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 2pc2_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 0.000 176.593 176.600 -0.012 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 1 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 2 V N 4.872 124.771 119.914 -0.024 0.000 2.333 2 V HA 0.396 4.495 4.120 -0.034 0.000 0.274 2 V C -0.147 175.956 176.094 0.015 0.000 1.028 2 V CA -0.585 61.758 62.300 0.071 0.000 0.851 2 V CB 0.237 32.112 31.823 0.087 0.000 1.000 2 V HN 0.557 nan 8.190 nan 0.000 0.456 3 F N 2.708 122.655 119.950 -0.005 0.000 2.459 3 F HA 0.483 4.988 4.527 -0.036 0.000 0.346 3 F C 1.407 177.042 175.800 -0.274 0.000 1.128 3 F CA 0.722 58.635 58.000 -0.145 0.000 1.268 3 F CB 0.735 39.602 39.000 -0.222 0.000 1.161 3 F HN 0.568 nan 8.300 nan 0.000 0.583 4 G N 2.144 110.901 108.800 -0.072 0.000 2.503 4 G HA2 0.245 4.185 3.960 -0.034 0.000 0.257 4 G HA3 0.245 4.185 3.960 -0.034 0.000 0.257 4 G C 0.799 175.456 174.900 -0.406 0.000 1.214 4 G CA -0.693 44.308 45.100 -0.166 0.000 0.839 4 G HN 0.841 nan 8.290 nan 0.000 0.559 5 R N 0.022 120.255 120.500 -0.446 0.000 2.096 5 R HA -0.100 4.220 4.340 -0.034 0.000 0.235 5 R C 1.973 178.189 176.300 -0.140 0.000 1.127 5 R CA 1.774 57.622 56.100 -0.419 0.000 0.968 5 R CB -0.947 29.432 30.300 0.132 0.000 0.861 5 R HN 0.410 nan 8.270 nan 0.000 0.440 6 c N 1.063 119.635 118.600 -0.046 0.000 2.475 6 c HA 0.023 4.572 4.570 -0.034 0.000 0.279 6 c C 2.597 176.687 174.090 0.000 0.000 1.322 6 c CA 0.596 56.925 56.329 -0.000 0.000 1.734 6 c CB -0.584 41.936 42.510 0.017 0.000 2.005 6 c HN 0.651 nan 8.230 nan 0.000 0.495 7 E N 0.689 120.896 120.200 0.011 0.000 2.058 7 E HA -0.264 4.065 4.350 -0.034 0.000 0.194 7 E C 2.023 178.701 176.600 0.131 0.000 0.997 7 E CA 1.287 57.745 56.400 0.096 0.000 0.801 7 E CB -0.172 29.604 29.700 0.127 0.000 0.746 7 E HN 0.507 nan 8.360 nan 0.000 0.450 8 L N 0.695 121.921 121.223 0.004 0.000 2.072 8 L HA -0.016 4.304 4.340 -0.034 0.000 0.205 8 L C 2.291 179.055 176.870 -0.177 0.000 1.079 8 L CA 2.009 56.672 54.840 -0.295 0.000 0.752 8 L CB -0.706 41.035 42.059 -0.530 0.000 0.906 8 L HN 0.168 nan 8.230 nan 0.000 0.436 9 A N -0.296 122.474 122.820 -0.084 0.000 1.917 9 A HA -0.214 4.086 4.320 -0.034 0.000 0.219 9 A C 2.449 180.026 177.584 -0.012 0.000 1.182 9 A CA 2.167 54.195 52.037 -0.014 0.000 0.633 9 A CB -1.231 17.792 19.000 0.039 0.000 0.819 9 A HN 0.578 nan 8.150 nan 0.000 0.448 10 A N -0.414 122.404 122.820 -0.002 0.000 1.898 10 A HA 0.211 4.511 4.320 -0.034 0.000 0.216 10 A C 2.522 180.107 177.584 0.002 0.000 1.181 10 A CA 2.031 54.072 52.037 0.006 0.000 0.620 10 A CB -1.026 17.985 19.000 0.020 0.000 0.819 10 A HN 1.091 nan 8.150 nan 0.000 0.442 11 A N -0.538 122.290 122.820 0.013 0.000 1.902 11 A HA -0.121 4.178 4.320 -0.034 0.000 0.217 11 A C 2.265 179.887 177.584 0.064 0.000 1.181 11 A CA 1.813 53.885 52.037 0.058 0.000 0.623 11 A CB -0.545 18.486 19.000 0.052 0.000 0.818 11 A HN 0.526 nan 8.150 nan 0.000 0.443 12 M N -0.938 118.626 119.600 -0.060 0.000 2.117 12 M HA -0.149 4.311 4.480 -0.034 0.000 0.262 12 M C 2.301 178.549 176.300 -0.086 0.000 1.065 12 M CA 1.927 57.161 55.300 -0.111 0.000 1.114 12 M CB -0.274 32.232 32.600 -0.157 0.000 1.361 12 M HN 0.462 nan 8.290 nan 0.000 0.408 13 K N 0.459 120.828 120.400 -0.051 0.000 2.057 13 K HA -0.133 4.167 4.320 -0.034 0.000 0.206 13 K C 1.976 178.536 176.600 -0.068 0.000 1.050 13 K CA 1.245 57.507 56.287 -0.042 0.000 0.935 13 K CB 0.036 32.528 32.500 -0.013 0.000 0.715 13 K HN 0.257 nan 8.250 nan 0.000 0.439 14 R N -0.530 119.915 120.500 -0.092 0.000 2.152 14 R HA -0.087 4.233 4.340 -0.034 0.000 0.232 14 R C 1.253 177.354 176.300 -0.332 0.000 1.117 14 R CA 0.946 56.927 56.100 -0.198 0.000 0.981 14 R CB -0.137 30.020 30.300 -0.238 0.000 0.870 14 R HN 0.378 nan 8.270 nan 0.000 0.451 15 H N -1.012 117.988 119.070 -0.117 0.000 2.519 15 H HA 0.159 4.713 4.556 -0.004 0.000 0.289 15 H C 0.971 176.185 175.328 -0.190 0.000 1.040 15 H CA 0.690 56.648 56.048 -0.151 0.000 1.165 15 H CB 0.890 30.540 29.762 -0.186 0.000 1.462 15 H HN 0.458 nan 8.280 nan 0.000 0.555 16 G N 1.183 109.934 108.800 -0.082 0.000 2.141 16 G HA2 -0.255 3.685 3.960 -0.034 0.000 0.242 16 G HA3 -0.255 3.685 3.960 -0.034 0.000 0.242 16 G C 0.993 175.841 174.900 -0.087 0.000 0.982 16 G CA 0.205 45.272 45.100 -0.056 0.000 0.662 16 G HN 0.435 nan 8.290 nan 0.000 0.527 17 L N 0.334 121.418 121.223 -0.231 0.000 2.591 17 L HA 0.187 4.507 4.340 -0.034 0.000 0.228 17 L C 1.077 177.886 176.870 -0.101 0.000 1.133 17 L CA 0.076 54.660 54.840 -0.427 0.000 0.880 17 L CB 0.085 41.594 42.059 -0.917 0.000 1.033 17 L HN 0.172 nan 8.230 nan 0.000 0.450 18 D N 1.388 121.800 120.400 0.019 0.000 2.346 18 D HA -0.055 4.565 4.640 -0.034 0.000 0.267 18 D C 0.489 176.888 176.300 0.165 0.000 1.320 18 D CA 0.416 54.484 54.000 0.114 0.000 0.951 18 D CB -0.055 40.787 40.800 0.071 0.000 1.079 18 D HN 0.036 nan 8.370 nan 0.000 0.509 19 N N 2.467 121.325 118.700 0.263 0.000 2.776 19 N HA -0.286 4.434 4.740 -0.034 0.000 0.250 19 N C -1.101 174.570 175.510 0.269 0.000 1.112 19 N CA 0.267 53.468 53.050 0.251 0.000 0.733 19 N CB -1.970 36.595 38.487 0.131 0.000 1.097 19 N HN 0.473 nan 8.380 nan 0.000 0.558 20 Y N 1.588 122.043 120.300 0.260 0.000 2.544 20 Y HA 0.162 4.686 4.550 -0.044 0.000 0.330 20 Y C 1.528 177.650 175.900 0.370 0.000 1.136 20 Y CA 0.788 59.017 58.100 0.214 0.000 1.417 20 Y CB 0.366 38.840 38.460 0.023 0.000 1.229 20 Y HN 0.226 nan 8.280 nan 0.000 0.532 21 R N 4.030 124.429 120.500 -0.168 0.000 3.610 21 R HA -0.258 4.062 4.340 -0.034 0.000 0.274 21 R C 0.918 177.230 176.300 0.020 0.000 1.123 21 R CA 0.939 57.042 56.100 0.006 0.000 0.747 21 R CB -1.689 28.759 30.300 0.247 0.000 1.149 21 R HN 1.434 nan 8.270 nan 0.000 0.471 22 G N -1.880 106.913 108.800 -0.010 0.000 2.184 22 G HA2 -0.353 3.586 3.960 -0.034 0.000 0.264 22 G HA3 -0.353 3.586 3.960 -0.034 0.000 0.264 22 G C -0.332 174.470 174.900 -0.163 0.000 0.975 22 G CA 0.537 45.569 45.100 -0.114 0.000 0.642 22 G HN 0.412 nan 8.290 nan 0.000 0.536 23 Y N 2.317 122.711 120.300 0.157 0.000 2.404 23 Y HA 0.527 5.054 4.550 -0.038 0.000 0.344 23 Y C 1.232 177.268 175.900 0.227 0.000 0.970 23 Y CA -0.360 57.797 58.100 0.094 0.000 1.180 23 Y CB 1.128 39.489 38.460 -0.164 0.000 1.138 23 Y HN 0.379 nan 8.280 nan 0.000 0.510 24 S N 2.491 118.360 115.700 0.281 0.000 2.576 24 S HA -0.031 4.418 4.470 -0.034 0.000 0.272 24 S C 1.213 176.027 174.600 0.357 0.000 1.352 24 S CA -0.731 57.630 58.200 0.268 0.000 1.021 24 S CB 0.729 64.043 63.200 0.189 0.000 0.887 24 S HN 0.770 nan 8.310 nan 0.000 0.542 25 L N 2.923 124.343 121.223 0.328 0.000 2.043 25 L HA 0.033 4.353 4.340 -0.034 0.000 0.212 25 L C 2.423 179.479 176.870 0.310 0.000 1.075 25 L CA 2.519 57.566 54.840 0.345 0.000 0.752 25 L CB -1.508 40.672 42.059 0.202 0.000 0.891 25 L HN 1.004 nan 8.230 nan 0.000 0.432 26 G N -0.981 107.975 108.800 0.261 0.000 2.450 26 G HA2 -0.310 3.629 3.960 -0.034 0.000 0.220 26 G HA3 -0.310 3.629 3.960 -0.034 0.000 0.220 26 G C 1.499 176.542 174.900 0.238 0.000 1.130 26 G CA 0.788 46.058 45.100 0.284 0.000 0.760 26 G HN 0.477 nan 8.290 nan 0.000 0.557 27 N N 0.230 119.043 118.700 0.188 0.000 2.104 27 N HA -0.120 4.599 4.740 -0.034 0.000 0.190 27 N C 1.960 177.377 175.510 -0.155 0.000 1.024 27 N CA 1.241 54.350 53.050 0.099 0.000 0.853 27 N CB -0.290 38.205 38.487 0.012 0.000 1.008 27 N HN 0.602 nan 8.380 nan 0.000 0.424 28 W N 0.965 122.227 121.300 -0.063 0.000 2.418 28 W HA -0.006 4.642 4.660 -0.021 0.000 0.292 28 W C 2.347 178.751 176.519 -0.191 0.000 1.213 28 W CA 0.018 57.225 57.345 -0.231 0.000 1.283 28 W CB -0.685 28.646 29.460 -0.214 0.000 1.119 28 W HN -0.194 nan 8.180 nan 0.000 0.542 29 V N -0.433 119.560 119.914 0.133 0.000 2.307 29 V HA -0.331 3.769 4.120 -0.034 0.000 0.245 29 V C 2.170 178.198 176.094 -0.109 0.000 1.045 29 V CA 1.753 64.109 62.300 0.094 0.000 1.024 29 V CB -1.210 30.722 31.823 0.182 0.000 0.651 29 V HN 0.408 nan 8.190 nan 0.000 0.449 30 c N 0.361 118.792 118.600 -0.281 0.000 2.429 30 c HA -0.099 4.451 4.570 -0.034 0.000 0.277 30 c C 3.092 177.013 174.090 -0.281 0.000 1.262 30 c CA 0.815 56.764 56.329 -0.634 0.000 1.733 30 c CB -1.228 41.020 42.510 -0.438 0.000 2.010 30 c HN 0.588 nan 8.230 nan 0.000 0.483 31 A N 0.456 123.213 122.820 -0.105 0.000 1.883 31 A HA 0.033 4.332 4.320 -0.034 0.000 0.217 31 A C 2.492 179.938 177.584 -0.231 0.000 1.186 31 A CA 2.424 54.387 52.037 -0.124 0.000 0.624 31 A CB -1.257 17.469 19.000 -0.457 0.000 0.822 31 A HN 0.847 nan 8.150 nan 0.000 0.444 32 A N -0.152 122.519 122.820 -0.248 0.000 1.902 32 A HA -0.162 4.138 4.320 -0.034 0.000 0.217 32 A C 2.058 179.369 177.584 -0.455 0.000 1.181 32 A CA 2.463 54.375 52.037 -0.208 0.000 0.623 32 A CB -0.437 18.555 19.000 -0.012 0.000 0.818 32 A HN 0.499 nan 8.150 nan 0.000 0.443 33 K N -0.467 119.420 120.400 -0.855 0.000 2.009 33 K HA -0.129 4.170 4.320 -0.034 0.000 0.210 33 K C 1.259 177.221 176.600 -1.063 0.000 1.049 33 K CA 2.075 57.413 56.287 -1.583 0.000 0.929 33 K CB -0.673 30.700 32.500 -1.879 0.000 0.714 33 K HN 0.382 nan 8.250 nan 0.000 0.440 34 F N 0.891 120.576 119.950 -0.442 0.000 2.664 34 F HA 0.170 4.676 4.527 -0.034 0.000 0.296 34 F C 2.100 177.811 175.800 -0.148 0.000 1.125 34 F CA 0.369 58.218 58.000 -0.253 0.000 1.444 34 F CB 0.046 38.928 39.000 -0.196 0.000 1.114 34 F HN 0.050 nan 8.300 nan 0.000 0.576 35 E N 0.016 120.207 120.200 -0.016 0.000 2.028 35 E HA -0.103 4.226 4.350 -0.034 0.000 0.190 35 E C 2.063 178.656 176.600 -0.011 0.000 0.984 35 E CA 1.798 58.215 56.400 0.029 0.000 0.800 35 E CB -0.461 29.266 29.700 0.045 0.000 0.758 35 E HN 0.365 nan 8.360 nan 0.000 0.448 36 S N -0.462 115.190 115.700 -0.080 0.000 2.666 36 S HA 0.100 4.549 4.470 -0.034 0.000 0.239 36 S C 0.297 174.844 174.600 -0.089 0.000 1.031 36 S CA -0.338 57.834 58.200 -0.047 0.000 1.015 36 S CB 0.131 63.332 63.200 0.001 0.000 0.981 36 S HN 0.085 nan 8.310 nan 0.000 0.547 37 N N 1.507 120.066 118.700 -0.236 0.000 2.721 37 N HA -0.209 4.510 4.740 -0.034 0.000 0.249 37 N C -0.585 174.852 175.510 -0.122 0.000 1.072 37 N CA 1.107 53.979 53.050 -0.296 0.000 0.710 37 N CB -1.904 36.506 38.487 -0.127 0.000 0.993 37 N HN 0.528 nan 8.380 nan 0.000 0.547 38 F N -2.919 116.995 119.950 -0.059 0.000 2.953 38 F HA -0.250 4.258 4.527 -0.033 0.000 0.292 38 F C 0.813 176.670 175.800 0.094 0.000 0.747 38 F CA 0.564 58.571 58.000 0.011 0.000 1.222 38 F CB -1.989 37.039 39.000 0.047 0.000 1.457 38 F HN 0.266 nan 8.300 nan 0.000 0.383 39 N N 0.925 119.744 118.700 0.199 0.000 2.439 39 N HA 0.256 4.976 4.740 -0.034 0.000 0.249 39 N C 1.199 176.798 175.510 0.149 0.000 1.003 39 N CA 0.653 53.797 53.050 0.157 0.000 0.942 39 N CB 1.136 39.677 38.487 0.090 0.000 1.115 39 N HN 0.218 nan 8.380 nan 0.000 0.505 40 T N 0.908 115.571 114.554 0.182 0.000 2.929 40 T HA -0.141 4.189 4.350 -0.034 0.000 0.271 40 T C 0.926 175.697 174.700 0.118 0.000 1.085 40 T CA 1.271 63.468 62.100 0.162 0.000 1.125 40 T CB -0.065 68.917 68.868 0.190 0.000 0.874 40 T HN 0.600 nan 8.240 nan 0.000 0.494 41 Q N 0.554 120.413 119.800 0.099 0.000 2.247 41 Q HA 0.530 4.849 4.340 -0.034 0.000 0.204 41 Q C 0.671 176.716 176.000 0.075 0.000 0.872 41 Q CA -0.351 55.505 55.803 0.087 0.000 0.951 41 Q CB 0.488 29.266 28.738 0.066 0.000 1.099 41 Q HN 0.663 nan 8.270 nan 0.000 0.501 42 A N 1.720 124.580 122.820 0.068 0.000 2.511 42 A HA 0.278 4.578 4.320 -0.034 0.000 0.242 42 A C 0.400 177.990 177.584 0.011 0.000 1.069 42 A CA 0.413 52.472 52.037 0.037 0.000 0.763 42 A CB 0.077 19.097 19.000 0.034 0.000 1.001 42 A HN 0.231 nan 8.150 nan 0.000 0.498 43 T N 0.424 114.955 114.554 -0.038 0.000 2.912 43 T HA 0.675 5.004 4.350 -0.034 0.000 0.299 43 T C -1.026 173.601 174.700 -0.122 0.000 1.052 43 T CA -1.067 60.944 62.100 -0.148 0.000 0.996 43 T CB 1.498 70.257 68.868 -0.182 0.000 1.070 43 T HN 0.559 nan 8.240 nan 0.000 0.465 44 N N 1.567 120.170 118.700 -0.162 0.000 2.454 44 N HA 0.305 5.024 4.740 -0.034 0.000 0.291 44 N C -1.118 174.330 175.510 -0.104 0.000 1.079 44 N CA -0.677 52.317 53.050 -0.093 0.000 0.893 44 N CB 3.100 41.562 38.487 -0.043 0.000 1.512 44 N HN 0.647 nan 8.380 nan 0.000 0.497 45 R N 1.775 122.232 120.500 -0.072 0.000 2.390 45 R HA 0.251 4.570 4.340 -0.034 0.000 0.291 45 R C -0.424 175.864 176.300 -0.020 0.000 1.070 45 R CA -0.118 55.952 56.100 -0.050 0.000 1.014 45 R CB 0.613 30.894 30.300 -0.032 0.000 1.007 45 R HN 0.545 nan 8.270 nan 0.000 0.466 46 N N 0.373 119.069 118.700 -0.006 0.000 2.482 46 N HA 0.151 4.870 4.740 -0.034 0.000 0.279 46 N C 0.457 175.974 175.510 0.011 0.000 1.182 46 N CA -0.690 52.366 53.050 0.011 0.000 0.969 46 N CB 1.480 39.983 38.487 0.028 0.000 1.201 46 N HN 0.458 nan 8.380 nan 0.000 0.523 47 T N -0.277 114.286 114.554 0.014 0.000 2.833 47 T HA -0.163 4.166 4.350 -0.034 0.000 0.269 47 T C 0.971 175.678 174.700 0.010 0.000 1.054 47 T CA 1.329 63.435 62.100 0.011 0.000 1.135 47 T CB -0.357 68.518 68.868 0.012 0.000 0.869 47 T HN 0.690 nan 8.240 nan 0.000 0.466 48 D N 0.459 120.868 120.400 0.015 0.000 2.363 48 D HA 0.165 4.784 4.640 -0.034 0.000 0.226 48 D C 1.520 177.822 176.300 0.004 0.000 1.020 48 D CA 0.750 54.756 54.000 0.010 0.000 0.892 48 D CB -0.724 40.085 40.800 0.016 0.000 0.900 48 D HN 0.455 nan 8.370 nan 0.000 0.531 49 G N 0.006 108.811 108.800 0.007 0.000 2.195 49 G HA2 -0.299 3.640 3.960 -0.034 0.000 0.246 49 G HA3 -0.299 3.640 3.960 -0.034 0.000 0.246 49 G C 0.470 175.380 174.900 0.017 0.000 0.984 49 G CA 0.480 45.584 45.100 0.007 0.000 0.633 49 G HN 0.854 nan 8.290 nan 0.000 0.525 50 S N -0.400 115.313 115.700 0.023 0.000 2.624 50 S HA 0.729 5.178 4.470 -0.034 0.000 0.263 50 S C 0.011 174.635 174.600 0.040 0.000 1.287 50 S CA 0.761 58.990 58.200 0.048 0.000 0.990 50 S CB 1.999 65.233 63.200 0.058 0.000 0.950 50 S HN 0.716 nan 8.310 nan 0.000 0.561 51 T N 1.394 115.984 114.554 0.060 0.000 2.893 51 T HA 0.461 4.791 4.350 -0.034 0.000 0.293 51 T C -1.630 172.992 174.700 -0.130 0.000 1.027 51 T CA -0.684 61.349 62.100 -0.112 0.000 0.988 51 T CB 1.435 70.139 68.868 -0.274 0.000 1.043 51 T HN 0.626 nan 8.240 nan 0.000 0.461 52 D N 1.581 121.866 120.400 -0.191 0.000 2.198 52 D HA 0.401 5.021 4.640 -0.034 0.000 0.245 52 D C -0.931 175.228 176.300 -0.235 0.000 1.079 52 D CA 0.061 54.028 54.000 -0.055 0.000 0.854 52 D CB 0.816 41.630 40.800 0.024 0.000 1.148 52 D HN 0.406 nan 8.370 nan 0.000 0.456 53 Y N 0.641 121.003 120.300 0.104 0.000 2.350 53 Y HA 0.516 5.045 4.550 -0.035 0.000 0.338 53 Y C 1.149 177.098 175.900 0.082 0.000 0.961 53 Y CA -0.280 57.870 58.100 0.084 0.000 1.100 53 Y CB 2.018 40.526 38.460 0.080 0.000 1.179 53 Y HN 0.639 nan 8.280 nan 0.000 0.454 54 G N 1.914 110.832 108.800 0.196 0.000 2.681 54 G HA2 -0.305 3.634 3.960 -0.034 0.000 0.220 54 G HA3 -0.305 3.634 3.960 -0.034 0.000 0.220 54 G C 0.446 175.408 174.900 0.104 0.000 1.353 54 G CA -0.091 45.098 45.100 0.149 0.000 0.872 54 G HN 0.750 nan 8.290 nan 0.000 0.557 55 I N -0.117 120.500 120.570 0.078 0.000 2.335 55 I HA 0.041 4.190 4.170 -0.034 0.000 0.251 55 I C 2.004 178.122 176.117 0.002 0.000 1.129 55 I CA 1.929 63.255 61.300 0.042 0.000 1.402 55 I CB -0.131 37.867 38.000 -0.003 0.000 1.069 55 I HN 0.399 nan 8.210 nan 0.000 0.424 56 L N 0.461 121.701 121.223 0.027 0.000 2.910 56 L HA 0.242 4.562 4.340 -0.034 0.000 0.252 56 L C 0.043 177.068 176.870 0.258 0.000 1.195 56 L CA -0.182 54.683 54.840 0.043 0.000 1.003 56 L CB 0.041 42.084 42.059 -0.026 0.000 1.328 56 L HN 0.137 nan 8.230 nan 0.000 0.540 57 Q N 1.101 121.016 119.800 0.192 0.000 2.443 57 Q HA -0.184 4.136 4.340 -0.034 0.000 0.337 57 Q C -0.204 175.944 176.000 0.248 0.000 1.401 57 Q CA 1.002 56.924 55.803 0.199 0.000 0.943 57 Q CB -1.585 27.257 28.738 0.172 0.000 1.177 57 Q HN 0.510 nan 8.270 nan 0.000 0.394 58 I N 1.159 121.887 120.570 0.264 0.000 2.416 58 I HA 0.053 4.203 4.170 -0.034 0.000 0.288 58 I C 1.041 177.382 176.117 0.373 0.000 1.051 58 I CA -0.245 61.209 61.300 0.257 0.000 1.375 58 I CB 0.647 38.771 38.000 0.207 0.000 1.407 58 I HN 0.144 nan 8.210 nan 0.000 0.516 59 N N 3.182 122.156 118.700 0.457 0.000 2.530 59 N HA 0.058 4.777 4.740 -0.034 0.000 0.277 59 N C 0.924 176.673 175.510 0.399 0.000 1.168 59 N CA -0.107 53.195 53.050 0.420 0.000 0.979 59 N CB 1.039 39.769 38.487 0.405 0.000 1.141 59 N HN 0.571 nan 8.380 nan 0.000 0.459 60 S N 2.316 118.202 115.700 0.311 0.000 2.558 60 S HA 0.027 4.476 4.470 -0.034 0.000 0.217 60 S C 1.662 176.292 174.600 0.050 0.000 0.975 60 S CA -0.050 58.275 58.200 0.208 0.000 0.912 60 S CB -0.072 63.293 63.200 0.274 0.000 0.776 60 S HN 0.669 nan 8.310 nan 0.000 0.526 61 R N -0.311 120.198 120.500 0.015 0.000 2.073 61 R HA 0.059 4.379 4.340 -0.034 0.000 0.229 61 R C 1.315 177.339 176.300 -0.459 0.000 1.120 61 R CA 1.393 57.372 56.100 -0.202 0.000 0.967 61 R CB -0.099 30.099 30.300 -0.169 0.000 0.862 61 R HN 0.570 nan 8.270 nan 0.000 0.436 62 W N -2.014 119.088 121.300 -0.330 0.000 2.792 62 W HA 0.184 4.823 4.660 -0.035 0.000 0.262 62 W C 1.159 177.211 176.519 -0.778 0.000 1.212 62 W CA -0.458 56.441 57.345 -0.744 0.000 1.433 62 W CB 0.121 28.829 29.460 -1.254 0.000 1.004 62 W HN 0.052 nan 8.180 nan 0.000 0.608 63 W N -1.110 120.309 121.300 0.199 0.000 2.866 63 W HA 0.234 4.875 4.660 -0.031 0.000 0.258 63 W C 0.594 177.153 176.519 0.067 0.000 1.183 63 W CA 0.057 57.480 57.345 0.129 0.000 1.451 63 W CB -0.131 29.394 29.460 0.109 0.000 0.959 63 W HN -0.351 nan 8.180 nan 0.000 0.622 64 c N -0.308 118.430 118.600 0.231 0.000 2.994 64 c HA 0.658 5.208 4.570 -0.034 0.000 0.304 64 c C -0.646 173.456 174.090 0.020 0.000 1.273 64 c CA -1.234 55.155 56.329 0.100 0.000 1.537 64 c CB 1.049 43.594 42.510 0.059 0.000 2.001 64 c HN 0.156 nan 8.230 nan 0.000 0.471 65 N N 1.138 119.822 118.700 -0.027 0.000 2.437 65 N HA 0.387 5.107 4.740 -0.034 0.000 0.259 65 N C 0.137 175.599 175.510 -0.079 0.000 0.983 65 N CA -0.137 52.886 53.050 -0.045 0.000 0.937 65 N CB 1.019 39.482 38.487 -0.040 0.000 1.122 65 N HN 0.861 nan 8.380 nan 0.000 0.499 66 D N 2.265 122.629 120.400 -0.059 0.000 2.395 66 D HA 0.189 4.809 4.640 -0.034 0.000 0.213 66 D C 1.135 177.426 176.300 -0.015 0.000 1.110 66 D CA 0.228 54.189 54.000 -0.065 0.000 0.835 66 D CB -0.376 40.421 40.800 -0.005 0.000 0.965 66 D HN 0.679 nan 8.370 nan 0.000 0.505 67 G N 1.128 109.917 108.800 -0.018 0.000 2.189 67 G HA2 -0.379 3.560 3.960 -0.034 0.000 0.267 67 G HA3 -0.379 3.560 3.960 -0.034 0.000 0.267 67 G C 1.054 175.953 174.900 -0.003 0.000 0.975 67 G CA 0.332 45.424 45.100 -0.013 0.000 0.644 67 G HN 0.471 nan 8.290 nan 0.000 0.537 68 R N -0.364 120.143 120.500 0.012 0.000 2.590 68 R HA 0.250 4.569 4.340 -0.034 0.000 0.410 68 R C -0.348 175.961 176.300 0.015 0.000 1.010 68 R CA 0.341 56.452 56.100 0.018 0.000 1.155 68 R CB 0.885 31.208 30.300 0.038 0.000 1.455 68 R HN 0.215 nan 8.270 nan 0.000 0.567 69 T N 2.409 116.963 114.554 0.001 0.000 3.241 69 T HA 0.258 4.588 4.350 -0.034 0.000 0.387 69 T C -2.611 172.058 174.700 -0.052 0.000 1.451 69 T CA -1.440 60.650 62.100 -0.017 0.000 1.363 69 T CB 1.479 70.344 68.868 -0.004 0.000 1.074 69 T HN -0.148 nan 8.240 nan 0.000 0.598 70 P HA 0.210 nan 4.420 nan 0.000 0.260 70 P C 1.131 178.371 177.300 -0.100 0.000 1.172 70 P CA 1.187 64.249 63.100 -0.064 0.000 0.760 70 P CB 0.204 31.874 31.700 -0.050 0.000 0.773 71 G N 1.912 110.643 108.800 -0.114 0.000 2.157 71 G HA2 -0.266 3.674 3.960 -0.034 0.000 0.248 71 G HA3 -0.266 3.674 3.960 -0.034 0.000 0.248 71 G C 0.502 175.263 174.900 -0.231 0.000 0.979 71 G CA 0.081 45.084 45.100 -0.162 0.000 0.650 71 G HN 0.768 nan 8.290 nan 0.000 0.529 72 S N -0.429 115.154 115.700 -0.196 0.000 2.593 72 S HA 0.240 4.689 4.470 -0.034 0.000 0.300 72 S C 1.787 176.232 174.600 -0.258 0.000 1.267 72 S CA 0.742 58.804 58.200 -0.230 0.000 1.065 72 S CB 0.490 63.612 63.200 -0.130 0.000 0.807 72 S HN 0.439 nan 8.310 nan 0.000 0.499 73 R N 3.227 123.505 120.500 -0.371 0.000 2.200 73 R HA 0.191 4.510 4.340 -0.034 0.000 0.208 73 R C 0.979 177.193 176.300 -0.144 0.000 1.033 73 R CA 0.682 56.602 56.100 -0.299 0.000 1.000 73 R CB -0.654 29.384 30.300 -0.436 0.000 0.906 73 R HN 0.930 nan 8.270 nan 0.000 0.462 74 N N 0.767 119.402 118.700 -0.109 0.000 2.705 74 N HA -0.215 4.504 4.740 -0.034 0.000 0.255 74 N C 0.074 175.613 175.510 0.048 0.000 1.008 74 N CA -0.198 52.846 53.050 -0.010 0.000 0.742 74 N CB -0.535 37.940 38.487 -0.021 0.000 0.906 74 N HN 0.253 nan 8.380 nan 0.000 0.541 75 L N -0.945 120.327 121.223 0.081 0.000 2.265 75 L HA -0.154 4.166 4.340 -0.034 0.000 0.215 75 L C 1.937 178.955 176.870 0.246 0.000 1.117 75 L CA 0.961 55.899 54.840 0.164 0.000 0.782 75 L CB -0.111 42.045 42.059 0.160 0.000 0.914 75 L HN 0.570 nan 8.230 nan 0.000 0.441 76 c N -0.613 118.149 118.600 0.270 0.000 2.697 76 c HA 0.153 4.702 4.570 -0.034 0.000 0.267 76 c C 1.264 175.417 174.090 0.105 0.000 1.278 76 c CA -0.545 55.898 56.329 0.189 0.000 1.708 76 c CB -1.694 40.929 42.510 0.189 0.000 1.860 76 c HN 0.692 nan 8.230 nan 0.000 0.589 77 N N 0.674 119.426 118.700 0.086 0.000 2.714 77 N HA -0.206 4.514 4.740 -0.034 0.000 0.253 77 N C -0.814 174.714 175.510 0.030 0.000 1.024 77 N CA 0.594 53.672 53.050 0.046 0.000 0.726 77 N CB -1.045 37.466 38.487 0.041 0.000 0.908 77 N HN 0.718 nan 8.380 nan 0.000 0.542 78 I N -0.737 119.849 120.570 0.027 0.000 2.841 78 I HA 0.470 4.619 4.170 -0.034 0.000 0.298 78 I C -2.494 173.612 176.117 -0.019 0.000 1.304 78 I CA -2.274 59.030 61.300 0.006 0.000 1.019 78 I CB 2.083 40.091 38.000 0.012 0.000 1.282 78 I HN -0.139 nan 8.210 nan 0.000 0.432 79 P HA 0.142 nan 4.420 nan 0.000 0.268 79 P C 0.291 177.512 177.300 -0.132 0.000 1.204 79 P CA -0.253 62.801 63.100 -0.078 0.000 0.768 79 P CB 0.561 32.221 31.700 -0.065 0.000 0.842 80 c N 1.273 119.725 118.600 -0.247 0.000 2.422 80 c HA -0.142 4.407 4.570 -0.034 0.000 0.279 80 c C 2.723 176.570 174.090 -0.406 0.000 1.305 80 c CA 1.723 57.773 56.329 -0.466 0.000 1.757 80 c CB -1.799 40.050 42.510 -1.103 0.000 1.962 80 c HN 0.692 nan 8.230 nan 0.000 0.499 81 S N 2.006 117.543 115.700 -0.272 0.000 2.419 81 S HA -0.137 4.312 4.470 -0.034 0.000 0.235 81 S C 1.905 176.469 174.600 -0.060 0.000 1.019 81 S CA 1.382 59.507 58.200 -0.124 0.000 0.982 81 S CB -0.512 62.646 63.200 -0.069 0.000 0.789 81 S HN 0.653 nan 8.310 nan 0.000 0.490 82 A N 1.587 124.369 122.820 -0.063 0.000 2.070 82 A HA 0.227 4.526 4.320 -0.034 0.000 0.220 82 A C 2.056 179.630 177.584 -0.017 0.000 1.159 82 A CA 1.035 53.053 52.037 -0.031 0.000 0.656 82 A CB -0.673 18.309 19.000 -0.030 0.000 0.800 82 A HN 0.610 nan 8.150 nan 0.000 0.453 83 L N -0.957 120.255 121.223 -0.018 0.000 2.611 83 L HA 0.190 4.510 4.340 -0.034 0.000 0.229 83 L C 0.893 177.805 176.870 0.070 0.000 1.137 83 L CA 0.043 54.898 54.840 0.024 0.000 0.901 83 L CB -0.065 42.024 42.059 0.050 0.000 1.098 83 L HN 0.298 nan 8.230 nan 0.000 0.456 84 L N -0.647 120.615 121.223 0.066 0.000 2.818 84 L HA 0.181 4.500 4.340 -0.034 0.000 0.243 84 L C 0.873 177.784 176.870 0.069 0.000 1.185 84 L CA -0.253 54.644 54.840 0.095 0.000 0.988 84 L CB 0.214 42.343 42.059 0.117 0.000 1.292 84 L HN 0.172 nan 8.230 nan 0.000 0.519 85 S N -1.607 114.123 115.700 0.050 0.000 2.585 85 S HA 0.153 4.602 4.470 -0.034 0.000 0.273 85 S C 1.263 175.904 174.600 0.069 0.000 1.339 85 S CA -0.568 57.658 58.200 0.043 0.000 1.028 85 S CB 1.709 64.923 63.200 0.023 0.000 0.906 85 S HN 0.110 nan 8.310 nan 0.000 0.528 86 S N 0.438 116.173 115.700 0.058 0.000 2.423 86 S HA -0.047 4.403 4.470 -0.034 0.000 0.231 86 S C 0.722 175.402 174.600 0.134 0.000 1.014 86 S CA 0.725 58.967 58.200 0.071 0.000 0.965 86 S CB -0.327 62.876 63.200 0.005 0.000 0.785 86 S HN 0.852 nan 8.310 nan 0.000 0.495 87 D N 1.321 121.775 120.400 0.090 0.000 2.225 87 D HA 0.129 4.748 4.640 -0.034 0.000 0.248 87 D C 0.985 177.292 176.300 0.012 0.000 1.096 87 D CA -0.313 53.737 54.000 0.084 0.000 0.863 87 D CB 1.009 41.837 40.800 0.046 0.000 1.156 87 D HN 0.280 nan 8.370 nan 0.000 0.450 88 I N 0.907 121.435 120.570 -0.070 0.000 3.684 88 I HA -0.015 4.134 4.170 -0.034 0.000 0.304 88 I C 1.326 177.226 176.117 -0.361 0.000 1.278 88 I CA -0.214 60.958 61.300 -0.214 0.000 1.272 88 I CB -0.060 37.749 38.000 -0.318 0.000 1.029 88 I HN 0.141 nan 8.210 nan 0.000 0.458 89 T N 1.985 116.301 114.554 -0.397 0.000 2.635 89 T HA -0.205 4.125 4.350 -0.034 0.000 0.267 89 T C 2.163 176.723 174.700 -0.233 0.000 1.040 89 T CA 2.177 64.020 62.100 -0.428 0.000 1.156 89 T CB -0.304 68.458 68.868 -0.177 0.000 0.863 89 T HN 0.631 nan 8.240 nan 0.000 0.430 90 A N 1.103 123.841 122.820 -0.136 0.000 1.933 90 A HA -0.077 4.222 4.320 -0.034 0.000 0.218 90 A C 2.634 180.163 177.584 -0.092 0.000 1.175 90 A CA 1.924 53.910 52.037 -0.086 0.000 0.628 90 A CB -0.865 18.107 19.000 -0.047 0.000 0.814 90 A HN 0.431 nan 8.150 nan 0.000 0.444 91 S N -0.513 115.124 115.700 -0.105 0.000 2.368 91 S HA -0.123 4.326 4.470 -0.034 0.000 0.225 91 S C 1.893 176.403 174.600 -0.151 0.000 1.030 91 S CA 1.452 59.598 58.200 -0.090 0.000 0.999 91 S CB -0.378 62.775 63.200 -0.078 0.000 0.844 91 S HN 0.359 nan 8.310 nan 0.000 0.459 92 V N 2.901 122.668 119.914 -0.245 0.000 2.358 92 V HA -0.148 3.951 4.120 -0.034 0.000 0.246 92 V C 2.109 178.033 176.094 -0.284 0.000 1.047 92 V CA 1.431 63.534 62.300 -0.329 0.000 1.035 92 V CB -0.805 30.778 31.823 -0.400 0.000 0.658 92 V HN 0.419 nan 8.190 nan 0.000 0.452 93 N N -0.257 118.321 118.700 -0.202 0.000 2.094 93 N HA -0.223 4.496 4.740 -0.034 0.000 0.191 93 N C 1.889 177.333 175.510 -0.111 0.000 1.023 93 N CA 1.949 54.915 53.050 -0.141 0.000 0.857 93 N CB -0.895 37.545 38.487 -0.078 0.000 1.013 93 N HN 0.576 nan 8.380 nan 0.000 0.426 94 c N 0.916 119.466 118.600 -0.084 0.000 2.457 94 c HA 0.219 4.768 4.570 -0.034 0.000 0.278 94 c C 2.782 176.818 174.090 -0.091 0.000 1.309 94 c CA 0.787 57.088 56.329 -0.046 0.000 1.735 94 c CB -1.229 41.280 42.510 -0.002 0.000 1.992 94 c HN 0.466 nan 8.230 nan 0.000 0.493 95 A N 0.496 123.271 122.820 -0.076 0.000 1.940 95 A HA -0.206 4.094 4.320 -0.034 0.000 0.219 95 A C 2.172 179.764 177.584 0.013 0.000 1.176 95 A CA 1.900 53.975 52.037 0.062 0.000 0.631 95 A CB -0.578 18.418 19.000 -0.007 0.000 0.814 95 A HN 0.774 nan 8.150 nan 0.000 0.446 96 K N -0.319 119.959 120.400 -0.204 0.000 2.148 96 K HA -0.110 4.189 4.320 -0.034 0.000 0.204 96 K C 1.976 178.602 176.600 0.042 0.000 1.050 96 K CA 1.515 57.667 56.287 -0.225 0.000 0.942 96 K CB -0.101 32.100 32.500 -0.498 0.000 0.724 96 K HN 0.464 nan 8.250 nan 0.000 0.446 97 K N 0.647 121.046 120.400 -0.002 0.000 2.076 97 K HA 0.001 4.300 4.320 -0.034 0.000 0.204 97 K C 2.056 178.632 176.600 -0.041 0.000 1.051 97 K CA 0.925 57.239 56.287 0.045 0.000 0.949 97 K CB -0.029 32.525 32.500 0.089 0.000 0.726 97 K HN 0.039 nan 8.250 nan 0.000 0.443 98 I N 0.620 121.001 120.570 -0.315 0.000 2.127 98 I HA -0.276 3.873 4.170 -0.034 0.000 0.241 98 I C 2.286 178.218 176.117 -0.308 0.000 1.075 98 I CA 1.052 61.907 61.300 -0.743 0.000 1.334 98 I CB -0.254 37.019 38.000 -1.212 0.000 1.040 98 I HN -0.011 nan 8.210 nan 0.000 0.405 99 V N 0.619 120.523 119.914 -0.017 0.000 2.913 99 V HA -0.168 3.931 4.120 -0.034 0.000 0.260 99 V C 2.001 178.185 176.094 0.149 0.000 1.098 99 V CA 2.105 64.485 62.300 0.132 0.000 1.121 99 V CB -0.314 31.773 31.823 0.441 0.000 0.714 99 V HN 0.610 nan 8.190 nan 0.000 0.487 100 S N -2.691 113.095 115.700 0.143 0.000 2.568 100 S HA 0.132 4.581 4.470 -0.034 0.000 0.232 100 S C 0.975 175.636 174.600 0.102 0.000 0.975 100 S CA 0.297 58.581 58.200 0.141 0.000 0.949 100 S CB 0.308 63.612 63.200 0.173 0.000 0.829 100 S HN 0.560 nan 8.310 nan 0.000 0.479 101 D N 0.748 121.199 120.400 0.086 0.000 2.349 101 D HA 0.379 4.998 4.640 -0.034 0.000 0.214 101 D C 1.371 177.701 176.300 0.050 0.000 1.063 101 D CA 1.010 55.075 54.000 0.108 0.000 0.847 101 D CB 0.148 41.096 40.800 0.246 0.000 0.933 101 D HN 0.550 nan 8.370 nan 0.000 0.513 102 G N -0.258 108.560 108.800 0.030 0.000 3.259 102 G HA2 -0.165 3.774 3.960 -0.034 0.000 0.217 102 G HA3 -0.165 3.774 3.960 -0.034 0.000 0.217 102 G C 0.676 175.577 174.900 0.002 0.000 0.993 102 G CA -0.378 44.725 45.100 0.007 0.000 0.836 102 G HN 0.167 nan 8.290 nan 0.000 0.514 103 N N 1.149 119.843 118.700 -0.009 0.000 2.241 103 N HA 0.369 5.088 4.740 -0.034 0.000 0.238 103 N C 1.346 176.863 175.510 0.011 0.000 1.244 103 N CA 1.034 54.080 53.050 -0.007 0.000 0.880 103 N CB 1.785 40.244 38.487 -0.046 0.000 1.179 103 N HN 1.009 nan 8.380 nan 0.000 0.513 104 G N 2.033 110.857 108.800 0.041 0.000 2.581 104 G HA2 -0.351 3.588 3.960 -0.034 0.000 0.291 104 G HA3 -0.351 3.588 3.960 -0.034 0.000 0.291 104 G C 0.838 175.634 174.900 -0.173 0.000 1.277 104 G CA 0.412 45.559 45.100 0.078 0.000 0.959 104 G HN 0.255 nan 8.290 nan 0.000 0.554 105 M N 1.400 120.682 119.600 -0.530 0.000 2.659 105 M HA 0.022 4.482 4.480 -0.034 0.000 0.243 105 M C 2.004 178.076 176.300 -0.380 0.000 1.111 105 M CA 0.516 55.298 55.300 -0.863 0.000 1.070 105 M CB -0.355 30.797 32.600 -2.414 0.000 1.525 105 M HN 0.470 nan 8.290 nan 0.000 0.517 106 N N 1.323 120.001 118.700 -0.036 0.000 2.430 106 N HA -0.105 4.614 4.740 -0.034 0.000 0.186 106 N C 1.647 177.171 175.510 0.023 0.000 1.032 106 N CA 1.170 54.327 53.050 0.179 0.000 0.893 106 N CB -0.208 38.368 38.487 0.150 0.000 0.957 106 N HN 0.367 nan 8.380 nan 0.000 0.442 107 A N 0.260 122.962 122.820 -0.198 0.000 2.032 107 A HA -0.135 4.165 4.320 -0.034 0.000 0.221 107 A C 0.634 177.963 177.584 -0.424 0.000 1.165 107 A CA 0.706 52.492 52.037 -0.418 0.000 0.645 107 A CB -0.322 18.173 19.000 -0.841 0.000 0.807 107 A HN 0.298 nan 8.150 nan 0.000 0.453 108 W N 0.294 121.557 121.300 -0.061 0.000 2.317 108 W HA 0.401 5.042 4.660 -0.033 0.000 0.327 108 W C 0.605 177.195 176.519 0.118 0.000 1.036 108 W CA -0.898 56.448 57.345 0.003 0.000 1.419 108 W CB 0.765 30.182 29.460 -0.071 0.000 1.253 108 W HN -0.001 nan 8.180 nan 0.000 0.392 109 V N 3.543 123.588 119.914 0.219 0.000 2.407 109 V HA -0.314 3.785 4.120 -0.034 0.000 0.248 109 V C 2.288 178.468 176.094 0.143 0.000 1.055 109 V CA 2.592 64.983 62.300 0.152 0.000 1.049 109 V CB -0.895 30.980 31.823 0.086 0.000 0.662 109 V HN 0.644 nan 8.190 nan 0.000 0.455 110 A N -0.980 121.942 122.820 0.171 0.000 1.930 110 A HA -0.261 4.039 4.320 -0.034 0.000 0.217 110 A C 1.942 179.583 177.584 0.095 0.000 1.175 110 A CA 1.717 53.820 52.037 0.110 0.000 0.627 110 A CB -0.832 18.257 19.000 0.148 0.000 0.815 110 A HN 0.754 nan 8.150 nan 0.000 0.443 111 W N 0.850 122.160 121.300 0.016 0.000 2.355 111 W HA -0.225 4.416 4.660 -0.032 0.000 0.309 111 W C 2.332 178.819 176.519 -0.053 0.000 1.206 111 W CA 2.130 59.448 57.345 -0.045 0.000 1.284 111 W CB -0.211 29.205 29.460 -0.073 0.000 1.145 111 W HN 0.302 nan 8.180 nan 0.000 0.502 112 R N 0.516 121.060 120.500 0.073 0.000 2.091 112 R HA -0.204 4.115 4.340 -0.034 0.000 0.238 112 R C 1.789 177.911 176.300 -0.297 0.000 1.136 112 R CA 2.212 58.197 56.100 -0.192 0.000 0.959 112 R CB -0.662 29.688 30.300 0.083 0.000 0.856 112 R HN 0.136 nan 8.270 nan 0.000 0.437 113 N N -0.515 118.069 118.700 -0.194 0.000 2.424 113 N HA 0.001 4.721 4.740 -0.034 0.000 0.178 113 N C 0.907 176.245 175.510 -0.287 0.000 1.060 113 N CA 0.577 53.508 53.050 -0.199 0.000 0.901 113 N CB 0.421 38.833 38.487 -0.124 0.000 0.979 113 N HN 0.187 nan 8.380 nan 0.000 0.451 114 R N -1.204 119.059 120.500 -0.395 0.000 2.435 114 R HA 0.315 4.635 4.340 -0.034 0.000 0.221 114 R C 1.228 177.262 176.300 -0.444 0.000 0.885 114 R CA 0.121 55.899 56.100 -0.537 0.000 1.018 114 R CB -0.035 29.623 30.300 -1.071 0.000 1.259 114 R HN 0.167 nan 8.270 nan 0.000 0.597 115 c N 0.557 118.858 118.600 -0.499 0.000 2.378 115 c HA 0.263 4.813 4.570 -0.034 0.000 0.389 115 c C 1.209 174.944 174.090 -0.592 0.000 1.394 115 c CA -0.480 55.578 56.329 -0.451 0.000 2.275 115 c CB 0.257 42.471 42.510 -0.493 0.000 2.567 115 c HN 0.229 nan 8.230 nan 0.000 0.556 116 K N 1.196 120.918 120.400 -1.130 0.000 2.511 116 K HA 0.270 4.569 4.320 -0.034 0.000 0.280 116 K C 1.171 177.543 176.600 -0.380 0.000 1.008 116 K CA 1.285 57.000 56.287 -0.954 0.000 1.050 116 K CB -0.169 31.615 32.500 -1.193 0.000 0.889 116 K HN 0.681 nan 8.250 nan 0.000 0.484 117 G N 2.441 111.136 108.800 -0.174 0.000 2.184 117 G HA2 -0.323 3.616 3.960 -0.034 0.000 0.264 117 G HA3 -0.323 3.616 3.960 -0.034 0.000 0.264 117 G C 0.264 175.133 174.900 -0.051 0.000 0.975 117 G CA 0.794 45.846 45.100 -0.080 0.000 0.642 117 G HN 0.865 nan 8.290 nan 0.000 0.536 118 T N -2.134 112.389 114.554 -0.052 0.000 2.849 118 T HA 0.508 4.838 4.350 -0.034 0.000 0.276 118 T C 0.187 174.918 174.700 0.052 0.000 0.971 118 T CA 0.337 62.437 62.100 -0.000 0.000 0.949 118 T CB 1.665 70.544 68.868 0.018 0.000 1.093 118 T HN 0.094 nan 8.240 nan 0.000 0.545 119 D N 0.954 121.389 120.400 0.058 0.000 2.600 119 D HA 0.091 4.710 4.640 -0.034 0.000 0.226 119 D C 1.603 177.979 176.300 0.127 0.000 1.119 119 D CA -0.251 53.788 54.000 0.065 0.000 1.051 119 D CB -0.644 40.169 40.800 0.021 0.000 1.106 119 D HN 0.514 nan 8.370 nan 0.000 0.491 120 V N 0.896 120.930 119.914 0.199 0.000 2.720 120 V HA -0.225 3.874 4.120 -0.034 0.000 0.256 120 V C 2.067 178.357 176.094 0.327 0.000 1.082 120 V CA 1.503 64.023 62.300 0.367 0.000 1.101 120 V CB -0.891 31.122 31.823 0.318 0.000 0.693 120 V HN 0.440 nan 8.190 nan 0.000 0.479 121 Q N 0.805 120.718 119.800 0.188 0.000 2.234 121 Q HA -0.164 4.155 4.340 -0.034 0.000 0.206 121 Q C 2.214 178.272 176.000 0.097 0.000 0.980 121 Q CA 1.757 57.647 55.803 0.144 0.000 0.869 121 Q CB -0.404 28.391 28.738 0.094 0.000 0.912 121 Q HN 0.782 nan 8.270 nan 0.000 0.436 122 A N -0.222 122.609 122.820 0.018 0.000 2.024 122 A HA -0.188 4.111 4.320 -0.034 0.000 0.220 122 A C 1.342 178.809 177.584 -0.195 0.000 1.164 122 A CA 1.160 53.116 52.037 -0.134 0.000 0.643 122 A CB -1.033 17.810 19.000 -0.262 0.000 0.806 122 A HN 0.673 nan 8.150 nan 0.000 0.451 123 W N 0.126 121.481 121.300 0.092 0.000 2.525 123 W HA 0.048 4.686 4.660 -0.037 0.000 0.259 123 W C 1.550 178.123 176.519 0.090 0.000 1.253 123 W CA 0.873 58.283 57.345 0.110 0.000 1.262 123 W CB -0.133 29.413 29.460 0.142 0.000 1.122 123 W HN 0.499 nan 8.180 nan 0.000 0.607 124 I N -1.622 119.089 120.570 0.235 0.000 3.927 124 I HA 0.340 4.490 4.170 -0.034 0.000 0.332 124 I C 0.896 177.063 176.117 0.084 0.000 1.485 124 I CA -0.706 60.688 61.300 0.155 0.000 1.131 124 I CB -0.416 37.673 38.000 0.149 0.000 1.092 124 I HN -0.294 nan 8.210 nan 0.000 0.410 125 R N 2.190 122.719 120.500 0.049 0.000 2.502 125 R HA 0.248 4.567 4.340 -0.034 0.000 0.292 125 R C 1.329 177.640 176.300 0.017 0.000 0.998 125 R CA 1.522 57.630 56.100 0.014 0.000 1.056 125 R CB 0.209 30.492 30.300 -0.029 0.000 0.939 125 R HN 0.620 nan 8.270 nan 0.000 0.411 126 G N 2.869 111.678 108.800 0.016 0.000 2.184 126 G HA2 -0.324 3.615 3.960 -0.034 0.000 0.264 126 G HA3 -0.324 3.615 3.960 -0.034 0.000 0.264 126 G C 0.134 175.045 174.900 0.019 0.000 0.975 126 G CA 0.201 45.309 45.100 0.013 0.000 0.642 126 G HN 0.698 nan 8.290 nan 0.000 0.536 127 c N 1.627 120.244 118.600 0.029 0.000 2.601 127 c HA 0.531 5.081 4.570 -0.034 0.000 0.409 127 c C 1.226 175.330 174.090 0.024 0.000 1.293 127 c CA -0.663 55.684 56.329 0.029 0.000 2.101 127 c CB 0.289 42.824 42.510 0.042 0.000 2.639 127 c HN 0.462 nan 8.230 nan 0.000 0.592 128 R N 2.889 123.400 120.500 0.018 0.000 2.242 128 R HA 0.470 4.789 4.340 -0.034 0.000 0.334 128 R C -0.424 175.885 176.300 0.016 0.000 1.071 128 R CA 0.039 56.148 56.100 0.015 0.000 0.922 128 R CB 0.231 30.538 30.300 0.010 0.000 1.023 128 R HN 0.625 nan 8.270 nan 0.000 0.458 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.319 4.340 -0.034 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 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502