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 1rzf_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV NKPGSSVKVS cQASGATLNS HAFSWVRQAP GQGLEWMAGI DATA SEQUENCE PIFGSSHYAQ KFRGRVTISA DESTRTVYLH LRSDDTAVYY cASNSIAXMD DATA SEQUENCE VWGQGTTVTV SSASTKGPSV FPLAPXXXXT SGGTAALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKRV EPK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.083 176.094 -0.018 0.000 1.182 2 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 2 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 3 Q N 3.980 123.763 119.800 -0.028 0.000 2.389 3 Q HA 0.842 5.181 4.340 -0.001 0.000 0.277 3 Q C -2.195 173.788 176.000 -0.029 0.000 1.082 3 Q CA -0.874 54.918 55.803 -0.017 0.000 0.810 3 Q CB 2.754 31.488 28.738 -0.007 0.000 1.374 3 Q HN 0.778 nan 8.270 nan 0.000 0.422 4 L N 3.055 124.268 121.223 -0.016 0.000 2.349 4 L HA 0.593 4.932 4.340 -0.001 0.000 0.278 4 L C -1.086 175.777 176.870 -0.013 0.000 0.996 4 L CA -0.969 53.854 54.840 -0.027 0.000 0.825 4 L CB 2.079 44.115 42.059 -0.039 0.000 1.243 4 L HN 0.405 nan 8.230 nan 0.000 0.412 5 V N 3.378 123.276 119.914 -0.027 0.000 2.409 5 V HA 0.370 4.490 4.120 -0.001 0.000 0.291 5 V C -0.121 175.960 176.094 -0.022 0.000 1.020 5 V CA -0.629 61.663 62.300 -0.014 0.000 0.848 5 V CB 1.661 33.474 31.823 -0.016 0.000 0.990 5 V HN 0.748 nan 8.190 nan 0.000 0.430 6 Q N 1.925 121.728 119.800 0.005 0.000 2.193 6 Q HA 0.564 4.903 4.340 -0.001 0.000 0.246 6 Q C 0.294 176.303 176.000 0.015 0.000 0.959 6 Q CA -0.629 55.190 55.803 0.025 0.000 0.904 6 Q CB 1.634 30.417 28.738 0.075 0.000 1.238 6 Q HN 0.849 nan 8.270 nan 0.000 0.469 7 S N -0.326 115.385 115.700 0.018 0.000 2.608 7 S HA 0.434 4.903 4.470 -0.001 0.000 0.261 7 S C 0.543 175.140 174.600 -0.004 0.000 1.314 7 S CA -0.579 57.621 58.200 -0.001 0.000 0.992 7 S CB 0.498 63.694 63.200 -0.007 0.000 0.935 7 S HN 0.714 nan 8.310 nan 0.000 0.564 8 G N -0.324 108.466 108.800 -0.016 0.000 2.684 8 G HA2 0.482 4.441 3.960 -0.001 0.000 0.255 8 G HA3 0.482 4.441 3.960 -0.001 0.000 0.255 8 G C 0.220 175.100 174.900 -0.033 0.000 1.219 8 G CA -0.483 44.603 45.100 -0.024 0.000 0.901 8 G HN 1.222 nan 8.290 nan 0.000 0.548 9 A N -0.095 122.703 122.820 -0.038 0.000 2.531 9 A HA 0.432 4.751 4.320 -0.001 0.000 0.236 9 A C 0.370 177.922 177.584 -0.053 0.000 1.062 9 A CA 0.260 52.270 52.037 -0.044 0.000 0.760 9 A CB 0.171 19.140 19.000 -0.052 0.000 0.995 9 A HN 0.536 nan 8.150 nan 0.000 0.501 10 E N 0.868 121.035 120.200 -0.055 0.000 2.212 10 E HA 0.558 4.907 4.350 -0.001 0.000 0.268 10 E C -1.275 175.304 176.600 -0.035 0.000 0.902 10 E CA -0.606 55.759 56.400 -0.058 0.000 0.779 10 E CB 2.039 31.685 29.700 -0.091 0.000 1.172 10 E HN 0.311 nan 8.360 nan 0.000 0.409 11 V N 2.916 122.820 119.914 -0.017 0.000 2.525 11 V HA 0.408 4.527 4.120 -0.001 0.000 0.299 11 V C -0.689 175.442 176.094 0.062 0.000 1.034 11 V CA -0.855 61.463 62.300 0.030 0.000 0.863 11 V CB 1.659 33.486 31.823 0.007 0.000 0.999 11 V HN 0.576 nan 8.190 nan 0.000 0.423 12 N N 2.789 121.543 118.700 0.091 0.000 2.321 12 N HA 0.570 5.310 4.740 -0.001 0.000 0.290 12 N C -1.101 174.466 175.510 0.096 0.000 1.212 12 N CA -1.038 52.056 53.050 0.073 0.000 0.767 12 N CB 1.830 40.333 38.487 0.026 0.000 1.494 12 N HN 0.398 nan 8.380 nan 0.000 0.479 13 K N 0.883 121.322 120.400 0.065 0.000 2.118 13 K HA 0.454 4.773 4.320 -0.001 0.000 0.264 13 K C -2.457 174.166 176.600 0.037 0.000 1.000 13 K CA -1.789 54.528 56.287 0.050 0.000 0.929 13 K CB 0.587 33.106 32.500 0.032 0.000 1.021 13 K HN 0.346 nan 8.250 nan 0.000 0.463 14 P HA -0.025 nan 4.420 nan 0.000 0.265 14 P C 0.660 177.972 177.300 0.020 0.000 1.193 14 P CA 0.934 64.051 63.100 0.029 0.000 0.765 14 P CB 0.410 32.123 31.700 0.022 0.000 0.823 15 G N 1.488 110.301 108.800 0.021 0.000 2.241 15 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 15 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 15 G C 0.547 175.452 174.900 0.009 0.000 0.998 15 G CA 0.364 45.472 45.100 0.014 0.000 0.621 15 G HN 0.767 nan 8.290 nan 0.000 0.519 16 S N -0.073 115.632 115.700 0.009 0.000 2.652 16 S HA 0.792 5.262 4.470 -0.001 0.000 0.267 16 S C 0.393 174.989 174.600 -0.008 0.000 1.201 16 S CA 0.712 58.912 58.200 0.001 0.000 0.996 16 S CB 1.654 64.857 63.200 0.004 0.000 1.054 16 S HN 1.928 nan 8.310 nan 0.000 0.561 17 S N -1.122 114.567 115.700 -0.019 0.000 2.599 17 S HA 0.784 5.254 4.470 -0.001 0.000 0.294 17 S C -0.892 173.675 174.600 -0.056 0.000 1.094 17 S CA -0.743 57.437 58.200 -0.034 0.000 0.931 17 S CB 1.326 64.511 63.200 -0.025 0.000 1.093 17 S HN 1.291 nan 8.310 nan 0.000 0.488 18 V N 0.801 120.658 119.914 -0.094 0.000 3.007 18 V HA 0.797 4.917 4.120 -0.001 0.000 0.311 18 V C -1.506 174.477 176.094 -0.186 0.000 1.120 18 V CA -0.793 61.424 62.300 -0.138 0.000 0.980 18 V CB 2.144 33.854 31.823 -0.189 0.000 1.033 18 V HN 1.130 nan 8.190 nan 0.000 0.429 19 K N 4.103 124.386 120.400 -0.194 0.000 2.507 19 K HA 0.770 5.090 4.320 -0.001 0.000 0.252 19 K C -1.970 174.485 176.600 -0.241 0.000 0.943 19 K CA -0.497 55.630 56.287 -0.266 0.000 0.808 19 K CB 2.046 34.430 32.500 -0.192 0.000 1.142 19 K HN 0.560 nan 8.250 nan 0.000 0.426 20 V N 2.957 122.662 119.914 -0.348 0.000 2.628 20 V HA 0.464 4.584 4.120 -0.001 0.000 0.306 20 V C -0.303 175.698 176.094 -0.154 0.000 1.045 20 V CA -0.724 61.423 62.300 -0.255 0.000 0.905 20 V CB 1.712 33.315 31.823 -0.366 0.000 0.997 20 V HN 0.952 nan 8.190 nan 0.000 0.436 21 S N 2.418 118.104 115.700 -0.022 0.000 2.621 21 S HA 0.717 5.186 4.470 -0.001 0.000 0.302 21 S C -0.693 173.921 174.600 0.023 0.000 1.093 21 S CA -0.731 57.396 58.200 -0.122 0.000 1.017 21 S CB 1.822 64.875 63.200 -0.246 0.000 1.077 21 S HN 0.950 nan 8.310 nan 0.000 0.517 22 c N 2.240 120.772 118.600 -0.114 0.000 2.522 22 c HA 0.582 5.152 4.570 -0.001 0.000 0.344 22 c C -0.752 173.202 174.090 -0.227 0.000 1.104 22 c CA -0.175 56.080 56.329 -0.124 0.000 1.317 22 c CB 0.259 42.644 42.510 -0.207 0.000 1.896 22 c HN 1.056 nan 8.230 nan 0.000 0.443 23 Q N 4.125 123.828 119.800 -0.162 0.000 2.314 23 Q HA 0.699 5.039 4.340 -0.001 0.000 0.259 23 Q C -0.058 175.879 176.000 -0.105 0.000 0.951 23 Q CA -0.164 55.548 55.803 -0.151 0.000 0.909 23 Q CB 1.599 30.272 28.738 -0.108 0.000 1.236 23 Q HN 0.956 nan 8.270 nan 0.000 0.444 24 A N 2.353 125.111 122.820 -0.104 0.000 2.322 24 A HA 0.323 4.643 4.320 -0.001 0.000 0.269 24 A C 0.781 178.335 177.584 -0.049 0.000 1.094 24 A CA 0.026 52.032 52.037 -0.052 0.000 0.807 24 A CB 0.730 19.730 19.000 -0.001 0.000 1.047 24 A HN 0.976 nan 8.150 nan 0.000 0.487 25 S N 1.566 117.238 115.700 -0.047 0.000 2.501 25 S HA 0.195 4.664 4.470 -0.001 0.000 0.220 25 S C 1.084 175.669 174.600 -0.025 0.000 0.997 25 S CA 0.362 58.541 58.200 -0.034 0.000 0.919 25 S CB -0.525 62.657 63.200 -0.030 0.000 0.778 25 S HN 1.232 nan 8.310 nan 0.000 0.523 26 G N 0.369 109.150 108.800 -0.031 0.000 2.653 26 G HA2 0.519 4.478 3.960 -0.001 0.000 0.265 26 G HA3 0.519 4.478 3.960 -0.001 0.000 0.265 26 G C 0.911 175.817 174.900 0.009 0.000 1.237 26 G CA -0.240 44.858 45.100 -0.003 0.000 0.946 26 G HN 0.468 nan 8.290 nan 0.000 0.522 27 A N -1.277 121.557 122.820 0.024 0.000 2.072 27 A HA 0.416 4.735 4.320 -0.001 0.000 0.216 27 A C 1.326 178.927 177.584 0.028 0.000 1.156 27 A CA 1.739 53.788 52.037 0.021 0.000 0.701 27 A CB -0.112 18.901 19.000 0.022 0.000 0.816 27 A HN 0.878 nan 8.150 nan 0.000 0.458 28 T N -2.373 112.209 114.554 0.048 0.000 2.864 28 T HA 0.543 4.893 4.350 -0.001 0.000 0.299 28 T C 0.072 174.835 174.700 0.104 0.000 1.166 28 T CA -0.539 61.596 62.100 0.058 0.000 1.007 28 T CB 0.892 69.793 68.868 0.054 0.000 1.219 28 T HN 0.023 nan 8.240 nan 0.000 0.506 29 L N 1.999 123.287 121.223 0.109 0.000 2.590 29 L HA 0.263 4.603 4.340 -0.001 0.000 0.227 29 L C 1.930 178.944 176.870 0.241 0.000 1.099 29 L CA -0.022 54.947 54.840 0.215 0.000 0.872 29 L CB -0.103 41.999 42.059 0.073 0.000 1.088 29 L HN 0.561 nan 8.230 nan 0.000 0.479 30 N N 0.259 119.026 118.700 0.113 0.000 2.520 30 N HA -0.114 4.626 4.740 -0.001 0.000 0.185 30 N C 1.782 177.285 175.510 -0.012 0.000 1.068 30 N CA 1.352 54.419 53.050 0.028 0.000 0.911 30 N CB 0.012 38.497 38.487 -0.003 0.000 0.961 30 N HN 0.351 nan 8.380 nan 0.000 0.446 31 S N -1.048 114.693 115.700 0.068 0.000 2.593 31 S HA 0.092 4.561 4.470 -0.001 0.000 0.217 31 S C 0.224 174.668 174.600 -0.260 0.000 0.966 31 S CA -0.012 58.163 58.200 -0.042 0.000 0.914 31 S CB 0.080 63.308 63.200 0.047 0.000 0.776 31 S HN 0.265 nan 8.310 nan 0.000 0.523 32 H N 0.164 119.151 119.070 -0.138 0.000 2.946 32 H HA 0.796 5.352 4.556 -0.001 0.000 0.365 32 H C -0.645 174.471 175.328 -0.353 0.000 1.197 32 H CA -0.332 55.513 56.048 -0.339 0.000 1.131 32 H CB 1.604 30.971 29.762 -0.658 0.000 1.849 32 H HN 0.264 nan 8.280 nan 0.000 0.555 33 A N 1.399 124.025 122.820 -0.322 0.000 2.330 33 A HA 0.681 5.001 4.320 -0.001 0.000 0.327 33 A C -1.477 175.881 177.584 -0.377 0.000 1.155 33 A CA -0.466 51.474 52.037 -0.163 0.000 0.803 33 A CB 0.250 19.206 19.000 -0.072 0.000 1.208 33 A HN 0.421 nan 8.150 nan 0.000 0.477 34 F N 0.923 120.858 119.950 -0.025 0.000 2.508 34 F HA 0.658 5.185 4.527 -0.000 0.000 0.325 34 F C 0.658 176.381 175.800 -0.129 0.000 1.090 34 F CA -0.185 57.736 58.000 -0.131 0.000 0.945 34 F CB 2.614 41.507 39.000 -0.178 0.000 1.156 34 F HN 0.460 nan 8.300 nan 0.000 0.463 35 S N 0.790 116.425 115.700 -0.108 0.000 2.568 35 S HA 0.550 5.020 4.470 -0.001 0.000 0.293 35 S C -1.825 172.492 174.600 -0.472 0.000 1.089 35 S CA -0.798 57.296 58.200 -0.176 0.000 0.945 35 S CB 1.355 64.606 63.200 0.085 0.000 1.077 35 S HN 0.541 nan 8.310 nan 0.000 0.485 36 W N 1.327 122.382 121.300 -0.408 0.000 2.532 36 W HA 0.677 5.336 4.660 -0.000 0.000 0.321 36 W C -1.032 175.284 176.519 -0.339 0.000 1.037 36 W CA -0.474 56.702 57.345 -0.281 0.000 1.220 36 W CB 1.429 30.751 29.460 -0.230 0.000 1.361 36 W HN 0.318 nan 8.180 nan 0.000 0.468 37 V N 4.515 124.489 119.914 0.099 0.000 2.709 37 V HA 0.602 4.722 4.120 -0.001 0.000 0.308 37 V C -0.201 176.026 176.094 0.223 0.000 1.062 37 V CA -1.266 61.122 62.300 0.146 0.000 0.901 37 V CB 1.869 33.831 31.823 0.231 0.000 1.003 37 V HN 0.589 nan 8.190 nan 0.000 0.425 38 R N 3.197 123.732 120.500 0.058 0.000 2.892 38 R HA 0.868 5.208 4.340 -0.001 0.000 0.265 38 R C -1.059 175.253 176.300 0.019 0.000 1.025 38 R CA -0.898 55.103 56.100 -0.165 0.000 0.982 38 R CB 2.308 32.140 30.300 -0.779 0.000 1.185 38 R HN 0.653 nan 8.270 nan 0.000 0.484 39 Q N 1.533 121.332 119.800 -0.001 0.000 2.296 39 Q HA 0.462 4.802 4.340 -0.001 0.000 0.254 39 Q C -1.696 174.331 176.000 0.045 0.000 0.936 39 Q CA -0.559 55.295 55.803 0.086 0.000 0.834 39 Q CB 2.269 31.126 28.738 0.199 0.000 1.340 39 Q HN 0.877 nan 8.270 nan 0.000 0.428 40 A N 4.538 127.387 122.820 0.048 0.000 2.304 40 A HA 0.628 4.947 4.320 -0.001 0.000 0.271 40 A C -2.347 175.280 177.584 0.072 0.000 1.091 40 A CA -1.323 50.750 52.037 0.060 0.000 0.812 40 A CB -0.050 18.992 19.000 0.070 0.000 1.056 40 A HN 0.609 nan 8.150 nan 0.000 0.489 41 P HA 0.130 nan 4.420 nan 0.000 0.258 41 P C 0.982 178.323 177.300 0.068 0.000 1.172 41 P CA 2.245 65.392 63.100 0.078 0.000 0.762 41 P CB 0.225 31.977 31.700 0.087 0.000 0.764 42 G N 2.024 110.861 108.800 0.063 0.000 2.180 42 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.263 42 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.263 42 G C 0.215 175.145 174.900 0.051 0.000 0.989 42 G CA 0.090 45.221 45.100 0.053 0.000 0.692 42 G HN 0.556 nan 8.290 nan 0.000 0.526 43 Q N -0.857 118.977 119.800 0.058 0.000 2.427 43 Q HA 0.620 4.959 4.340 -0.001 0.000 0.232 43 Q C 0.961 176.998 176.000 0.062 0.000 1.018 43 Q CA -0.487 55.352 55.803 0.059 0.000 0.965 43 Q CB 1.218 29.995 28.738 0.066 0.000 1.232 43 Q HN 0.349 nan 8.270 nan 0.000 0.510 44 G N -0.135 108.706 108.800 0.068 0.000 2.547 44 G HA2 0.452 4.412 3.960 -0.001 0.000 0.291 44 G HA3 0.452 4.412 3.960 -0.001 0.000 0.291 44 G C -0.590 174.370 174.900 0.099 0.000 1.211 44 G CA -0.692 44.451 45.100 0.073 0.000 0.950 44 G HN 0.376 nan 8.290 nan 0.000 0.504 45 L N -0.075 121.213 121.223 0.110 0.000 2.380 45 L HA 0.350 4.690 4.340 -0.001 0.000 0.273 45 L C 0.402 177.388 176.870 0.194 0.000 1.138 45 L CA 0.019 54.956 54.840 0.161 0.000 0.832 45 L CB 1.032 43.199 42.059 0.180 0.000 1.124 45 L HN 0.573 nan 8.230 nan 0.000 0.454 46 E N 2.545 122.878 120.200 0.222 0.000 2.244 46 E HA 0.145 4.495 4.350 -0.001 0.000 0.260 46 E C -1.557 175.237 176.600 0.324 0.000 0.884 46 E CA -0.739 55.824 56.400 0.272 0.000 0.777 46 E CB 1.105 30.963 29.700 0.265 0.000 1.197 46 E HN 0.473 nan 8.360 nan 0.000 0.416 47 W N 6.579 127.989 121.300 0.184 0.000 2.304 47 W HA 0.174 4.833 4.660 -0.001 0.000 0.313 47 W C 0.301 176.956 176.519 0.227 0.000 1.323 47 W CA 0.043 57.489 57.345 0.168 0.000 1.223 47 W CB 0.738 30.275 29.460 0.129 0.000 1.237 47 W HN 0.720 nan 8.180 nan 0.000 0.535 48 M N 4.392 123.850 119.600 -0.237 0.000 2.718 48 M HA 0.367 4.846 4.480 -0.001 0.000 0.259 48 M C 0.530 176.594 176.300 -0.394 0.000 1.240 48 M CA 0.679 55.851 55.300 -0.213 0.000 1.210 48 M CB 0.128 32.452 32.600 -0.461 0.000 1.281 48 M HN 0.422 nan 8.290 nan 0.000 0.515 49 A N -0.495 121.690 122.820 -1.058 0.000 2.566 49 A HA 0.759 5.079 4.320 -0.001 0.000 0.290 49 A C -1.109 175.899 177.584 -0.960 0.000 1.071 49 A CA -0.256 51.212 52.037 -0.948 0.000 0.658 49 A CB 0.769 19.517 19.000 -0.419 0.000 1.285 49 A HN 0.319 nan 8.150 nan 0.000 0.427 50 G N -0.837 107.761 108.800 -0.337 0.000 2.692 50 G HA2 0.700 4.660 3.960 -0.001 0.000 0.291 50 G HA3 0.700 4.660 3.960 -0.001 0.000 0.291 50 G C -1.103 173.882 174.900 0.141 0.000 1.423 50 G CA 0.157 45.311 45.100 0.090 0.000 0.843 50 G HN 1.380 nan 8.290 nan 0.000 0.486 51 I N -0.040 120.657 120.570 0.212 0.000 3.600 51 I HA 0.697 4.866 4.170 -0.001 0.000 0.302 51 I C -2.448 173.821 176.117 0.253 0.000 1.175 51 I CA -2.191 59.229 61.300 0.201 0.000 1.059 51 I CB 2.733 40.826 38.000 0.154 0.000 1.359 51 I HN 0.416 nan 8.210 nan 0.000 0.468 52 P HA 0.296 nan 4.420 nan 0.000 0.514 52 P C 0.858 178.163 177.300 0.008 0.000 0.941 52 P CA -0.012 63.129 63.100 0.067 0.000 2.355 52 P CB 0.959 32.712 31.700 0.088 0.000 1.152 53 I N -0.633 119.862 120.570 -0.124 0.000 2.399 53 I HA -0.140 4.029 4.170 -0.001 0.000 0.254 53 I C 1.106 177.200 176.117 -0.039 0.000 1.146 53 I CA 1.975 63.153 61.300 -0.205 0.000 1.412 53 I CB -0.399 37.303 38.000 -0.496 0.000 1.076 53 I HN -0.130 nan 8.210 nan 0.000 0.432 54 F N -0.432 119.563 119.950 0.075 0.000 2.678 54 F HA 0.330 4.857 4.527 -0.001 0.000 0.305 54 F C 1.784 177.622 175.800 0.063 0.000 1.090 54 F CA 0.011 58.051 58.000 0.067 0.000 1.272 54 F CB -0.004 39.042 39.000 0.076 0.000 1.060 54 F HN 0.099 nan 8.300 nan 0.000 0.576 55 G N 1.918 110.844 108.800 0.209 0.000 2.258 55 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.274 55 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.274 55 G C 0.100 175.082 174.900 0.137 0.000 1.021 55 G CA 0.504 45.690 45.100 0.144 0.000 0.798 55 G HN 0.446 nan 8.290 nan 0.000 0.507 56 S N -0.778 115.029 115.700 0.178 0.000 2.565 56 S HA 0.859 5.329 4.470 -0.001 0.000 0.290 56 S C -0.038 174.590 174.600 0.046 0.000 1.150 56 S CA 0.398 58.662 58.200 0.107 0.000 1.058 56 S CB 2.439 65.760 63.200 0.202 0.000 1.032 56 S HN 1.750 nan 8.310 nan 0.000 0.510 57 S N 0.940 116.559 115.700 -0.135 0.000 2.546 57 S HA 0.711 5.181 4.470 -0.001 0.000 0.274 57 S C -1.497 172.847 174.600 -0.427 0.000 1.121 57 S CA -0.905 57.204 58.200 -0.152 0.000 0.887 57 S CB 0.815 63.995 63.200 -0.034 0.000 1.094 57 S HN 0.886 nan 8.310 nan 0.000 0.474 58 H N -0.114 118.897 119.070 -0.098 0.000 2.821 58 H HA 0.700 5.256 4.556 -0.001 0.000 0.373 58 H C -1.676 173.551 175.328 -0.168 0.000 1.165 58 H CA -0.477 55.610 56.048 0.065 0.000 1.154 58 H CB 1.391 31.320 29.762 0.278 0.000 1.765 58 H HN 0.682 nan 8.280 nan 0.000 0.549 59 Y N -0.223 120.339 120.300 0.438 0.000 2.492 59 Y HA 0.572 5.122 4.550 -0.000 0.000 0.346 59 Y C -0.120 176.048 175.900 0.447 0.000 0.997 59 Y CA -1.293 57.026 58.100 0.366 0.000 1.025 59 Y CB 1.721 40.320 38.460 0.232 0.000 1.263 59 Y HN 0.806 nan 8.280 nan 0.000 0.454 60 A N 2.075 125.290 122.820 0.658 0.000 2.440 60 A HA 0.119 4.438 4.320 -0.001 0.000 0.251 60 A C 1.357 179.167 177.584 0.377 0.000 1.089 60 A CA -0.244 52.129 52.037 0.560 0.000 0.779 60 A CB 0.637 20.034 19.000 0.661 0.000 1.022 60 A HN 1.037 nan 8.150 nan 0.000 0.492 61 Q N 1.737 121.677 119.800 0.233 0.000 2.133 61 Q HA -0.263 4.077 4.340 -0.001 0.000 0.208 61 Q C 1.833 177.846 176.000 0.021 0.000 0.991 61 Q CA 2.367 58.245 55.803 0.125 0.000 0.867 61 Q CB -0.146 28.641 28.738 0.082 0.000 0.911 61 Q HN 0.839 nan 8.270 nan 0.000 0.417 62 K N -0.746 119.590 120.400 -0.106 0.000 2.218 62 K HA -0.167 4.152 4.320 -0.001 0.000 0.205 62 K C 0.686 176.940 176.600 -0.576 0.000 1.046 62 K CA 1.434 57.468 56.287 -0.422 0.000 0.933 62 K CB -0.004 32.074 32.500 -0.703 0.000 0.728 62 K HN 0.268 nan 8.250 nan 0.000 0.454 63 F N 0.324 120.350 119.950 0.126 0.000 2.682 63 F HA 0.274 4.800 4.527 -0.001 0.000 0.308 63 F C 0.187 176.020 175.800 0.054 0.000 1.093 63 F CA -0.788 57.274 58.000 0.103 0.000 1.244 63 F CB 0.392 39.476 39.000 0.140 0.000 1.052 63 F HN -0.319 nan 8.300 nan 0.000 0.573 64 R N 0.725 121.318 120.500 0.156 0.000 2.585 64 R HA 0.286 4.626 4.340 -0.001 0.000 0.275 64 R C 1.355 177.645 176.300 -0.017 0.000 1.018 64 R CA 1.064 57.181 56.100 0.029 0.000 1.072 64 R CB -0.009 30.316 30.300 0.040 0.000 0.953 64 R HN 0.467 nan 8.270 nan 0.000 0.419 65 G N 2.002 110.744 108.800 -0.097 0.000 2.253 65 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.251 65 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.251 65 G C 1.004 175.879 174.900 -0.041 0.000 0.998 65 G CA 0.287 45.346 45.100 -0.069 0.000 0.621 65 G HN 0.617 nan 8.290 nan 0.000 0.524 66 R N -0.702 119.800 120.500 0.003 0.000 2.316 66 R HA 0.398 4.737 4.340 -0.001 0.000 0.201 66 R C 0.334 176.652 176.300 0.030 0.000 0.888 66 R CA 0.724 56.848 56.100 0.039 0.000 1.041 66 R CB 0.990 31.360 30.300 0.116 0.000 1.115 66 R HN 0.324 nan 8.270 nan 0.000 0.559 67 V N 1.091 121.019 119.914 0.024 0.000 2.715 67 V HA 0.410 4.529 4.120 -0.001 0.000 0.310 67 V C -0.254 175.836 176.094 -0.007 0.000 1.054 67 V CA -0.499 61.823 62.300 0.037 0.000 0.928 67 V CB 2.139 34.036 31.823 0.124 0.000 1.007 67 V HN 0.028 nan 8.190 nan 0.000 0.437 68 T N 4.743 119.368 114.554 0.119 0.000 2.916 68 T HA 0.581 4.931 4.350 -0.001 0.000 0.298 68 T C -0.844 174.069 174.700 0.355 0.000 1.031 68 T CA -0.217 61.999 62.100 0.194 0.000 0.993 68 T CB 1.756 70.595 68.868 -0.048 0.000 1.045 68 T HN 0.594 nan 8.240 nan 0.000 0.454 69 I N 3.251 124.065 120.570 0.407 0.000 2.433 69 I HA 0.690 4.860 4.170 -0.001 0.000 0.292 69 I C -0.273 176.001 176.117 0.261 0.000 1.001 69 I CA -0.229 61.229 61.300 0.264 0.000 1.119 69 I CB 1.093 39.173 38.000 0.132 0.000 1.289 69 I HN 0.807 nan 8.210 nan 0.000 0.438 70 S N 5.868 121.747 115.700 0.298 0.000 2.632 70 S HA 0.957 5.427 4.470 -0.001 0.000 0.289 70 S C -0.874 173.869 174.600 0.239 0.000 1.115 70 S CA -0.717 57.631 58.200 0.247 0.000 0.889 70 S CB 2.020 65.373 63.200 0.255 0.000 1.116 70 S HN 0.889 nan 8.310 nan 0.000 0.486 71 A N 0.610 123.528 122.820 0.164 0.000 2.422 71 A HA 0.712 5.032 4.320 -0.001 0.000 0.302 71 A C -1.586 176.062 177.584 0.107 0.000 1.041 71 A CA -0.532 51.561 52.037 0.093 0.000 0.708 71 A CB 1.601 20.601 19.000 0.000 0.000 1.257 71 A HN 0.798 nan 8.150 nan 0.000 0.414 72 D N 1.832 122.297 120.400 0.107 0.000 2.446 72 D HA 0.240 4.880 4.640 -0.001 0.000 0.251 72 D C 0.733 177.054 176.300 0.035 0.000 1.137 72 D CA -0.185 53.876 54.000 0.101 0.000 0.890 72 D CB 1.566 42.486 40.800 0.201 0.000 1.071 72 D HN 0.625 nan 8.370 nan 0.000 0.528 73 E N 1.736 121.949 120.200 0.023 0.000 2.160 73 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 73 E C 1.645 178.252 176.600 0.013 0.000 0.991 73 E CA 1.810 58.217 56.400 0.011 0.000 0.810 73 E CB 0.087 29.799 29.700 0.021 0.000 0.742 73 E HN 0.373 nan 8.360 nan 0.000 0.466 74 S N -1.195 114.518 115.700 0.022 0.000 2.399 74 S HA -0.166 4.303 4.470 -0.001 0.000 0.231 74 S C 1.921 176.530 174.600 0.015 0.000 1.022 74 S CA 1.585 59.796 58.200 0.019 0.000 0.983 74 S CB -0.776 62.438 63.200 0.022 0.000 0.803 74 S HN 0.409 nan 8.310 nan 0.000 0.480 75 T N -2.929 111.635 114.554 0.017 0.000 3.084 75 T HA 0.439 4.789 4.350 -0.001 0.000 0.270 75 T C 0.239 174.923 174.700 -0.026 0.000 1.008 75 T CA -0.482 61.621 62.100 0.006 0.000 0.900 75 T CB -0.140 68.745 68.868 0.029 0.000 1.084 75 T HN 0.246 nan 8.240 nan 0.000 0.538 76 R N 1.095 121.574 120.500 -0.036 0.000 3.333 76 R HA -0.111 4.229 4.340 -0.001 0.000 0.256 76 R C -0.614 175.594 176.300 -0.154 0.000 1.010 76 R CA 0.978 57.031 56.100 -0.078 0.000 0.680 76 R CB -2.974 27.297 30.300 -0.049 0.000 1.102 76 R HN 0.553 nan 8.270 nan 0.000 0.440 77 T N -1.075 113.374 114.554 -0.174 0.000 2.841 77 T HA 0.680 5.029 4.350 -0.001 0.000 0.283 77 T C -0.169 174.296 174.700 -0.392 0.000 1.000 77 T CA -0.715 61.194 62.100 -0.319 0.000 0.977 77 T CB 2.445 71.101 68.868 -0.353 0.000 0.979 77 T HN -0.029 nan 8.240 nan 0.000 0.446 78 V N 3.135 122.751 119.914 -0.496 0.000 2.581 78 V HA 0.577 4.696 4.120 -0.001 0.000 0.303 78 V C -1.302 174.659 176.094 -0.222 0.000 1.041 78 V CA -0.815 61.303 62.300 -0.303 0.000 0.907 78 V CB 1.304 32.877 31.823 -0.416 0.000 0.994 78 V HN 0.818 nan 8.190 nan 0.000 0.442 79 Y N 3.689 124.045 120.300 0.094 0.000 2.524 79 Y HA 0.739 5.289 4.550 -0.000 0.000 0.344 79 Y C -0.397 175.305 175.900 -0.330 0.000 1.012 79 Y CA -0.974 57.068 58.100 -0.097 0.000 1.068 79 Y CB 1.983 40.292 38.460 -0.251 0.000 1.249 79 Y HN 0.498 nan 8.280 nan 0.000 0.468 80 L N 3.852 124.671 121.223 -0.673 0.000 2.349 80 L HA 0.524 4.863 4.340 -0.001 0.000 0.278 80 L C -1.223 175.212 176.870 -0.726 0.000 0.996 80 L CA -0.376 53.888 54.840 -0.960 0.000 0.825 80 L CB 0.640 41.556 42.059 -1.905 0.000 1.243 80 L HN 0.624 nan 8.230 nan 0.000 0.412 81 H N 6.185 125.082 119.070 -0.289 0.000 2.529 81 H HA 0.733 5.289 4.556 -0.001 0.000 0.348 81 H C -1.127 174.085 175.328 -0.194 0.000 1.152 81 H CA -0.804 55.121 56.048 -0.205 0.000 1.202 81 H CB 2.258 31.943 29.762 -0.129 0.000 1.562 81 H HN 0.530 nan 8.280 nan 0.000 0.515 82 L N 2.347 123.589 121.223 0.031 0.000 2.611 82 L HA 0.375 4.715 4.340 -0.001 0.000 0.260 82 L C -0.685 176.218 176.870 0.056 0.000 0.924 82 L CA -0.544 54.323 54.840 0.045 0.000 0.901 82 L CB 2.704 44.779 42.059 0.026 0.000 1.369 82 L HN 0.456 nan 8.230 nan 0.000 0.415 83 R N -0.026 120.522 120.500 0.079 0.000 2.832 83 R HA 0.419 4.758 4.340 -0.001 0.000 0.271 83 R C 1.024 177.376 176.300 0.087 0.000 0.996 83 R CA -0.292 55.853 56.100 0.076 0.000 0.977 83 R CB 1.914 32.264 30.300 0.084 0.000 1.168 83 R HN 0.734 nan 8.270 nan 0.000 0.482 84 S N 0.109 115.853 115.700 0.074 0.000 2.400 84 S HA -0.207 4.263 4.470 -0.001 0.000 0.232 84 S C 1.129 175.789 174.600 0.100 0.000 1.025 84 S CA 1.754 60.003 58.200 0.081 0.000 0.993 84 S CB -0.414 62.821 63.200 0.058 0.000 0.808 84 S HN 0.812 nan 8.310 nan 0.000 0.478 85 D N 0.762 121.221 120.400 0.098 0.000 2.352 85 D HA 0.042 4.682 4.640 -0.001 0.000 0.232 85 D C 0.589 176.980 176.300 0.151 0.000 1.055 85 D CA 0.190 54.257 54.000 0.111 0.000 0.891 85 D CB -0.444 40.412 40.800 0.095 0.000 0.897 85 D HN 0.285 nan 8.370 nan 0.000 0.529 86 D N -0.113 120.390 120.400 0.171 0.000 2.339 86 D HA -0.003 4.637 4.640 -0.001 0.000 0.217 86 D C -0.024 176.436 176.300 0.267 0.000 1.050 86 D CA 0.287 54.431 54.000 0.239 0.000 0.856 86 D CB 0.110 41.041 40.800 0.219 0.000 0.922 86 D HN 0.100 nan 8.370 nan 0.000 0.518 87 T N 1.498 116.170 114.554 0.197 0.000 2.829 87 T HA 0.438 4.788 4.350 -0.001 0.000 0.293 87 T C 0.239 175.046 174.700 0.178 0.000 0.970 87 T CA 0.096 62.314 62.100 0.196 0.000 1.168 87 T CB 0.802 69.769 68.868 0.164 0.000 0.911 87 T HN 0.153 nan 8.240 nan 0.000 0.535 88 A N 3.249 126.195 122.820 0.211 0.000 2.456 88 A HA 0.595 4.915 4.320 -0.001 0.000 0.294 88 A C -1.324 176.311 177.584 0.085 0.000 1.057 88 A CA -0.801 51.282 52.037 0.076 0.000 0.623 88 A CB 0.685 19.622 19.000 -0.106 0.000 1.338 88 A HN 0.538 nan 8.150 nan 0.000 0.464 89 V N 0.902 120.786 119.914 -0.050 0.000 2.407 89 V HA 0.460 4.580 4.120 -0.001 0.000 0.278 89 V C -1.120 174.811 176.094 -0.271 0.000 1.037 89 V CA -0.020 62.212 62.300 -0.114 0.000 0.900 89 V CB 0.630 32.336 31.823 -0.194 0.000 0.983 89 V HN 0.643 nan 8.190 nan 0.000 0.459 90 Y N 4.348 124.533 120.300 -0.190 0.000 2.331 90 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 90 Y C -0.344 175.537 175.900 -0.032 0.000 0.992 90 Y CA -0.417 57.675 58.100 -0.012 0.000 1.121 90 Y CB 1.360 39.850 38.460 0.050 0.000 1.184 90 Y HN 0.538 nan 8.280 nan 0.000 0.469 91 Y N 1.506 122.010 120.300 0.341 0.000 2.468 91 Y HA 0.535 5.085 4.550 -0.001 0.000 0.342 91 Y C -0.216 175.601 175.900 -0.138 0.000 1.021 91 Y CA -1.124 57.094 58.100 0.198 0.000 1.079 91 Y CB 1.614 40.277 38.460 0.338 0.000 1.226 91 Y HN 0.582 nan 8.280 nan 0.000 0.460 92 c N 2.611 121.052 118.600 -0.264 0.000 2.382 92 c HA 0.965 5.534 4.570 -0.001 0.000 0.327 92 c C -0.403 173.367 174.090 -0.534 0.000 1.250 92 c CA -0.216 55.593 56.329 -0.866 0.000 1.707 92 c CB -0.852 40.986 42.510 -1.121 0.000 2.272 92 c HN 0.904 nan 8.230 nan 0.000 0.506 93 A N 4.134 126.573 122.820 -0.635 0.000 2.539 93 A HA 0.926 5.245 4.320 -0.001 0.000 0.296 93 A C -0.451 176.841 177.584 -0.487 0.000 1.073 93 A CA -0.120 51.498 52.037 -0.698 0.000 0.700 93 A CB 1.677 19.858 19.000 -1.365 0.000 1.296 93 A HN 1.651 nan 8.150 nan 0.000 0.405 94 S N 0.559 115.995 115.700 -0.442 0.000 2.634 94 S HA 0.837 5.306 4.470 -0.001 0.000 0.296 94 S C -0.851 173.579 174.600 -0.284 0.000 1.104 94 S CA -0.747 57.157 58.200 -0.493 0.000 0.920 94 S CB 1.822 64.617 63.200 -0.675 0.000 1.111 94 S HN 1.026 nan 8.310 nan 0.000 0.493 95 N N 0.278 118.835 118.700 -0.238 0.000 2.336 95 N HA 0.427 5.167 4.740 -0.001 0.000 0.290 95 N C -1.089 174.295 175.510 -0.210 0.000 1.058 95 N CA -0.338 52.626 53.050 -0.144 0.000 0.865 95 N CB 2.256 40.659 38.487 -0.139 0.000 1.581 95 N HN 0.853 nan 8.380 nan 0.000 0.480 96 S N 2.986 118.519 115.700 -0.278 0.000 2.549 96 S HA 0.574 5.044 4.470 -0.001 0.000 0.279 96 S C 0.562 174.953 174.600 -0.348 0.000 1.321 96 S CA -0.550 57.287 58.200 -0.606 0.000 1.054 96 S CB -0.208 62.711 63.200 -0.468 0.000 0.899 96 S HN 0.557 nan 8.310 nan 0.000 0.497 97 I N -1.268 119.092 120.570 -0.351 0.000 3.145 97 I HA 1.018 5.188 4.170 -0.001 0.000 0.313 97 I C -0.312 175.707 176.117 -0.162 0.000 1.122 97 I CA -1.563 59.620 61.300 -0.195 0.000 0.987 97 I CB 1.691 39.595 38.000 -0.160 0.000 1.236 97 I HN 0.991 nan 8.210 nan 0.000 0.453 101 D N 0.041 120.461 120.400 0.033 0.000 2.338 101 D HA 0.108 4.748 4.640 -0.001 0.000 0.208 101 D C 0.134 176.543 176.300 0.182 0.000 0.997 101 D CA 0.544 54.623 54.000 0.132 0.000 0.880 101 D CB 0.714 41.547 40.800 0.055 0.000 0.980 101 D HN 0.322 nan 8.370 nan 0.000 0.509 102 V N 1.250 121.201 119.914 0.062 0.000 2.409 102 V HA 0.339 4.459 4.120 -0.001 0.000 0.291 102 V C -1.161 174.945 176.094 0.020 0.000 1.020 102 V CA -0.849 61.499 62.300 0.080 0.000 0.848 102 V CB 1.306 33.118 31.823 -0.018 0.000 0.990 102 V HN 0.037 nan 8.190 nan 0.000 0.430 103 W N 2.383 123.646 121.300 -0.062 0.000 2.666 103 W HA 0.739 5.398 4.660 -0.001 0.000 0.334 103 W C 0.739 177.251 176.519 -0.012 0.000 1.051 103 W CA -0.493 56.819 57.345 -0.054 0.000 1.224 103 W CB 1.571 30.976 29.460 -0.093 0.000 1.405 103 W HN 0.754 nan 8.180 nan 0.000 0.513 104 G N 1.449 110.374 108.800 0.209 0.000 2.651 104 G HA2 0.165 4.125 3.960 -0.001 0.000 0.260 104 G HA3 0.165 4.125 3.960 -0.001 0.000 0.260 104 G C 0.712 175.780 174.900 0.280 0.000 1.216 104 G CA -0.375 44.820 45.100 0.158 0.000 0.913 104 G HN 0.546 nan 8.290 nan 0.000 0.535 105 Q N -0.222 119.690 119.800 0.187 0.000 2.435 105 Q HA 0.223 4.563 4.340 -0.001 0.000 0.207 105 Q C 0.833 176.956 176.000 0.205 0.000 0.956 105 Q CA 1.021 56.940 55.803 0.193 0.000 0.917 105 Q CB -0.315 28.483 28.738 0.099 0.000 0.997 105 Q HN 1.811 nan 8.270 nan 0.000 0.497 106 G N 0.096 108.978 108.800 0.136 0.000 2.675 106 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.686 106 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.686 106 G C -0.943 173.899 174.900 -0.097 0.000 1.215 106 G CA -0.271 44.703 45.100 -0.210 0.000 0.777 106 G HN 0.209 nan 8.290 nan 0.000 0.638 107 T N 1.435 115.935 114.554 -0.089 0.000 2.881 107 T HA 0.692 5.042 4.350 -0.001 0.000 0.291 107 T C 0.532 175.247 174.700 0.024 0.000 0.990 107 T CA 0.214 62.315 62.100 0.000 0.000 0.976 107 T CB 1.456 70.358 68.868 0.056 0.000 0.970 107 T HN 1.494 nan 8.240 nan 0.000 0.438 108 T N 0.556 115.115 114.554 0.008 0.000 2.869 108 T HA 0.628 4.978 4.350 -0.001 0.000 0.295 108 T C -0.194 174.537 174.700 0.051 0.000 0.987 108 T CA -0.588 61.539 62.100 0.046 0.000 1.109 108 T CB 0.605 69.480 68.868 0.012 0.000 0.932 108 T HN 0.289 nan 8.240 nan 0.000 0.518 109 V N 3.934 123.920 119.914 0.121 0.000 2.407 109 V HA 0.434 4.554 4.120 -0.001 0.000 0.291 109 V C 0.167 176.326 176.094 0.110 0.000 1.018 109 V CA -0.750 61.578 62.300 0.047 0.000 0.842 109 V CB 1.833 33.595 31.823 -0.101 0.000 0.996 109 V HN 1.134 nan 8.190 nan 0.000 0.426 110 T N 4.686 119.289 114.554 0.082 0.000 2.771 110 T HA 0.566 4.916 4.350 -0.001 0.000 0.281 110 T C -0.326 174.470 174.700 0.159 0.000 0.982 110 T CA -0.352 61.832 62.100 0.139 0.000 0.978 110 T CB 1.504 70.450 68.868 0.129 0.000 0.930 110 T HN 0.332 nan 8.240 nan 0.000 0.447 111 V N 3.275 123.292 119.914 0.171 0.000 2.378 111 V HA 0.765 4.885 4.120 -0.001 0.000 0.288 111 V C -0.026 176.164 176.094 0.160 0.000 1.016 111 V CA -0.490 61.898 62.300 0.146 0.000 0.840 111 V CB 1.310 33.198 31.823 0.109 0.000 0.994 111 V HN 0.920 nan 8.190 nan 0.000 0.431 112 S N 2.639 118.438 115.700 0.166 0.000 2.570 112 S HA 0.415 4.885 4.470 -0.001 0.000 0.270 112 S C 0.823 175.414 174.600 -0.015 0.000 1.149 112 S CA 0.175 58.425 58.200 0.083 0.000 0.837 112 S CB 2.215 65.493 63.200 0.129 0.000 1.124 112 S HN 0.922 nan 8.310 nan 0.000 0.465 113 S N 1.821 117.469 115.700 -0.087 0.000 2.558 113 S HA 0.400 4.869 4.470 -0.001 0.000 0.217 113 S C 0.926 175.405 174.600 -0.202 0.000 0.975 113 S CA 0.274 58.413 58.200 -0.102 0.000 0.912 113 S CB -0.421 62.733 63.200 -0.078 0.000 0.776 113 S HN 1.146 nan 8.310 nan 0.000 0.526 114 A N 1.506 124.081 122.820 -0.408 0.000 2.406 114 A HA 0.612 4.932 4.320 -0.001 0.000 0.243 114 A C 0.373 177.606 177.584 -0.585 0.000 1.082 114 A CA -0.299 51.343 52.037 -0.658 0.000 0.786 114 A CB 0.233 18.489 19.000 -1.239 0.000 1.029 114 A HN 0.391 nan 8.150 nan 0.000 0.495 115 S N -0.351 115.149 115.700 -0.333 0.000 2.568 115 S HA 0.512 4.982 4.470 -0.001 0.000 0.302 115 S C 0.051 174.772 174.600 0.202 0.000 1.082 115 S CA -0.530 57.654 58.200 -0.027 0.000 1.009 115 S CB 1.444 64.646 63.200 0.003 0.000 1.069 115 S HN 0.784 nan 8.310 nan 0.000 0.500 116 T N 3.036 117.795 114.554 0.343 0.000 2.923 116 T HA 0.094 4.444 4.350 -0.001 0.000 0.304 116 T C -0.013 174.867 174.700 0.301 0.000 1.044 116 T CA 0.672 63.009 62.100 0.395 0.000 1.141 116 T CB -0.173 68.836 68.868 0.235 0.000 1.023 116 T HN 0.476 nan 8.240 nan 0.000 0.533 117 K N 1.689 122.311 120.400 0.370 0.000 2.588 117 K HA 0.464 4.784 4.320 -0.001 0.000 0.250 117 K C 0.166 176.926 176.600 0.267 0.000 0.972 117 K CA -0.634 55.809 56.287 0.260 0.000 0.821 117 K CB 1.341 33.965 32.500 0.208 0.000 1.249 117 K HN 0.758 nan 8.250 nan 0.000 0.442 118 G N 3.924 112.845 108.800 0.201 0.000 2.594 118 G HA2 0.247 4.207 3.960 -0.001 0.000 0.243 118 G HA3 0.247 4.207 3.960 -0.001 0.000 0.243 118 G C -2.332 172.590 174.900 0.037 0.000 1.229 118 G CA -0.747 44.442 45.100 0.148 0.000 0.843 118 G HN 0.435 nan 8.290 nan 0.000 0.578 119 P HA 0.284 nan 4.420 nan 0.000 0.279 119 P C -0.631 176.632 177.300 -0.062 0.000 1.252 119 P CA -0.484 62.600 63.100 -0.027 0.000 0.811 119 P CB 1.627 33.240 31.700 -0.145 0.000 1.035 120 S N 0.410 116.075 115.700 -0.058 0.000 2.429 120 S HA 0.357 4.826 4.470 -0.001 0.000 0.302 120 S C -0.053 174.286 174.600 -0.436 0.000 1.115 120 S CA -0.577 57.474 58.200 -0.248 0.000 1.095 120 S CB 0.575 63.703 63.200 -0.120 0.000 0.987 120 S HN 0.184 nan 8.310 nan 0.000 0.474 121 V N 4.907 124.484 119.914 -0.562 0.000 2.398 121 V HA 0.532 4.651 4.120 -0.001 0.000 0.286 121 V C -0.841 174.869 176.094 -0.641 0.000 1.026 121 V CA -0.477 61.559 62.300 -0.440 0.000 0.868 121 V CB 0.443 32.117 31.823 -0.247 0.000 0.982 121 V HN 0.759 nan 8.190 nan 0.000 0.443 122 F N 5.911 125.869 119.950 0.014 0.000 2.532 122 F HA 0.610 5.137 4.527 -0.001 0.000 0.321 122 F C -2.212 173.609 175.800 0.035 0.000 1.089 122 F CA -2.579 55.434 58.000 0.022 0.000 0.926 122 F CB 2.421 41.435 39.000 0.024 0.000 1.168 122 F HN 0.296 nan 8.300 nan 0.000 0.459 123 P HA 0.260 nan 4.420 nan 0.000 0.284 123 P C -1.038 176.359 177.300 0.161 0.000 1.253 123 P CA -0.236 62.965 63.100 0.169 0.000 0.800 123 P CB 1.563 33.346 31.700 0.139 0.000 0.961 124 L N 2.537 123.852 121.223 0.153 0.000 2.321 124 L HA 0.439 4.778 4.340 -0.001 0.000 0.272 124 L C 0.909 177.828 176.870 0.082 0.000 1.050 124 L CA -0.875 54.027 54.840 0.104 0.000 0.893 124 L CB 0.781 42.900 42.059 0.099 0.000 1.272 124 L HN 0.383 nan 8.230 nan 0.000 0.435 125 A N 4.587 127.446 122.820 0.065 0.000 2.498 125 A HA 0.492 4.811 4.320 -0.001 0.000 0.239 125 A C -2.001 175.591 177.584 0.014 0.000 1.068 125 A CA -0.763 51.302 52.037 0.047 0.000 0.766 125 A CB -0.290 18.738 19.000 0.047 0.000 1.003 125 A HN 0.412 nan 8.150 nan 0.000 0.497 132 S N 2.889 118.580 115.700 -0.016 0.000 2.546 132 S HA 0.659 5.128 4.470 -0.001 0.000 0.272 132 S C 0.742 175.336 174.600 -0.009 0.000 1.140 132 S CA 0.689 58.882 58.200 -0.010 0.000 0.920 132 S CB 1.070 64.265 63.200 -0.008 0.000 1.083 132 S HN 2.340 nan 8.310 nan 0.000 0.476 133 G N 2.638 111.434 108.800 -0.007 0.000 2.371 133 G HA2 0.060 4.019 3.960 -0.001 0.000 0.299 133 G HA3 0.060 4.019 3.960 -0.001 0.000 0.299 133 G C 1.310 176.207 174.900 -0.006 0.000 1.014 133 G CA 0.856 45.953 45.100 -0.005 0.000 1.097 133 G HN 2.268 nan 8.290 nan 0.000 0.512 134 G N -1.672 107.124 108.800 -0.007 0.000 2.175 134 G HA2 0.073 4.032 3.960 -0.001 0.000 0.265 134 G HA3 0.073 4.032 3.960 -0.001 0.000 0.265 134 G C 0.735 175.628 174.900 -0.011 0.000 0.979 134 G CA 1.643 46.739 45.100 -0.006 0.000 0.663 134 G HN 2.682 nan 8.290 nan 0.000 0.533 135 T N -2.434 112.109 114.554 -0.017 0.000 2.863 135 T HA 0.895 5.245 4.350 -0.001 0.000 0.285 135 T C -0.180 174.497 174.700 -0.039 0.000 1.009 135 T CA 0.371 62.454 62.100 -0.028 0.000 0.989 135 T CB 2.485 71.337 68.868 -0.028 0.000 1.004 135 T HN 1.708 nan 8.240 nan 0.000 0.455 136 A N 1.587 124.369 122.820 -0.062 0.000 2.380 136 A HA 0.959 5.279 4.320 -0.001 0.000 0.315 136 A C -0.187 177.329 177.584 -0.114 0.000 1.101 136 A CA -0.944 51.047 52.037 -0.076 0.000 0.771 136 A CB 1.276 20.229 19.000 -0.078 0.000 1.287 136 A HN 1.551 nan 8.150 nan 0.000 0.436 137 A N 0.886 123.645 122.820 -0.102 0.000 2.331 137 A HA 0.746 5.066 4.320 -0.001 0.000 0.320 137 A C -0.681 176.825 177.584 -0.130 0.000 1.138 137 A CA -0.420 51.545 52.037 -0.119 0.000 0.790 137 A CB 0.384 19.345 19.000 -0.066 0.000 1.206 137 A HN 1.862 nan 8.150 nan 0.000 0.470 138 L N 0.066 121.173 121.223 -0.193 0.000 2.359 138 L HA 1.100 5.440 4.340 -0.001 0.000 0.256 138 L C 0.091 176.905 176.870 -0.093 0.000 1.026 138 L CA -0.137 54.617 54.840 -0.142 0.000 0.828 138 L CB 1.493 43.417 42.059 -0.225 0.000 1.406 138 L HN 1.185 nan 8.230 nan 0.000 0.413 139 G N -1.334 107.541 108.800 0.124 0.000 2.490 139 G HA2 0.575 4.534 3.960 -0.001 0.000 0.308 139 G HA3 0.575 4.534 3.960 -0.001 0.000 0.308 139 G C -2.013 173.158 174.900 0.452 0.000 1.286 139 G CA -0.358 44.966 45.100 0.373 0.000 0.825 139 G HN 0.814 nan 8.290 nan 0.000 0.479 140 c N -0.545 118.288 118.600 0.388 0.000 2.609 140 c HA 0.709 5.279 4.570 -0.001 0.000 0.313 140 c C -0.671 173.516 174.090 0.161 0.000 1.175 140 c CA -0.565 55.882 56.329 0.196 0.000 1.434 140 c CB 0.796 43.315 42.510 0.016 0.000 2.005 140 c HN 0.824 nan 8.230 nan 0.000 0.471 141 L N 4.322 125.641 121.223 0.161 0.000 2.272 141 L HA 0.738 5.078 4.340 -0.001 0.000 0.289 141 L C -0.668 176.301 176.870 0.166 0.000 1.032 141 L CA 0.159 55.105 54.840 0.176 0.000 0.810 141 L CB 1.217 43.408 42.059 0.220 0.000 1.205 141 L HN 0.500 nan 8.230 nan 0.000 0.422 142 V N 5.909 125.910 119.914 0.145 0.000 2.277 142 V HA 0.387 4.506 4.120 -0.001 0.000 0.269 142 V C 0.179 176.421 176.094 0.246 0.000 1.036 142 V CA -0.642 61.728 62.300 0.117 0.000 0.821 142 V CB 0.613 32.460 31.823 0.039 0.000 1.052 142 V HN 0.763 nan 8.190 nan 0.000 0.462 143 K N 3.031 123.573 120.400 0.238 0.000 2.110 143 K HA 0.296 4.615 4.320 -0.001 0.000 0.263 143 K C -0.328 176.406 176.600 0.223 0.000 0.975 143 K CA -0.542 55.895 56.287 0.251 0.000 0.895 143 K CB 0.765 33.459 32.500 0.324 0.000 1.060 143 K HN 0.670 nan 8.250 nan 0.000 0.448 144 D N 2.737 123.220 120.400 0.138 0.000 2.980 144 D HA -0.246 4.394 4.640 -0.001 0.000 0.218 144 D C -0.991 175.387 176.300 0.130 0.000 1.225 144 D CA 1.282 55.328 54.000 0.076 0.000 0.804 144 D CB -1.130 39.717 40.800 0.079 0.000 0.906 144 D HN 0.472 nan 8.370 nan 0.000 0.396 145 Y N -1.005 119.350 120.300 0.090 0.000 2.602 145 Y HA 0.810 5.359 4.550 -0.001 0.000 0.342 145 Y C -1.059 175.005 175.900 0.273 0.000 1.029 145 Y CA -1.868 56.251 58.100 0.033 0.000 1.080 145 Y CB 1.616 39.910 38.460 -0.276 0.000 1.284 145 Y HN 0.010 nan 8.280 nan 0.000 0.485 146 F N 3.187 123.329 119.950 0.320 0.000 2.654 146 F HA 0.670 5.196 4.527 -0.001 0.000 0.314 146 F C -3.166 172.908 175.800 0.458 0.000 1.116 146 F CA -1.838 56.392 58.000 0.382 0.000 1.017 146 F CB 2.419 41.551 39.000 0.219 0.000 1.285 146 F HN 0.477 nan 8.300 nan 0.000 0.448 147 P HA 0.296 nan 4.420 nan 0.000 0.317 147 P C -1.066 176.158 177.300 -0.126 0.000 1.301 147 P CA -0.328 62.258 63.100 -0.857 0.000 0.799 147 P CB 1.469 32.445 31.700 -1.206 0.000 1.344 148 E N 0.262 120.243 120.200 -0.365 0.000 2.408 148 E HA 0.222 4.572 4.350 -0.001 0.000 0.259 148 E C -1.744 174.787 176.600 -0.115 0.000 1.110 148 E CA -0.844 55.424 56.400 -0.219 0.000 0.929 148 E CB -0.255 29.203 29.700 -0.402 0.000 0.971 148 E HN 0.435 nan 8.360 nan 0.000 0.438 149 P HA 0.405 nan 4.420 nan 0.000 0.290 149 P C -1.000 176.286 177.300 -0.023 0.000 1.302 149 P CA -0.666 62.410 63.100 -0.040 0.000 0.893 149 P CB 1.528 33.195 31.700 -0.054 0.000 1.272 150 V N 0.197 120.050 119.914 -0.101 0.000 2.638 150 V HA 0.457 4.577 4.120 -0.001 0.000 0.306 150 V C 0.116 176.145 176.094 -0.110 0.000 1.052 150 V CA -0.335 61.845 62.300 -0.200 0.000 0.885 150 V CB 1.999 33.492 31.823 -0.551 0.000 0.999 150 V HN 0.848 nan 8.190 nan 0.000 0.424 151 T N 2.000 116.498 114.554 -0.093 0.000 2.888 151 T HA 0.864 5.214 4.350 -0.001 0.000 0.284 151 T C -0.822 173.833 174.700 -0.076 0.000 1.017 151 T CA -0.754 61.310 62.100 -0.058 0.000 1.022 151 T CB 1.876 70.717 68.868 -0.046 0.000 1.013 151 T HN 0.360 nan 8.240 nan 0.000 0.465 152 V N 2.325 122.210 119.914 -0.048 0.000 2.709 152 V HA 0.793 4.912 4.120 -0.001 0.000 0.308 152 V C -0.070 175.990 176.094 -0.055 0.000 1.062 152 V CA -0.789 61.457 62.300 -0.091 0.000 0.901 152 V CB 1.826 33.610 31.823 -0.065 0.000 1.003 152 V HN 1.318 nan 8.190 nan 0.000 0.425 153 S N 2.309 117.927 115.700 -0.137 0.000 2.667 153 S HA 0.844 5.314 4.470 -0.001 0.000 0.292 153 S C -1.824 172.677 174.600 -0.164 0.000 1.126 153 S CA -0.801 57.381 58.200 -0.029 0.000 0.881 153 S CB 2.010 65.207 63.200 -0.005 0.000 1.132 153 S HN 0.535 nan 8.310 nan 0.000 0.492 154 W N 0.755 122.083 121.300 0.046 0.000 2.656 154 W HA 0.548 5.208 4.660 -0.000 0.000 0.327 154 W C -0.243 176.307 176.519 0.051 0.000 1.041 154 W CA -0.224 57.162 57.345 0.068 0.000 1.229 154 W CB 0.991 30.515 29.460 0.107 0.000 1.397 154 W HN 0.844 nan 8.180 nan 0.000 0.479 155 N N 1.847 120.691 118.700 0.239 0.000 2.725 155 N HA -0.239 4.501 4.740 -0.001 0.000 0.251 155 N C 0.168 175.723 175.510 0.075 0.000 1.031 155 N CA 1.653 54.782 53.050 0.132 0.000 0.720 155 N CB -1.686 36.877 38.487 0.127 0.000 0.930 155 N HN 0.528 nan 8.380 nan 0.000 0.543 156 S N -2.850 112.876 115.700 0.042 0.000 3.587 156 S HA -0.148 4.321 4.470 -0.001 0.000 0.337 156 S C 1.367 175.987 174.600 0.034 0.000 1.119 156 S CA 1.779 59.990 58.200 0.019 0.000 0.976 156 S CB -1.540 61.665 63.200 0.008 0.000 0.922 156 S HN 1.671 nan 8.310 nan 0.000 0.503 157 G N -0.509 108.330 108.800 0.066 0.000 2.195 157 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.246 157 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.246 157 G C 0.837 175.780 174.900 0.071 0.000 0.984 157 G CA 0.882 46.024 45.100 0.069 0.000 0.633 157 G HN 1.687 nan 8.290 nan 0.000 0.525 158 A N -0.873 121.989 122.820 0.070 0.000 2.066 158 A HA 0.569 4.889 4.320 -0.001 0.000 0.218 158 A C 1.184 178.810 177.584 0.071 0.000 1.157 158 A CA 1.667 53.737 52.037 0.055 0.000 0.670 158 A CB 0.064 19.085 19.000 0.036 0.000 0.804 158 A HN 1.349 nan 8.150 nan 0.000 0.453 159 L N 0.821 122.116 121.223 0.120 0.000 2.276 159 L HA 0.503 4.843 4.340 -0.001 0.000 0.286 159 L C 0.757 177.710 176.870 0.138 0.000 1.024 159 L CA 0.852 55.772 54.840 0.133 0.000 0.826 159 L CB 1.393 43.571 42.059 0.199 0.000 1.211 159 L HN 0.258 nan 8.230 nan 0.000 0.422 160 T N -1.386 113.216 114.554 0.080 0.000 3.010 160 T HA 0.218 4.568 4.350 -0.001 0.000 0.252 160 T C 0.669 175.383 174.700 0.023 0.000 0.963 160 T CA 0.116 62.255 62.100 0.065 0.000 0.952 160 T CB -0.128 68.771 68.868 0.052 0.000 1.182 160 T HN 0.429 nan 8.240 nan 0.000 0.495 161 S N 1.433 117.140 115.700 0.011 0.000 2.533 161 S HA 0.483 4.953 4.470 -0.001 0.000 0.282 161 S C 1.523 176.106 174.600 -0.029 0.000 1.304 161 S CA 0.379 58.573 58.200 -0.009 0.000 1.063 161 S CB 0.354 63.552 63.200 -0.004 0.000 0.881 161 S HN 1.129 nan 8.310 nan 0.000 0.493 162 G N 1.791 110.567 108.800 -0.040 0.000 2.179 162 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.260 162 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.260 162 G C 0.077 174.935 174.900 -0.071 0.000 0.977 162 G CA -0.018 45.049 45.100 -0.055 0.000 0.641 162 G HN 0.696 nan 8.290 nan 0.000 0.533 163 V N 0.594 120.474 119.914 -0.057 0.000 2.498 163 V HA 0.564 4.684 4.120 -0.001 0.000 0.279 163 V C 0.265 176.399 176.094 0.067 0.000 1.048 163 V CA -0.177 62.105 62.300 -0.030 0.000 0.967 163 V CB 1.565 33.409 31.823 0.034 0.000 0.988 163 V HN 0.434 nan 8.190 nan 0.000 0.473 164 H N 2.330 121.410 119.070 0.017 0.000 3.078 164 H HA 0.408 4.963 4.556 -0.001 0.000 0.319 164 H C -0.725 174.642 175.328 0.064 0.000 0.995 164 H CA -0.487 55.535 56.048 -0.043 0.000 1.417 164 H CB 1.128 30.822 29.762 -0.114 0.000 1.598 164 H HN 0.672 nan 8.280 nan 0.000 0.515 165 T N 5.936 120.670 114.554 0.300 0.000 2.749 165 T HA 0.205 4.554 4.350 -0.001 0.000 0.287 165 T C -0.306 174.502 174.700 0.179 0.000 0.970 165 T CA -0.309 61.962 62.100 0.284 0.000 0.980 165 T CB 0.083 69.084 68.868 0.222 0.000 0.924 165 T HN 0.278 nan 8.240 nan 0.000 0.456 166 F N 3.680 123.687 119.950 0.095 0.000 2.375 166 F HA 0.383 4.909 4.527 -0.001 0.000 0.333 166 F C -1.643 174.208 175.800 0.086 0.000 1.104 166 F CA -2.388 55.640 58.000 0.047 0.000 1.149 166 F CB 0.413 39.388 39.000 -0.042 0.000 1.190 166 F HN 0.340 nan 8.300 nan 0.000 0.533 167 P HA 0.111 nan 4.420 nan 0.000 0.269 167 P C -0.884 176.539 177.300 0.205 0.000 1.209 167 P CA -0.192 63.016 63.100 0.181 0.000 0.776 167 P CB 0.536 32.324 31.700 0.146 0.000 0.876 168 A N 2.644 125.578 122.820 0.189 0.000 2.366 168 A HA 0.340 4.659 4.320 -0.001 0.000 0.249 168 A C -0.143 177.566 177.584 0.208 0.000 1.084 168 A CA -0.237 51.931 52.037 0.217 0.000 0.794 168 A CB 0.240 19.385 19.000 0.243 0.000 1.034 168 A HN 0.440 nan 8.150 nan 0.000 0.491 169 V N 2.418 122.441 119.914 0.183 0.000 2.483 169 V HA 0.526 4.645 4.120 -0.001 0.000 0.295 169 V C -0.781 175.380 176.094 0.111 0.000 1.035 169 V CA -0.771 61.607 62.300 0.130 0.000 0.896 169 V CB 1.434 33.298 31.823 0.069 0.000 0.986 169 V HN 0.875 nan 8.190 nan 0.000 0.447 170 L N 6.811 128.062 121.223 0.047 0.000 2.255 170 L HA 0.496 4.835 4.340 -0.001 0.000 0.289 170 L C 0.198 176.981 176.870 -0.145 0.000 1.046 170 L CA 0.410 55.139 54.840 -0.184 0.000 0.816 170 L CB 0.980 42.943 42.059 -0.160 0.000 1.197 170 L HN 0.781 nan 8.230 nan 0.000 0.427 171 Q N 1.708 121.402 119.800 -0.177 0.000 2.443 171 Q HA 0.166 4.506 4.340 -0.001 0.000 0.232 171 Q C 1.280 177.213 176.000 -0.110 0.000 1.026 171 Q CA 0.476 56.212 55.803 -0.112 0.000 0.924 171 Q CB 0.820 29.499 28.738 -0.098 0.000 1.256 171 Q HN 0.818 nan 8.270 nan 0.000 0.519 172 S N -0.820 114.836 115.700 -0.073 0.000 2.537 172 S HA -0.139 4.330 4.470 -0.001 0.000 0.240 172 S C 1.425 175.981 174.600 -0.074 0.000 0.981 172 S CA 1.063 59.225 58.200 -0.063 0.000 0.948 172 S CB -0.243 62.931 63.200 -0.043 0.000 0.759 172 S HN 0.624 nan 8.310 nan 0.000 0.531 173 S N -0.229 115.417 115.700 -0.090 0.000 2.548 173 S HA 0.494 4.964 4.470 -0.001 0.000 0.215 173 S C 1.604 176.125 174.600 -0.131 0.000 0.976 173 S CA 0.345 58.489 58.200 -0.093 0.000 0.908 173 S CB -0.333 62.820 63.200 -0.078 0.000 0.781 173 S HN 1.381 nan 8.310 nan 0.000 0.519 174 G N 0.774 109.473 108.800 -0.168 0.000 2.175 174 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.244 174 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.244 174 G C -0.115 174.620 174.900 -0.275 0.000 0.982 174 G CA 0.268 45.236 45.100 -0.221 0.000 0.641 174 G HN 0.517 nan 8.290 nan 0.000 0.527 175 L N -0.483 120.594 121.223 -0.244 0.000 2.352 175 L HA 0.753 5.093 4.340 -0.001 0.000 0.269 175 L C 0.337 176.983 176.870 -0.373 0.000 1.034 175 L CA -1.504 53.214 54.840 -0.203 0.000 0.806 175 L CB 1.053 43.059 42.059 -0.088 0.000 1.244 175 L HN 0.070 nan 8.230 nan 0.000 0.447 176 Y N -0.425 119.682 120.300 -0.321 0.000 2.496 176 Y HA 0.547 5.097 4.550 -0.001 0.000 0.331 176 Y C 0.200 175.758 175.900 -0.570 0.000 1.140 176 Y CA -0.448 57.338 58.100 -0.523 0.000 1.166 176 Y CB 2.104 40.023 38.460 -0.901 0.000 1.249 176 Y HN 0.417 nan 8.280 nan 0.000 0.479 177 S N 1.754 117.414 115.700 -0.066 0.000 2.536 177 S HA 0.771 5.240 4.470 -0.001 0.000 0.271 177 S C -1.746 172.984 174.600 0.217 0.000 1.134 177 S CA -0.739 57.529 58.200 0.115 0.000 0.897 177 S CB 1.656 64.906 63.200 0.084 0.000 1.094 177 S HN 0.539 nan 8.310 nan 0.000 0.473 178 L N -0.554 120.842 121.223 0.289 0.000 2.491 178 L HA 1.018 5.357 4.340 -0.001 0.000 0.254 178 L C -0.739 176.242 176.870 0.184 0.000 1.048 178 L CA -0.499 54.482 54.840 0.235 0.000 0.855 178 L CB 1.443 43.668 42.059 0.275 0.000 1.466 178 L HN 0.492 nan 8.230 nan 0.000 0.409 179 S N -0.404 115.402 115.700 0.176 0.000 2.564 179 S HA 0.829 5.298 4.470 -0.001 0.000 0.274 179 S C -1.225 173.539 174.600 0.275 0.000 1.124 179 S CA -0.643 57.655 58.200 0.162 0.000 0.869 179 S CB 1.771 64.998 63.200 0.045 0.000 1.105 179 S HN 0.894 nan 8.310 nan 0.000 0.472 180 S N 1.072 116.958 115.700 0.310 0.000 2.557 180 S HA 0.778 5.248 4.470 -0.001 0.000 0.291 180 S C -1.319 173.565 174.600 0.473 0.000 1.116 180 S CA -0.529 57.942 58.200 0.451 0.000 0.992 180 S CB 1.312 64.815 63.200 0.504 0.000 1.028 180 S HN 0.642 nan 8.310 nan 0.000 0.484 181 V N 5.295 125.428 119.914 0.365 0.000 2.823 181 V HA 0.860 4.980 4.120 -0.001 0.000 0.312 181 V C -1.369 174.685 176.094 -0.067 0.000 1.072 181 V CA -0.368 62.021 62.300 0.147 0.000 0.937 181 V CB 2.101 34.005 31.823 0.135 0.000 1.013 181 V HN 0.762 nan 8.190 nan 0.000 0.430 182 V N 4.298 124.003 119.914 -0.349 0.000 2.588 182 V HA 0.564 4.684 4.120 -0.001 0.000 0.304 182 V C -0.051 175.848 176.094 -0.325 0.000 1.042 182 V CA -0.363 61.664 62.300 -0.455 0.000 0.877 182 V CB 2.249 33.533 31.823 -0.898 0.000 0.996 182 V HN 1.016 nan 8.190 nan 0.000 0.425 183 T N 1.748 116.181 114.554 -0.202 0.000 2.744 183 T HA 0.761 5.110 4.350 -0.001 0.000 0.291 183 T C -0.390 174.215 174.700 -0.159 0.000 0.957 183 T CA -0.563 61.448 62.100 -0.149 0.000 1.002 183 T CB 1.267 70.093 68.868 -0.070 0.000 0.919 183 T HN 0.989 nan 8.240 nan 0.000 0.468 184 V N 0.056 119.865 119.914 -0.175 0.000 3.102 184 V HA 0.842 4.962 4.120 -0.001 0.000 0.312 184 V C -3.211 172.846 176.094 -0.061 0.000 1.135 184 V CA -3.412 58.816 62.300 -0.120 0.000 1.022 184 V CB 1.711 33.411 31.823 -0.205 0.000 1.056 184 V HN 0.589 nan 8.190 nan 0.000 0.436 185 P HA 0.320 nan 4.420 nan 0.000 0.271 185 P C 0.710 178.013 177.300 0.005 0.000 1.216 185 P CA 0.199 63.300 63.100 0.002 0.000 0.771 185 P CB 1.155 32.867 31.700 0.020 0.000 0.864 186 S N 1.714 117.411 115.700 -0.004 0.000 2.400 186 S HA -0.176 4.294 4.470 -0.001 0.000 0.232 186 S C 1.874 176.487 174.600 0.021 0.000 1.025 186 S CA 1.966 60.166 58.200 -0.000 0.000 0.993 186 S CB -0.801 62.397 63.200 -0.004 0.000 0.808 186 S HN 0.678 nan 8.310 nan 0.000 0.478 187 S N 2.051 117.766 115.700 0.023 0.000 2.419 187 S HA -0.113 4.357 4.470 -0.001 0.000 0.233 187 S C 1.916 176.545 174.600 0.047 0.000 1.016 187 S CA 1.219 59.437 58.200 0.029 0.000 0.974 187 S CB -0.668 62.546 63.200 0.022 0.000 0.786 187 S HN 0.640 nan 8.310 nan 0.000 0.492 188 S N 2.051 117.793 115.700 0.069 0.000 2.453 188 S HA 0.145 4.614 4.470 -0.001 0.000 0.231 188 S C 1.768 176.465 174.600 0.161 0.000 1.005 188 S CA 0.455 58.721 58.200 0.110 0.000 0.949 188 S CB -0.874 62.422 63.200 0.161 0.000 0.774 188 S HN 0.537 nan 8.310 nan 0.000 0.510 189 L N 1.118 122.425 121.223 0.140 0.000 2.187 189 L HA -0.005 4.335 4.340 -0.001 0.000 0.213 189 L C 2.644 179.582 176.870 0.113 0.000 1.100 189 L CA 1.158 56.088 54.840 0.150 0.000 0.765 189 L CB -0.911 41.191 42.059 0.071 0.000 0.904 189 L HN 0.573 nan 8.230 nan 0.000 0.437 190 G N -1.592 107.253 108.800 0.075 0.000 2.920 190 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.208 190 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.208 190 G C 1.233 176.158 174.900 0.043 0.000 1.159 190 G CA 0.970 46.101 45.100 0.052 0.000 0.784 190 G HN 0.473 nan 8.290 nan 0.000 0.535 191 T N -3.220 111.361 114.554 0.045 0.000 3.536 191 T HA 0.180 4.529 4.350 -0.001 0.000 0.242 191 T C 0.717 175.406 174.700 -0.017 0.000 0.980 191 T CA -0.128 61.981 62.100 0.015 0.000 1.132 191 T CB -0.005 68.867 68.868 0.007 0.000 1.185 191 T HN 0.030 nan 8.240 nan 0.000 0.374 192 Q N 3.297 123.069 119.800 -0.047 0.000 2.262 192 Q HA 0.274 4.614 4.340 -0.001 0.000 0.298 192 Q C -0.597 175.212 176.000 -0.318 0.000 1.083 192 Q CA 0.654 56.328 55.803 -0.214 0.000 0.962 192 Q CB -0.092 28.461 28.738 -0.308 0.000 1.104 192 Q HN 0.490 nan 8.270 nan 0.000 0.376 193 T N 5.259 119.641 114.554 -0.286 0.000 2.897 193 T HA 0.306 4.656 4.350 -0.001 0.000 0.294 193 T C -0.908 173.595 174.700 -0.329 0.000 1.004 193 T CA 0.118 62.116 62.100 -0.170 0.000 1.106 193 T CB 0.166 68.993 68.868 -0.068 0.000 0.949 193 T HN 0.432 nan 8.240 nan 0.000 0.520 194 Y N 2.320 122.696 120.300 0.127 0.000 2.331 194 Y HA 0.585 5.135 4.550 -0.001 0.000 0.334 194 Y C 0.047 176.113 175.900 0.278 0.000 0.960 194 Y CA -0.863 57.375 58.100 0.230 0.000 1.130 194 Y CB 1.139 39.725 38.460 0.210 0.000 1.164 194 Y HN 0.438 nan 8.280 nan 0.000 0.458 195 I N 3.942 124.755 120.570 0.404 0.000 2.499 195 I HA 0.365 4.534 4.170 -0.001 0.000 0.288 195 I C -0.742 175.329 176.117 -0.077 0.000 1.048 195 I CA -0.901 60.493 61.300 0.157 0.000 1.062 195 I CB 1.473 39.507 38.000 0.057 0.000 1.238 195 I HN 0.653 nan 8.210 nan 0.000 0.426 196 c N 2.771 121.077 118.600 -0.491 0.000 2.330 196 c HA 0.590 5.159 4.570 -0.001 0.000 0.344 196 c C -0.164 173.616 174.090 -0.516 0.000 1.273 196 c CA -0.835 54.858 56.329 -1.060 0.000 1.879 196 c CB -0.382 41.224 42.510 -1.507 0.000 2.376 196 c HN 0.789 nan 8.230 nan 0.000 0.534 197 N N 2.063 120.503 118.700 -0.433 0.000 2.485 197 N HA 0.521 5.260 4.740 -0.001 0.000 0.243 197 N C -0.883 174.488 175.510 -0.232 0.000 0.987 197 N CA -0.411 52.492 53.050 -0.245 0.000 0.940 197 N CB 1.536 39.929 38.487 -0.156 0.000 1.122 197 N HN 0.645 nan 8.380 nan 0.000 0.509 198 V N 2.119 121.912 119.914 -0.201 0.000 2.394 198 V HA 0.373 4.492 4.120 -0.001 0.000 0.282 198 V C -0.189 175.827 176.094 -0.129 0.000 1.031 198 V CA -0.733 61.461 62.300 -0.176 0.000 0.881 198 V CB 1.175 32.886 31.823 -0.186 0.000 0.982 198 V HN 0.659 nan 8.190 nan 0.000 0.451 199 N N 2.356 120.988 118.700 -0.113 0.000 2.399 199 N HA 0.312 5.051 4.740 -0.001 0.000 0.280 199 N C -0.868 174.614 175.510 -0.048 0.000 1.008 199 N CA -0.479 52.525 53.050 -0.076 0.000 0.894 199 N CB 1.088 39.532 38.487 -0.071 0.000 1.273 199 N HN 0.809 nan 8.380 nan 0.000 0.486 200 H N 3.816 122.792 119.070 -0.157 0.000 2.541 200 H HA 0.232 4.788 4.556 -0.001 0.000 0.246 200 H C 0.200 175.465 175.328 -0.105 0.000 1.341 200 H CA -0.300 55.647 56.048 -0.170 0.000 1.469 200 H CB 0.707 30.354 29.762 -0.191 0.000 1.472 200 H HN 0.585 nan 8.280 nan 0.000 0.503 201 K N 2.256 122.521 120.400 -0.225 0.000 2.103 201 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 201 K C -1.054 175.362 176.600 -0.307 0.000 1.048 201 K CA 1.234 57.392 56.287 -0.214 0.000 0.930 201 K CB -0.585 31.826 32.500 -0.147 0.000 0.716 201 K HN 0.456 nan 8.250 nan 0.000 0.444 202 P HA -0.168 nan 4.420 nan 0.000 0.218 202 P C 0.901 178.013 177.300 -0.313 0.000 1.146 202 P CA 1.526 64.371 63.100 -0.425 0.000 0.813 202 P CB 0.085 31.464 31.700 -0.536 0.000 0.778 203 S N -3.448 112.031 115.700 -0.368 0.000 2.629 203 S HA 0.167 4.636 4.470 -0.001 0.000 0.236 203 S C 0.498 175.067 174.600 -0.051 0.000 1.010 203 S CA -0.408 57.744 58.200 -0.081 0.000 0.981 203 S CB -1.194 62.084 63.200 0.130 0.000 0.919 203 S HN 0.103 nan 8.310 nan 0.000 0.514 204 N N 0.922 119.564 118.700 -0.097 0.000 2.708 204 N HA -0.126 4.614 4.740 -0.001 0.000 0.249 204 N C -1.047 174.443 175.510 -0.033 0.000 1.097 204 N CA 0.914 53.928 53.050 -0.061 0.000 0.710 204 N CB -1.345 37.117 38.487 -0.042 0.000 1.032 204 N HN 0.462 nan 8.380 nan 0.000 0.551 205 T N 0.727 115.271 114.554 -0.018 0.000 2.823 205 T HA 0.495 4.845 4.350 -0.001 0.000 0.279 205 T C -0.077 174.614 174.700 -0.015 0.000 0.998 205 T CA -0.400 61.701 62.100 0.001 0.000 0.994 205 T CB 2.300 71.193 68.868 0.041 0.000 0.960 205 T HN 0.025 nan 8.240 nan 0.000 0.448 206 K N 1.832 122.212 120.400 -0.034 0.000 2.482 206 K HA 0.693 5.012 4.320 -0.001 0.000 0.251 206 K C -1.508 175.053 176.600 -0.064 0.000 0.936 206 K CA -0.809 55.446 56.287 -0.053 0.000 0.791 206 K CB 2.625 35.093 32.500 -0.053 0.000 1.213 206 K HN 0.282 nan 8.250 nan 0.000 0.428 207 V N 2.355 122.216 119.914 -0.089 0.000 2.588 207 V HA 0.261 4.381 4.120 -0.001 0.000 0.304 207 V C -1.111 174.913 176.094 -0.116 0.000 1.042 207 V CA -0.894 61.347 62.300 -0.099 0.000 0.877 207 V CB 1.998 33.749 31.823 -0.119 0.000 0.996 207 V HN 0.691 nan 8.190 nan 0.000 0.425 208 D N 3.686 124.027 120.400 -0.097 0.000 2.441 208 D HA 0.378 5.018 4.640 -0.001 0.000 0.231 208 D C -0.327 175.920 176.300 -0.089 0.000 1.073 208 D CA -0.489 53.450 54.000 -0.102 0.000 0.850 208 D CB 1.896 42.655 40.800 -0.069 0.000 1.062 208 D HN 0.308 nan 8.370 nan 0.000 0.524 209 K N 1.824 122.154 120.400 -0.116 0.000 2.265 209 K HA 0.242 4.562 4.320 -0.001 0.000 0.267 209 K C -0.245 176.342 176.600 -0.021 0.000 0.994 209 K CA -0.707 55.535 56.287 -0.075 0.000 0.860 209 K CB 0.972 33.415 32.500 -0.095 0.000 1.099 209 K HN 0.164 nan 8.250 nan 0.000 0.448 210 R N 3.238 123.751 120.500 0.023 0.000 2.389 210 R HA 0.283 4.623 4.340 -0.001 0.000 0.295 210 R C -1.086 175.285 176.300 0.118 0.000 1.075 210 R CA -0.339 55.808 56.100 0.078 0.000 1.005 210 R CB 0.584 30.921 30.300 0.062 0.000 0.987 210 R HN 0.368 nan 8.270 nan 0.000 0.452 211 V N 5.163 125.194 119.914 0.196 0.000 2.350 211 V HA 0.292 4.412 4.120 -0.001 0.000 0.285 211 V C -0.482 175.727 176.094 0.191 0.000 1.014 211 V CA -0.601 61.823 62.300 0.206 0.000 0.831 211 V CB 1.394 33.397 31.823 0.301 0.000 1.000 211 V HN 0.852 nan 8.190 nan 0.000 0.433 212 E N 5.017 125.297 120.200 0.134 0.000 2.244 212 E HA 0.520 4.869 4.350 -0.001 0.000 0.266 212 E C -2.650 174.000 176.600 0.084 0.000 0.914 212 E CA -2.112 54.357 56.400 0.115 0.000 0.794 212 E CB 2.026 31.781 29.700 0.092 0.000 1.210 212 E HN 0.414 nan 8.360 nan 0.000 0.414 213 P HA -0.027 nan 4.420 nan 0.000 0.268 213 P C -0.493 176.832 177.300 0.041 0.000 1.208 213 P CA 0.175 63.303 63.100 0.047 0.000 0.777 213 P CB 0.545 32.271 31.700 0.044 0.000 0.875 214 K N 0.000 120.418 120.400 0.031 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 214 K CA 0.000 56.303 56.287 0.027 0.000 0.838 214 K CB 0.000 32.511 32.500 0.019 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543