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 3kyk_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS IYPMFWVRQA PGKGLEWVSW DATA SEQUENCE IGPSGGITKY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TATYYcAREG DATA SEQUENCE HNDWYFDLWG RGTLVTVSSA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKVEPK 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 0.000 176.640 176.600 0.067 0.000 1.382 1 E CA 0.000 56.428 56.400 0.047 0.000 0.976 1 E CB 0.000 29.720 29.700 0.034 0.000 0.812 2 V N -0.090 119.879 119.914 0.090 0.000 2.487 2 V HA 0.872 4.983 4.120 -0.016 0.000 0.298 2 V C -0.685 175.495 176.094 0.144 0.000 1.028 2 V CA -0.476 61.918 62.300 0.156 0.000 0.860 2 V CB 1.573 33.506 31.823 0.183 0.000 0.991 2 V HN 0.295 nan 8.190 nan 0.000 0.427 3 Q N 4.619 124.515 119.800 0.162 0.000 2.426 3 Q HA 0.752 5.083 4.340 -0.016 0.000 0.278 3 Q C -1.829 174.250 176.000 0.131 0.000 1.007 3 Q CA -1.078 54.803 55.803 0.130 0.000 0.850 3 Q CB 2.537 31.324 28.738 0.082 0.000 1.427 3 Q HN 0.760 nan 8.270 nan 0.000 0.391 4 L N 1.451 122.748 121.223 0.123 0.000 2.322 4 L HA 0.604 4.934 4.340 -0.016 0.000 0.279 4 L C -0.768 176.129 176.870 0.045 0.000 1.036 4 L CA -1.117 53.767 54.840 0.074 0.000 0.807 4 L CB 1.164 43.262 42.059 0.066 0.000 1.226 4 L HN 0.479 nan 8.230 nan 0.000 0.433 5 L N 2.983 124.208 121.223 0.002 0.000 2.427 5 L HA 0.409 4.739 4.340 -0.016 0.000 0.264 5 L C -0.352 176.522 176.870 0.007 0.000 0.989 5 L CA -0.166 54.680 54.840 0.010 0.000 0.865 5 L CB 1.474 43.529 42.059 -0.007 0.000 1.209 5 L HN 0.715 nan 8.230 nan 0.000 0.430 6 E N 2.063 122.292 120.200 0.048 0.000 2.313 6 E HA 0.678 5.018 4.350 -0.016 0.000 0.272 6 E C -0.324 176.309 176.600 0.056 0.000 1.038 6 E CA -0.397 56.054 56.400 0.085 0.000 0.863 6 E CB 1.490 31.283 29.700 0.155 0.000 1.060 6 E HN 0.562 nan 8.360 nan 0.000 0.402 7 S N -0.305 115.426 115.700 0.051 0.000 2.565 7 S HA 0.655 5.116 4.470 -0.016 0.000 0.274 7 S C 0.083 174.686 174.600 0.005 0.000 1.144 7 S CA -0.541 57.668 58.200 0.015 0.000 0.849 7 S CB 1.573 64.775 63.200 0.002 0.000 1.103 7 S HN 0.949 nan 8.310 nan 0.000 0.455 8 G N -0.245 108.538 108.800 -0.028 0.000 2.189 8 G HA2 0.361 4.311 3.960 -0.016 0.000 0.113 8 G HA3 0.361 4.311 3.960 -0.016 0.000 0.113 8 G C 0.272 175.113 174.900 -0.098 0.000 1.038 8 G CA -0.022 45.044 45.100 -0.057 0.000 0.704 8 G HN 1.383 nan 8.290 nan 0.000 0.490 9 G N -1.432 107.315 108.800 -0.088 0.000 2.753 9 G HA2 1.088 5.038 3.960 -0.016 0.000 0.285 9 G HA3 1.088 5.038 3.960 -0.016 0.000 0.285 9 G C 0.631 175.471 174.900 -0.100 0.000 1.344 9 G CA 0.542 45.580 45.100 -0.104 0.000 1.050 9 G HN 1.890 nan 8.290 nan 0.000 0.532 10 G N -1.711 107.030 108.800 -0.099 0.000 2.297 10 G HA2 0.324 4.275 3.960 -0.016 0.000 0.209 10 G HA3 0.324 4.275 3.960 -0.016 0.000 0.209 10 G C -1.280 173.566 174.900 -0.090 0.000 1.267 10 G CA -0.115 44.922 45.100 -0.104 0.000 1.127 10 G HN 1.422 nan 8.290 nan 0.000 0.498 11 L N 0.917 122.095 121.223 -0.075 0.000 2.292 11 L HA 0.736 5.066 4.340 -0.016 0.000 0.284 11 L C 0.367 177.230 176.870 -0.011 0.000 1.065 11 L CA -0.534 54.285 54.840 -0.036 0.000 0.806 11 L CB 1.444 43.499 42.059 -0.008 0.000 1.175 11 L HN 1.293 nan 8.230 nan 0.000 0.431 12 V N 2.429 122.348 119.914 0.008 0.000 2.577 12 V HA 0.468 4.578 4.120 -0.016 0.000 0.303 12 V C -0.167 175.948 176.094 0.034 0.000 1.042 12 V CA -1.025 61.277 62.300 0.004 0.000 0.872 12 V CB 1.218 33.020 31.823 -0.034 0.000 0.998 12 V HN 0.781 nan 8.190 nan 0.000 0.423 13 Q N 3.033 122.851 119.800 0.032 0.000 2.394 13 Q HA 0.042 4.372 4.340 -0.016 0.000 0.347 13 Q C -2.301 173.715 176.000 0.027 0.000 1.144 13 Q CA -0.306 55.517 55.803 0.033 0.000 1.050 13 Q CB 0.441 29.189 28.738 0.016 0.000 1.188 13 Q HN 0.542 nan 8.270 nan 0.000 0.406 14 P HA 0.016 nan 4.420 nan 0.000 0.271 14 P C 0.528 177.840 177.300 0.018 0.000 1.220 14 P CA 0.896 64.014 63.100 0.030 0.000 0.768 14 P CB 0.694 32.413 31.700 0.032 0.000 0.848 15 G N 1.957 110.768 108.800 0.018 0.000 2.284 15 G HA2 -0.188 3.762 3.960 -0.016 0.000 0.230 15 G HA3 -0.188 3.762 3.960 -0.016 0.000 0.230 15 G C 0.763 175.664 174.900 0.001 0.000 1.021 15 G CA -0.031 45.075 45.100 0.010 0.000 0.619 15 G HN 0.843 nan 8.290 nan 0.000 0.510 16 G N 0.058 108.854 108.800 -0.006 0.000 2.468 16 G HA2 0.630 4.581 3.960 -0.016 0.000 0.264 16 G HA3 0.630 4.581 3.960 -0.016 0.000 0.264 16 G C 0.409 175.282 174.900 -0.044 0.000 1.460 16 G CA 1.399 46.484 45.100 -0.025 0.000 1.060 16 G HN 1.972 nan 8.290 nan 0.000 0.543 17 S N -2.133 113.521 115.700 -0.076 0.000 2.570 17 S HA 0.668 5.128 4.470 -0.016 0.000 0.270 17 S C -1.415 173.092 174.600 -0.155 0.000 1.149 17 S CA -0.620 57.505 58.200 -0.126 0.000 0.837 17 S CB 1.998 65.133 63.200 -0.108 0.000 1.124 17 S HN 1.794 nan 8.310 nan 0.000 0.465 18 L N 0.689 121.776 121.223 -0.226 0.000 2.731 18 L HA 0.790 5.120 4.340 -0.016 0.000 0.256 18 L C -1.424 175.265 176.870 -0.303 0.000 0.947 18 L CA -0.349 54.353 54.840 -0.230 0.000 0.914 18 L CB 1.994 43.920 42.059 -0.221 0.000 1.470 18 L HN 1.214 nan 8.230 nan 0.000 0.421 19 R N 3.061 123.416 120.500 -0.241 0.000 2.771 19 R HA 0.943 5.273 4.340 -0.016 0.000 0.274 19 R C -2.067 174.128 176.300 -0.175 0.000 0.987 19 R CA -0.752 55.203 56.100 -0.241 0.000 0.908 19 R CB 1.808 32.019 30.300 -0.148 0.000 1.213 19 R HN 0.591 nan 8.270 nan 0.000 0.468 20 L N 0.610 121.719 121.223 -0.189 0.000 2.350 20 L HA 0.635 4.965 4.340 -0.016 0.000 0.260 20 L C -0.670 176.284 176.870 0.140 0.000 1.015 20 L CA -0.797 53.999 54.840 -0.073 0.000 0.821 20 L CB 2.369 44.314 42.059 -0.191 0.000 1.370 20 L HN 0.658 nan 8.230 nan 0.000 0.416 21 S N -0.992 114.812 115.700 0.173 0.000 2.532 21 S HA 0.494 4.955 4.470 -0.016 0.000 0.301 21 S C -0.887 173.778 174.600 0.110 0.000 1.083 21 S CA -0.577 57.662 58.200 0.066 0.000 1.025 21 S CB 1.788 64.957 63.200 -0.051 0.000 1.056 21 S HN 0.703 nan 8.310 nan 0.000 0.494 22 c N 3.588 122.164 118.600 -0.040 0.000 3.075 22 c HA 0.666 5.226 4.570 -0.016 0.000 0.262 22 c C 0.911 174.885 174.090 -0.193 0.000 1.371 22 c CA -0.671 55.584 56.329 -0.123 0.000 1.594 22 c CB -2.337 39.952 42.510 -0.368 0.000 1.849 22 c HN 0.971 nan 8.230 nan 0.000 0.475 23 A N 2.191 124.894 122.820 -0.195 0.000 2.546 23 A HA 0.507 4.818 4.320 -0.016 0.000 0.243 23 A C 0.443 177.890 177.584 -0.227 0.000 1.063 23 A CA 0.625 52.503 52.037 -0.265 0.000 0.757 23 A CB 0.179 19.061 19.000 -0.197 0.000 0.991 23 A HN 1.273 nan 8.150 nan 0.000 0.503 24 A N 2.314 124.930 122.820 -0.341 0.000 2.319 24 A HA 0.586 4.897 4.320 -0.016 0.000 0.310 24 A C 0.922 178.280 177.584 -0.378 0.000 1.152 24 A CA 0.152 52.026 52.037 -0.271 0.000 0.783 24 A CB 1.001 19.908 19.000 -0.154 0.000 1.184 24 A HN 1.734 nan 8.150 nan 0.000 0.474 25 S N 2.477 118.035 115.700 -0.238 0.000 2.387 25 S HA 0.049 4.510 4.470 -0.016 0.000 0.221 25 S C 1.693 176.178 174.600 -0.192 0.000 1.041 25 S CA 1.506 59.593 58.200 -0.190 0.000 0.959 25 S CB -0.491 62.657 63.200 -0.087 0.000 0.843 25 S HN 1.177 nan 8.310 nan 0.000 0.488 26 G N 0.626 109.376 108.800 -0.084 0.000 2.572 26 G HA2 0.321 4.272 3.960 -0.016 0.000 0.216 26 G HA3 0.321 4.272 3.960 -0.016 0.000 0.216 26 G C 0.397 175.359 174.900 0.104 0.000 1.133 26 G CA 0.517 45.653 45.100 0.060 0.000 0.791 26 G HN 0.674 nan 8.290 nan 0.000 0.538 27 F N -2.587 117.361 119.950 -0.002 0.000 2.706 27 F HA 0.623 5.141 4.527 -0.015 0.000 0.328 27 F C -0.181 175.658 175.800 0.064 0.000 1.123 27 F CA -1.431 56.573 58.000 0.007 0.000 0.978 27 F CB 0.596 39.545 39.000 -0.085 0.000 1.404 27 F HN -0.310 nan 8.300 nan 0.000 0.497 28 T N 2.648 117.389 114.554 0.312 0.000 3.474 28 T HA 0.051 4.391 4.350 -0.016 0.000 0.270 28 T C 0.729 175.650 174.700 0.369 0.000 1.079 28 T CA 0.054 62.295 62.100 0.235 0.000 1.110 28 T CB -0.873 68.123 68.868 0.213 0.000 1.087 28 T HN 0.586 nan 8.240 nan 0.000 0.784 29 F N 3.336 123.255 119.950 -0.052 0.000 2.115 29 F HA -0.255 4.263 4.527 -0.015 0.000 0.300 29 F C 2.488 178.395 175.800 0.179 0.000 1.092 29 F CA 2.047 60.061 58.000 0.024 0.000 1.245 29 F CB -0.320 38.531 39.000 -0.249 0.000 0.995 29 F HN 0.535 nan 8.300 nan 0.000 0.481 30 S N 0.505 116.320 115.700 0.192 0.000 2.500 30 S HA -0.178 4.282 4.470 -0.016 0.000 0.239 30 S C 1.750 176.325 174.600 -0.042 0.000 0.989 30 S CA 1.146 59.402 58.200 0.092 0.000 0.951 30 S CB -1.317 61.957 63.200 0.124 0.000 0.759 30 S HN 0.676 nan 8.310 nan 0.000 0.523 31 I N -3.733 116.825 120.570 -0.019 0.000 4.018 31 I HA 0.465 4.625 4.170 -0.016 0.000 0.337 31 I C -0.542 175.430 176.117 -0.242 0.000 1.327 31 I CA -0.773 60.459 61.300 -0.113 0.000 1.100 31 I CB -0.024 37.911 38.000 -0.108 0.000 1.025 31 I HN 0.015 nan 8.210 nan 0.000 0.396 32 Y N 3.911 124.061 120.300 -0.250 0.000 2.353 32 Y HA 0.577 5.117 4.550 -0.016 0.000 0.340 32 Y C -1.357 174.305 175.900 -0.397 0.000 0.972 32 Y CA -2.083 55.844 58.100 -0.287 0.000 1.157 32 Y CB 0.352 38.672 38.460 -0.233 0.000 1.157 32 Y HN 0.179 nan 8.280 nan 0.000 0.495 33 P HA 0.247 4.658 4.420 -0.016 0.000 0.268 33 P C -0.785 176.377 177.300 -0.231 0.000 1.204 33 P CA -0.037 62.864 63.100 -0.332 0.000 0.768 33 P CB 0.420 31.976 31.700 -0.239 0.000 0.842 34 M N 2.221 121.627 119.600 -0.323 0.000 2.716 34 M HA 0.637 5.107 4.480 -0.016 0.000 0.307 34 M C -0.476 175.795 176.300 -0.048 0.000 1.223 34 M CA -0.981 54.209 55.300 -0.183 0.000 0.871 34 M CB 1.811 34.282 32.600 -0.216 0.000 1.739 34 M HN 0.620 nan 8.290 nan 0.000 0.475 35 F N -0.785 118.991 119.950 -0.290 0.000 2.741 35 F HA 0.728 5.245 4.527 -0.015 0.000 0.313 35 F C -2.579 173.053 175.800 -0.280 0.000 1.153 35 F CA -1.081 56.837 58.000 -0.137 0.000 0.931 35 F CB 1.447 40.523 39.000 0.126 0.000 1.335 35 F HN 0.550 nan 8.300 nan 0.000 0.460 36 W N 3.054 123.934 121.300 -0.701 0.000 2.702 36 W HA 0.715 5.365 4.660 -0.017 0.000 0.331 36 W C -1.466 174.590 176.519 -0.772 0.000 1.049 36 W CA -1.212 55.804 57.345 -0.548 0.000 1.230 36 W CB 2.139 31.508 29.460 -0.151 0.000 1.408 36 W HN 0.480 nan 8.180 nan 0.000 0.492 37 V N 5.486 125.295 119.914 -0.174 0.000 2.655 37 V HA 0.596 4.706 4.120 -0.016 0.000 0.301 37 V C -0.561 175.642 176.094 0.181 0.000 1.082 37 V CA -0.895 61.347 62.300 -0.097 0.000 0.899 37 V CB 1.174 32.867 31.823 -0.217 0.000 1.014 37 V HN 0.688 nan 8.190 nan 0.000 0.429 38 R N 4.835 125.330 120.500 -0.010 0.000 2.797 38 R HA 0.839 5.170 4.340 -0.016 0.000 0.251 38 R C -0.779 175.488 176.300 -0.055 0.000 1.107 38 R CA -0.800 55.124 56.100 -0.293 0.000 1.084 38 R CB 1.600 31.362 30.300 -0.897 0.000 1.205 38 R HN 0.670 nan 8.270 nan 0.000 0.515 39 Q N 0.937 120.666 119.800 -0.119 0.000 2.476 39 Q HA 0.356 4.686 4.340 -0.016 0.000 0.236 39 Q C -1.828 174.164 176.000 -0.012 0.000 0.844 39 Q CA -0.475 55.348 55.803 0.034 0.000 0.972 39 Q CB 1.942 30.803 28.738 0.206 0.000 1.498 39 Q HN 0.890 nan 8.270 nan 0.000 0.454 40 A N 4.505 127.322 122.820 -0.004 0.000 2.351 40 A HA 0.699 5.010 4.320 -0.016 0.000 0.257 40 A C -2.431 175.180 177.584 0.045 0.000 1.087 40 A CA -1.020 51.027 52.037 0.017 0.000 0.798 40 A CB 0.090 19.106 19.000 0.026 0.000 1.033 40 A HN 0.530 nan 8.150 nan 0.000 0.488 41 P HA 0.418 nan 4.420 nan 0.000 0.284 41 P C 0.567 177.904 177.300 0.061 0.000 1.253 41 P CA 1.112 64.249 63.100 0.062 0.000 0.800 41 P CB 1.040 32.782 31.700 0.069 0.000 0.961 42 G N 0.281 109.116 108.800 0.059 0.000 2.198 42 G HA2 -0.199 3.752 3.960 -0.016 0.000 0.257 42 G HA3 -0.199 3.752 3.960 -0.016 0.000 0.257 42 G C -0.028 174.903 174.900 0.050 0.000 1.042 42 G CA 0.647 45.779 45.100 0.053 0.000 0.791 42 G HN 0.767 nan 8.290 nan 0.000 0.502 43 K N -1.562 118.870 120.400 0.054 0.000 2.617 43 K HA 0.724 5.035 4.320 -0.016 0.000 0.293 43 K C 0.766 177.405 176.600 0.065 0.000 1.034 43 K CA 0.260 56.580 56.287 0.055 0.000 0.884 43 K CB 0.368 32.898 32.500 0.051 0.000 1.541 43 K HN 0.756 nan 8.250 nan 0.000 0.409 44 G N 0.256 109.099 108.800 0.071 0.000 2.857 44 G HA2 0.499 4.449 3.960 -0.016 0.000 0.217 44 G HA3 0.499 4.449 3.960 -0.016 0.000 0.217 44 G C -0.951 174.017 174.900 0.114 0.000 1.357 44 G CA -0.922 44.230 45.100 0.087 0.000 1.033 44 G HN 0.419 nan 8.290 nan 0.000 0.571 45 L N 0.812 122.122 121.223 0.146 0.000 2.349 45 L HA 0.401 4.732 4.340 -0.016 0.000 0.275 45 L C -0.220 176.786 176.870 0.226 0.000 1.115 45 L CA -0.086 54.880 54.840 0.209 0.000 0.820 45 L CB 0.987 43.207 42.059 0.269 0.000 1.135 45 L HN 0.314 nan 8.230 nan 0.000 0.445 46 E N 3.487 123.824 120.200 0.228 0.000 2.260 46 E HA 0.133 4.473 4.350 -0.016 0.000 0.266 46 E C -1.141 175.622 176.600 0.270 0.000 0.887 46 E CA -0.567 55.973 56.400 0.233 0.000 0.777 46 E CB 2.044 31.806 29.700 0.103 0.000 1.205 46 E HN 0.484 nan 8.360 nan 0.000 0.414 47 W N 3.898 125.311 121.300 0.188 0.000 2.148 47 W HA 0.139 4.792 4.660 -0.011 0.000 0.347 47 W C -0.545 176.024 176.519 0.084 0.000 1.288 47 W CA -0.254 57.184 57.345 0.155 0.000 1.252 47 W CB 0.129 29.819 29.460 0.383 0.000 1.156 47 W HN 0.235 nan 8.180 nan 0.000 0.580 48 V N 2.146 121.863 119.914 -0.329 0.000 2.911 48 V HA 0.062 4.172 4.120 -0.016 0.000 0.237 48 V C 0.610 176.310 176.094 -0.657 0.000 1.156 48 V CA 1.550 63.582 62.300 -0.447 0.000 1.180 48 V CB 0.110 31.913 31.823 -0.033 0.000 0.932 48 V HN 0.767 nan 8.190 nan 0.000 0.483 49 S N -2.063 113.473 115.700 -0.274 0.000 2.627 49 S HA 0.491 4.951 4.470 -0.016 0.000 0.268 49 S C -1.931 172.990 174.600 0.536 0.000 1.130 49 S CA -0.769 57.384 58.200 -0.078 0.000 0.819 49 S CB 1.697 64.754 63.200 -0.240 0.000 1.100 49 S HN 0.404 nan 8.310 nan 0.000 0.465 50 W N 1.347 122.882 121.300 0.391 0.000 3.127 50 W HA 0.828 5.481 4.660 -0.010 0.000 0.330 50 W C -2.080 174.564 176.519 0.209 0.000 1.187 50 W CA -0.761 56.845 57.345 0.435 0.000 1.198 50 W CB 1.124 30.930 29.460 0.578 0.000 1.408 50 W HN 0.918 nan 8.180 nan 0.000 0.529 51 I N 4.234 124.411 120.570 -0.656 0.000 2.730 51 I HA 0.642 4.802 4.170 -0.016 0.000 0.298 51 I C 0.548 175.841 176.117 -1.373 0.000 1.089 51 I CA -0.901 59.960 61.300 -0.732 0.000 1.041 51 I CB 1.800 39.649 38.000 -0.252 0.000 1.235 51 I HN 0.682 nan 8.210 nan 0.000 0.423 52 G N 5.392 113.590 108.800 -1.004 0.000 2.606 52 G HA2 0.288 4.239 3.960 -0.016 0.000 0.252 52 G HA3 0.288 4.239 3.960 -0.016 0.000 0.252 52 G C -2.007 172.654 174.900 -0.397 0.000 1.206 52 G CA -0.849 43.847 45.100 -0.674 0.000 0.861 52 G HN 0.482 nan 8.290 nan 0.000 0.561 53 P HA -0.149 nan 4.420 nan 0.000 0.216 53 P C 2.167 179.386 177.300 -0.135 0.000 1.153 53 P CA 1.917 64.882 63.100 -0.225 0.000 0.848 53 P CB -0.107 31.481 31.700 -0.187 0.000 0.787 54 S N -0.564 115.078 115.700 -0.097 0.000 2.409 54 S HA -0.218 4.242 4.470 -0.016 0.000 0.237 54 S C 2.099 176.683 174.600 -0.025 0.000 1.060 54 S CA 1.884 60.060 58.200 -0.039 0.000 1.052 54 S CB -2.010 61.184 63.200 -0.009 0.000 0.871 54 S HN 0.400 nan 8.310 nan 0.000 0.465 55 G N 0.687 109.453 108.800 -0.058 0.000 2.304 55 G HA2 -0.234 3.717 3.960 -0.016 0.000 0.252 55 G HA3 -0.234 3.717 3.960 -0.016 0.000 0.252 55 G C 0.810 175.716 174.900 0.010 0.000 1.014 55 G CA 0.309 45.401 45.100 -0.013 0.000 0.619 55 G HN 1.294 nan 8.290 nan 0.000 0.525 56 G N -0.347 108.462 108.800 0.015 0.000 3.042 56 G HA2 0.520 4.471 3.960 -0.016 0.000 0.212 56 G HA3 0.520 4.471 3.960 -0.016 0.000 0.212 56 G C 0.325 175.277 174.900 0.086 0.000 1.166 56 G CA 0.373 45.505 45.100 0.054 0.000 0.767 56 G HN 0.582 nan 8.290 nan 0.000 0.546 57 I N 1.392 122.006 120.570 0.073 0.000 2.499 57 I HA 0.356 4.516 4.170 -0.016 0.000 0.288 57 I C -0.411 175.820 176.117 0.190 0.000 1.048 57 I CA -0.640 60.772 61.300 0.187 0.000 1.062 57 I CB 2.608 40.790 38.000 0.302 0.000 1.238 57 I HN 0.043 nan 8.210 nan 0.000 0.426 58 T N 2.742 117.468 114.554 0.285 0.000 2.907 58 T HA 0.666 5.007 4.350 -0.016 0.000 0.292 58 T C -0.704 174.222 174.700 0.376 0.000 1.043 58 T CA -0.949 61.305 62.100 0.257 0.000 1.003 58 T CB 2.466 71.452 68.868 0.196 0.000 1.084 58 T HN 0.412 nan 8.240 nan 0.000 0.483 59 K N 0.731 121.333 120.400 0.338 0.000 2.482 59 K HA 0.558 4.869 4.320 -0.016 0.000 0.257 59 K C -1.803 174.837 176.600 0.067 0.000 0.969 59 K CA -0.904 55.608 56.287 0.375 0.000 0.842 59 K CB 2.522 35.323 32.500 0.502 0.000 1.359 59 K HN 0.713 nan 8.250 nan 0.000 0.441 60 Y N -0.233 120.324 120.300 0.428 0.000 2.433 60 Y HA 0.325 4.866 4.550 -0.016 0.000 0.337 60 Y C -0.126 175.687 175.900 -0.144 0.000 1.026 60 Y CA -0.919 57.192 58.100 0.018 0.000 1.037 60 Y CB 2.146 40.629 38.460 0.038 0.000 1.245 60 Y HN 0.748 nan 8.280 nan 0.000 0.443 61 A N 1.536 124.005 122.820 -0.585 0.000 2.520 61 A HA 0.051 4.361 4.320 -0.016 0.000 0.235 61 A C 0.540 178.066 177.584 -0.097 0.000 1.065 61 A CA 0.058 51.850 52.037 -0.409 0.000 0.764 61 A CB 0.165 18.735 19.000 -0.718 0.000 1.002 61 A HN 0.852 nan 8.150 nan 0.000 0.502 62 D N 0.983 121.385 120.400 0.004 0.000 2.350 62 D HA -0.060 4.571 4.640 -0.016 0.000 0.216 62 D C 1.876 178.137 176.300 -0.064 0.000 0.968 62 D CA 1.630 55.632 54.000 0.003 0.000 0.894 62 D CB -0.086 40.743 40.800 0.047 0.000 0.909 62 D HN 0.521 nan 8.370 nan 0.000 0.520 63 S N -0.330 115.298 115.700 -0.120 0.000 2.414 63 S HA -0.062 4.399 4.470 -0.016 0.000 0.227 63 S C 2.008 176.444 174.600 -0.273 0.000 1.022 63 S CA 0.747 58.850 58.200 -0.160 0.000 0.958 63 S CB -0.006 63.099 63.200 -0.159 0.000 0.797 63 S HN 0.356 nan 8.310 nan 0.000 0.493 64 V N -1.440 118.256 119.914 -0.363 0.000 3.477 64 V HA 0.420 4.531 4.120 -0.016 0.000 0.297 64 V C 0.229 176.109 176.094 -0.358 0.000 1.433 64 V CA -0.492 61.440 62.300 -0.612 0.000 1.052 64 V CB -0.473 30.697 31.823 -1.087 0.000 0.895 64 V HN 0.163 nan 8.190 nan 0.000 0.438 65 K N 2.140 122.422 120.400 -0.198 0.000 2.485 65 K HA 0.407 4.718 4.320 -0.016 0.000 0.277 65 K C 1.331 177.810 176.600 -0.202 0.000 0.990 65 K CA 1.502 57.682 56.287 -0.178 0.000 0.994 65 K CB 0.094 32.572 32.500 -0.037 0.000 0.906 65 K HN 1.077 nan 8.250 nan 0.000 0.488 66 G N 3.028 111.667 108.800 -0.268 0.000 2.189 66 G HA2 -0.360 3.590 3.960 -0.016 0.000 0.267 66 G HA3 -0.360 3.590 3.960 -0.016 0.000 0.267 66 G C 1.001 175.832 174.900 -0.114 0.000 0.975 66 G CA 0.883 45.880 45.100 -0.170 0.000 0.644 66 G HN 0.696 nan 8.290 nan 0.000 0.537 67 R N -1.808 118.633 120.500 -0.097 0.000 2.383 67 R HA 0.456 4.786 4.340 -0.016 0.000 0.205 67 R C -0.031 176.466 176.300 0.327 0.000 0.875 67 R CA -0.020 56.120 56.100 0.067 0.000 1.039 67 R CB 0.382 30.703 30.300 0.035 0.000 1.267 67 R HN 0.172 nan 8.270 nan 0.000 0.635 68 F N 0.522 120.370 119.950 -0.170 0.000 2.492 68 F HA 0.447 4.964 4.527 -0.015 0.000 0.327 68 F C -0.304 175.442 175.800 -0.092 0.000 1.079 68 F CA -0.949 56.988 58.000 -0.105 0.000 0.967 68 F CB 2.199 41.188 39.000 -0.019 0.000 1.169 68 F HN -0.235 nan 8.300 nan 0.000 0.472 69 T N 3.553 118.220 114.554 0.187 0.000 2.840 69 T HA 0.493 4.834 4.350 -0.016 0.000 0.287 69 T C -0.433 174.454 174.700 0.312 0.000 0.991 69 T CA -0.402 61.872 62.100 0.291 0.000 0.964 69 T CB 1.625 70.578 68.868 0.143 0.000 0.954 69 T HN 0.493 nan 8.240 nan 0.000 0.438 70 I N 3.244 124.086 120.570 0.453 0.000 2.662 70 I HA 0.624 4.785 4.170 -0.016 0.000 0.291 70 I C -0.089 176.204 176.117 0.293 0.000 1.046 70 I CA 0.499 62.002 61.300 0.339 0.000 1.361 70 I CB 0.693 38.864 38.000 0.284 0.000 1.429 70 I HN 0.902 nan 8.210 nan 0.000 0.558 71 S N 6.131 122.018 115.700 0.312 0.000 2.578 71 S HA 0.632 5.092 4.470 -0.016 0.000 0.272 71 S C -1.162 173.638 174.600 0.332 0.000 1.145 71 S CA -1.229 57.135 58.200 0.273 0.000 0.835 71 S CB 1.550 64.890 63.200 0.234 0.000 1.104 71 S HN 0.882 nan 8.310 nan 0.000 0.458 72 R N 0.188 120.859 120.500 0.285 0.000 2.771 72 R HA 0.714 5.044 4.340 -0.016 0.000 0.274 72 R C -2.116 174.353 176.300 0.281 0.000 0.987 72 R CA -0.703 55.580 56.100 0.304 0.000 0.908 72 R CB 1.710 32.210 30.300 0.333 0.000 1.213 72 R HN 0.622 nan 8.270 nan 0.000 0.468 73 D N 1.634 122.180 120.400 0.244 0.000 2.461 73 D HA 0.180 4.811 4.640 -0.016 0.000 0.240 73 D C -0.238 176.106 176.300 0.074 0.000 1.094 73 D CA -0.510 53.591 54.000 0.167 0.000 0.868 73 D CB 1.211 42.133 40.800 0.203 0.000 1.062 73 D HN 0.490 nan 8.370 nan 0.000 0.530 74 N N 1.212 120.003 118.700 0.152 0.000 2.069 74 N HA -0.199 4.531 4.740 -0.016 0.000 0.191 74 N C 1.860 177.402 175.510 0.053 0.000 1.031 74 N CA 1.553 54.711 53.050 0.180 0.000 0.852 74 N CB -0.242 38.355 38.487 0.183 0.000 1.018 74 N HN 0.536 nan 8.380 nan 0.000 0.423 75 S N 0.481 116.200 115.700 0.032 0.000 2.382 75 S HA -0.040 4.420 4.470 -0.016 0.000 0.228 75 S C 1.574 176.151 174.600 -0.038 0.000 1.027 75 S CA 0.902 59.102 58.200 0.001 0.000 0.991 75 S CB -0.099 63.106 63.200 0.008 0.000 0.823 75 S HN 0.206 nan 8.310 nan 0.000 0.469 76 K N 0.724 121.095 120.400 -0.048 0.000 2.487 76 K HA 0.157 4.468 4.320 -0.016 0.000 0.192 76 K C -0.080 176.402 176.600 -0.197 0.000 1.027 76 K CA 0.106 56.344 56.287 -0.081 0.000 1.054 76 K CB -0.143 32.348 32.500 -0.015 0.000 0.824 76 K HN 0.305 nan 8.250 nan 0.000 0.510 77 N N 1.901 120.428 118.700 -0.289 0.000 2.725 77 N HA -0.125 4.606 4.740 -0.016 0.000 0.251 77 N C -1.376 173.563 175.510 -0.952 0.000 1.031 77 N CA 1.240 53.920 53.050 -0.618 0.000 0.720 77 N CB -1.048 37.177 38.487 -0.436 0.000 0.930 77 N HN 0.169 nan 8.380 nan 0.000 0.543 78 T N -0.191 113.822 114.554 -0.902 0.000 2.912 78 T HA 0.535 4.875 4.350 -0.016 0.000 0.299 78 T C 0.012 174.311 174.700 -0.668 0.000 1.052 78 T CA -0.665 60.968 62.100 -0.778 0.000 0.996 78 T CB 2.766 71.282 68.868 -0.587 0.000 1.070 78 T HN 0.118 nan 8.240 nan 0.000 0.465 79 L N 2.780 123.667 121.223 -0.560 0.000 2.329 79 L HA 0.657 4.988 4.340 -0.016 0.000 0.279 79 L C -1.573 175.130 176.870 -0.278 0.000 1.014 79 L CA -0.901 53.818 54.840 -0.202 0.000 0.814 79 L CB 1.287 43.307 42.059 -0.065 0.000 1.257 79 L HN 0.762 nan 8.230 nan 0.000 0.424 80 Y N 3.954 124.465 120.300 0.350 0.000 2.485 80 Y HA 0.475 5.016 4.550 -0.016 0.000 0.345 80 Y C -0.314 175.728 175.900 0.237 0.000 0.998 80 Y CA -0.792 57.472 58.100 0.274 0.000 1.059 80 Y CB 2.294 40.814 38.460 0.099 0.000 1.234 80 Y HN 0.326 nan 8.280 nan 0.000 0.461 81 L N 3.244 124.460 121.223 -0.012 0.000 2.401 81 L HA 0.361 4.692 4.340 -0.016 0.000 0.263 81 L C -1.135 175.498 176.870 -0.396 0.000 1.004 81 L CA -0.747 53.837 54.840 -0.428 0.000 0.881 81 L CB 1.344 42.670 42.059 -1.221 0.000 1.219 81 L HN 0.665 nan 8.230 nan 0.000 0.441 82 Q N 4.648 124.299 119.800 -0.249 0.000 2.337 82 Q HA 0.403 4.734 4.340 -0.016 0.000 0.255 82 Q C -0.972 174.751 176.000 -0.462 0.000 0.997 82 Q CA 0.408 56.044 55.803 -0.278 0.000 0.925 82 Q CB 0.991 29.642 28.738 -0.146 0.000 1.212 82 Q HN 0.532 nan 8.270 nan 0.000 0.436 83 M N 3.690 122.885 119.600 -0.675 0.000 2.268 83 M HA 0.473 4.943 4.480 -0.016 0.000 0.344 83 M C -0.451 175.579 176.300 -0.450 0.000 1.106 83 M CA -0.635 54.011 55.300 -1.090 0.000 1.010 83 M CB 1.468 33.186 32.600 -1.469 0.000 1.649 83 M HN 0.491 nan 8.290 nan 0.000 0.443 84 N N 0.554 119.155 118.700 -0.164 0.000 2.362 84 N HA 0.386 5.116 4.740 -0.016 0.000 0.299 84 N C -0.586 174.975 175.510 0.085 0.000 1.170 84 N CA -0.306 52.729 53.050 -0.025 0.000 0.825 84 N CB 1.945 40.434 38.487 0.003 0.000 1.299 84 N HN 0.723 nan 8.380 nan 0.000 0.502 85 S N 0.034 115.757 115.700 0.038 0.000 3.797 85 S HA -0.157 4.303 4.470 -0.016 0.000 0.374 85 S C -0.036 174.614 174.600 0.082 0.000 0.970 85 S CA 0.099 58.330 58.200 0.052 0.000 1.177 85 S CB -1.551 61.679 63.200 0.050 0.000 0.891 85 S HN 0.397 nan 8.310 nan 0.000 0.491 86 L N 1.303 122.566 121.223 0.067 0.000 2.417 86 L HA 0.467 4.798 4.340 -0.016 0.000 0.268 86 L C 1.137 178.049 176.870 0.069 0.000 1.158 86 L CA 0.007 54.902 54.840 0.092 0.000 0.819 86 L CB 0.437 42.528 42.059 0.053 0.000 1.112 86 L HN 0.236 nan 8.230 nan 0.000 0.458 87 R N 0.984 121.533 120.500 0.081 0.000 2.832 87 R HA 0.472 4.803 4.340 -0.016 0.000 0.271 87 R C 0.659 177.004 176.300 0.074 0.000 0.996 87 R CA -0.335 55.802 56.100 0.062 0.000 0.977 87 R CB 1.735 32.064 30.300 0.049 0.000 1.168 87 R HN 0.769 nan 8.270 nan 0.000 0.482 88 A N 1.663 124.523 122.820 0.066 0.000 1.948 88 A HA -0.211 4.100 4.320 -0.016 0.000 0.220 88 A C 1.660 179.294 177.584 0.083 0.000 1.177 88 A CA 1.917 54.000 52.037 0.078 0.000 0.636 88 A CB -0.372 18.669 19.000 0.068 0.000 0.815 88 A HN 0.805 nan 8.150 nan 0.000 0.449 89 E N 0.037 120.278 120.200 0.069 0.000 2.347 89 E HA -0.185 4.155 4.350 -0.016 0.000 0.196 89 E C 0.425 177.077 176.600 0.087 0.000 1.008 89 E CA 1.136 57.576 56.400 0.067 0.000 0.852 89 E CB -0.578 29.149 29.700 0.045 0.000 0.783 89 E HN 0.536 nan 8.360 nan 0.000 0.505 90 D N 1.613 122.084 120.400 0.117 0.000 2.309 90 D HA -0.053 4.578 4.640 -0.016 0.000 0.212 90 D C 0.034 176.483 176.300 0.249 0.000 0.968 90 D CA 0.707 54.829 54.000 0.202 0.000 0.882 90 D CB -0.313 40.632 40.800 0.243 0.000 0.918 90 D HN 0.117 nan 8.370 nan 0.000 0.503 91 T N 1.453 116.109 114.554 0.170 0.000 2.778 91 T HA 0.312 4.652 4.350 -0.016 0.000 0.282 91 T C 0.266 175.055 174.700 0.147 0.000 0.983 91 T CA 0.256 62.455 62.100 0.165 0.000 1.193 91 T CB 0.486 69.429 68.868 0.125 0.000 0.938 91 T HN 0.170 nan 8.240 nan 0.000 0.523 92 A N 3.480 126.416 122.820 0.193 0.000 2.515 92 A HA 0.659 4.969 4.320 -0.016 0.000 0.292 92 A C -0.318 177.293 177.584 0.046 0.000 1.065 92 A CA -0.990 51.060 52.037 0.023 0.000 0.641 92 A CB 0.959 19.816 19.000 -0.238 0.000 1.306 92 A HN 0.531 nan 8.150 nan 0.000 0.441 93 T N 1.294 115.792 114.554 -0.093 0.000 2.806 93 T HA 0.573 4.913 4.350 -0.016 0.000 0.290 93 T C -1.317 173.207 174.700 -0.294 0.000 0.966 93 T CA 0.552 62.572 62.100 -0.133 0.000 1.060 93 T CB -0.051 68.676 68.868 -0.236 0.000 0.927 93 T HN 0.316 nan 8.240 nan 0.000 0.485 94 Y N 2.517 122.692 120.300 -0.209 0.000 2.331 94 Y HA 0.492 5.032 4.550 -0.016 0.000 0.338 94 Y C -0.357 175.497 175.900 -0.076 0.000 0.992 94 Y CA -1.104 56.960 58.100 -0.061 0.000 1.121 94 Y CB 0.742 39.195 38.460 -0.011 0.000 1.184 94 Y HN 0.563 nan 8.280 nan 0.000 0.469 95 Y N 1.641 122.167 120.300 0.376 0.000 2.468 95 Y HA 0.577 5.118 4.550 -0.016 0.000 0.342 95 Y C 0.253 176.244 175.900 0.151 0.000 1.021 95 Y CA -1.539 56.743 58.100 0.304 0.000 1.079 95 Y CB 1.260 39.952 38.460 0.386 0.000 1.226 95 Y HN 0.722 nan 8.280 nan 0.000 0.460 96 c N 0.916 119.517 118.600 0.003 0.000 2.397 96 c HA 1.030 5.590 4.570 -0.016 0.000 0.343 96 c C -0.141 173.727 174.090 -0.370 0.000 1.188 96 c CA -0.469 55.523 56.329 -0.563 0.000 1.992 96 c CB 0.381 42.127 42.510 -1.275 0.000 2.358 96 c HN 1.100 nan 8.230 nan 0.000 0.518 97 A N 2.689 125.256 122.820 -0.422 0.000 2.594 97 A HA 0.914 5.225 4.320 -0.016 0.000 0.291 97 A C -0.749 176.704 177.584 -0.219 0.000 1.105 97 A CA -0.856 50.924 52.037 -0.429 0.000 0.694 97 A CB 1.282 19.646 19.000 -1.061 0.000 1.291 97 A HN 1.272 nan 8.150 nan 0.000 0.410 98 R N 0.731 121.099 120.500 -0.220 0.000 2.604 98 R HA 0.623 4.954 4.340 -0.016 0.000 0.287 98 R C -0.545 175.683 176.300 -0.120 0.000 0.970 98 R CA -0.325 55.662 56.100 -0.188 0.000 0.946 98 R CB 1.390 31.462 30.300 -0.380 0.000 1.127 98 R HN 0.776 nan 8.270 nan 0.000 0.473 99 E N 2.211 122.378 120.200 -0.054 0.000 2.229 99 E HA 0.267 4.608 4.350 -0.016 0.000 0.283 99 E C -0.397 176.114 176.600 -0.148 0.000 1.030 99 E CA -0.689 55.646 56.400 -0.110 0.000 0.836 99 E CB 1.068 30.692 29.700 -0.127 0.000 1.068 99 E HN 0.801 nan 8.360 nan 0.000 0.401 100 G N 4.171 112.695 108.800 -0.460 0.000 2.406 100 G HA2 0.042 3.992 3.960 -0.016 0.000 0.251 100 G HA3 0.042 3.992 3.960 -0.016 0.000 0.251 100 G C -0.082 174.473 174.900 -0.576 0.000 1.271 100 G CA -0.485 44.301 45.100 -0.524 0.000 0.859 100 G HN 0.762 nan 8.290 nan 0.000 0.540 101 H N 1.498 120.416 119.070 -0.254 0.000 3.073 101 H HA -0.119 4.428 4.556 -0.015 0.000 0.340 101 H C 1.035 176.248 175.328 -0.193 0.000 1.054 101 H CA 0.725 56.632 56.048 -0.236 0.000 1.372 101 H CB 0.328 30.007 29.762 -0.137 0.000 1.314 101 H HN 0.839 nan 8.280 nan 0.000 0.603 102 N N 0.598 119.190 118.700 -0.180 0.000 2.747 102 N HA -0.213 4.518 4.740 -0.016 0.000 0.249 102 N C -1.559 173.900 175.510 -0.086 0.000 1.107 102 N CA 1.493 54.469 53.050 -0.124 0.000 0.707 102 N CB -1.625 36.849 38.487 -0.022 0.000 1.054 102 N HN 0.781 nan 8.380 nan 0.000 0.555 103 D N -2.605 117.654 120.400 -0.235 0.000 2.622 103 D HA 0.435 5.065 4.640 -0.016 0.000 0.255 103 D C 0.020 175.985 176.300 -0.559 0.000 1.246 103 D CA 0.328 53.971 54.000 -0.595 0.000 0.795 103 D CB 0.257 40.639 40.800 -0.696 0.000 1.369 103 D HN 0.238 nan 8.370 nan 0.000 0.425 104 W N -1.003 120.061 121.300 -0.393 0.000 0.686 104 W HA -0.208 4.445 4.660 -0.012 0.000 0.232 104 W C -0.103 176.053 176.519 -0.606 0.000 0.971 104 W CA -0.429 56.684 57.345 -0.388 0.000 0.353 104 W CB -1.832 27.461 29.460 -0.278 0.000 1.975 104 W HN 0.423 nan 8.180 nan 0.000 0.974 105 Y N -0.498 119.547 120.300 -0.425 0.000 2.519 105 Y HA 0.806 5.346 4.550 -0.018 0.000 0.324 105 Y C -0.009 175.460 175.900 -0.719 0.000 1.214 105 Y CA -2.466 55.205 58.100 -0.715 0.000 1.260 105 Y CB 0.180 38.435 38.460 -0.341 0.000 1.311 105 Y HN -0.112 nan 8.280 nan 0.000 0.505 106 F N 0.719 120.721 119.950 0.088 0.000 2.375 106 F HA 0.290 4.808 4.527 -0.014 0.000 0.361 106 F C 0.641 176.520 175.800 0.131 0.000 1.117 106 F CA -0.825 57.120 58.000 -0.092 0.000 1.037 106 F CB 1.261 40.067 39.000 -0.323 0.000 1.192 106 F HN 0.585 nan 8.300 nan 0.000 0.452 107 D N 1.867 122.338 120.400 0.118 0.000 2.117 107 D HA -0.091 4.539 4.640 -0.016 0.000 0.197 107 D C -0.176 176.226 176.300 0.170 0.000 0.987 107 D CA 1.632 55.702 54.000 0.118 0.000 0.829 107 D CB 0.272 41.036 40.800 -0.060 0.000 0.961 107 D HN 0.338 nan 8.370 nan 0.000 0.460 108 L N -1.002 120.299 121.223 0.129 0.000 2.549 108 L HA 0.453 4.783 4.340 -0.016 0.000 0.259 108 L C -2.212 174.754 176.870 0.160 0.000 0.934 108 L CA -0.652 54.278 54.840 0.149 0.000 0.865 108 L CB 1.417 43.437 42.059 -0.065 0.000 1.352 108 L HN -0.160 nan 8.230 nan 0.000 0.410 109 W N 3.020 124.350 121.300 0.051 0.000 2.844 109 W HA 0.796 5.446 4.660 -0.018 0.000 0.340 109 W C 0.622 177.195 176.519 0.090 0.000 1.093 109 W CA -0.200 57.190 57.345 0.075 0.000 1.212 109 W CB 2.086 31.577 29.460 0.053 0.000 1.422 109 W HN 0.834 nan 8.180 nan 0.000 0.515 110 G N 0.250 109.237 108.800 0.312 0.000 2.588 110 G HA2 0.434 4.385 3.960 -0.016 0.000 0.278 110 G HA3 0.434 4.385 3.960 -0.016 0.000 0.278 110 G C 0.905 176.019 174.900 0.356 0.000 1.307 110 G CA 0.008 45.262 45.100 0.256 0.000 1.016 110 G HN 0.678 nan 8.290 nan 0.000 0.503 111 R N -1.296 119.365 120.500 0.268 0.000 2.200 111 R HA 0.489 4.819 4.340 -0.016 0.000 0.208 111 R C 1.462 177.960 176.300 0.329 0.000 1.033 111 R CA 1.602 57.865 56.100 0.272 0.000 1.000 111 R CB -1.036 29.358 30.300 0.158 0.000 0.906 111 R HN 2.640 nan 8.270 nan 0.000 0.462 112 G N -2.494 106.439 108.800 0.222 0.000 2.617 112 G HA2 0.248 4.198 3.960 -0.016 0.000 0.686 112 G HA3 0.248 4.198 3.960 -0.016 0.000 0.686 112 G C -0.332 174.540 174.900 -0.047 0.000 1.214 112 G CA -0.039 44.965 45.100 -0.160 0.000 0.796 112 G HN 0.908 nan 8.290 nan 0.000 0.654 113 T N 0.539 115.051 114.554 -0.071 0.000 2.982 113 T HA 0.598 4.939 4.350 -0.016 0.000 0.321 113 T C -0.894 173.810 174.700 0.007 0.000 1.229 113 T CA -0.534 61.560 62.100 -0.010 0.000 1.044 113 T CB 1.301 70.183 68.868 0.025 0.000 1.184 113 T HN 1.067 nan 8.240 nan 0.000 0.477 114 L N 5.527 126.748 121.223 -0.004 0.000 2.296 114 L HA 0.785 5.116 4.340 -0.016 0.000 0.286 114 L C -0.277 176.599 176.870 0.011 0.000 1.023 114 L CA -0.824 54.029 54.840 0.021 0.000 0.812 114 L CB 1.229 43.279 42.059 -0.014 0.000 1.223 114 L HN 0.618 nan 8.230 nan 0.000 0.421 115 V N 1.529 121.483 119.914 0.066 0.000 2.417 115 V HA 0.559 4.669 4.120 -0.016 0.000 0.291 115 V C -0.170 175.950 176.094 0.043 0.000 1.024 115 V CA -0.166 62.130 62.300 -0.006 0.000 0.861 115 V CB 1.539 33.288 31.823 -0.124 0.000 0.985 115 V HN 0.754 nan 8.190 nan 0.000 0.436 116 T N 5.370 119.924 114.554 0.001 0.000 2.788 116 T HA 0.460 4.800 4.350 -0.016 0.000 0.296 116 T C -0.157 174.578 174.700 0.059 0.000 1.009 116 T CA -0.236 61.880 62.100 0.026 0.000 0.949 116 T CB 1.199 70.020 68.868 -0.077 0.000 0.946 116 T HN 0.691 nan 8.240 nan 0.000 0.453 117 V N 4.139 124.112 119.914 0.098 0.000 2.284 117 V HA 0.542 4.653 4.120 -0.016 0.000 0.260 117 V C 0.309 176.484 176.094 0.135 0.000 1.084 117 V CA -0.274 62.084 62.300 0.097 0.000 0.894 117 V CB 0.186 32.059 31.823 0.085 0.000 1.119 117 V HN 0.894 nan 8.190 nan 0.000 0.484 118 S N 2.702 118.505 115.700 0.171 0.000 2.546 118 S HA 0.420 4.880 4.470 -0.016 0.000 0.274 118 S C 0.802 175.491 174.600 0.149 0.000 1.121 118 S CA 0.120 58.436 58.200 0.195 0.000 0.887 118 S CB 2.306 65.738 63.200 0.387 0.000 1.094 118 S HN 0.750 nan 8.310 nan 0.000 0.474 119 S N 2.466 118.212 115.700 0.077 0.000 2.575 119 S HA 0.441 4.901 4.470 -0.016 0.000 0.215 119 S C 0.896 175.512 174.600 0.027 0.000 0.966 119 S CA 0.158 58.388 58.200 0.049 0.000 0.911 119 S CB -0.402 62.810 63.200 0.022 0.000 0.780 119 S HN 1.168 nan 8.310 nan 0.000 0.514 120 A N 2.030 124.841 122.820 -0.015 0.000 2.386 120 A HA 0.595 4.905 4.320 -0.016 0.000 0.246 120 A C 0.625 178.256 177.584 0.078 0.000 1.089 120 A CA -0.217 51.752 52.037 -0.114 0.000 0.790 120 A CB 0.115 18.804 19.000 -0.518 0.000 1.042 120 A HN 0.625 nan 8.150 nan 0.000 0.497 121 S N -0.376 115.365 115.700 0.068 0.000 2.690 121 S HA 0.605 5.065 4.470 -0.016 0.000 0.291 121 S C 0.278 175.061 174.600 0.305 0.000 1.138 121 S CA -0.031 58.267 58.200 0.163 0.000 1.013 121 S CB 1.205 64.457 63.200 0.087 0.000 1.053 121 S HN 1.257 nan 8.310 nan 0.000 0.539 122 T N -0.610 114.104 114.554 0.266 0.000 2.907 122 T HA 0.466 4.806 4.350 -0.016 0.000 0.298 122 T C -0.562 174.288 174.700 0.250 0.000 1.017 122 T CA -0.476 61.808 62.100 0.308 0.000 1.118 122 T CB 0.281 69.277 68.868 0.214 0.000 0.948 122 T HN 0.763 nan 8.240 nan 0.000 0.531 123 K N 2.717 123.286 120.400 0.281 0.000 2.541 123 K HA 0.616 4.926 4.320 -0.016 0.000 0.250 123 K C 0.130 176.820 176.600 0.150 0.000 0.950 123 K CA -0.489 55.906 56.287 0.181 0.000 0.805 123 K CB 1.380 33.970 32.500 0.150 0.000 1.166 123 K HN 0.884 nan 8.250 nan 0.000 0.430 124 G N 4.449 113.307 108.800 0.097 0.000 2.491 124 G HA2 0.284 4.234 3.960 -0.016 0.000 0.242 124 G HA3 0.284 4.234 3.960 -0.016 0.000 0.242 124 G C -2.205 172.671 174.900 -0.040 0.000 1.266 124 G CA -1.069 44.035 45.100 0.007 0.000 0.844 124 G HN 0.603 nan 8.290 nan 0.000 0.571 125 P HA 0.190 nan 4.420 nan 0.000 0.272 125 P C -0.435 176.794 177.300 -0.119 0.000 1.230 125 P CA -0.307 62.739 63.100 -0.088 0.000 0.788 125 P CB 1.212 32.754 31.700 -0.263 0.000 0.949 126 S N 0.379 115.992 115.700 -0.146 0.000 2.451 126 S HA 0.374 4.834 4.470 -0.016 0.000 0.301 126 S C -0.183 174.079 174.600 -0.563 0.000 1.116 126 S CA -0.672 57.301 58.200 -0.378 0.000 1.093 126 S CB 1.059 64.040 63.200 -0.366 0.000 1.017 126 S HN 0.212 nan 8.310 nan 0.000 0.482 127 V N 4.751 124.292 119.914 -0.622 0.000 2.347 127 V HA 0.514 4.624 4.120 -0.016 0.000 0.280 127 V C -1.112 174.657 176.094 -0.542 0.000 1.021 127 V CA -0.343 61.681 62.300 -0.461 0.000 0.847 127 V CB 0.229 31.899 31.823 -0.255 0.000 0.990 127 V HN 0.730 nan 8.190 nan 0.000 0.444 128 F N 6.318 126.284 119.950 0.026 0.000 2.556 128 F HA 0.739 5.256 4.527 -0.016 0.000 0.327 128 F C -2.337 173.493 175.800 0.050 0.000 1.059 128 F CA -2.919 55.101 58.000 0.034 0.000 0.953 128 F CB 1.776 40.797 39.000 0.034 0.000 1.227 128 F HN 0.265 nan 8.300 nan 0.000 0.478 129 P HA 0.392 nan 4.420 nan 0.000 0.304 129 P C -1.078 176.320 177.300 0.163 0.000 1.360 129 P CA -0.376 62.837 63.100 0.188 0.000 0.869 129 P CB 1.195 32.989 31.700 0.156 0.000 0.988 130 L N 2.546 123.867 121.223 0.164 0.000 2.356 130 L HA 0.428 4.758 4.340 -0.016 0.000 0.282 130 L C 1.003 177.936 176.870 0.106 0.000 1.132 130 L CA -0.677 54.233 54.840 0.117 0.000 0.923 130 L CB -0.090 42.036 42.059 0.111 0.000 1.278 130 L HN 0.386 nan 8.230 nan 0.000 0.436 131 A N 6.022 128.895 122.820 0.088 0.000 2.531 131 A HA 0.379 4.689 4.320 -0.016 0.000 0.236 131 A C -2.098 175.514 177.584 0.047 0.000 1.062 131 A CA -0.794 51.288 52.037 0.074 0.000 0.760 131 A CB -0.395 18.643 19.000 0.065 0.000 0.995 131 A HN 0.392 nan 8.150 nan 0.000 0.501 132 P HA 0.351 nan 4.420 nan 0.000 0.279 132 P C -0.426 176.886 177.300 0.020 0.000 1.239 132 P CA -0.062 63.046 63.100 0.013 0.000 0.789 132 P CB 1.485 33.186 31.700 0.003 0.000 0.933 133 S N 0.272 115.979 115.700 0.011 0.000 2.607 133 S HA 0.316 4.776 4.470 -0.016 0.000 0.273 133 S C 1.273 175.877 174.600 0.008 0.000 1.148 133 S CA -0.431 57.777 58.200 0.013 0.000 0.833 133 S CB 0.994 64.201 63.200 0.012 0.000 1.130 133 S HN 0.333 nan 8.310 nan 0.000 0.470 134 S N 1.818 117.523 115.700 0.009 0.000 2.383 134 S HA -0.068 4.392 4.470 -0.016 0.000 0.229 134 S C 1.284 175.886 174.600 0.004 0.000 1.030 134 S CA 0.974 59.178 58.200 0.007 0.000 1.002 134 S CB -0.166 63.038 63.200 0.007 0.000 0.829 134 S HN 0.540 nan 8.310 nan 0.000 0.467 135 K N 1.783 122.186 120.400 0.004 0.000 2.505 135 K HA 0.174 4.484 4.320 -0.016 0.000 0.192 135 K C 1.249 177.850 176.600 0.002 0.000 1.025 135 K CA 0.347 56.636 56.287 0.003 0.000 1.086 135 K CB 0.093 32.594 32.500 0.002 0.000 0.840 135 K HN 0.500 nan 8.250 nan 0.000 0.514 136 S N -0.831 114.870 115.700 0.001 0.000 2.754 136 S HA 0.156 4.616 4.470 -0.016 0.000 0.247 136 S C 0.033 174.628 174.600 -0.008 0.000 1.031 136 S CA -0.594 57.604 58.200 -0.003 0.000 1.014 136 S CB 0.396 63.595 63.200 -0.003 0.000 0.918 136 S HN -0.058 nan 8.310 nan 0.000 0.519 137 T N 1.831 116.382 114.554 -0.005 0.000 2.893 137 T HA 0.692 5.032 4.350 -0.016 0.000 0.291 137 T C -0.982 173.715 174.700 -0.005 0.000 1.028 137 T CA -0.654 61.441 62.100 -0.008 0.000 0.995 137 T CB 1.717 70.583 68.868 -0.004 0.000 1.051 137 T HN 0.290 nan 8.240 nan 0.000 0.470 138 S N 1.644 117.340 115.700 -0.007 0.000 2.737 138 S HA 0.637 5.097 4.470 -0.016 0.000 0.269 138 S C 0.675 175.272 174.600 -0.005 0.000 1.150 138 S CA 0.396 58.593 58.200 -0.004 0.000 1.077 138 S CB 0.310 63.509 63.200 -0.002 0.000 1.075 138 S HN 1.596 nan 8.310 nan 0.000 0.476 139 G N 3.969 112.768 108.800 -0.002 0.000 2.611 139 G HA2 -0.223 3.727 3.960 -0.016 0.000 0.301 139 G HA3 -0.223 3.727 3.960 -0.016 0.000 0.301 139 G C 0.778 175.676 174.900 -0.002 0.000 1.233 139 G CA 0.230 45.329 45.100 -0.001 0.000 0.993 139 G HN 1.936 nan 8.290 nan 0.000 0.553 140 G N 0.603 109.401 108.800 -0.003 0.000 3.379 140 G HA2 0.540 4.490 3.960 -0.016 0.000 0.253 140 G HA3 0.540 4.490 3.960 -0.016 0.000 0.253 140 G C 0.461 175.356 174.900 -0.008 0.000 1.262 140 G CA 1.640 46.739 45.100 -0.002 0.000 0.959 140 G HN 1.723 nan 8.290 nan 0.000 0.524 141 T N -2.904 111.642 114.554 -0.014 0.000 2.923 141 T HA 0.736 5.077 4.350 -0.016 0.000 0.311 141 T C -0.891 173.789 174.700 -0.034 0.000 1.183 141 T CA -0.517 61.566 62.100 -0.028 0.000 1.020 141 T CB 2.362 71.212 68.868 -0.029 0.000 1.165 141 T HN 0.649 nan 8.240 nan 0.000 0.482 142 A N 0.974 123.759 122.820 -0.059 0.000 2.455 142 A HA 0.923 5.233 4.320 -0.016 0.000 0.300 142 A C -0.528 176.995 177.584 -0.101 0.000 1.040 142 A CA -0.824 51.176 52.037 -0.063 0.000 0.697 142 A CB 1.384 20.350 19.000 -0.056 0.000 1.265 142 A HN 1.557 nan 8.150 nan 0.000 0.407 143 A N 1.755 124.529 122.820 -0.077 0.000 2.276 143 A HA 0.749 5.059 4.320 -0.016 0.000 0.316 143 A C -0.364 177.161 177.584 -0.097 0.000 1.229 143 A CA -0.314 51.668 52.037 -0.092 0.000 0.851 143 A CB -0.059 18.919 19.000 -0.037 0.000 1.165 143 A HN 1.850 nan 8.150 nan 0.000 0.513 144 L N 0.500 121.623 121.223 -0.166 0.000 2.250 144 L HA 1.114 5.445 4.340 -0.016 0.000 0.252 144 L C 0.208 177.024 176.870 -0.091 0.000 1.054 144 L CA -0.308 54.468 54.840 -0.107 0.000 0.856 144 L CB 1.047 43.039 42.059 -0.110 0.000 1.443 144 L HN 1.186 nan 8.230 nan 0.000 0.427 145 G N -1.889 106.979 108.800 0.114 0.000 2.342 145 G HA2 0.507 4.458 3.960 -0.016 0.000 0.297 145 G HA3 0.507 4.458 3.960 -0.016 0.000 0.297 145 G C -2.080 173.083 174.900 0.439 0.000 1.313 145 G CA -0.425 44.899 45.100 0.373 0.000 0.830 145 G HN 0.801 nan 8.290 nan 0.000 0.506 146 c N -0.315 118.537 118.600 0.420 0.000 2.455 146 c HA 0.763 5.323 4.570 -0.016 0.000 0.320 146 c C -0.147 174.052 174.090 0.181 0.000 1.226 146 c CA -0.560 55.897 56.329 0.214 0.000 1.569 146 c CB 0.661 43.199 42.510 0.046 0.000 2.200 146 c HN 0.835 nan 8.230 nan 0.000 0.491 147 L N 4.406 125.731 121.223 0.170 0.000 2.295 147 L HA 0.749 5.079 4.340 -0.016 0.000 0.285 147 L C -0.586 176.367 176.870 0.138 0.000 1.035 147 L CA 0.203 55.147 54.840 0.173 0.000 0.806 147 L CB 1.322 43.510 42.059 0.215 0.000 1.214 147 L HN 0.498 nan 8.230 nan 0.000 0.426 148 V N 5.468 125.462 119.914 0.134 0.000 2.250 148 V HA 0.437 4.548 4.120 -0.016 0.000 0.268 148 V C -0.006 176.217 176.094 0.214 0.000 1.043 148 V CA -0.672 61.687 62.300 0.098 0.000 0.814 148 V CB 0.090 31.939 31.823 0.044 0.000 1.072 148 V HN 0.797 nan 8.190 nan 0.000 0.451 149 K N 1.623 122.139 120.400 0.193 0.000 2.211 149 K HA 0.669 4.979 4.320 -0.016 0.000 0.237 149 K C -1.028 175.678 176.600 0.176 0.000 1.002 149 K CA -1.013 55.406 56.287 0.219 0.000 0.885 149 K CB 1.605 34.245 32.500 0.232 0.000 1.136 149 K HN 0.299 nan 8.250 nan 0.000 0.448 150 D N 0.603 121.101 120.400 0.164 0.000 2.362 150 D HA 0.344 4.974 4.640 -0.016 0.000 0.247 150 D C -1.355 175.053 176.300 0.180 0.000 1.050 150 D CA -0.184 53.897 54.000 0.134 0.000 0.839 150 D CB 1.432 42.282 40.800 0.082 0.000 1.283 150 D HN 0.453 nan 8.370 nan 0.000 0.477 151 Y N 0.023 120.374 120.300 0.086 0.000 2.597 151 Y HA 0.721 5.262 4.550 -0.016 0.000 0.340 151 Y C -2.018 174.057 175.900 0.292 0.000 1.097 151 Y CA -1.471 56.648 58.100 0.031 0.000 1.037 151 Y CB 1.482 39.772 38.460 -0.284 0.000 1.305 151 Y HN 0.227 nan 8.280 nan 0.000 0.463 152 F N 3.292 123.374 119.950 0.220 0.000 2.588 152 F HA 0.807 5.325 4.527 -0.016 0.000 0.314 152 F C -3.054 172.975 175.800 0.381 0.000 1.134 152 F CA -2.248 55.918 58.000 0.276 0.000 0.961 152 F CB 2.506 41.590 39.000 0.140 0.000 1.239 152 F HN 0.379 nan 8.300 nan 0.000 0.448 153 P HA 0.312 nan 4.420 nan 0.000 0.306 153 P C -0.274 176.975 177.300 -0.084 0.000 1.309 153 P CA -0.131 62.592 63.100 -0.629 0.000 0.759 153 P CB 0.759 32.140 31.700 -0.531 0.000 1.314 154 E N -0.462 119.600 120.200 -0.231 0.000 2.285 154 E HA 0.016 4.357 4.350 -0.016 0.000 0.194 154 E C -1.370 175.153 176.600 -0.128 0.000 0.997 154 E CA 0.375 56.520 56.400 -0.425 0.000 0.845 154 E CB -1.482 27.998 29.700 -0.367 0.000 0.782 154 E HN 0.482 nan 8.360 nan 0.000 0.491 155 P HA 0.189 nan 4.420 nan 0.000 0.295 155 P C -0.729 176.581 177.300 0.017 0.000 1.354 155 P CA -0.016 63.085 63.100 0.002 0.000 0.814 155 P CB 1.665 33.336 31.700 -0.049 0.000 0.935 156 V N 3.242 123.140 119.914 -0.026 0.000 3.074 156 V HA 0.789 4.900 4.120 -0.016 0.000 0.314 156 V C -0.576 175.471 176.094 -0.078 0.000 1.117 156 V CA -0.449 61.780 62.300 -0.119 0.000 1.014 156 V CB 2.657 34.231 31.823 -0.414 0.000 1.057 156 V HN 0.768 nan 8.190 nan 0.000 0.438 157 T N 1.254 115.756 114.554 -0.087 0.000 2.991 157 T HA 0.725 5.065 4.350 -0.016 0.000 0.303 157 T C -1.462 173.190 174.700 -0.079 0.000 1.015 157 T CA -0.514 61.551 62.100 -0.058 0.000 1.007 157 T CB 1.355 70.196 68.868 -0.044 0.000 1.034 157 T HN 0.521 nan 8.240 nan 0.000 0.446 158 V N 4.081 123.960 119.914 -0.058 0.000 2.448 158 V HA 0.814 4.925 4.120 -0.016 0.000 0.295 158 V C 0.083 176.122 176.094 -0.092 0.000 1.025 158 V CA -0.628 61.603 62.300 -0.115 0.000 0.859 158 V CB 1.722 33.495 31.823 -0.083 0.000 0.988 158 V HN 1.237 nan 8.190 nan 0.000 0.431 159 S N 2.581 118.170 115.700 -0.185 0.000 2.632 159 S HA 0.781 5.242 4.470 -0.016 0.000 0.289 159 S C -1.610 172.856 174.600 -0.223 0.000 1.115 159 S CA -0.905 57.252 58.200 -0.071 0.000 0.889 159 S CB 1.671 64.861 63.200 -0.017 0.000 1.116 159 S HN 0.505 nan 8.310 nan 0.000 0.486 160 W N 1.144 122.461 121.300 0.028 0.000 2.478 160 W HA 0.529 5.180 4.660 -0.016 0.000 0.318 160 W C 0.050 176.602 176.519 0.056 0.000 1.062 160 W CA -0.158 57.216 57.345 0.049 0.000 1.210 160 W CB 0.586 30.079 29.460 0.056 0.000 1.325 160 W HN 0.804 nan 8.180 nan 0.000 0.496 161 N N 2.019 120.875 118.700 0.259 0.000 2.714 161 N HA -0.253 4.478 4.740 -0.016 0.000 0.252 161 N C 0.193 175.755 175.510 0.087 0.000 1.014 161 N CA 1.693 54.841 53.050 0.163 0.000 0.735 161 N CB -1.604 37.004 38.487 0.202 0.000 0.924 161 N HN 0.531 nan 8.380 nan 0.000 0.540 162 S N -2.775 112.947 115.700 0.037 0.000 3.586 162 S HA -0.145 4.315 4.470 -0.016 0.000 0.309 162 S C 1.290 175.908 174.600 0.031 0.000 1.195 162 S CA 1.657 59.864 58.200 0.013 0.000 0.895 162 S CB -1.458 61.748 63.200 0.010 0.000 0.983 162 S HN 1.626 nan 8.310 nan 0.000 0.563 163 G N -0.503 108.334 108.800 0.061 0.000 2.199 163 G HA2 -0.194 3.757 3.960 -0.016 0.000 0.254 163 G HA3 -0.194 3.757 3.960 -0.016 0.000 0.254 163 G C 1.021 175.966 174.900 0.074 0.000 0.982 163 G CA 1.038 46.178 45.100 0.067 0.000 0.632 163 G HN 1.689 nan 8.290 nan 0.000 0.529 164 A N -0.653 122.214 122.820 0.079 0.000 1.908 164 A HA 0.378 4.688 4.320 -0.016 0.000 0.218 164 A C 1.386 179.027 177.584 0.095 0.000 1.181 164 A CA 1.887 53.970 52.037 0.076 0.000 0.627 164 A CB -0.101 18.940 19.000 0.068 0.000 0.818 164 A HN 1.455 nan 8.150 nan 0.000 0.445 165 L N 0.528 121.838 121.223 0.146 0.000 2.272 165 L HA 0.502 4.832 4.340 -0.016 0.000 0.289 165 L C 0.893 177.843 176.870 0.133 0.000 1.032 165 L CA 1.051 55.976 54.840 0.142 0.000 0.810 165 L CB 1.417 43.596 42.059 0.199 0.000 1.205 165 L HN 0.314 nan 8.230 nan 0.000 0.422 166 T N -1.039 113.554 114.554 0.065 0.000 2.966 166 T HA 0.274 4.614 4.350 -0.016 0.000 0.254 166 T C 0.498 175.194 174.700 -0.007 0.000 0.961 166 T CA 0.446 62.577 62.100 0.051 0.000 0.915 166 T CB -0.137 68.756 68.868 0.043 0.000 1.186 166 T HN 0.620 nan 8.240 nan 0.000 0.505 167 S N -0.564 115.112 115.700 -0.040 0.000 2.648 167 S HA 0.708 5.169 4.470 -0.016 0.000 0.305 167 S C 1.224 175.734 174.600 -0.149 0.000 1.094 167 S CA -0.061 58.084 58.200 -0.091 0.000 0.983 167 S CB 1.266 64.428 63.200 -0.064 0.000 1.101 167 S HN 1.318 nan 8.310 nan 0.000 0.514 168 G N -0.416 108.260 108.800 -0.207 0.000 2.268 168 G HA2 -0.249 3.702 3.960 -0.016 0.000 0.240 168 G HA3 -0.249 3.702 3.960 -0.016 0.000 0.240 168 G C 0.063 174.723 174.900 -0.401 0.000 1.010 168 G CA -0.003 44.938 45.100 -0.265 0.000 0.618 168 G HN 1.272 nan 8.290 nan 0.000 0.516 169 V N 2.920 122.617 119.914 -0.361 0.000 2.686 169 V HA 0.520 4.630 4.120 -0.016 0.000 0.295 169 V C 0.295 176.119 176.094 -0.451 0.000 1.055 169 V CA -0.192 61.913 62.300 -0.325 0.000 1.050 169 V CB 1.232 32.976 31.823 -0.132 0.000 0.984 169 V HN 0.408 nan 8.190 nan 0.000 0.482 170 H N 1.956 120.991 119.070 -0.058 0.000 2.840 170 H HA 0.327 4.873 4.556 -0.016 0.000 0.340 170 H C -0.282 175.023 175.328 -0.039 0.000 1.004 170 H CA -0.431 55.532 56.048 -0.142 0.000 1.288 170 H CB 2.014 31.565 29.762 -0.353 0.000 1.607 170 H HN 0.643 nan 8.280 nan 0.000 0.522 171 T N 4.128 118.744 114.554 0.104 0.000 2.874 171 T HA 0.339 4.679 4.350 -0.016 0.000 0.321 171 T C -0.123 174.669 174.700 0.153 0.000 1.075 171 T CA -0.575 61.657 62.100 0.221 0.000 0.966 171 T CB -0.776 68.233 68.868 0.236 0.000 1.001 171 T HN 0.161 nan 8.240 nan 0.000 0.476 172 F N 4.939 124.969 119.950 0.132 0.000 2.595 172 F HA 0.286 4.804 4.527 -0.016 0.000 0.359 172 F C -1.396 174.461 175.800 0.095 0.000 1.147 172 F CA -1.775 56.284 58.000 0.099 0.000 1.341 172 F CB -0.376 38.677 39.000 0.088 0.000 1.104 172 F HN 0.416 nan 8.300 nan 0.000 0.603 173 P HA 0.069 nan 4.420 nan 0.000 0.262 173 P C -0.481 176.940 177.300 0.202 0.000 1.182 173 P CA -0.123 63.084 63.100 0.179 0.000 0.761 173 P CB 0.149 31.934 31.700 0.143 0.000 0.795 174 A N 3.434 126.356 122.820 0.170 0.000 2.536 174 A HA 0.349 4.659 4.320 -0.016 0.000 0.234 174 A C 0.309 178.031 177.584 0.229 0.000 1.076 174 A CA 0.104 52.261 52.037 0.199 0.000 0.769 174 A CB -0.187 18.873 19.000 0.101 0.000 1.020 174 A HN 0.474 nan 8.150 nan 0.000 0.508 175 V N -0.571 119.494 119.914 0.252 0.000 2.823 175 V HA 0.628 4.738 4.120 -0.016 0.000 0.312 175 V C -0.326 175.866 176.094 0.163 0.000 1.072 175 V CA -0.971 61.449 62.300 0.200 0.000 0.937 175 V CB 1.511 33.399 31.823 0.109 0.000 1.013 175 V HN 0.900 nan 8.190 nan 0.000 0.430 176 L N 4.250 125.497 121.223 0.040 0.000 2.401 176 L HA 0.361 4.692 4.340 -0.016 0.000 0.283 176 L C 0.734 177.496 176.870 -0.180 0.000 1.151 176 L CA 0.393 55.077 54.840 -0.260 0.000 0.942 176 L CB -0.064 41.848 42.059 -0.245 0.000 1.283 176 L HN 0.804 nan 8.230 nan 0.000 0.442 177 Q N 2.332 122.025 119.800 -0.179 0.000 2.431 177 Q HA -0.158 4.172 4.340 -0.016 0.000 0.349 177 Q C 1.487 177.412 176.000 -0.125 0.000 1.119 177 Q CA 0.772 56.504 55.803 -0.118 0.000 1.065 177 Q CB 0.414 29.084 28.738 -0.114 0.000 1.149 177 Q HN 0.786 nan 8.270 nan 0.000 0.403 178 S N 2.122 117.774 115.700 -0.080 0.000 2.407 178 S HA -0.213 4.248 4.470 -0.016 0.000 0.235 178 S C 1.612 176.161 174.600 -0.085 0.000 1.036 178 S CA 1.556 59.713 58.200 -0.072 0.000 1.013 178 S CB 0.143 63.314 63.200 -0.049 0.000 0.820 178 S HN 0.655 nan 8.310 nan 0.000 0.476 179 S N 0.032 115.680 115.700 -0.087 0.000 2.434 179 S HA -0.109 4.351 4.470 -0.016 0.000 0.240 179 S C 1.748 176.265 174.600 -0.137 0.000 1.052 179 S CA 1.617 59.760 58.200 -0.096 0.000 1.198 179 S CB -0.862 62.284 63.200 -0.091 0.000 1.124 179 S HN 0.956 nan 8.310 nan 0.000 0.426 180 G N -0.539 108.147 108.800 -0.190 0.000 2.559 180 G HA2 -0.016 3.934 3.960 -0.016 0.000 0.202 180 G HA3 -0.016 3.934 3.960 -0.016 0.000 0.202 180 G C -0.057 174.646 174.900 -0.328 0.000 0.992 180 G CA -0.303 44.640 45.100 -0.261 0.000 0.764 180 G HN 0.340 nan 8.290 nan 0.000 0.525 181 L N -0.282 120.787 121.223 -0.257 0.000 2.440 181 L HA 0.770 5.100 4.340 -0.016 0.000 0.262 181 L C 0.429 177.071 176.870 -0.380 0.000 1.072 181 L CA -1.366 53.344 54.840 -0.216 0.000 0.798 181 L CB 0.620 42.632 42.059 -0.079 0.000 1.307 181 L HN 0.058 nan 8.230 nan 0.000 0.475 182 Y N -0.784 119.334 120.300 -0.303 0.000 2.621 182 Y HA 0.566 5.107 4.550 -0.016 0.000 0.334 182 Y C 0.028 175.757 175.900 -0.286 0.000 1.074 182 Y CA -0.619 57.221 58.100 -0.433 0.000 1.149 182 Y CB 2.184 40.093 38.460 -0.918 0.000 1.302 182 Y HN 0.499 nan 8.280 nan 0.000 0.501 183 S N 1.753 117.524 115.700 0.117 0.000 2.548 183 S HA 0.738 5.198 4.470 -0.016 0.000 0.278 183 S C -1.997 172.745 174.600 0.238 0.000 1.150 183 S CA -0.770 57.551 58.200 0.201 0.000 0.907 183 S CB 1.084 64.362 63.200 0.130 0.000 1.108 183 S HN 0.871 nan 8.310 nan 0.000 0.459 184 L N -0.078 121.304 121.223 0.266 0.000 2.465 184 L HA 0.979 5.309 4.340 -0.016 0.000 0.257 184 L C -0.835 176.145 176.870 0.182 0.000 0.988 184 L CA -0.515 54.460 54.840 0.225 0.000 0.827 184 L CB 1.668 43.888 42.059 0.269 0.000 1.397 184 L HN 0.621 nan 8.230 nan 0.000 0.410 185 S N 0.799 116.593 115.700 0.156 0.000 2.593 185 S HA 0.831 5.291 4.470 -0.016 0.000 0.297 185 S C -0.457 174.355 174.600 0.354 0.000 1.112 185 S CA -0.644 57.651 58.200 0.157 0.000 1.043 185 S CB 1.525 64.697 63.200 -0.047 0.000 1.054 185 S HN 0.878 nan 8.310 nan 0.000 0.516 186 S N 1.000 116.922 115.700 0.370 0.000 2.542 186 S HA 0.818 5.278 4.470 -0.016 0.000 0.293 186 S C -1.397 173.513 174.600 0.517 0.000 1.089 186 S CA -0.514 57.984 58.200 0.497 0.000 0.961 186 S CB 0.942 64.432 63.200 0.483 0.000 1.062 186 S HN 0.529 nan 8.310 nan 0.000 0.483 187 V N 3.409 123.564 119.914 0.401 0.000 2.817 187 V HA 0.656 4.766 4.120 -0.016 0.000 0.303 187 V C -1.023 174.964 176.094 -0.179 0.000 1.151 187 V CA -0.654 61.735 62.300 0.148 0.000 0.929 187 V CB 1.866 33.868 31.823 0.298 0.000 1.030 187 V HN 0.749 nan 8.190 nan 0.000 0.427 188 V N 4.580 124.194 119.914 -0.500 0.000 2.709 188 V HA 0.749 4.859 4.120 -0.016 0.000 0.308 188 V C -0.065 175.779 176.094 -0.415 0.000 1.062 188 V CA -0.117 61.838 62.300 -0.575 0.000 0.901 188 V CB 2.697 33.946 31.823 -0.957 0.000 1.003 188 V HN 1.032 nan 8.190 nan 0.000 0.425 189 T N 4.680 119.059 114.554 -0.292 0.000 2.733 189 T HA 0.661 5.002 4.350 -0.016 0.000 0.294 189 T C -0.307 174.254 174.700 -0.232 0.000 0.956 189 T CA -0.400 61.570 62.100 -0.217 0.000 0.987 189 T CB 0.911 69.707 68.868 -0.119 0.000 0.920 189 T HN 1.227 nan 8.240 nan 0.000 0.470 190 V N -0.089 119.674 119.914 -0.252 0.000 2.769 190 V HA 0.692 4.802 4.120 -0.016 0.000 0.312 190 V C -2.957 173.075 176.094 -0.103 0.000 1.061 190 V CA -3.562 58.611 62.300 -0.213 0.000 0.931 190 V CB 1.313 32.883 31.823 -0.422 0.000 1.010 190 V HN 0.476 nan 8.190 nan 0.000 0.433 191 P HA -0.035 nan 4.420 nan 0.000 0.252 191 P C 1.205 178.514 177.300 0.016 0.000 1.136 191 P CA 0.927 64.028 63.100 0.001 0.000 0.778 191 P CB 0.314 32.032 31.700 0.030 0.000 0.722 192 S N 3.348 119.050 115.700 0.003 0.000 2.414 192 S HA -0.251 4.209 4.470 -0.016 0.000 0.238 192 S C 1.976 176.596 174.600 0.034 0.000 1.055 192 S CA 2.424 60.631 58.200 0.012 0.000 1.174 192 S CB -0.743 62.462 63.200 0.007 0.000 1.087 192 S HN 0.663 nan 8.310 nan 0.000 0.428 193 S N 1.914 117.633 115.700 0.032 0.000 2.380 193 S HA -0.205 4.255 4.470 -0.016 0.000 0.229 193 S C 2.050 176.680 174.600 0.051 0.000 1.043 193 S CA 1.676 59.897 58.200 0.035 0.000 1.038 193 S CB -1.114 62.101 63.200 0.026 0.000 0.872 193 S HN 0.765 nan 8.310 nan 0.000 0.456 194 S N 2.572 118.316 115.700 0.073 0.000 2.465 194 S HA 0.019 4.480 4.470 -0.016 0.000 0.241 194 S C 1.672 176.354 174.600 0.137 0.000 1.000 194 S CA 0.883 59.144 58.200 0.101 0.000 0.964 194 S CB -0.990 62.306 63.200 0.159 0.000 0.763 194 S HN 0.486 nan 8.310 nan 0.000 0.512 195 L N 1.051 122.362 121.223 0.147 0.000 2.137 195 L HA -0.114 4.217 4.340 -0.016 0.000 0.213 195 L C 2.760 179.692 176.870 0.104 0.000 1.085 195 L CA 1.366 56.303 54.840 0.161 0.000 0.760 195 L CB -0.939 41.179 42.059 0.099 0.000 0.893 195 L HN 0.580 nan 8.230 nan 0.000 0.434 196 G N -1.167 107.670 108.800 0.062 0.000 2.497 196 G HA2 -0.116 3.834 3.960 -0.016 0.000 0.210 196 G HA3 -0.116 3.834 3.960 -0.016 0.000 0.210 196 G C 1.546 176.454 174.900 0.012 0.000 1.177 196 G CA 0.802 45.922 45.100 0.035 0.000 0.822 196 G HN 0.379 nan 8.290 nan 0.000 0.550 197 T N -0.121 114.436 114.554 0.004 0.000 2.571 197 T HA 0.036 4.377 4.350 -0.016 0.000 0.255 197 T C 1.270 175.933 174.700 -0.062 0.000 1.100 197 T CA 0.375 62.463 62.100 -0.019 0.000 1.199 197 T CB -0.479 68.382 68.868 -0.012 0.000 0.870 197 T HN 0.081 nan 8.240 nan 0.000 0.399 198 Q N 2.739 122.480 119.800 -0.099 0.000 2.369 198 Q HA 0.162 4.492 4.340 -0.016 0.000 0.295 198 Q C 0.115 175.862 176.000 -0.422 0.000 1.075 198 Q CA 0.718 56.365 55.803 -0.260 0.000 0.941 198 Q CB 0.516 29.066 28.738 -0.313 0.000 1.260 198 Q HN 0.754 nan 8.270 nan 0.000 0.417 199 T N 0.738 114.995 114.554 -0.496 0.000 2.848 199 T HA 0.586 4.927 4.350 -0.016 0.000 0.285 199 T C -1.119 173.335 174.700 -0.410 0.000 0.995 199 T CA -0.662 61.206 62.100 -0.385 0.000 0.970 199 T CB 0.409 69.200 68.868 -0.128 0.000 0.976 199 T HN 0.320 nan 8.240 nan 0.000 0.441 200 Y N 3.292 123.661 120.300 0.116 0.000 2.331 200 Y HA 0.686 5.227 4.550 -0.016 0.000 0.338 200 Y C -0.087 175.957 175.900 0.240 0.000 0.992 200 Y CA -1.398 56.825 58.100 0.205 0.000 1.121 200 Y CB 1.145 39.733 38.460 0.214 0.000 1.184 200 Y HN 0.564 nan 8.280 nan 0.000 0.469 201 I N 3.829 124.612 120.570 0.356 0.000 2.418 201 I HA 0.338 4.499 4.170 -0.016 0.000 0.287 201 I C -0.480 175.623 176.117 -0.023 0.000 1.008 201 I CA -0.669 60.716 61.300 0.142 0.000 1.104 201 I CB 1.244 39.276 38.000 0.053 0.000 1.264 201 I HN 0.730 nan 8.210 nan 0.000 0.438 202 c N 4.043 122.413 118.600 -0.384 0.000 2.388 202 c HA 0.677 5.237 4.570 -0.016 0.000 0.362 202 c C -0.174 173.616 174.090 -0.500 0.000 1.266 202 c CA -0.637 55.107 56.329 -0.976 0.000 2.028 202 c CB -0.335 41.205 42.510 -1.618 0.000 2.440 202 c HN 0.888 nan 8.230 nan 0.000 0.547 203 N N 3.146 121.581 118.700 -0.442 0.000 2.564 203 N HA 0.488 5.219 4.740 -0.016 0.000 0.248 203 N C -0.943 174.422 175.510 -0.241 0.000 0.986 203 N CA -0.580 52.317 53.050 -0.256 0.000 0.921 203 N CB 1.566 39.954 38.487 -0.165 0.000 1.136 203 N HN 0.597 nan 8.380 nan 0.000 0.509 204 V N 2.028 121.813 119.914 -0.215 0.000 2.583 204 V HA 0.301 4.411 4.120 -0.016 0.000 0.287 204 V C -0.037 175.979 176.094 -0.129 0.000 1.051 204 V CA -0.334 61.859 62.300 -0.178 0.000 1.010 204 V CB 1.025 32.738 31.823 -0.184 0.000 0.988 204 V HN 0.726 nan 8.190 nan 0.000 0.478 205 N N 2.606 121.240 118.700 -0.110 0.000 2.480 205 N HA 0.295 5.025 4.740 -0.016 0.000 0.289 205 N C -1.320 174.155 175.510 -0.058 0.000 1.073 205 N CA -0.560 52.443 53.050 -0.077 0.000 0.885 205 N CB 1.179 39.622 38.487 -0.075 0.000 1.421 205 N HN 0.785 nan 8.380 nan 0.000 0.503 206 H N 2.494 121.468 119.070 -0.160 0.000 2.646 206 H HA 0.418 4.964 4.556 -0.016 0.000 0.328 206 H C 0.354 175.620 175.328 -0.104 0.000 0.998 206 H CA -0.459 55.487 56.048 -0.171 0.000 1.225 206 H CB 1.086 30.715 29.762 -0.221 0.000 1.457 206 H HN 0.454 nan 8.280 nan 0.000 0.505 207 K N 4.161 124.331 120.400 -0.383 0.000 2.211 207 K HA 0.071 4.382 4.320 -0.016 0.000 0.201 207 K C -1.177 175.237 176.600 -0.309 0.000 1.052 207 K CA 0.186 56.312 56.287 -0.269 0.000 0.973 207 K CB -0.653 31.736 32.500 -0.185 0.000 0.766 207 K HN 0.447 nan 8.250 nan 0.000 0.466 208 P HA -0.146 nan 4.420 nan 0.000 0.216 208 P C 0.247 177.475 177.300 -0.120 0.000 1.153 208 P CA 1.443 64.365 63.100 -0.296 0.000 0.858 208 P CB 0.014 31.515 31.700 -0.331 0.000 0.789 209 S N -0.410 115.261 115.700 -0.049 0.000 2.437 209 S HA 0.319 4.779 4.470 -0.016 0.000 0.305 209 S C -0.012 174.607 174.600 0.033 0.000 1.109 209 S CA -0.974 57.274 58.200 0.079 0.000 1.099 209 S CB 0.324 63.648 63.200 0.207 0.000 1.004 209 S HN -0.101 nan 8.310 nan 0.000 0.475 210 N N 3.148 121.849 118.700 0.002 0.000 2.400 210 N HA 0.144 4.875 4.740 -0.016 0.000 0.278 210 N C -0.785 174.734 175.510 0.014 0.000 1.247 210 N CA 0.235 53.277 53.050 -0.014 0.000 0.970 210 N CB 0.275 38.750 38.487 -0.019 0.000 1.312 210 N HN 0.631 nan 8.380 nan 0.000 0.488 211 T N 1.742 116.317 114.554 0.035 0.000 2.864 211 T HA 0.280 4.621 4.350 -0.016 0.000 0.299 211 T C 0.222 174.921 174.700 -0.002 0.000 1.011 211 T CA -0.792 61.325 62.100 0.028 0.000 0.975 211 T CB 1.595 70.499 68.868 0.059 0.000 0.962 211 T HN 0.381 nan 8.240 nan 0.000 0.448 212 K N 2.277 122.661 120.400 -0.027 0.000 2.328 212 K HA 0.864 5.175 4.320 -0.016 0.000 0.246 212 K C -1.685 174.880 176.600 -0.058 0.000 0.955 212 K CA -0.825 55.434 56.287 -0.047 0.000 0.817 212 K CB 2.349 34.821 32.500 -0.046 0.000 1.208 212 K HN 0.389 nan 8.250 nan 0.000 0.432 213 V N 2.557 122.423 119.914 -0.079 0.000 2.950 213 V HA 0.289 4.400 4.120 -0.016 0.000 0.295 213 V C -1.983 174.047 176.094 -0.107 0.000 1.297 213 V CA -0.704 61.543 62.300 -0.088 0.000 0.962 213 V CB 2.135 33.897 31.823 -0.102 0.000 1.081 213 V HN 1.004 nan 8.190 nan 0.000 0.432 214 D N 4.310 124.656 120.400 -0.091 0.000 2.332 214 D HA 0.805 5.436 4.640 -0.016 0.000 0.252 214 D C -0.025 176.223 176.300 -0.086 0.000 1.050 214 D CA -0.041 53.899 54.000 -0.100 0.000 0.970 214 D CB 1.842 42.600 40.800 -0.071 0.000 1.141 214 D HN 0.958 nan 8.370 nan 0.000 0.485 215 K N -0.744 119.606 120.400 -0.084 0.000 2.656 215 K HA 0.608 4.919 4.320 -0.016 0.000 0.253 215 K C -0.313 176.295 176.600 0.013 0.000 1.002 215 K CA -0.967 55.296 56.287 -0.040 0.000 0.880 215 K CB 0.263 32.734 32.500 -0.049 0.000 1.232 215 K HN 0.574 nan 8.250 nan 0.000 0.456 216 K N 1.484 121.909 120.400 0.042 0.000 2.336 216 K HA 0.538 4.849 4.320 -0.016 0.000 0.290 216 K C 0.166 176.842 176.600 0.126 0.000 1.067 216 K CA -0.044 56.294 56.287 0.084 0.000 0.962 216 K CB 0.027 32.563 32.500 0.059 0.000 1.008 216 K HN 0.845 nan 8.250 nan 0.000 0.467 217 V N 3.731 123.768 119.914 0.206 0.000 2.498 217 V HA 0.418 4.529 4.120 -0.016 0.000 0.279 217 V C 0.385 176.604 176.094 0.210 0.000 1.048 217 V CA -0.601 61.834 62.300 0.225 0.000 0.967 217 V CB 0.586 32.594 31.823 0.308 0.000 0.988 217 V HN 1.002 nan 8.190 nan 0.000 0.473 218 E N 4.574 124.866 120.200 0.153 0.000 2.356 218 E HA 0.610 4.950 4.350 -0.016 0.000 0.275 218 E C -3.147 173.514 176.600 0.102 0.000 0.904 218 E CA -2.272 54.206 56.400 0.130 0.000 0.757 218 E CB 2.221 31.978 29.700 0.096 0.000 1.232 218 E HN 0.364 nan 8.360 nan 0.000 0.442 219 P HA 0.378 nan 4.420 nan 0.000 0.273 219 P C -0.625 176.707 177.300 0.054 0.000 1.250 219 P CA 0.400 63.541 63.100 0.069 0.000 0.793 219 P CB 0.473 32.212 31.700 0.065 0.000 1.011 220 K N 0.000 120.425 120.400 0.042 0.000 2.780 220 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 220 K CA 0.000 56.307 56.287 0.033 0.000 0.838 220 K CB 0.000 32.521 32.500 0.036 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543