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 3kym_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS IYPMFWVRQA PGKGLEWVSW DATA SEQUENCE IGPSGGITKY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TATYYcAREG DATA SEQUENCE HNDWYFDLWG RGTLVTVSSA STKGPSVFPL APCSRSTSES TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSNFGTQTY DATA SEQUENCE TcNVDHKPSN TKVDKTVERK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.629 176.600 0.048 0.000 1.382 1 E CA 0.000 56.419 56.400 0.031 0.000 0.976 1 E CB 0.000 29.714 29.700 0.023 0.000 0.812 2 V N 2.942 122.895 119.914 0.064 0.000 2.485 2 V HA 0.069 4.189 4.120 0.000 0.000 0.287 2 V C 0.091 176.237 176.094 0.087 0.000 1.022 2 V CA 0.208 62.575 62.300 0.111 0.000 1.067 2 V CB 0.316 32.176 31.823 0.062 0.000 0.967 2 V HN 0.527 nan 8.190 nan 0.000 0.479 3 Q N 4.860 124.724 119.800 0.107 0.000 2.375 3 Q HA 0.648 4.988 4.340 0.000 0.000 0.271 3 Q C -1.206 174.840 176.000 0.077 0.000 1.074 3 Q CA -0.700 55.142 55.803 0.065 0.000 0.808 3 Q CB 3.148 31.899 28.738 0.022 0.000 1.327 3 Q HN 0.627 nan 8.270 nan 0.000 0.441 4 L N 3.160 124.418 121.223 0.057 0.000 2.372 4 L HA 0.514 4.854 4.340 0.000 0.000 0.273 4 L C -0.758 176.127 176.870 0.025 0.000 0.989 4 L CA -0.394 54.462 54.840 0.027 0.000 0.841 4 L CB 1.190 43.266 42.059 0.028 0.000 1.225 4 L HN 0.327 nan 8.230 nan 0.000 0.414 5 L N 4.666 125.887 121.223 -0.004 0.000 2.287 5 L HA 0.480 4.820 4.340 0.000 0.000 0.287 5 L C 0.010 176.891 176.870 0.019 0.000 1.022 5 L CA -0.539 54.309 54.840 0.013 0.000 0.814 5 L CB 1.530 43.590 42.059 0.001 0.000 1.217 5 L HN 0.597 nan 8.230 nan 0.000 0.420 6 E N 2.935 123.170 120.200 0.058 0.000 2.207 6 E HA 0.701 5.051 4.350 0.000 0.000 0.270 6 E C -0.988 175.673 176.600 0.102 0.000 0.927 6 E CA -0.593 55.873 56.400 0.111 0.000 0.799 6 E CB 2.456 32.273 29.700 0.195 0.000 1.172 6 E HN 0.511 nan 8.360 nan 0.000 0.404 7 S N -0.397 115.374 115.700 0.117 0.000 2.776 7 S HA 0.700 5.170 4.470 0.000 0.000 0.292 7 S C 0.594 175.225 174.600 0.051 0.000 1.187 7 S CA -0.329 57.911 58.200 0.067 0.000 0.834 7 S CB 1.100 64.327 63.200 0.046 0.000 1.199 7 S HN 1.332 nan 8.310 nan 0.000 0.514 8 G N -0.682 108.126 108.800 0.012 0.000 2.132 8 G HA2 0.122 4.083 3.960 0.000 0.000 0.228 8 G HA3 0.122 4.083 3.960 0.000 0.000 0.228 8 G C 0.468 175.336 174.900 -0.054 0.000 1.000 8 G CA 0.055 45.144 45.100 -0.019 0.000 0.693 8 G HN 1.405 nan 8.290 nan 0.000 0.515 9 G N -1.289 107.485 108.800 -0.042 0.000 2.462 9 G HA2 1.000 4.960 3.960 0.000 0.000 0.319 9 G HA3 1.000 4.960 3.960 0.000 0.000 0.319 9 G C 0.486 175.361 174.900 -0.041 0.000 1.171 9 G CA 0.526 45.593 45.100 -0.055 0.000 0.920 9 G HN 1.690 nan 8.290 nan 0.000 0.499 10 G N -1.117 107.661 108.800 -0.036 0.000 2.398 10 G HA2 0.433 4.393 3.960 0.000 0.000 0.251 10 G HA3 0.433 4.393 3.960 0.000 0.000 0.251 10 G C -1.785 173.112 174.900 -0.004 0.000 1.277 10 G CA -0.410 44.674 45.100 -0.026 0.000 0.927 10 G HN 1.252 nan 8.290 nan 0.000 0.477 11 L N 1.242 122.473 121.223 0.013 0.000 2.264 11 L HA 0.769 5.109 4.340 0.000 0.000 0.289 11 L C 0.031 176.939 176.870 0.063 0.000 1.044 11 L CA -0.783 54.093 54.840 0.059 0.000 0.807 11 L CB 1.274 43.388 42.059 0.092 0.000 1.192 11 L HN 1.150 nan 8.230 nan 0.000 0.425 12 V N 2.521 122.480 119.914 0.076 0.000 2.686 12 V HA 0.537 4.657 4.120 0.000 0.000 0.306 12 V C -0.535 175.603 176.094 0.073 0.000 1.065 12 V CA -0.934 61.400 62.300 0.058 0.000 0.894 12 V CB 1.518 33.357 31.823 0.027 0.000 1.004 12 V HN 0.729 nan 8.190 nan 0.000 0.424 13 Q N 3.065 122.900 119.800 0.057 0.000 2.330 13 Q HA 0.302 4.642 4.340 0.000 0.000 0.279 13 Q C -2.395 173.630 176.000 0.041 0.000 1.024 13 Q CA -1.292 54.540 55.803 0.048 0.000 0.900 13 Q CB 0.562 29.319 28.738 0.032 0.000 1.221 13 Q HN 0.534 nan 8.270 nan 0.000 0.396 14 P HA -0.069 nan 4.420 nan 0.000 0.269 14 P C 0.702 178.017 177.300 0.024 0.000 1.211 14 P CA 0.813 63.934 63.100 0.036 0.000 0.781 14 P CB 0.266 31.984 31.700 0.031 0.000 0.877 15 G N 0.150 108.962 108.800 0.021 0.000 2.186 15 G HA2 -0.217 3.743 3.960 0.000 0.000 0.266 15 G HA3 -0.217 3.743 3.960 0.000 0.000 0.266 15 G C 0.729 175.636 174.900 0.012 0.000 0.982 15 G CA 0.324 45.431 45.100 0.012 0.000 0.670 15 G HN 0.889 nan 8.290 nan 0.000 0.533 16 G N -1.108 107.703 108.800 0.018 0.000 2.508 16 G HA2 0.621 4.581 3.960 0.000 0.000 0.278 16 G HA3 0.621 4.581 3.960 0.000 0.000 0.278 16 G C -0.131 174.775 174.900 0.010 0.000 1.389 16 G CA 0.513 45.620 45.100 0.012 0.000 1.050 16 G HN 1.035 nan 8.290 nan 0.000 0.522 17 S N -0.971 114.726 115.700 -0.005 0.000 2.614 17 S HA 0.461 4.931 4.470 0.000 0.000 0.275 17 S C -0.913 173.656 174.600 -0.051 0.000 1.161 17 S CA -0.407 57.782 58.200 -0.018 0.000 0.969 17 S CB 1.356 64.546 63.200 -0.017 0.000 1.059 17 S HN 0.456 nan 8.310 nan 0.000 0.482 18 L N 2.583 123.753 121.223 -0.089 0.000 2.346 18 L HA 0.615 4.955 4.340 0.000 0.000 0.274 18 L C -0.055 176.702 176.870 -0.189 0.000 1.007 18 L CA -0.735 54.020 54.840 -0.142 0.000 0.818 18 L CB 1.920 43.866 42.059 -0.189 0.000 1.284 18 L HN 0.485 nan 8.230 nan 0.000 0.424 19 R N 3.352 123.752 120.500 -0.167 0.000 2.310 19 R HA 0.602 4.942 4.340 0.000 0.000 0.324 19 R C -1.253 174.950 176.300 -0.162 0.000 0.955 19 R CA -0.496 55.499 56.100 -0.174 0.000 0.830 19 R CB 0.989 31.200 30.300 -0.148 0.000 1.154 19 R HN 0.542 nan 8.270 nan 0.000 0.458 20 L N 1.854 122.944 121.223 -0.223 0.000 2.344 20 L HA 0.491 4.832 4.340 0.000 0.000 0.272 20 L C -0.121 176.847 176.870 0.162 0.000 1.035 20 L CA -0.724 54.020 54.840 -0.161 0.000 0.807 20 L CB 2.116 43.868 42.059 -0.512 0.000 1.237 20 L HN 0.572 nan 8.230 nan 0.000 0.442 21 S N 0.745 116.618 115.700 0.288 0.000 2.561 21 S HA 0.360 4.830 4.470 0.000 0.000 0.303 21 S C -1.119 173.675 174.600 0.323 0.000 1.110 21 S CA -0.484 57.931 58.200 0.359 0.000 1.034 21 S CB 1.568 64.916 63.200 0.248 0.000 1.010 21 S HN 0.658 nan 8.310 nan 0.000 0.482 22 c N 4.426 123.135 118.600 0.183 0.000 2.319 22 c HA 0.855 5.426 4.570 0.000 0.000 0.323 22 c C 0.054 174.033 174.090 -0.185 0.000 1.277 22 c CA -0.418 55.887 56.329 -0.040 0.000 1.517 22 c CB -0.880 41.460 42.510 -0.284 0.000 2.206 22 c HN 0.922 nan 8.230 nan 0.000 0.486 23 A N 5.001 127.723 122.820 -0.163 0.000 2.273 23 A HA 0.804 5.124 4.320 0.000 0.000 0.315 23 A C -0.051 177.377 177.584 -0.260 0.000 1.256 23 A CA -0.135 51.755 52.037 -0.244 0.000 0.851 23 A CB 0.646 19.557 19.000 -0.148 0.000 1.172 23 A HN 1.657 nan 8.150 nan 0.000 0.508 24 A N 2.685 125.232 122.820 -0.455 0.000 2.276 24 A HA 0.778 5.098 4.320 0.000 0.000 0.316 24 A C 0.202 177.528 177.584 -0.430 0.000 1.229 24 A CA 0.066 51.855 52.037 -0.412 0.000 0.851 24 A CB 0.383 19.004 19.000 -0.632 0.000 1.165 24 A HN 1.888 nan 8.150 nan 0.000 0.513 25 S N 1.000 116.561 115.700 -0.232 0.000 2.536 25 S HA 0.760 5.230 4.470 0.000 0.000 0.271 25 S C 0.265 174.839 174.600 -0.044 0.000 1.134 25 S CA 0.042 58.127 58.200 -0.191 0.000 0.897 25 S CB 1.364 64.491 63.200 -0.122 0.000 1.094 25 S HN 2.502 nan 8.310 nan 0.000 0.473 26 G N 0.746 109.518 108.800 -0.047 0.000 2.192 26 G HA2 0.021 3.981 3.960 0.000 0.000 0.193 26 G HA3 0.021 3.981 3.960 0.000 0.000 0.193 26 G C -0.317 174.679 174.900 0.160 0.000 0.999 26 G CA 0.146 45.287 45.100 0.067 0.000 0.659 26 G HN 1.955 nan 8.290 nan 0.000 0.503 27 F N -0.985 118.946 119.950 -0.031 0.000 2.741 27 F HA 0.730 5.257 4.527 0.000 0.000 0.313 27 F C -0.243 175.586 175.800 0.047 0.000 1.153 27 F CA -0.800 57.190 58.000 -0.016 0.000 0.931 27 F CB 0.654 39.585 39.000 -0.115 0.000 1.335 27 F HN -0.011 nan 8.300 nan 0.000 0.460 28 T N 3.321 118.022 114.554 0.245 0.000 2.848 28 T HA 0.101 4.451 4.350 0.000 0.000 0.283 28 T C 0.808 175.647 174.700 0.232 0.000 0.919 28 T CA 0.080 62.276 62.100 0.160 0.000 1.071 28 T CB -0.508 68.483 68.868 0.204 0.000 0.912 28 T HN 0.634 nan 8.240 nan 0.000 0.570 29 F N 3.146 122.892 119.950 -0.341 0.000 2.091 29 F HA -0.259 4.268 4.527 0.000 0.000 0.299 29 F C 2.485 178.316 175.800 0.051 0.000 1.103 29 F CA 1.678 59.523 58.000 -0.259 0.000 1.228 29 F CB -0.046 38.720 39.000 -0.391 0.000 0.984 29 F HN 0.571 nan 8.300 nan 0.000 0.477 30 S N 0.357 116.037 115.700 -0.034 0.000 2.500 30 S HA -0.164 4.306 4.470 0.000 0.000 0.239 30 S C 1.741 176.256 174.600 -0.143 0.000 0.989 30 S CA 1.284 59.397 58.200 -0.146 0.000 0.951 30 S CB -0.901 62.267 63.200 -0.053 0.000 0.759 30 S HN 0.523 nan 8.310 nan 0.000 0.523 31 I N -0.707 119.838 120.570 -0.043 0.000 2.339 31 I HA 0.037 4.207 4.170 0.000 0.000 0.245 31 I C 0.459 176.420 176.117 -0.259 0.000 1.096 31 I CA 0.506 61.708 61.300 -0.164 0.000 1.408 31 I CB -0.263 37.566 38.000 -0.286 0.000 1.092 31 I HN 0.218 nan 8.210 nan 0.000 0.423 32 Y N 1.591 121.796 120.300 -0.159 0.000 2.301 32 Y HA 0.274 4.824 4.550 0.000 0.000 0.328 32 Y C -2.166 173.538 175.900 -0.326 0.000 1.242 32 Y CA -2.831 55.150 58.100 -0.197 0.000 1.323 32 Y CB -0.518 37.868 38.460 -0.125 0.000 1.266 32 Y HN -0.123 nan 8.280 nan 0.000 0.527 33 P HA 0.288 nan 4.420 nan 0.000 0.278 33 P C -0.734 176.328 177.300 -0.397 0.000 1.258 33 P CA -0.270 62.578 63.100 -0.420 0.000 0.811 33 P CB 0.781 32.302 31.700 -0.298 0.000 1.063 34 M N 1.000 120.233 119.600 -0.611 0.000 2.550 34 M HA 0.490 4.970 4.480 0.000 0.000 0.292 34 M C -1.008 175.025 176.300 -0.445 0.000 1.221 34 M CA -0.329 54.736 55.300 -0.392 0.000 0.873 34 M CB 1.528 33.969 32.600 -0.265 0.000 1.727 34 M HN 0.229 nan 8.290 nan 0.000 0.459 35 F N -0.328 119.587 119.950 -0.057 0.000 2.577 35 F HA 0.622 5.149 4.527 0.000 0.000 0.318 35 F C -1.027 174.766 175.800 -0.012 0.000 1.065 35 F CA -0.356 57.751 58.000 0.179 0.000 0.929 35 F CB 1.753 40.987 39.000 0.391 0.000 1.237 35 F HN 0.475 nan 8.300 nan 0.000 0.468 36 W N 1.657 123.251 121.300 0.491 0.000 2.606 36 W HA 0.774 5.434 4.660 0.000 0.000 0.332 36 W C -1.285 175.480 176.519 0.410 0.000 1.052 36 W CA -0.721 56.849 57.345 0.374 0.000 1.223 36 W CB 1.731 31.372 29.460 0.303 0.000 1.383 36 W HN 0.129 nan 8.180 nan 0.000 0.524 37 V N 3.160 123.400 119.914 0.544 0.000 2.962 37 V HA 0.666 4.787 4.120 0.000 0.000 0.313 37 V C -0.336 175.976 176.094 0.364 0.000 1.099 37 V CA -1.431 61.098 62.300 0.382 0.000 0.971 37 V CB 2.027 33.936 31.823 0.143 0.000 1.028 37 V HN 0.604 nan 8.190 nan 0.000 0.430 38 R N 2.095 122.703 120.500 0.179 0.000 2.837 38 R HA 0.815 5.155 4.340 0.000 0.000 0.271 38 R C -1.295 175.053 176.300 0.080 0.000 0.993 38 R CA -0.917 55.167 56.100 -0.026 0.000 0.931 38 R CB 2.433 32.402 30.300 -0.553 0.000 1.206 38 R HN 0.653 nan 8.270 nan 0.000 0.474 39 Q N 1.292 121.145 119.800 0.088 0.000 2.292 39 Q HA 0.507 4.848 4.340 0.000 0.000 0.270 39 Q C -1.103 174.929 176.000 0.054 0.000 1.024 39 Q CA -0.663 55.207 55.803 0.112 0.000 0.768 39 Q CB 2.373 31.243 28.738 0.220 0.000 1.250 39 Q HN 0.841 nan 8.270 nan 0.000 0.447 40 A N 4.438 127.286 122.820 0.046 0.000 2.366 40 A HA 0.438 4.758 4.320 0.000 0.000 0.250 40 A C -2.179 175.446 177.584 0.068 0.000 1.099 40 A CA -0.994 51.074 52.037 0.051 0.000 0.794 40 A CB -0.303 18.730 19.000 0.056 0.000 1.056 40 A HN 0.588 nan 8.150 nan 0.000 0.499 41 P HA 0.140 nan 4.420 nan 0.000 0.260 41 P C 0.907 178.256 177.300 0.081 0.000 1.207 41 P CA 1.648 64.801 63.100 0.088 0.000 0.780 41 P CB 0.190 31.959 31.700 0.114 0.000 0.789 42 G N 3.595 112.439 108.800 0.074 0.000 2.299 42 G HA2 -0.263 3.697 3.960 0.000 0.000 0.237 42 G HA3 -0.263 3.697 3.960 0.000 0.000 0.237 42 G C 0.388 175.320 174.900 0.052 0.000 1.027 42 G CA 0.305 45.443 45.100 0.064 0.000 0.619 42 G HN 0.526 nan 8.290 nan 0.000 0.513 43 K N 0.524 120.957 120.400 0.054 0.000 2.836 43 K HA 0.600 4.921 4.320 0.000 0.000 0.300 43 K C 1.384 178.008 176.600 0.040 0.000 1.004 43 K CA -0.349 55.965 56.287 0.045 0.000 1.140 43 K CB 0.022 32.551 32.500 0.048 0.000 1.458 43 K HN 0.364 nan 8.250 nan 0.000 0.550 44 G N 0.124 108.947 108.800 0.038 0.000 2.588 44 G HA2 0.323 4.283 3.960 0.000 0.000 0.278 44 G HA3 0.323 4.283 3.960 0.000 0.000 0.278 44 G C -0.576 174.351 174.900 0.045 0.000 1.307 44 G CA -0.679 44.441 45.100 0.034 0.000 1.016 44 G HN 0.240 nan 8.290 nan 0.000 0.503 45 L N -0.378 120.870 121.223 0.042 0.000 2.343 45 L HA 0.564 4.904 4.340 0.000 0.000 0.275 45 L C 0.105 177.039 176.870 0.105 0.000 1.056 45 L CA -0.422 54.455 54.840 0.062 0.000 0.804 45 L CB 1.704 43.777 42.059 0.023 0.000 1.203 45 L HN 0.604 nan 8.230 nan 0.000 0.440 46 E N 2.095 122.379 120.200 0.139 0.000 2.307 46 E HA 0.091 4.441 4.350 0.000 0.000 0.280 46 E C -1.644 175.113 176.600 0.263 0.000 0.900 46 E CA -0.738 55.776 56.400 0.190 0.000 0.790 46 E CB 1.329 31.108 29.700 0.132 0.000 1.261 46 E HN 0.492 nan 8.360 nan 0.000 0.405 47 W N 6.121 127.532 121.300 0.185 0.000 2.181 47 W HA 0.235 4.895 4.660 0.000 0.000 0.335 47 W C -0.515 176.207 176.519 0.339 0.000 1.310 47 W CA 0.118 57.632 57.345 0.281 0.000 1.226 47 W CB 0.887 30.556 29.460 0.349 0.000 1.155 47 W HN 0.335 nan 8.180 nan 0.000 0.565 48 V N 3.145 122.866 119.914 -0.321 0.000 2.840 48 V HA 0.216 4.336 4.120 0.000 0.000 0.234 48 V C 0.504 176.349 176.094 -0.414 0.000 1.159 48 V CA 1.067 63.197 62.300 -0.283 0.000 1.194 48 V CB -0.112 31.857 31.823 0.243 0.000 0.971 48 V HN 0.686 nan 8.190 nan 0.000 0.494 49 S N -1.897 113.900 115.700 0.162 0.000 2.565 49 S HA 0.572 5.042 4.470 0.000 0.000 0.269 49 S C -1.809 173.266 174.600 0.793 0.000 1.153 49 S CA -0.692 57.798 58.200 0.483 0.000 0.835 49 S CB 2.194 65.565 63.200 0.285 0.000 1.122 49 S HN 0.352 nan 8.310 nan 0.000 0.462 50 W N 1.854 123.361 121.300 0.346 0.000 2.820 50 W HA 0.859 5.519 4.660 0.000 0.000 0.350 50 W C -1.603 174.823 176.519 -0.156 0.000 1.116 50 W CA -1.094 56.224 57.345 -0.046 0.000 1.146 50 W CB 1.301 30.730 29.460 -0.052 0.000 1.433 50 W HN 0.895 nan 8.180 nan 0.000 0.561 51 I N 3.794 123.425 120.570 -1.564 0.000 2.685 51 I HA 0.426 4.596 4.170 0.000 0.000 0.289 51 I C 0.263 175.350 176.117 -1.718 0.000 1.292 51 I CA -0.638 59.857 61.300 -1.341 0.000 1.050 51 I CB 1.063 38.711 38.000 -0.588 0.000 1.301 51 I HN 0.639 nan 8.210 nan 0.000 0.425 52 G N 6.742 114.633 108.800 -1.516 0.000 2.614 52 G HA2 0.240 4.200 3.960 0.000 0.000 0.239 52 G HA3 0.240 4.200 3.960 0.000 0.000 0.239 52 G C -2.116 172.467 174.900 -0.527 0.000 1.240 52 G CA -0.694 43.893 45.100 -0.856 0.000 0.842 52 G HN 0.486 nan 8.290 nan 0.000 0.584 53 P HA -0.235 nan 4.420 nan 0.000 0.213 53 P C 2.475 179.606 177.300 -0.282 0.000 1.176 53 P CA 2.637 65.541 63.100 -0.327 0.000 0.919 53 P CB -0.040 31.518 31.700 -0.238 0.000 0.791 54 S N -1.726 113.856 115.700 -0.197 0.000 2.387 54 S HA -0.078 4.392 4.470 0.000 0.000 0.230 54 S C 1.752 176.272 174.600 -0.134 0.000 1.035 54 S CA 1.803 59.919 58.200 -0.139 0.000 1.014 54 S CB -1.409 61.736 63.200 -0.092 0.000 0.836 54 S HN 0.392 nan 8.310 nan 0.000 0.466 55 G N -0.729 107.972 108.800 -0.165 0.000 2.205 55 G HA2 -0.030 3.931 3.960 0.000 0.000 0.180 55 G HA3 -0.030 3.931 3.960 0.000 0.000 0.180 55 G C 0.678 175.524 174.900 -0.090 0.000 1.004 55 G CA 0.030 45.052 45.100 -0.131 0.000 0.670 55 G HN 1.094 nan 8.290 nan 0.000 0.496 56 G N 0.259 109.007 108.800 -0.087 0.000 3.042 56 G HA2 0.516 4.476 3.960 0.000 0.000 0.212 56 G HA3 0.516 4.476 3.960 0.000 0.000 0.212 56 G C 0.598 175.493 174.900 -0.008 0.000 1.166 56 G CA 0.833 45.913 45.100 -0.033 0.000 0.767 56 G HN 1.500 nan 8.290 nan 0.000 0.546 57 I N -1.323 119.223 120.570 -0.040 0.000 2.607 57 I HA 0.655 4.825 4.170 0.000 0.000 0.290 57 I C -0.698 175.402 176.117 -0.029 0.000 1.129 57 I CA -0.927 60.393 61.300 0.034 0.000 1.042 57 I CB 2.285 40.372 38.000 0.145 0.000 1.242 57 I HN -0.068 nan 8.210 nan 0.000 0.421 58 T N 2.002 116.587 114.554 0.052 0.000 2.912 58 T HA 0.675 5.025 4.350 0.000 0.000 0.288 58 T C -0.546 174.203 174.700 0.083 0.000 1.030 58 T CA -0.889 61.196 62.100 -0.024 0.000 1.020 58 T CB 2.146 70.976 68.868 -0.063 0.000 1.056 58 T HN 0.777 nan 8.240 nan 0.000 0.480 59 K N 1.073 121.497 120.400 0.040 0.000 2.464 59 K HA 0.594 4.914 4.320 0.000 0.000 0.253 59 K C -1.654 174.983 176.600 0.062 0.000 0.933 59 K CA -0.771 55.647 56.287 0.219 0.000 0.801 59 K CB 2.180 34.984 32.500 0.508 0.000 1.271 59 K HN 0.665 nan 8.250 nan 0.000 0.430 60 Y N -0.309 120.273 120.300 0.470 0.000 2.634 60 Y HA 0.646 5.196 4.550 0.000 0.000 0.340 60 Y C -0.082 175.877 175.900 0.099 0.000 1.058 60 Y CA -1.139 57.110 58.100 0.249 0.000 1.081 60 Y CB 1.827 40.385 38.460 0.165 0.000 1.295 60 Y HN 0.617 nan 8.280 nan 0.000 0.487 61 A N 0.194 122.922 122.820 -0.154 0.000 2.281 61 A HA 0.404 4.724 4.320 0.000 0.000 0.329 61 A C 0.299 177.878 177.584 -0.007 0.000 1.122 61 A CA -0.536 51.358 52.037 -0.238 0.000 0.850 61 A CB 0.361 18.959 19.000 -0.670 0.000 1.207 61 A HN 0.843 nan 8.150 nan 0.000 0.495 62 D N 0.903 121.334 120.400 0.052 0.000 2.087 62 D HA -0.163 4.477 4.640 0.000 0.000 0.192 62 D C 2.102 178.390 176.300 -0.020 0.000 0.993 62 D CA 2.286 56.310 54.000 0.041 0.000 0.828 62 D CB -0.652 40.184 40.800 0.059 0.000 0.968 62 D HN 0.638 nan 8.370 nan 0.000 0.448 63 S N -0.417 115.265 115.700 -0.031 0.000 2.571 63 S HA -0.040 4.430 4.470 0.000 0.000 0.245 63 S C 1.605 176.107 174.600 -0.163 0.000 0.976 63 S CA 0.366 58.526 58.200 -0.067 0.000 0.954 63 S CB 0.039 63.221 63.200 -0.030 0.000 0.756 63 S HN 0.119 nan 8.310 nan 0.000 0.535 64 V N 0.043 119.849 119.914 -0.181 0.000 3.161 64 V HA 0.133 4.253 4.120 0.000 0.000 0.228 64 V C 0.802 176.722 176.094 -0.289 0.000 1.415 64 V CA 0.156 62.263 62.300 -0.321 0.000 1.285 64 V CB 0.237 32.018 31.823 -0.071 0.000 1.100 64 V HN 0.523 nan 8.190 nan 0.000 0.478 65 K N 1.702 122.026 120.400 -0.125 0.000 2.508 65 K HA 0.076 4.396 4.320 0.000 0.000 0.273 65 K C 1.163 177.641 176.600 -0.202 0.000 0.964 65 K CA 1.244 57.443 56.287 -0.147 0.000 0.948 65 K CB -0.260 32.230 32.500 -0.017 0.000 0.917 65 K HN 0.827 nan 8.250 nan 0.000 0.512 66 G N 2.660 111.324 108.800 -0.225 0.000 2.377 66 G HA2 -0.385 3.575 3.960 0.000 0.000 0.250 66 G HA3 -0.385 3.575 3.960 0.000 0.000 0.250 66 G C 1.173 175.985 174.900 -0.147 0.000 1.039 66 G CA 0.694 45.701 45.100 -0.154 0.000 0.625 66 G HN 0.693 nan 8.290 nan 0.000 0.526 67 R N -0.739 119.647 120.500 -0.189 0.000 2.142 67 R HA 0.410 4.750 4.340 0.000 0.000 0.204 67 R C 0.899 177.227 176.300 0.047 0.000 1.059 67 R CA 0.123 56.138 56.100 -0.141 0.000 1.055 67 R CB 0.246 30.370 30.300 -0.292 0.000 0.976 67 R HN 0.371 nan 8.270 nan 0.000 0.483 68 F N 1.469 121.308 119.950 -0.184 0.000 2.399 68 F HA 0.361 4.888 4.527 0.000 0.000 0.334 68 F C 0.032 175.650 175.800 -0.305 0.000 1.097 68 F CA -0.749 57.155 58.000 -0.159 0.000 1.076 68 F CB 2.121 41.102 39.000 -0.032 0.000 1.162 68 F HN -0.179 nan 8.300 nan 0.000 0.495 69 T N 4.011 118.642 114.554 0.129 0.000 2.991 69 T HA 0.347 4.697 4.350 0.000 0.000 0.303 69 T C -0.796 174.111 174.700 0.345 0.000 1.015 69 T CA -0.469 61.766 62.100 0.224 0.000 1.007 69 T CB 1.964 70.887 68.868 0.092 0.000 1.034 69 T HN 0.438 nan 8.240 nan 0.000 0.446 70 I N 3.314 124.200 120.570 0.527 0.000 2.428 70 I HA 0.714 4.885 4.170 0.000 0.000 0.296 70 I C 0.168 176.434 176.117 0.249 0.000 0.985 70 I CA 0.142 61.636 61.300 0.323 0.000 1.260 70 I CB 0.892 39.066 38.000 0.291 0.000 1.389 70 I HN 0.854 nan 8.210 nan 0.000 0.484 71 S N 6.907 122.762 115.700 0.258 0.000 2.819 71 S HA 0.701 5.171 4.470 0.000 0.000 0.299 71 S C -0.793 173.946 174.600 0.232 0.000 1.192 71 S CA -0.933 57.403 58.200 0.225 0.000 0.847 71 S CB 1.944 65.286 63.200 0.237 0.000 1.224 71 S HN 0.794 nan 8.310 nan 0.000 0.537 72 R N 0.446 121.078 120.500 0.220 0.000 2.725 72 R HA 0.252 4.592 4.340 0.000 0.000 0.276 72 R C -2.503 173.895 176.300 0.162 0.000 1.189 72 R CA -0.148 56.033 56.100 0.134 0.000 1.083 72 R CB 1.344 31.660 30.300 0.028 0.000 1.262 72 R HN 0.857 nan 8.270 nan 0.000 0.415 73 D N 3.349 123.850 120.400 0.169 0.000 2.412 73 D HA 0.115 4.755 4.640 0.000 0.000 0.224 73 D C -0.126 176.262 176.300 0.148 0.000 1.093 73 D CA -0.297 53.798 54.000 0.159 0.000 0.850 73 D CB 1.094 42.019 40.800 0.208 0.000 1.046 73 D HN 0.481 nan 8.370 nan 0.000 0.507 74 N N 1.414 120.198 118.700 0.139 0.000 2.270 74 N HA -0.111 4.629 4.740 0.000 0.000 0.181 74 N C 1.607 177.185 175.510 0.112 0.000 1.016 74 N CA 0.615 53.772 53.050 0.179 0.000 0.870 74 N CB 0.176 38.701 38.487 0.064 0.000 0.979 74 N HN 0.341 nan 8.380 nan 0.000 0.431 75 S N 0.487 116.223 115.700 0.061 0.000 2.399 75 S HA -0.091 4.379 4.470 0.000 0.000 0.231 75 S C 1.777 176.377 174.600 -0.000 0.000 1.022 75 S CA 1.027 59.243 58.200 0.027 0.000 0.983 75 S CB 0.073 63.289 63.200 0.026 0.000 0.803 75 S HN 0.356 nan 8.310 nan 0.000 0.480 76 K N 0.545 120.941 120.400 -0.007 0.000 2.361 76 K HA 0.135 4.455 4.320 0.000 0.000 0.194 76 K C -0.608 175.895 176.600 -0.163 0.000 1.032 76 K CA 0.156 56.411 56.287 -0.053 0.000 1.048 76 K CB 0.216 32.711 32.500 -0.008 0.000 0.842 76 K HN 0.096 nan 8.250 nan 0.000 0.526 77 N N 1.273 119.850 118.700 -0.206 0.000 2.791 77 N HA -0.107 4.634 4.740 0.000 0.000 0.250 77 N C -1.909 172.987 175.510 -1.025 0.000 1.082 77 N CA 1.380 54.082 53.050 -0.579 0.000 0.680 77 N CB -1.496 36.690 38.487 -0.502 0.000 0.918 77 N HN 0.335 nan 8.380 nan 0.000 0.555 78 T N -1.666 112.423 114.554 -0.774 0.000 3.071 78 T HA 0.513 4.863 4.350 0.000 0.000 0.311 78 T C -0.317 174.019 174.700 -0.606 0.000 1.042 78 T CA -0.770 60.930 62.100 -0.667 0.000 1.028 78 T CB 2.219 70.804 68.868 -0.472 0.000 1.068 78 T HN 0.172 nan 8.240 nan 0.000 0.451 79 L N 3.358 124.339 121.223 -0.404 0.000 2.350 79 L HA 0.608 4.948 4.340 0.000 0.000 0.275 79 L C -1.388 175.402 176.870 -0.134 0.000 1.099 79 L CA -0.465 54.281 54.840 -0.157 0.000 0.808 79 L CB 0.237 42.274 42.059 -0.036 0.000 1.149 79 L HN 0.714 nan 8.230 nan 0.000 0.442 80 Y N 4.867 125.394 120.300 0.378 0.000 2.409 80 Y HA 0.571 5.121 4.550 0.000 0.000 0.343 80 Y C -0.675 175.375 175.900 0.250 0.000 0.973 80 Y CA -1.047 57.236 58.100 0.306 0.000 1.064 80 Y CB 1.913 40.450 38.460 0.127 0.000 1.207 80 Y HN 0.441 nan 8.280 nan 0.000 0.452 81 L N 3.684 124.902 121.223 -0.009 0.000 2.305 81 L HA 0.491 4.831 4.340 0.000 0.000 0.284 81 L C -0.921 175.736 176.870 -0.355 0.000 1.013 81 L CA -0.644 53.898 54.840 -0.498 0.000 0.819 81 L CB 1.408 42.585 42.059 -1.470 0.000 1.227 81 L HN 0.637 nan 8.230 nan 0.000 0.417 82 Q N 5.292 124.959 119.800 -0.220 0.000 2.325 82 Q HA 0.592 4.932 4.340 0.000 0.000 0.262 82 Q C -1.545 174.337 176.000 -0.196 0.000 0.968 82 Q CA 0.026 55.725 55.803 -0.174 0.000 0.877 82 Q CB 1.353 30.051 28.738 -0.066 0.000 1.253 82 Q HN 0.703 nan 8.270 nan 0.000 0.448 83 M N 4.066 123.537 119.600 -0.216 0.000 2.125 83 M HA 0.483 4.963 4.480 0.000 0.000 0.321 83 M C -1.033 175.318 176.300 0.084 0.000 0.983 83 M CA -0.726 54.501 55.300 -0.122 0.000 0.934 83 M CB 1.472 33.845 32.600 -0.378 0.000 1.542 83 M HN 0.512 nan 8.290 nan 0.000 0.424 84 N N 1.301 120.131 118.700 0.217 0.000 2.269 84 N HA 0.369 5.109 4.740 0.000 0.000 0.304 84 N C -0.496 175.057 175.510 0.071 0.000 1.072 84 N CA -0.168 52.939 53.050 0.095 0.000 0.802 84 N CB 1.925 40.438 38.487 0.043 0.000 1.348 84 N HN 0.749 nan 8.380 nan 0.000 0.484 85 S N -0.126 115.595 115.700 0.033 0.000 3.572 85 S HA -0.223 4.247 4.470 0.000 0.000 0.394 85 S C -0.550 174.057 174.600 0.013 0.000 0.923 85 S CA 0.073 58.278 58.200 0.008 0.000 1.291 85 S CB -2.302 60.886 63.200 -0.020 0.000 0.914 85 S HN 0.443 nan 8.310 nan 0.000 0.545 86 L N 1.677 122.930 121.223 0.051 0.000 2.313 86 L HA 0.536 4.876 4.340 0.000 0.000 0.282 86 L C 1.155 178.055 176.870 0.050 0.000 1.092 86 L CA -0.112 54.775 54.840 0.077 0.000 0.831 86 L CB 0.407 42.539 42.059 0.121 0.000 1.159 86 L HN 0.411 nan 8.230 nan 0.000 0.442 87 R N 1.727 122.248 120.500 0.036 0.000 2.738 87 R HA 0.225 4.566 4.340 0.000 0.000 0.268 87 R C 1.332 177.671 176.300 0.065 0.000 1.062 87 R CA 0.600 56.721 56.100 0.035 0.000 1.158 87 R CB 0.482 30.792 30.300 0.016 0.000 1.046 87 R HN 0.793 nan 8.270 nan 0.000 0.493 88 A N 2.138 124.992 122.820 0.058 0.000 1.948 88 A HA -0.190 4.130 4.320 0.000 0.000 0.220 88 A C 1.417 179.055 177.584 0.089 0.000 1.177 88 A CA 1.925 54.006 52.037 0.074 0.000 0.636 88 A CB -0.571 18.463 19.000 0.057 0.000 0.815 88 A HN 0.821 nan 8.150 nan 0.000 0.449 89 E N -0.219 120.026 120.200 0.073 0.000 2.416 89 E HA -0.067 4.284 4.350 0.000 0.000 0.189 89 E C -0.286 176.379 176.600 0.108 0.000 1.091 89 E CA 0.449 56.897 56.400 0.080 0.000 0.889 89 E CB -0.296 29.437 29.700 0.055 0.000 1.015 89 E HN 0.464 nan 8.360 nan 0.000 0.479 90 D N 1.015 121.500 120.400 0.143 0.000 2.350 90 D HA 0.019 4.659 4.640 0.000 0.000 0.213 90 D C -0.061 176.416 176.300 0.296 0.000 1.031 90 D CA 0.298 54.443 54.000 0.241 0.000 0.861 90 D CB 0.263 41.227 40.800 0.274 0.000 0.926 90 D HN 0.088 nan 8.370 nan 0.000 0.520 91 T N 1.204 115.883 114.554 0.209 0.000 2.940 91 T HA 0.429 4.779 4.350 0.000 0.000 0.309 91 T C 0.219 175.028 174.700 0.182 0.000 1.056 91 T CA 0.223 62.446 62.100 0.204 0.000 1.137 91 T CB 0.960 69.925 68.868 0.161 0.000 0.976 91 T HN 0.210 nan 8.240 nan 0.000 0.547 92 A N 1.972 124.908 122.820 0.193 0.000 2.529 92 A HA 0.519 4.839 4.320 0.000 0.000 0.300 92 A C 0.018 177.665 177.584 0.105 0.000 0.942 92 A CA -0.652 51.427 52.037 0.070 0.000 0.614 92 A CB -0.039 18.877 19.000 -0.140 0.000 1.367 92 A HN 0.944 nan 8.150 nan 0.000 0.443 93 T N -0.443 114.118 114.554 0.011 0.000 2.869 93 T HA 0.643 4.993 4.350 0.000 0.000 0.295 93 T C -0.788 173.814 174.700 -0.164 0.000 0.987 93 T CA 0.199 62.269 62.100 -0.049 0.000 1.109 93 T CB 0.131 68.904 68.868 -0.157 0.000 0.932 93 T HN 0.703 nan 8.240 nan 0.000 0.518 94 Y N 2.511 122.718 120.300 -0.156 0.000 2.341 94 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 94 Y C -0.634 175.292 175.900 0.044 0.000 0.965 94 Y CA -1.028 57.108 58.100 0.061 0.000 1.108 94 Y CB 1.421 39.942 38.460 0.103 0.000 1.180 94 Y HN 0.653 nan 8.280 nan 0.000 0.458 95 Y N 1.636 122.220 120.300 0.473 0.000 2.446 95 Y HA 0.581 5.131 4.550 0.000 0.000 0.338 95 Y C 0.335 176.339 175.900 0.173 0.000 1.055 95 Y CA -1.555 56.748 58.100 0.340 0.000 1.101 95 Y CB 1.065 39.761 38.460 0.394 0.000 1.221 95 Y HN 0.678 nan 8.280 nan 0.000 0.460 96 c N -0.597 117.981 118.600 -0.036 0.000 2.335 96 c HA 0.963 5.534 4.570 0.000 0.000 0.363 96 c C 0.966 174.904 174.090 -0.253 0.000 1.198 96 c CA 0.165 56.219 56.329 -0.458 0.000 2.279 96 c CB 0.799 42.767 42.510 -0.904 0.000 2.334 96 c HN 1.033 nan 8.230 nan 0.000 0.559 97 A N 0.170 122.841 122.820 -0.249 0.000 1.853 97 A HA 0.618 4.938 4.320 0.000 0.000 0.204 97 A C 0.620 178.115 177.584 -0.149 0.000 1.724 97 A CA 0.517 52.369 52.037 -0.309 0.000 1.105 97 A CB -0.355 18.339 19.000 -0.509 0.000 1.101 97 A HN 1.287 nan 8.150 nan 0.000 0.495 98 R N 0.679 121.167 120.500 -0.020 0.000 1.234 98 R HA -0.120 4.220 4.340 0.000 0.000 0.419 98 R C -0.753 175.539 176.300 -0.013 0.000 1.334 98 R CA 0.821 56.886 56.100 -0.059 0.000 1.106 98 R CB -0.936 29.235 30.300 -0.216 0.000 3.296 98 R HN 0.819 nan 8.270 nan 0.000 0.499 99 E N 3.876 124.069 120.200 -0.011 0.000 2.331 99 E HA 0.489 4.839 4.350 0.000 0.000 0.272 99 E C 0.787 177.254 176.600 -0.222 0.000 1.036 99 E CA -0.391 55.935 56.400 -0.124 0.000 0.864 99 E CB 1.134 30.748 29.700 -0.144 0.000 1.035 99 E HN 0.609 nan 8.360 nan 0.000 0.408 100 G N 1.259 109.781 108.800 -0.463 0.000 2.529 100 G HA2 -0.096 3.864 3.960 0.000 0.000 0.277 100 G HA3 -0.096 3.864 3.960 0.000 0.000 0.277 100 G C 0.453 175.098 174.900 -0.424 0.000 1.383 100 G CA -0.114 44.706 45.100 -0.467 0.000 1.050 100 G HN 0.749 nan 8.290 nan 0.000 0.526 101 H N 0.138 119.060 119.070 -0.246 0.000 4.194 101 H HA -0.109 4.447 4.556 0.000 0.000 0.286 101 H C 0.965 176.222 175.328 -0.119 0.000 0.941 101 H CA 1.717 57.722 56.048 -0.073 0.000 0.937 101 H CB -0.100 29.714 29.762 0.086 0.000 2.000 101 H HN 0.351 nan 8.280 nan 0.000 1.332 102 N N 1.619 120.467 118.700 0.248 0.000 2.453 102 N HA 0.100 4.840 4.740 0.000 0.000 0.270 102 N C -1.024 174.542 175.510 0.094 0.000 1.195 102 N CA 0.203 53.331 53.050 0.130 0.000 0.902 102 N CB 0.120 38.649 38.487 0.070 0.000 1.186 102 N HN 0.506 nan 8.380 nan 0.000 0.510 103 D N -2.858 117.578 120.400 0.060 0.000 2.827 103 D HA -0.050 4.590 4.640 0.000 0.000 0.336 103 D C -0.641 175.693 176.300 0.056 0.000 1.374 103 D CA -0.578 53.517 54.000 0.158 0.000 0.794 103 D CB -0.029 40.924 40.800 0.255 0.000 1.364 103 D HN -0.067 nan 8.370 nan 0.000 0.464 104 W N 1.745 122.928 121.300 -0.194 0.000 1.113 104 W HA 0.144 4.804 4.660 0.000 0.000 0.544 104 W C -0.476 175.810 176.519 -0.389 0.000 0.576 104 W CA -0.244 56.921 57.345 -0.300 0.000 2.557 104 W CB -0.529 28.733 29.460 -0.330 0.000 1.173 104 W HN 0.178 nan 8.180 nan 0.000 0.190 105 Y N -0.956 119.186 120.300 -0.262 0.000 2.587 105 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 105 Y C -1.110 174.546 175.900 -0.408 0.000 1.065 105 Y CA -2.233 55.693 58.100 -0.290 0.000 1.126 105 Y CB 0.413 38.873 38.460 -0.001 0.000 1.279 105 Y HN -0.082 nan 8.280 nan 0.000 0.489 106 F N 1.783 121.747 119.950 0.023 0.000 2.382 106 F HA 0.268 4.796 4.527 0.000 0.000 0.361 106 F C 0.188 176.019 175.800 0.051 0.000 1.109 106 F CA -1.601 56.297 58.000 -0.170 0.000 1.031 106 F CB 1.061 39.730 39.000 -0.553 0.000 1.234 106 F HN 0.661 nan 8.300 nan 0.000 0.445 107 D N 1.368 121.847 120.400 0.131 0.000 2.339 107 D HA 0.104 4.744 4.640 0.000 0.000 0.217 107 D C -0.089 176.292 176.300 0.135 0.000 1.050 107 D CA 0.438 54.553 54.000 0.193 0.000 0.856 107 D CB 0.587 41.468 40.800 0.135 0.000 0.922 107 D HN 0.360 nan 8.370 nan 0.000 0.518 108 L N 0.037 121.275 121.223 0.026 0.000 2.464 108 L HA 0.501 4.842 4.340 0.000 0.000 0.266 108 L C -1.944 174.916 176.870 -0.017 0.000 0.965 108 L CA -0.511 54.351 54.840 0.036 0.000 0.833 108 L CB 2.069 44.043 42.059 -0.143 0.000 1.296 108 L HN -0.150 nan 8.230 nan 0.000 0.405 109 W N 2.632 123.933 121.300 0.002 0.000 2.799 109 W HA 0.790 5.450 4.660 0.000 0.000 0.349 109 W C 0.546 177.095 176.519 0.051 0.000 1.100 109 W CA -0.420 56.939 57.345 0.024 0.000 1.174 109 W CB 1.841 31.290 29.460 -0.018 0.000 1.427 109 W HN 0.666 nan 8.180 nan 0.000 0.547 110 G N 1.045 110.037 108.800 0.321 0.000 2.537 110 G HA2 0.330 4.290 3.960 0.000 0.000 0.297 110 G HA3 0.330 4.290 3.960 0.000 0.000 0.297 110 G C 0.780 175.866 174.900 0.309 0.000 1.310 110 G CA -0.602 44.636 45.100 0.231 0.000 1.027 110 G HN 0.528 nan 8.290 nan 0.000 0.505 111 R N -0.563 120.058 120.500 0.202 0.000 2.127 111 R HA 0.278 4.618 4.340 0.000 0.000 0.217 111 R C 0.754 177.146 176.300 0.153 0.000 1.074 111 R CA 1.123 57.333 56.100 0.183 0.000 0.991 111 R CB -0.736 29.625 30.300 0.102 0.000 0.895 111 R HN 1.758 nan 8.270 nan 0.000 0.450 112 G N 0.677 109.520 108.800 0.072 0.000 2.674 112 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 112 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 112 G C -0.758 174.112 174.900 -0.050 0.000 1.195 112 G CA -0.342 44.672 45.100 -0.143 0.000 0.776 112 G HN 0.452 nan 8.290 nan 0.000 0.654 113 T N -0.913 113.632 114.554 -0.014 0.000 2.841 113 T HA 0.683 5.033 4.350 0.000 0.000 0.283 113 T C -0.151 174.564 174.700 0.025 0.000 1.000 113 T CA -0.751 61.358 62.100 0.015 0.000 0.977 113 T CB 2.226 71.120 68.868 0.043 0.000 0.979 113 T HN 1.630 nan 8.240 nan 0.000 0.446 114 L N 3.253 124.482 121.223 0.010 0.000 2.305 114 L HA 0.680 5.020 4.340 0.000 0.000 0.281 114 L C -0.898 176.003 176.870 0.053 0.000 1.085 114 L CA -0.335 54.528 54.840 0.038 0.000 0.813 114 L CB 0.921 42.979 42.059 -0.001 0.000 1.157 114 L HN 0.633 nan 8.230 nan 0.000 0.436 115 V N 4.323 124.312 119.914 0.124 0.000 2.384 115 V HA 0.449 4.569 4.120 0.000 0.000 0.287 115 V C -0.098 176.064 176.094 0.113 0.000 1.020 115 V CA -0.416 61.935 62.300 0.085 0.000 0.850 115 V CB 1.560 33.419 31.823 0.061 0.000 0.987 115 V HN 0.856 nan 8.190 nan 0.000 0.436 116 T N 4.663 119.264 114.554 0.078 0.000 2.893 116 T HA 0.373 4.723 4.350 0.000 0.000 0.324 116 T C -0.252 174.533 174.700 0.142 0.000 1.082 116 T CA -0.276 61.889 62.100 0.109 0.000 0.983 116 T CB 1.075 69.974 68.868 0.053 0.000 1.005 116 T HN 0.310 nan 8.240 nan 0.000 0.475 117 V N 3.617 123.624 119.914 0.156 0.000 2.320 117 V HA 0.692 4.812 4.120 0.000 0.000 0.265 117 V C 0.236 176.422 176.094 0.154 0.000 1.048 117 V CA -0.234 62.150 62.300 0.139 0.000 0.865 117 V CB 0.644 32.541 31.823 0.123 0.000 1.043 117 V HN 0.871 nan 8.190 nan 0.000 0.474 118 S N 2.743 118.538 115.700 0.159 0.000 2.552 118 S HA 0.332 4.802 4.470 0.000 0.000 0.272 118 S C 0.909 175.547 174.600 0.063 0.000 1.150 118 S CA -0.020 58.250 58.200 0.117 0.000 0.849 118 S CB 2.139 65.434 63.200 0.158 0.000 1.113 118 S HN 0.557 nan 8.310 nan 0.000 0.458 119 S N 2.029 117.729 115.700 0.001 0.000 2.382 119 S HA 0.096 4.566 4.470 0.000 0.000 0.228 119 S C 1.221 175.783 174.600 -0.063 0.000 1.027 119 S CA 0.894 59.081 58.200 -0.022 0.000 0.991 119 S CB -0.699 62.478 63.200 -0.038 0.000 0.823 119 S HN 1.185 nan 8.310 nan 0.000 0.469 120 A N 2.526 125.243 122.820 -0.171 0.000 2.587 120 A HA 0.311 4.631 4.320 0.000 0.000 0.233 120 A C 0.702 178.177 177.584 -0.181 0.000 1.049 120 A CA 0.012 51.841 52.037 -0.346 0.000 0.754 120 A CB -0.042 18.426 19.000 -0.887 0.000 0.977 120 A HN 0.486 nan 8.150 nan 0.000 0.509 121 S N 1.301 116.936 115.700 -0.108 0.000 2.565 121 S HA 0.546 5.016 4.470 0.000 0.000 0.290 121 S C 0.227 174.938 174.600 0.186 0.000 1.150 121 S CA 0.054 58.288 58.200 0.056 0.000 1.058 121 S CB 1.304 64.523 63.200 0.032 0.000 1.032 121 S HN 1.335 nan 8.310 nan 0.000 0.510 122 T N 1.297 116.002 114.554 0.252 0.000 2.871 122 T HA 0.156 4.506 4.350 0.000 0.000 0.296 122 T C -0.394 174.452 174.700 0.243 0.000 0.998 122 T CA 0.169 62.453 62.100 0.307 0.000 1.162 122 T CB -0.547 68.453 68.868 0.219 0.000 0.947 122 T HN 0.738 nan 8.240 nan 0.000 0.536 123 K N 3.526 124.099 120.400 0.290 0.000 2.513 123 K HA 0.545 4.865 4.320 0.000 0.000 0.251 123 K C 0.120 176.773 176.600 0.088 0.000 0.939 123 K CA -0.851 55.540 56.287 0.174 0.000 0.793 123 K CB 1.547 34.134 32.500 0.145 0.000 1.241 123 K HN 0.797 nan 8.250 nan 0.000 0.431 124 G N 4.166 112.976 108.800 0.017 0.000 2.442 124 G HA2 0.278 4.238 3.960 0.000 0.000 0.249 124 G HA3 0.278 4.238 3.960 0.000 0.000 0.249 124 G C -2.354 172.481 174.900 -0.109 0.000 1.263 124 G CA -0.848 44.177 45.100 -0.124 0.000 0.846 124 G HN 0.397 nan 8.290 nan 0.000 0.555 125 P HA 0.240 nan 4.420 nan 0.000 0.276 125 P C -0.247 176.975 177.300 -0.130 0.000 1.252 125 P CA -0.395 62.667 63.100 -0.064 0.000 0.802 125 P CB 1.515 33.170 31.700 -0.075 0.000 1.035 126 S N -0.192 115.399 115.700 -0.182 0.000 2.578 126 S HA 0.408 4.879 4.470 0.000 0.000 0.283 126 S C -0.324 173.877 174.600 -0.665 0.000 1.195 126 S CA -0.598 57.345 58.200 -0.429 0.000 1.050 126 S CB 0.573 63.477 63.200 -0.493 0.000 1.012 126 S HN 0.195 nan 8.310 nan 0.000 0.511 127 V N 4.377 123.883 119.914 -0.679 0.000 2.334 127 V HA 0.522 4.642 4.120 0.000 0.000 0.281 127 V C -1.184 174.624 176.094 -0.477 0.000 1.016 127 V CA -0.639 61.371 62.300 -0.483 0.000 0.832 127 V CB 0.182 31.857 31.823 -0.247 0.000 0.999 127 V HN 0.664 nan 8.190 nan 0.000 0.439 128 F N 6.147 126.121 119.950 0.040 0.000 2.458 128 F HA 0.619 5.146 4.527 0.000 0.000 0.336 128 F C -2.142 173.696 175.800 0.064 0.000 1.114 128 F CA -3.184 54.844 58.000 0.047 0.000 0.987 128 F CB 2.060 41.090 39.000 0.050 0.000 1.130 128 F HN 0.284 nan 8.300 nan 0.000 0.458 129 P HA 0.202 nan 4.420 nan 0.000 0.282 129 P C -0.688 176.724 177.300 0.186 0.000 1.262 129 P CA -0.096 63.121 63.100 0.194 0.000 0.773 129 P CB 1.153 32.948 31.700 0.159 0.000 0.879 130 L N 3.308 124.649 121.223 0.197 0.000 2.358 130 L HA 0.397 4.738 4.340 0.000 0.000 0.274 130 L C 0.832 177.780 176.870 0.130 0.000 1.136 130 L CA -0.456 54.479 54.840 0.159 0.000 0.970 130 L CB 0.113 42.276 42.059 0.174 0.000 1.314 130 L HN 0.383 nan 8.230 nan 0.000 0.427 131 A N 5.069 127.950 122.820 0.101 0.000 2.292 131 A HA 0.790 5.110 4.320 0.000 0.000 0.319 131 A C -2.255 175.358 177.584 0.048 0.000 1.206 131 A CA -1.251 50.830 52.037 0.073 0.000 0.835 131 A CB 0.387 19.431 19.000 0.074 0.000 1.164 131 A HN 0.369 nan 8.150 nan 0.000 0.505 132 P HA 0.216 nan 4.420 nan 0.000 0.280 132 P C 0.808 178.115 177.300 0.011 0.000 1.244 132 P CA -0.517 62.593 63.100 0.016 0.000 0.784 132 P CB 0.863 32.563 31.700 0.001 0.000 0.913 133 C N -0.028 119.277 119.300 0.009 0.000 2.511 133 C HA 0.046 4.506 4.460 0.000 0.000 0.277 133 C C 1.452 176.441 174.990 -0.001 0.000 1.451 133 C CA -0.237 58.784 59.018 0.006 0.000 1.735 133 C CB -1.916 25.826 27.740 0.005 0.000 1.704 133 C HN 0.571 nan 8.230 nan 0.000 0.571 134 S N 2.099 117.795 115.700 -0.006 0.000 3.638 134 S HA 0.027 4.497 4.470 0.000 0.000 0.225 134 S C 1.561 176.148 174.600 -0.021 0.000 1.069 134 S CA -0.095 58.096 58.200 -0.015 0.000 1.170 134 S CB -0.702 62.485 63.200 -0.021 0.000 1.603 134 S HN 0.860 nan 8.310 nan 0.000 0.518 135 R N 1.407 121.897 120.500 -0.015 0.000 2.343 135 R HA 0.076 4.416 4.340 0.000 0.000 0.202 135 R C 0.658 176.944 176.300 -0.023 0.000 1.023 135 R CA 0.157 56.248 56.100 -0.015 0.000 1.084 135 R CB -0.368 29.928 30.300 -0.007 0.000 0.956 135 R HN 0.419 nan 8.270 nan 0.000 0.478 136 S N -0.108 115.574 115.700 -0.031 0.000 2.638 136 S HA 0.615 5.085 4.470 0.000 0.000 0.302 136 S C -0.432 174.139 174.600 -0.048 0.000 1.096 136 S CA 0.105 58.285 58.200 -0.033 0.000 0.953 136 S CB 1.991 65.176 63.200 -0.025 0.000 1.107 136 S HN 0.563 nan 8.310 nan 0.000 0.503 137 T N -0.808 113.719 114.554 -0.045 0.000 0.541 137 T HA -0.037 4.313 4.350 0.000 0.000 0.774 137 T C 0.536 175.193 174.700 -0.072 0.000 0.992 137 T CA 0.250 62.320 62.100 -0.051 0.000 4.077 137 T CB -2.357 66.483 68.868 -0.046 0.000 2.303 137 T HN 2.258 nan 8.240 nan 0.000 0.398 138 S N -0.526 115.133 115.700 -0.068 0.000 2.659 138 S HA -0.199 4.271 4.470 0.000 0.000 0.264 138 S C 0.989 175.562 174.600 -0.044 0.000 1.310 138 S CA 1.590 59.762 58.200 -0.048 0.000 1.262 138 S CB -1.437 61.743 63.200 -0.035 0.000 1.548 138 S HN 0.998 nan 8.310 nan 0.000 0.657 139 E N 0.355 120.521 120.200 -0.055 0.000 2.474 139 E HA 0.258 4.608 4.350 0.000 0.000 0.194 139 E C 0.898 177.473 176.600 -0.041 0.000 1.041 139 E CA 0.614 56.987 56.400 -0.045 0.000 0.874 139 E CB 0.508 30.180 29.700 -0.047 0.000 0.914 139 E HN 0.477 nan 8.360 nan 0.000 0.498 140 S N -1.372 114.298 115.700 -0.050 0.000 4.155 140 S HA -0.198 4.272 4.470 0.000 0.000 0.626 140 S C 0.291 174.856 174.600 -0.058 0.000 1.869 140 S CA 0.578 58.754 58.200 -0.040 0.000 4.230 140 S CB -1.520 61.666 63.200 -0.022 0.000 0.204 140 S HN 0.241 nan 8.310 nan 0.000 0.466 141 T N 2.134 116.663 114.554 -0.041 0.000 2.813 141 T HA 0.650 5.000 4.350 0.000 0.000 0.297 141 T C 0.020 174.667 174.700 -0.088 0.000 1.036 141 T CA 0.590 62.667 62.100 -0.038 0.000 1.044 141 T CB 0.581 69.448 68.868 -0.002 0.000 0.993 141 T HN 1.588 nan 8.240 nan 0.000 0.535 142 A N 1.402 124.165 122.820 -0.096 0.000 2.401 142 A HA 0.851 5.171 4.320 0.000 0.000 0.310 142 A C -0.715 176.850 177.584 -0.031 0.000 1.075 142 A CA -0.567 51.384 52.037 -0.144 0.000 0.746 142 A CB 1.533 20.271 19.000 -0.437 0.000 1.277 142 A HN 1.203 nan 8.150 nan 0.000 0.425 143 A N 1.340 124.133 122.820 -0.044 0.000 2.374 143 A HA 0.767 5.087 4.320 0.000 0.000 0.305 143 A C -0.585 176.974 177.584 -0.041 0.000 1.053 143 A CA -0.428 51.588 52.037 -0.035 0.000 0.726 143 A CB 0.598 19.597 19.000 -0.001 0.000 1.229 143 A HN 1.860 nan 8.150 nan 0.000 0.431 144 L N 0.245 121.420 121.223 -0.079 0.000 2.194 144 L HA 1.117 5.457 4.340 0.000 0.000 0.248 144 L C 0.296 177.181 176.870 0.026 0.000 1.071 144 L CA -0.393 54.433 54.840 -0.023 0.000 0.901 144 L CB 1.419 43.443 42.059 -0.059 0.000 1.497 144 L HN 1.383 nan 8.230 nan 0.000 0.442 145 G N -1.782 107.144 108.800 0.210 0.000 2.360 145 G HA2 0.428 4.388 3.960 0.000 0.000 0.276 145 G HA3 0.428 4.388 3.960 0.000 0.000 0.276 145 G C -2.149 173.027 174.900 0.461 0.000 1.256 145 G CA -0.118 45.234 45.100 0.420 0.000 0.890 145 G HN 0.794 nan 8.290 nan 0.000 0.486 146 c N -0.614 118.239 118.600 0.421 0.000 2.686 146 c HA 0.749 5.319 4.570 0.000 0.000 0.318 146 c C -0.762 173.472 174.090 0.240 0.000 1.160 146 c CA -0.549 55.942 56.329 0.271 0.000 1.396 146 c CB 0.762 43.362 42.510 0.151 0.000 1.924 146 c HN 0.862 nan 8.230 nan 0.000 0.471 147 L N 4.867 126.216 121.223 0.211 0.000 2.296 147 L HA 0.764 5.105 4.340 0.000 0.000 0.286 147 L C -0.701 176.251 176.870 0.137 0.000 1.023 147 L CA 0.117 55.086 54.840 0.215 0.000 0.812 147 L CB 1.470 43.700 42.059 0.286 0.000 1.223 147 L HN 0.485 nan 8.230 nan 0.000 0.421 148 V N 5.688 125.689 119.914 0.146 0.000 2.284 148 V HA 0.454 4.574 4.120 0.000 0.000 0.274 148 V C -0.045 176.175 176.094 0.210 0.000 1.023 148 V CA -0.695 61.664 62.300 0.099 0.000 0.808 148 V CB 0.877 32.746 31.823 0.076 0.000 1.035 148 V HN 0.696 nan 8.190 nan 0.000 0.445 149 K N 2.436 122.915 120.400 0.132 0.000 2.203 149 K HA 0.443 4.764 4.320 0.000 0.000 0.251 149 K C -0.818 175.878 176.600 0.159 0.000 0.944 149 K CA -0.606 55.785 56.287 0.173 0.000 0.829 149 K CB 1.164 33.806 32.500 0.237 0.000 1.125 149 K HN 0.653 nan 8.250 nan 0.000 0.430 150 D N 2.216 122.685 120.400 0.116 0.000 3.133 150 D HA -0.227 4.413 4.640 0.000 0.000 0.239 150 D C -1.223 175.158 176.300 0.135 0.000 1.136 150 D CA 1.246 55.292 54.000 0.077 0.000 0.898 150 D CB -1.099 39.748 40.800 0.078 0.000 0.959 150 D HN 0.479 nan 8.370 nan 0.000 0.415 151 Y N -1.149 119.213 120.300 0.103 0.000 2.638 151 Y HA 0.826 5.376 4.550 0.000 0.000 0.339 151 Y C -1.366 174.737 175.900 0.339 0.000 1.084 151 Y CA -1.763 56.374 58.100 0.061 0.000 1.068 151 Y CB 1.554 39.901 38.460 -0.188 0.000 1.294 151 Y HN -0.014 nan 8.280 nan 0.000 0.480 152 F N 2.451 122.604 119.950 0.340 0.000 2.652 152 F HA 0.588 5.115 4.527 0.000 0.000 0.320 152 F C -2.930 173.106 175.800 0.393 0.000 1.115 152 F CA -1.703 56.506 58.000 0.348 0.000 1.053 152 F CB 2.282 41.397 39.000 0.192 0.000 1.297 152 F HN 0.449 nan 8.300 nan 0.000 0.471 153 P HA 0.295 nan 4.420 nan 0.000 0.344 153 P C -0.789 176.436 177.300 -0.125 0.000 1.282 153 P CA -0.258 62.389 63.100 -0.755 0.000 0.769 153 P CB 0.996 32.225 31.700 -0.785 0.000 1.561 154 E N 0.004 119.993 120.200 -0.352 0.000 2.409 154 E HA 0.204 4.554 4.350 0.000 0.000 0.257 154 E C -1.811 174.698 176.600 -0.151 0.000 1.150 154 E CA -0.766 55.517 56.400 -0.195 0.000 0.942 154 E CB -0.395 29.057 29.700 -0.413 0.000 0.979 154 E HN 0.409 nan 8.360 nan 0.000 0.447 155 P HA 0.378 nan 4.420 nan 0.000 0.288 155 P C -1.131 176.080 177.300 -0.148 0.000 1.300 155 P CA -0.665 62.366 63.100 -0.115 0.000 0.910 155 P CB 1.376 33.011 31.700 -0.107 0.000 1.256 156 V N 0.142 119.957 119.914 -0.166 0.000 2.577 156 V HA 0.375 4.495 4.120 0.000 0.000 0.303 156 V C 0.151 176.172 176.094 -0.120 0.000 1.042 156 V CA -0.535 61.644 62.300 -0.201 0.000 0.872 156 V CB 1.659 33.232 31.823 -0.416 0.000 0.998 156 V HN 0.713 nan 8.190 nan 0.000 0.423 157 T N 2.334 116.828 114.554 -0.101 0.000 2.856 157 T HA 0.755 5.105 4.350 0.000 0.000 0.292 157 T C -0.366 174.288 174.700 -0.077 0.000 0.980 157 T CA -0.609 61.450 62.100 -0.069 0.000 1.091 157 T CB 1.586 70.418 68.868 -0.061 0.000 0.936 157 T HN 0.391 nan 8.240 nan 0.000 0.503 158 V N 2.177 122.061 119.914 -0.050 0.000 2.823 158 V HA 0.850 4.970 4.120 0.000 0.000 0.312 158 V C -0.010 176.053 176.094 -0.052 0.000 1.072 158 V CA -0.901 61.350 62.300 -0.082 0.000 0.937 158 V CB 1.858 33.651 31.823 -0.050 0.000 1.013 158 V HN 1.287 nan 8.190 nan 0.000 0.430 159 S N 1.454 117.063 115.700 -0.151 0.000 2.671 159 S HA 0.847 5.317 4.470 0.000 0.000 0.277 159 S C -2.038 172.426 174.600 -0.228 0.000 1.165 159 S CA -0.826 57.344 58.200 -0.050 0.000 0.822 159 S CB 1.914 65.099 63.200 -0.026 0.000 1.150 159 S HN 0.558 nan 8.310 nan 0.000 0.479 160 W N 0.503 121.795 121.300 -0.014 0.000 2.844 160 W HA 0.567 5.227 4.660 0.000 0.000 0.340 160 W C -0.168 176.333 176.519 -0.029 0.000 1.093 160 W CA -0.395 56.945 57.345 -0.009 0.000 1.212 160 W CB 0.838 30.301 29.460 0.006 0.000 1.422 160 W HN 0.811 nan 8.180 nan 0.000 0.515 161 N N 1.404 120.213 118.700 0.181 0.000 2.701 161 N HA -0.255 4.485 4.740 0.000 0.000 0.252 161 N C 0.435 175.957 175.510 0.020 0.000 1.002 161 N CA 1.738 54.825 53.050 0.060 0.000 0.758 161 N CB -1.519 36.983 38.487 0.026 0.000 0.937 161 N HN 0.573 nan 8.380 nan 0.000 0.538 162 S N -3.360 112.340 115.700 -0.000 0.000 3.358 162 S HA -0.219 4.251 4.470 0.000 0.000 0.309 162 S C 1.388 175.987 174.600 -0.001 0.000 1.247 162 S CA 2.122 60.313 58.200 -0.016 0.000 0.961 162 S CB -1.283 61.903 63.200 -0.024 0.000 1.074 162 S HN 1.400 nan 8.310 nan 0.000 0.625 163 G N -0.885 107.929 108.800 0.024 0.000 2.428 163 G HA2 0.022 3.982 3.960 0.000 0.000 0.199 163 G HA3 0.022 3.982 3.960 0.000 0.000 0.199 163 G C 0.917 175.829 174.900 0.021 0.000 1.005 163 G CA 0.913 46.026 45.100 0.023 0.000 0.671 163 G HN 1.405 nan 8.290 nan 0.000 0.485 164 A N 0.100 122.927 122.820 0.011 0.000 1.859 164 A HA 0.320 4.640 4.320 0.000 0.000 0.217 164 A C 1.391 178.975 177.584 -0.000 0.000 1.198 164 A CA 1.853 53.887 52.037 -0.005 0.000 0.629 164 A CB -0.400 18.585 19.000 -0.025 0.000 0.830 164 A HN 1.276 nan 8.150 nan 0.000 0.446 165 L N 0.683 121.921 121.223 0.025 0.000 2.313 165 L HA 0.344 4.684 4.340 0.000 0.000 0.282 165 L C 1.124 178.014 176.870 0.034 0.000 1.092 165 L CA 1.280 56.129 54.840 0.016 0.000 0.831 165 L CB 1.148 43.227 42.059 0.034 0.000 1.159 165 L HN 0.502 nan 8.230 nan 0.000 0.442 166 T N -1.482 113.062 114.554 -0.017 0.000 3.105 166 T HA 0.198 4.548 4.350 0.000 0.000 0.257 166 T C 0.794 175.451 174.700 -0.073 0.000 0.949 166 T CA -0.049 62.039 62.100 -0.020 0.000 0.959 166 T CB -0.129 68.734 68.868 -0.009 0.000 1.205 166 T HN 0.393 nan 8.240 nan 0.000 0.496 167 S N 1.170 116.821 115.700 -0.081 0.000 2.549 167 S HA 0.467 4.937 4.470 0.000 0.000 0.283 167 S C 1.513 176.014 174.600 -0.164 0.000 1.320 167 S CA 0.648 58.788 58.200 -0.100 0.000 1.058 167 S CB 0.247 63.405 63.200 -0.071 0.000 0.882 167 S HN 1.172 nan 8.310 nan 0.000 0.498 168 G N 1.898 110.578 108.800 -0.199 0.000 2.168 168 G HA2 -0.231 3.729 3.960 0.000 0.000 0.263 168 G HA3 -0.231 3.729 3.960 0.000 0.000 0.263 168 G C 0.108 174.710 174.900 -0.496 0.000 0.977 168 G CA 0.115 45.036 45.100 -0.299 0.000 0.659 168 G HN 0.683 nan 8.290 nan 0.000 0.533 169 V N 2.365 122.013 119.914 -0.442 0.000 2.498 169 V HA 0.513 4.633 4.120 0.000 0.000 0.279 169 V C -0.009 175.821 176.094 -0.440 0.000 1.048 169 V CA -0.616 61.421 62.300 -0.439 0.000 0.967 169 V CB 1.318 32.988 31.823 -0.254 0.000 0.988 169 V HN 0.357 nan 8.190 nan 0.000 0.473 170 H N 2.444 121.398 119.070 -0.192 0.000 2.860 170 H HA 0.363 4.919 4.556 0.000 0.000 0.312 170 H C -0.161 174.961 175.328 -0.344 0.000 0.995 170 H CA -0.569 55.288 56.048 -0.318 0.000 1.311 170 H CB 1.485 30.949 29.762 -0.497 0.000 1.478 170 H HN 0.530 nan 8.280 nan 0.000 0.508 171 T N 4.692 119.194 114.554 -0.086 0.000 2.743 171 T HA 0.277 4.627 4.350 0.000 0.000 0.293 171 T C 0.603 175.229 174.700 -0.124 0.000 0.945 171 T CA -0.408 61.681 62.100 -0.018 0.000 1.030 171 T CB 0.175 69.093 68.868 0.084 0.000 0.912 171 T HN 0.172 nan 8.240 nan 0.000 0.483 172 F N 4.329 124.364 119.950 0.142 0.000 2.410 172 F HA 0.355 4.882 4.527 0.000 0.000 0.334 172 F C -1.349 174.515 175.800 0.107 0.000 1.134 172 F CA -2.155 55.910 58.000 0.109 0.000 1.227 172 F CB 0.288 39.351 39.000 0.105 0.000 1.194 172 F HN 0.346 nan 8.300 nan 0.000 0.571 173 P HA 0.189 nan 4.420 nan 0.000 0.275 173 P C -0.917 176.520 177.300 0.229 0.000 1.228 173 P CA -0.406 62.816 63.100 0.203 0.000 0.786 173 P CB 0.715 32.511 31.700 0.161 0.000 0.927 174 A N 2.440 125.390 122.820 0.217 0.000 2.466 174 A HA 0.339 4.659 4.320 0.000 0.000 0.238 174 A C -0.095 177.666 177.584 0.295 0.000 1.074 174 A CA 0.007 52.212 52.037 0.280 0.000 0.774 174 A CB -0.111 19.045 19.000 0.260 0.000 1.015 174 A HN 0.379 nan 8.150 nan 0.000 0.498 175 V N 2.962 123.043 119.914 0.279 0.000 2.447 175 V HA 0.240 4.360 4.120 0.000 0.000 0.292 175 V C -0.042 176.062 176.094 0.017 0.000 1.021 175 V CA -0.438 61.956 62.300 0.158 0.000 0.850 175 V CB 1.197 33.069 31.823 0.082 0.000 1.005 175 V HN 0.874 nan 8.190 nan 0.000 0.426 176 L N 4.709 125.846 121.223 -0.143 0.000 2.700 176 L HA 0.088 4.428 4.340 0.000 0.000 0.272 176 L C 0.753 177.502 176.870 -0.202 0.000 1.176 176 L CA 0.765 55.356 54.840 -0.415 0.000 0.961 176 L CB 0.403 42.245 42.059 -0.363 0.000 1.249 176 L HN 0.730 nan 8.230 nan 0.000 0.487 177 Q N 1.965 121.648 119.800 -0.194 0.000 2.397 177 Q HA 0.112 4.452 4.340 0.000 0.000 0.193 177 Q C 1.266 177.205 176.000 -0.102 0.000 1.083 177 Q CA 0.492 56.230 55.803 -0.110 0.000 1.108 177 Q CB 0.871 29.558 28.738 -0.085 0.000 1.172 177 Q HN 0.834 nan 8.270 nan 0.000 0.617 178 S N -1.479 114.179 115.700 -0.070 0.000 2.558 178 S HA -0.060 4.410 4.470 0.000 0.000 0.217 178 S C 1.575 176.134 174.600 -0.068 0.000 0.975 178 S CA 0.479 58.641 58.200 -0.062 0.000 0.912 178 S CB 0.014 63.188 63.200 -0.043 0.000 0.776 178 S HN 0.574 nan 8.310 nan 0.000 0.526 179 S N 1.082 116.737 115.700 -0.075 0.000 2.527 179 S HA 0.384 4.854 4.470 0.000 0.000 0.222 179 S C 1.551 176.079 174.600 -0.119 0.000 0.985 179 S CA 0.485 58.637 58.200 -0.080 0.000 0.921 179 S CB -0.634 62.528 63.200 -0.063 0.000 0.772 179 S HN 1.427 nan 8.310 nan 0.000 0.529 180 G N 0.500 109.212 108.800 -0.147 0.000 2.140 180 G HA2 -0.141 3.819 3.960 0.000 0.000 0.211 180 G HA3 -0.141 3.819 3.960 0.000 0.000 0.211 180 G C -0.350 174.389 174.900 -0.268 0.000 1.013 180 G CA 0.162 45.138 45.100 -0.208 0.000 0.705 180 G HN 0.560 nan 8.290 nan 0.000 0.508 181 L N -1.657 119.441 121.223 -0.208 0.000 2.327 181 L HA 0.753 5.093 4.340 0.000 0.000 0.258 181 L C -0.079 176.635 176.870 -0.260 0.000 1.024 181 L CA -1.744 53.023 54.840 -0.121 0.000 0.825 181 L CB 1.289 43.313 42.059 -0.058 0.000 1.386 181 L HN 0.036 nan 8.230 nan 0.000 0.417 182 Y N -0.051 120.087 120.300 -0.269 0.000 2.352 182 Y HA 0.569 5.119 4.550 0.000 0.000 0.326 182 Y C 0.384 175.979 175.900 -0.508 0.000 1.166 182 Y CA -0.068 57.720 58.100 -0.520 0.000 1.182 182 Y CB 2.027 39.914 38.460 -0.955 0.000 1.216 182 Y HN 0.489 nan 8.280 nan 0.000 0.474 183 S N 3.788 119.484 115.700 -0.007 0.000 2.572 183 S HA 0.782 5.252 4.470 0.000 0.000 0.274 183 S C -1.913 172.826 174.600 0.231 0.000 1.150 183 S CA -0.707 57.579 58.200 0.143 0.000 0.944 183 S CB 0.440 63.701 63.200 0.102 0.000 1.071 183 S HN 0.619 nan 8.310 nan 0.000 0.479 184 L N 1.316 122.721 121.223 0.305 0.000 2.445 184 L HA 0.877 5.217 4.340 0.000 0.000 0.262 184 L C -0.269 176.764 176.870 0.272 0.000 0.974 184 L CA -0.583 54.428 54.840 0.284 0.000 0.822 184 L CB 1.542 43.791 42.059 0.317 0.000 1.339 184 L HN 0.450 nan 8.230 nan 0.000 0.409 185 S N 0.481 116.362 115.700 0.302 0.000 2.687 185 S HA 0.789 5.259 4.470 0.000 0.000 0.283 185 S C -0.438 174.441 174.600 0.464 0.000 1.170 185 S CA -0.528 57.875 58.200 0.339 0.000 1.008 185 S CB 1.460 64.830 63.200 0.285 0.000 1.026 185 S HN 0.846 nan 8.310 nan 0.000 0.541 186 S N 1.632 117.584 115.700 0.421 0.000 2.776 186 S HA 0.548 5.018 4.470 0.000 0.000 0.284 186 S C -0.741 174.147 174.600 0.481 0.000 1.160 186 S CA -0.729 57.729 58.200 0.430 0.000 1.051 186 S CB 0.064 63.516 63.200 0.420 0.000 1.037 186 S HN 0.631 nan 8.310 nan 0.000 0.485 187 V N 2.655 122.753 119.914 0.307 0.000 2.966 187 V HA 0.955 5.076 4.120 0.000 0.000 0.317 187 V C -0.125 175.845 176.094 -0.207 0.000 1.070 187 V CA -0.740 61.646 62.300 0.143 0.000 1.008 187 V CB 1.558 33.517 31.823 0.225 0.000 1.070 187 V HN 0.747 nan 8.190 nan 0.000 0.457 188 V N 2.777 122.453 119.914 -0.397 0.000 2.569 188 V HA 0.712 4.832 4.120 0.000 0.000 0.301 188 V C -0.030 175.878 176.094 -0.310 0.000 1.044 188 V CA 0.417 62.389 62.300 -0.547 0.000 0.874 188 V CB 2.061 33.291 31.823 -0.989 0.000 1.002 188 V HN 1.331 nan 8.190 nan 0.000 0.424 189 T N 4.534 118.944 114.554 -0.240 0.000 2.767 189 T HA 0.819 5.169 4.350 0.000 0.000 0.284 189 T C -0.505 174.161 174.700 -0.057 0.000 0.973 189 T CA -0.516 61.522 62.100 -0.103 0.000 0.996 189 T CB 1.196 70.024 68.868 -0.067 0.000 0.927 189 T HN 1.395 nan 8.240 nan 0.000 0.456 190 V N 0.149 120.125 119.914 0.103 0.000 2.969 190 V HA 0.678 4.798 4.120 0.000 0.000 0.304 190 V C -3.190 173.178 176.094 0.457 0.000 1.192 190 V CA -2.725 59.709 62.300 0.223 0.000 0.962 190 V CB 1.965 33.800 31.823 0.021 0.000 1.045 190 V HN 0.644 nan 8.190 nan 0.000 0.428 191 P HA 0.388 nan 4.420 nan 0.000 0.284 191 P C 0.882 178.303 177.300 0.202 0.000 1.253 191 P CA -0.116 63.086 63.100 0.170 0.000 0.800 191 P CB 1.571 33.328 31.700 0.096 0.000 0.961 192 S N 1.410 117.029 115.700 -0.135 0.000 2.413 192 S HA -0.202 4.268 4.470 0.000 0.000 0.237 192 S C 1.844 176.416 174.600 -0.047 0.000 1.044 192 S CA 2.230 60.196 58.200 -0.391 0.000 1.024 192 S CB -0.768 62.260 63.200 -0.286 0.000 0.829 192 S HN 0.737 nan 8.310 nan 0.000 0.475 193 S N 2.960 118.741 115.700 0.136 0.000 2.349 193 S HA -0.158 4.312 4.470 0.000 0.000 0.216 193 S C 1.652 176.416 174.600 0.273 0.000 1.033 193 S CA 1.337 59.636 58.200 0.164 0.000 1.021 193 S CB -1.031 62.233 63.200 0.106 0.000 0.968 193 S HN 0.631 nan 8.310 nan 0.000 0.426 194 N N 1.708 120.584 118.700 0.293 0.000 2.258 194 N HA -0.122 4.619 4.740 0.000 0.000 0.187 194 N C 1.528 177.144 175.510 0.176 0.000 1.012 194 N CA 1.557 54.706 53.050 0.165 0.000 0.870 194 N CB -0.702 37.819 38.487 0.056 0.000 0.977 194 N HN 0.520 nan 8.380 nan 0.000 0.434 195 F N 1.721 121.747 119.950 0.125 0.000 2.147 195 F HA -0.191 4.336 4.527 0.000 0.000 0.301 195 F C 2.774 178.657 175.800 0.138 0.000 1.084 195 F CA 1.023 59.153 58.000 0.217 0.000 1.268 195 F CB -0.969 38.141 39.000 0.184 0.000 1.009 195 F HN 0.098 nan 8.300 nan 0.000 0.486 196 G N -1.106 107.869 108.800 0.291 0.000 2.649 196 G HA2 -0.400 3.560 3.960 0.000 0.000 0.220 196 G HA3 -0.400 3.560 3.960 0.000 0.000 0.220 196 G C 1.542 176.513 174.900 0.118 0.000 1.189 196 G CA 1.886 47.086 45.100 0.167 0.000 0.777 196 G HN 0.377 nan 8.290 nan 0.000 0.602 197 T N -0.481 114.119 114.554 0.076 0.000 3.174 197 T HA 0.304 4.654 4.350 0.000 0.000 0.269 197 T C 0.418 175.099 174.700 -0.031 0.000 1.017 197 T CA -0.164 61.952 62.100 0.026 0.000 0.899 197 T CB -0.095 68.782 68.868 0.015 0.000 1.077 197 T HN 0.177 nan 8.240 nan 0.000 0.552 198 Q N 1.777 121.544 119.800 -0.056 0.000 2.290 198 Q HA 0.349 4.689 4.340 0.000 0.000 0.259 198 Q C -0.499 175.275 176.000 -0.378 0.000 0.941 198 Q CA -0.045 55.597 55.803 -0.270 0.000 0.912 198 Q CB 1.876 30.373 28.738 -0.403 0.000 1.244 198 Q HN 0.250 nan 8.270 nan 0.000 0.441 199 T N 2.365 116.676 114.554 -0.405 0.000 2.918 199 T HA 0.509 4.860 4.350 0.000 0.000 0.283 199 T C -1.181 173.182 174.700 -0.562 0.000 1.001 199 T CA -0.031 61.899 62.100 -0.284 0.000 1.041 199 T CB 0.314 69.121 68.868 -0.103 0.000 1.028 199 T HN 0.293 nan 8.240 nan 0.000 0.511 200 Y N 0.918 121.278 120.300 0.100 0.000 2.354 200 Y HA 0.518 5.068 4.550 0.000 0.000 0.330 200 Y C 0.359 176.416 175.900 0.263 0.000 1.011 200 Y CA -0.922 57.303 58.100 0.209 0.000 1.099 200 Y CB 2.194 40.770 38.460 0.193 0.000 1.179 200 Y HN 0.658 nan 8.280 nan 0.000 0.442 201 T N 0.089 114.887 114.554 0.407 0.000 2.993 201 T HA 0.570 4.920 4.350 0.000 0.000 0.312 201 T C -0.948 173.491 174.700 -0.435 0.000 1.115 201 T CA -0.721 61.408 62.100 0.048 0.000 1.027 201 T CB 0.271 69.136 68.868 -0.005 0.000 1.116 201 T HN 0.659 nan 8.240 nan 0.000 0.464 202 c N 3.863 122.035 118.600 -0.714 0.000 2.452 202 c HA 0.625 5.195 4.570 0.000 0.000 0.379 202 c C 0.266 174.043 174.090 -0.521 0.000 1.275 202 c CA -0.906 54.814 56.329 -1.016 0.000 2.056 202 c CB -0.962 41.103 42.510 -0.742 0.000 2.506 202 c HN 0.923 nan 8.230 nan 0.000 0.560 203 N N 1.423 119.842 118.700 -0.468 0.000 2.621 203 N HA 0.460 5.200 4.740 0.000 0.000 0.237 203 N C -0.884 174.488 175.510 -0.230 0.000 0.997 203 N CA -0.298 52.594 53.050 -0.262 0.000 0.918 203 N CB 0.956 39.336 38.487 -0.180 0.000 1.122 203 N HN 0.476 nan 8.380 nan 0.000 0.510 204 V N 1.273 121.067 119.914 -0.200 0.000 2.439 204 V HA 0.395 4.515 4.120 0.000 0.000 0.282 204 V C -0.371 175.648 176.094 -0.124 0.000 1.039 204 V CA -0.377 61.823 62.300 -0.167 0.000 0.913 204 V CB 1.548 33.268 31.823 -0.171 0.000 0.983 204 V HN 0.567 nan 8.190 nan 0.000 0.460 205 D N 1.921 122.256 120.400 -0.108 0.000 2.863 205 D HA 0.445 5.085 4.640 0.000 0.000 0.245 205 D C -1.165 175.102 176.300 -0.054 0.000 1.211 205 D CA -0.365 53.589 54.000 -0.076 0.000 0.888 205 D CB 1.321 42.073 40.800 -0.079 0.000 1.483 205 D HN 0.700 nan 8.370 nan 0.000 0.533 206 H N 2.343 121.325 119.070 -0.146 0.000 3.036 206 H HA 0.333 4.889 4.556 0.000 0.000 0.295 206 H C 0.183 175.451 175.328 -0.100 0.000 1.124 206 H CA -0.441 55.511 56.048 -0.160 0.000 1.507 206 H CB 0.828 30.474 29.762 -0.194 0.000 1.591 206 H HN 0.223 nan 8.280 nan 0.000 0.510 207 K N 3.255 123.470 120.400 -0.309 0.000 2.288 207 K HA 0.009 4.329 4.320 0.000 0.000 0.201 207 K C -1.048 175.392 176.600 -0.266 0.000 1.048 207 K CA 0.791 56.943 56.287 -0.224 0.000 0.956 207 K CB -0.291 32.108 32.500 -0.169 0.000 0.746 207 K HN 0.469 nan 8.250 nan 0.000 0.461 208 P HA -0.087 nan 4.420 nan 0.000 0.223 208 P C 0.631 177.898 177.300 -0.055 0.000 1.151 208 P CA 1.148 64.088 63.100 -0.266 0.000 0.787 208 P CB 0.281 31.804 31.700 -0.296 0.000 0.788 209 S N -2.926 112.809 115.700 0.058 0.000 2.819 209 S HA 0.209 4.679 4.470 0.000 0.000 0.249 209 S C 0.682 175.347 174.600 0.109 0.000 1.030 209 S CA -0.194 58.106 58.200 0.167 0.000 1.052 209 S CB -0.961 62.407 63.200 0.280 0.000 1.017 209 S HN -0.057 nan 8.310 nan 0.000 0.576 210 N N 1.990 120.719 118.700 0.048 0.000 2.693 210 N HA -0.154 4.586 4.740 0.000 0.000 0.249 210 N C -0.519 175.006 175.510 0.026 0.000 1.119 210 N CA 1.296 54.356 53.050 0.016 0.000 0.717 210 N CB -1.943 36.546 38.487 0.005 0.000 1.071 210 N HN 0.762 nan 8.380 nan 0.000 0.555 211 T N -0.425 114.165 114.554 0.059 0.000 2.794 211 T HA 0.461 4.811 4.350 0.000 0.000 0.296 211 T C 0.186 174.881 174.700 -0.007 0.000 0.949 211 T CA -0.366 61.745 62.100 0.019 0.000 1.101 211 T CB 1.285 70.154 68.868 0.001 0.000 0.905 211 T HN 0.303 nan 8.240 nan 0.000 0.516 212 K N 2.107 122.488 120.400 -0.031 0.000 2.675 212 K HA 0.565 4.885 4.320 0.000 0.000 0.224 212 K C -1.340 175.222 176.600 -0.063 0.000 1.003 212 K CA -0.762 55.495 56.287 -0.050 0.000 1.034 212 K CB 1.463 33.937 32.500 -0.044 0.000 1.218 212 K HN 0.341 nan 8.250 nan 0.000 0.507 213 V N 1.696 121.559 119.914 -0.085 0.000 2.581 213 V HA 0.309 4.429 4.120 0.000 0.000 0.303 213 V C -0.537 175.487 176.094 -0.116 0.000 1.041 213 V CA -0.735 61.509 62.300 -0.094 0.000 0.907 213 V CB 1.872 33.631 31.823 -0.106 0.000 0.994 213 V HN 0.680 nan 8.190 nan 0.000 0.442 214 D N 3.509 123.848 120.400 -0.101 0.000 2.461 214 D HA 0.301 4.941 4.640 0.000 0.000 0.240 214 D C -0.493 175.752 176.300 -0.093 0.000 1.094 214 D CA -0.582 53.349 54.000 -0.115 0.000 0.868 214 D CB 2.209 42.956 40.800 -0.088 0.000 1.062 214 D HN 0.296 nan 8.370 nan 0.000 0.530 215 K N 1.215 121.545 120.400 -0.116 0.000 2.156 215 K HA 0.278 4.598 4.320 0.000 0.000 0.271 215 K C -0.475 176.104 176.600 -0.035 0.000 0.995 215 K CA -0.549 55.703 56.287 -0.059 0.000 0.890 215 K CB 1.180 33.652 32.500 -0.047 0.000 1.073 215 K HN 0.258 nan 8.250 nan 0.000 0.454 216 T N 2.758 117.328 114.554 0.027 0.000 2.874 216 T HA 0.319 4.669 4.350 0.000 0.000 0.321 216 T C -0.382 174.399 174.700 0.135 0.000 1.075 216 T CA -0.851 61.301 62.100 0.087 0.000 0.966 216 T CB -0.146 68.767 68.868 0.076 0.000 1.001 216 T HN 0.347 nan 8.240 nan 0.000 0.476 217 V N 2.965 122.999 119.914 0.199 0.000 2.555 217 V HA 0.166 4.286 4.120 0.000 0.000 0.299 217 V C 0.680 176.881 176.094 0.179 0.000 1.012 217 V CA -0.344 62.076 62.300 0.200 0.000 1.180 217 V CB -0.476 31.501 31.823 0.257 0.000 0.887 217 V HN 0.791 nan 8.190 nan 0.000 0.476 218 E N 5.043 125.323 120.200 0.133 0.000 2.166 218 E HA 0.208 4.559 4.350 0.000 0.000 0.279 218 E C 0.568 177.235 176.600 0.112 0.000 1.095 218 E CA -0.113 56.357 56.400 0.117 0.000 0.888 218 E CB 0.543 30.295 29.700 0.088 0.000 1.041 218 E HN 0.554 nan 8.360 nan 0.000 0.414 219 R N 2.057 122.637 120.500 0.134 0.000 2.944 219 R HA 0.130 4.470 4.340 0.000 0.000 0.279 219 R C 0.521 176.868 176.300 0.078 0.000 1.048 219 R CA 0.444 56.615 56.100 0.119 0.000 1.196 219 R CB 0.489 30.895 30.300 0.176 0.000 1.134 219 R HN 0.442 nan 8.270 nan 0.000 0.525 220 K N 0.000 120.434 120.400 0.056 0.000 2.780 220 K HA 0.000 4.320 4.320 0.000 0.000 0.191 220 K CA 0.000 56.307 56.287 0.034 0.000 0.838 220 K CB 0.000 32.511 32.500 0.018 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543