -0.016 0.000 0.226 91 S C 1.917 176.570 174.600 0.089 0.000 1.033 91 S CA 1.534 59.782 58.200 0.080 0.000 1.011 91 S CB -0.467 62.761 63.200 0.046 0.000 0.852 91 S HN 0.350 nan 8.310 nan 0.000 0.457 92 V N 2.433 122.323 119.914 -0.040 0.000 2.307 92 V HA -0.208 3.903 4.120 -0.016 0.000 0.245 92 V C 1.863 177.838 176.094 -0.198 0.000 1.045 92 V CA 1.779 63.991 62.300 -0.148 0.000 1.024 92 V CB -0.936 30.722 31.823 -0.275 0.000 0.651 92 V HN 0.514 nan 8.190 nan 0.000 0.449 93 N N -0.917 117.710 118.700 -0.122 0.000 2.166 93 N HA -0.217 4.513 4.740 -0.016 0.000 0.186 93 N C 1.899 177.352 175.510 -0.095 0.000 1.019 93 N CA 1.510 54.495 53.050 -0.108 0.000 0.856 93 N CB -0.283 38.180 38.487 -0.040 0.000 0.993 93 N HN 0.497 nan 8.380 nan 0.000 0.426 94 c N 0.819 119.389 118.600 -0.051 0.000 2.466 94 c HA 0.127 4.687 4.570 -0.016 0.000 0.278 94 c C 2.889 176.893 174.090 -0.143 0.000 1.288 94 c CA 0.777 57.081 56.329 -0.041 0.000 1.722 94 c CB -1.121 41.411 42.510 0.035 0.000 2.017 94 c HN 0.473 nan 8.230 nan 0.000 0.488 95 A N 0.262 123.013 122.820 -0.115 0.000 1.933 95 A HA -0.192 4.118 4.320 -0.016 0.000 0.218 95 A C 2.194 179.690 177.584 -0.147 0.000 1.175 95 A CA 1.801 53.780 52.037 -0.097 0.000 0.628 95 A CB -0.571 18.218 19.000 -0.352 0.000 0.814 95 A HN 0.756 nan 8.150 nan 0.000 0.444 96 K N -0.096 120.118 120.400 -0.310 0.000 2.097 96 K HA -0.148 4.162 4.320 -0.016 0.000 0.206 96 K C 2.017 178.582 176.600 -0.059 0.000 1.049 96 K CA 1.651 57.722 56.287 -0.361 0.000 0.933 96 K CB -0.149 32.000 32.500 -0.584 0.000 0.717 96 K HN 0.488 nan 8.250 nan 0.000 0.442 97 K N 0.587 120.931 120.400 -0.092 0.000 2.057 97 K HA -0.069 4.241 4.320 -0.016 0.000 0.206 97 K C 2.150 178.653 176.600 -0.161 0.000 1.050 97 K CA 1.143 57.410 56.287 -0.033 0.000 0.935 97 K CB -0.161 32.360 32.500 0.035 0.000 0.715 97 K HN 0.111 nan 8.250 nan 0.000 0.439 98 I N 0.849 121.124 120.570 -0.491 0.000 2.179 98 I HA -0.249 3.911 4.170 -0.016 0.000 0.242 98 I C 2.413 178.329 176.117 -0.334 0.000 1.088 98 I CA 0.949 61.772 61.300 -0.795 0.000 1.357 98 I CB -0.308 36.976 38.000 -1.192 0.000 1.051 98 I HN -0.036 nan 8.210 nan 0.000 0.409 99 V N 0.004 119.873 119.914 -0.075 0.000 2.759 99 V HA -0.203 3.908 4.120 -0.016 0.000 0.256 99 V C 2.175 178.332 176.094 0.104 0.000 1.080 99 V CA 2.039 64.383 62.300 0.073 0.000 1.101 99 V CB -0.095 31.924 31.823 0.325 0.000 0.698 99 V HN 0.375 nan 8.190 nan 0.000 0.477 100 S N -0.634 115.137 115.700 0.119 0.000 2.558 100 S HA -0.054 4.406 4.470 -0.016 0.000 0.217 100 S C 1.351 175.991 174.600 0.067 0.000 0.975 100 S CA 0.707 58.976 58.200 0.115 0.000 0.912 100 S CB -0.198 63.092 63.200 0.150 0.000 0.776 100 S HN 0.713 nan 8.310 nan 0.000 0.526 101 D N 0.867 121.291 120.400 0.040 0.000 2.392 101 D HA 0.084 4.714 4.640 -0.016 0.000 0.228 101 D C 1.495 177.806 176.300 0.018 0.000 1.003 101 D CA 1.051 55.081 54.000 0.050 0.000 0.917 101 D CB -0.203 40.646 40.800 0.082 0.000 0.890 101 D HN 0.449 nan 8.370 nan 0.000 0.532 102 G N 0.136 108.946 108.800 0.017 0.000 2.313 102 G HA2 -0.328 3.622 3.960 -0.016 0.000 0.215 102 G HA3 -0.328 3.622 3.960 -0.016 0.000 0.215 102 G C 1.161 176.068 174.900 0.011 0.000 1.023 102 G CA 0.230 45.337 45.100 0.012 0.000 0.626 102 G HN 0.328 nan 8.290 nan 0.000 0.503 103 N N 1.553 120.248 118.700 -0.009 0.000 2.336 103 N HA 0.415 5.146 4.740 -0.016 0.000 0.189 103 N C 1.631 177.143 175.510 0.003 0.000 1.113 103 N CA 2.018 55.064 53.050 -0.006 0.000 0.858 103 N CB -0.020 38.443 38.487 -0.041 0.000 0.970 103 N HN 1.622 nan 8.380 nan 0.000 0.471 104 G N 1.029 109.829 108.800 0.001 0.000 2.566 104 G HA2 -0.356 3.595 3.960 -0.016 0.000 0.280 104 G HA3 -0.356 3.595 3.960 -0.016 0.000 0.280 104 G C 0.755 175.507 174.900 -0.246 0.000 1.225 104 G CA 0.365 45.460 45.100 -0.008 0.000 0.966 104 G HN 0.274 nan 8.290 nan 0.000 0.560 105 M N 1.492 120.700 119.600 -0.653 0.000 2.659 105 M HA 0.028 4.498 4.480 -0.016 0.000 0.243 105 M C 1.976 178.150 176.300 -0.209 0.000 1.111 105 M CA 0.498 55.288 55.300 -0.850 0.000 1.070 105 M CB -0.364 30.808 32.600 -2.381 0.000 1.525 105 M HN 0.471 nan 8.290 nan 0.000 0.517 106 N N 0.977 119.697 118.700 0.033 0.000 2.520 106 N HA -0.061 4.670 4.740 -0.016 0.000 0.185 106 N C 1.585 177.154 175.510 0.099 0.000 1.068 106 N CA 0.926 54.132 53.050 0.259 0.000 0.911 106 N CB 0.003 38.616 38.487 0.210 0.000 0.961 106 N HN 0.346 nan 8.380 nan 0.000 0.446 107 A N 0.151 122.915 122.820 -0.093 0.000 2.070 107 A HA -0.104 4.207 4.320 -0.016 0.000 0.220 107 A C 0.629 178.017 177.584 -0.327 0.000 1.159 107 A CA 0.550 52.397 52.037 -0.315 0.000 0.656 107 A CB -0.177 18.412 19.000 -0.685 0.000 0.800 107 A HN 0.281 nan 8.150 nan 0.000 0.453 108 W N -0.244 121.054 121.300 -0.004 0.000 2.283 108 W HA 0.361 5.011 4.660 -0.016 0.000 0.317 108 W C 1.039 177.641 176.519 0.139 0.000 1.042 108 W CA -0.899 56.482 57.345 0.060 0.000 1.348 108 W CB 1.119 30.595 29.460 0.026 0.000 1.216 108 W HN 0.020 nan 8.180 nan 0.000 0.404 109 V N 4.758 124.831 119.914 0.265 0.000 2.380 109 V HA -0.322 3.788 4.120 -0.016 0.000 0.251 109 V C 2.019 178.217 176.094 0.174 0.000 1.063 109 V CA 3.030 65.440 62.300 0.184 0.000 1.055 109 V CB -0.318 31.576 31.823 0.120 0.000 0.657 109 V HN 0.604 nan 8.190 nan 0.000 0.455 110 A N -1.474 121.476 122.820 0.216 0.000 1.969 110 A HA -0.229 4.082 4.320 -0.016 0.000 0.218 110 A C 1.904 179.577 177.584 0.149 0.000 1.169 110 A CA 1.639 53.765 52.037 0.149 0.000 0.635 110 A CB -0.926 18.185 19.000 0.186 0.000 0.810 110 A HN 0.857 nan 8.150 nan 0.000 0.445 111 W N 0.622 121.970 121.300 0.080 0.000 2.379 111 W HA -0.128 4.521 4.660 -0.017 0.000 0.307 111 W C 2.347 178.878 176.519 0.019 0.000 1.200 111 W CA 1.838 59.195 57.345 0.020 0.000 1.297 111 W CB -0.209 29.229 29.460 -0.037 0.000 1.140 111 W HN 0.268 nan 8.180 nan 0.000 0.507 112 R N 0.166 120.717 120.500 0.086 0.000 2.081 112 R HA -0.181 4.149 4.340 -0.016 0.000 0.235 112 R C 1.790 177.957 176.300 -0.222 0.000 1.131 112 R CA 1.945 57.973 56.100 -0.121 0.000 0.960 112 R CB -0.512 29.859 30.300 0.118 0.000 0.856 112 R HN 0.162 nan 8.270 nan 0.000 0.436 113 N N -0.160 118.462 118.700 -0.131 0.000 2.415 113 N HA -0.024 4.706 4.740 -0.016 0.000 0.176 113 N C 0.834 176.218 175.510 -0.211 0.000 1.042 113 N CA 0.845 53.808 53.050 -0.145 0.000 0.902 113 N CB 0.340 38.772 38.487 -0.091 0.000 0.986 113 N HN 0.297 nan 8.380 nan 0.000 0.447 114 R N -1.647 118.697 120.500 -0.260 0.000 2.517 114 R HA 0.335 4.666 4.340 -0.016 0.000 0.265 114 R C 0.878 177.050 176.300 -0.213 0.000 0.921 114 R CA 0.020 55.923 56.100 -0.328 0.000 1.054 114 R CB 0.455 30.366 30.300 -0.648 0.000 1.340 114 R HN 0.101 nan 8.270 nan 0.000 0.551 115 c N 0.599 119.019 118.600 -0.300 0.000 2.553 115 c HA 0.189 4.749 4.570 -0.016 0.000 0.447 115 c C 1.006 174.799 174.090 -0.495 0.000 1.351 115 c CA -0.431 55.729 56.329 -0.282 0.000 2.354 115 c CB 0.144 42.490 42.510 -0.273 0.000 2.905 115 c HN 0.261 nan 8.230 nan 0.000 0.554 116 K N 1.389 121.191 120.400 -0.997 0.000 2.466 116 K HA 0.289 4.599 4.320 -0.016 0.000 0.278 116 K C 1.110 177.491 176.600 -0.363 0.000 1.048 116 K CA 1.257 56.991 56.287 -0.922 0.000 1.088 116 K CB -0.263 31.578 32.500 -1.097 0.000 0.884 116 K HN 0.664 nan 8.250 nan 0.000 0.478 117 G N 2.607 111.297 108.800 -0.182 0.000 2.148 117 G HA2 -0.291 3.659 3.960 -0.016 0.000 0.254 117 G HA3 -0.291 3.659 3.960 -0.016 0.000 0.254 117 G C 0.125 174.999 174.900 -0.045 0.000 0.981 117 G CA 0.689 45.741 45.100 -0.080 0.000 0.670 117 G HN 0.831 nan 8.290 nan 0.000 0.528 118 T N -2.634 111.903 114.554 -0.028 0.000 2.948 118 T HA 0.549 4.889 4.350 -0.016 0.000 0.285 118 T C -0.023 174.719 174.700 0.070 0.000 1.019 118 T CA 0.157 62.271 62.100 0.023 0.000 1.013 118 T CB 2.043 70.942 68.868 0.052 0.000 1.117 118 T HN 0.102 nan 8.240 nan 0.000 0.533 119 D N 1.375 121.815 120.400 0.067 0.000 2.541 119 D HA 0.079 4.709 4.640 -0.016 0.000 0.231 119 D C 1.609 177.987 176.300 0.129 0.000 1.163 119 D CA -0.246 53.795 54.000 0.069 0.000 1.077 119 D CB -0.493 40.321 40.800 0.023 0.000 1.110 119 D HN 0.532 nan 8.370 nan 0.000 0.499 120 V N 0.909 120.949 119.914 0.210 0.000 2.913 120 V HA -0.232 3.878 4.120 -0.016 0.000 0.260 120 V C 1.687 177.978 176.094 0.329 0.000 1.098 120 V CA 1.158 63.685 62.300 0.378 0.000 1.121 120 V CB -0.746 31.285 31.823 0.345 0.000 0.714 120 V HN 0.230 nan 8.190 nan 0.000 0.487 121 Q N 1.759 121.669 119.800 0.184 0.000 2.226 121 Q HA 0.106 4.436 4.340 -0.016 0.000 0.204 121 Q C 2.375 178.431 176.000 0.094 0.000 0.975 121 Q CA 1.847 57.733 55.803 0.138 0.000 0.866 121 Q CB -0.817 27.973 28.738 0.087 0.000 0.915 121 Q HN 0.753 nan 8.270 nan 0.000 0.440 122 A N -0.430 122.397 122.820 0.013 0.000 2.076 122 A HA -0.168 4.142 4.320 -0.016 0.000 0.220 122 A C 1.378 178.854 177.584 -0.180 0.000 1.160 122 A CA 0.972 52.929 52.037 -0.133 0.000 0.653 122 A CB -0.896 17.944 19.000 -0.267 0.000 0.801 122 A HN 0.580 nan 8.150 nan 0.000 0.455 123 W N 0.001 121.349 121.300 0.079 0.000 2.595 123 W HA 0.062 4.711 4.660 -0.018 0.000 0.257 123 W C 1.725 178.288 176.519 0.072 0.000 1.267 123 W CA 0.890 58.288 57.345 0.088 0.000 1.300 123 W CB -0.091 29.437 29.460 0.112 0.000 1.120 123 W HN 0.512 nan 8.180 nan 0.000 0.618 124 I N -2.245 118.464 120.570 0.232 0.000 4.082 124 I HA 0.323 4.483 4.170 -0.016 0.000 0.337 124 I C 1.083 177.253 176.117 0.088 0.000 1.352 124 I CA -0.577 60.816 61.300 0.155 0.000 1.097 124 I CB -0.347 37.741 38.000 0.146 0.000 1.048 124 I HN -0.329 nan 8.210 nan 0.000 0.393 125 R N 2.365 122.900 120.500 0.058 0.000 2.538 125 R HA 0.237 4.567 4.340 -0.016 0.000 0.282 125 R C 1.282 177.593 176.300 0.019 0.000 1.009 125 R CA 1.590 57.703 56.100 0.023 0.000 1.063 125 R CB 0.181 30.472 30.300 -0.014 0.000 0.945 125 R HN 0.602 nan 8.270 nan 0.000 0.414 126 G N 2.677 111.488 108.800 0.018 0.000 2.199 126 G HA2 -0.302 3.648 3.960 -0.016 0.000 0.254 126 G HA3 -0.302 3.648 3.960 -0.016 0.000 0.254 126 G C 0.021 174.933 174.900 0.021 0.000 0.982 126 G CA 0.121 45.230 45.100 0.015 0.000 0.632 126 G HN 0.682 nan 8.290 nan 0.000 0.529 127 c N 0.512 119.130 118.600 0.029 0.000 2.463 127 c HA 0.672 5.232 4.570 -0.016 0.000 0.380 127 c C 1.066 175.171 174.090 0.025 0.000 1.264 127 c CA -0.738 55.608 56.329 0.028 0.000 2.161 127 c CB 0.938 43.470 42.510 0.037 0.000 2.515 127 c HN 0.617 nan 8.230 nan 0.000 0.565 128 R N 2.547 123.059 120.500 0.019 0.000 2.272 128 R HA 0.588 4.919 4.340 -0.016 0.000 0.334 128 R C -0.893 175.418 176.300 0.019 0.000 1.117 128 R CA 0.301 56.411 56.100 0.017 0.000 0.966 128 R CB -0.282 30.025 30.300 0.013 0.000 1.049 128 R HN 0.753 nan 8.270 nan 0.000 0.477 129 L N 0.000 121.236 121.223 0.021 0.000 2.949 129 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.078 42.059 0.032 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502