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 2x1o_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cAAAGRNLRM YRMGWFRQAP GKEREFVGTM DATA SEQUENCE VWSSDTIYYA DSVKGRFIIS RDNAKNTVYL QMNSLKPEDT AVYYcAAGAG DATA SEQUENCE WAGTMTDYNY WGQGTQVTVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.774 176.094 -0.534 0.000 1.182 2 V CA 0.000 61.746 62.300 -0.924 0.000 1.235 2 V CB 0.000 31.208 31.823 -1.025 0.000 1.184 3 Q N 3.734 123.363 119.800 -0.285 0.000 2.312 3 Q HA 0.875 5.215 4.340 0.000 0.000 0.263 3 Q C -1.413 174.533 176.000 -0.089 0.000 0.995 3 Q CA -0.619 55.108 55.803 -0.128 0.000 0.853 3 Q CB 2.878 31.562 28.738 -0.091 0.000 1.300 3 Q HN 0.615 nan 8.270 nan 0.000 0.448 4 L N 1.550 122.754 121.223 -0.031 0.000 2.409 4 L HA 0.572 4.913 4.340 0.000 0.000 0.262 4 L C -0.923 175.952 176.870 0.009 0.000 0.992 4 L CA -0.697 54.127 54.840 -0.027 0.000 0.817 4 L CB 2.451 44.486 42.059 -0.040 0.000 1.350 4 L HN 0.533 nan 8.230 nan 0.000 0.411 5 Q N 1.731 121.533 119.800 0.003 0.000 2.263 5 Q HA 0.394 4.734 4.340 0.000 0.000 0.262 5 Q C -1.619 174.405 176.000 0.040 0.000 0.984 5 Q CA -0.666 55.157 55.803 0.033 0.000 0.813 5 Q CB 2.493 31.251 28.738 0.033 0.000 1.299 5 Q HN 0.585 nan 8.270 nan 0.000 0.428 6 E N 1.053 121.298 120.200 0.074 0.000 2.283 6 E HA 0.580 4.931 4.350 0.000 0.000 0.271 6 E C -0.898 175.774 176.600 0.120 0.000 1.031 6 E CA -0.212 56.269 56.400 0.134 0.000 0.868 6 E CB 1.716 31.538 29.700 0.203 0.000 1.094 6 E HN 0.594 nan 8.360 nan 0.000 0.401 7 S N -0.362 115.421 115.700 0.138 0.000 2.625 7 S HA 0.755 5.225 4.470 0.000 0.000 0.271 7 S C 0.515 175.159 174.600 0.074 0.000 1.161 7 S CA -0.429 57.824 58.200 0.090 0.000 0.820 7 S CB 1.643 64.887 63.200 0.073 0.000 1.137 7 S HN 0.970 nan 8.310 nan 0.000 0.470 8 G N -0.423 108.397 108.800 0.032 0.000 2.192 8 G HA2 0.078 4.038 3.960 0.000 0.000 0.193 8 G HA3 0.078 4.038 3.960 0.000 0.000 0.193 8 G C 0.623 175.495 174.900 -0.046 0.000 0.999 8 G CA 0.007 45.103 45.100 -0.007 0.000 0.659 8 G HN 1.518 nan 8.290 nan 0.000 0.503 9 G N -0.160 108.623 108.800 -0.029 0.000 2.594 9 G HA2 0.706 4.667 3.960 0.000 0.000 0.243 9 G HA3 0.706 4.667 3.960 0.000 0.000 0.243 9 G C 0.608 175.488 174.900 -0.034 0.000 1.229 9 G CA 0.943 46.017 45.100 -0.043 0.000 0.843 9 G HN 1.645 nan 8.290 nan 0.000 0.578 10 G N -0.943 107.835 108.800 -0.038 0.000 2.325 10 G HA2 0.477 4.437 3.960 0.000 0.000 0.295 10 G HA3 0.477 4.437 3.960 0.000 0.000 0.295 10 G C -1.830 173.055 174.900 -0.025 0.000 1.274 10 G CA -0.644 44.440 45.100 -0.026 0.000 0.857 10 G HN 1.127 nan 8.290 nan 0.000 0.499 11 L N 1.080 122.291 121.223 -0.020 0.000 2.275 11 L HA 0.803 5.143 4.340 0.000 0.000 0.288 11 L C 0.154 177.009 176.870 -0.026 0.000 1.046 11 L CA -0.751 54.080 54.840 -0.015 0.000 0.805 11 L CB 1.256 43.311 42.059 -0.007 0.000 1.193 11 L HN 1.142 nan 8.230 nan 0.000 0.426 12 V N 1.835 121.733 119.914 -0.027 0.000 3.007 12 V HA 0.610 4.730 4.120 0.000 0.000 0.311 12 V C -0.516 175.565 176.094 -0.021 0.000 1.120 12 V CA -0.938 61.342 62.300 -0.034 0.000 0.980 12 V CB 1.624 33.411 31.823 -0.059 0.000 1.033 12 V HN 0.802 nan 8.190 nan 0.000 0.429 13 Q N 1.741 121.528 119.800 -0.021 0.000 2.299 13 Q HA 0.682 5.022 4.340 0.000 0.000 0.246 13 Q C 0.435 176.429 176.000 -0.011 0.000 0.935 13 Q CA -0.205 55.590 55.803 -0.013 0.000 0.887 13 Q CB 1.727 30.457 28.738 -0.013 0.000 1.223 13 Q HN 1.197 nan 8.270 nan 0.000 0.439 14 A N 0.993 123.811 122.820 -0.002 0.000 2.565 14 A HA 0.343 4.664 4.320 0.000 0.000 0.237 14 A C 1.199 178.781 177.584 -0.004 0.000 1.053 14 A CA 0.895 52.934 52.037 0.003 0.000 0.755 14 A CB -0.647 18.356 19.000 0.006 0.000 0.980 14 A HN 1.017 nan 8.150 nan 0.000 0.506 15 G N 1.327 110.126 108.800 -0.001 0.000 2.225 15 G HA2 -0.034 3.926 3.960 0.000 0.000 0.254 15 G HA3 -0.034 3.926 3.960 0.000 0.000 0.254 15 G C 1.032 175.921 174.900 -0.017 0.000 0.988 15 G CA 0.665 45.761 45.100 -0.008 0.000 0.625 15 G HN 1.937 nan 8.290 nan 0.000 0.527 16 G N -0.227 108.559 108.800 -0.023 0.000 2.508 16 G HA2 0.722 4.682 3.960 0.000 0.000 0.278 16 G HA3 0.722 4.682 3.960 0.000 0.000 0.278 16 G C 0.300 175.166 174.900 -0.058 0.000 1.389 16 G CA 0.940 46.016 45.100 -0.040 0.000 1.050 16 G HN 1.767 nan 8.290 nan 0.000 0.522 17 S N -1.923 113.729 115.700 -0.082 0.000 2.588 17 S HA 0.746 5.216 4.470 0.000 0.000 0.275 17 S C -1.353 173.157 174.600 -0.150 0.000 1.130 17 S CA -0.740 57.387 58.200 -0.121 0.000 0.855 17 S CB 2.111 65.246 63.200 -0.109 0.000 1.116 17 S HN 1.075 nan 8.310 nan 0.000 0.472 18 L N 0.712 121.805 121.223 -0.217 0.000 2.545 18 L HA 0.636 4.976 4.340 0.000 0.000 0.258 18 L C -1.055 175.645 176.870 -0.283 0.000 0.942 18 L CA -0.411 54.294 54.840 -0.226 0.000 0.855 18 L CB 2.253 44.166 42.059 -0.243 0.000 1.374 18 L HN 0.979 nan 8.230 nan 0.000 0.411 19 R N 4.404 124.773 120.500 -0.219 0.000 2.343 19 R HA 0.717 5.057 4.340 0.000 0.000 0.320 19 R C -1.542 174.659 176.300 -0.165 0.000 0.956 19 R CA -0.603 55.373 56.100 -0.207 0.000 0.836 19 R CB 0.852 31.064 30.300 -0.147 0.000 1.151 19 R HN 0.737 nan 8.270 nan 0.000 0.450 20 L N 2.388 123.466 121.223 -0.242 0.000 2.343 20 L HA 0.476 4.816 4.340 0.000 0.000 0.275 20 L C -0.059 176.868 176.870 0.095 0.000 1.056 20 L CA -0.722 54.026 54.840 -0.153 0.000 0.804 20 L CB 1.959 43.765 42.059 -0.422 0.000 1.203 20 L HN 0.626 nan 8.230 nan 0.000 0.440 21 S N 0.311 116.144 115.700 0.222 0.000 2.536 21 S HA 0.469 4.939 4.470 0.000 0.000 0.298 21 S C -1.064 173.698 174.600 0.270 0.000 1.083 21 S CA -0.576 57.757 58.200 0.221 0.000 0.995 21 S CB 2.030 65.329 63.200 0.164 0.000 1.058 21 S HN 0.708 nan 8.310 nan 0.000 0.488 22 c N 3.203 121.875 118.600 0.120 0.000 2.407 22 c HA 0.794 5.364 4.570 0.000 0.000 0.328 22 c C 0.193 174.248 174.090 -0.059 0.000 1.137 22 c CA -0.496 55.827 56.329 -0.009 0.000 1.390 22 c CB -1.274 41.080 42.510 -0.260 0.000 1.989 22 c HN 0.971 nan 8.230 nan 0.000 0.432 23 A N 4.559 127.362 122.820 -0.028 0.000 2.331 23 A HA 0.845 5.166 4.320 0.000 0.000 0.283 23 A C 0.153 177.725 177.584 -0.020 0.000 1.142 23 A CA 0.212 52.238 52.037 -0.019 0.000 0.812 23 A CB 0.629 19.626 19.000 -0.005 0.000 1.074 23 A HN 1.920 nan 8.150 nan 0.000 0.497 24 A N 1.159 123.973 122.820 -0.009 0.000 2.414 24 A HA 0.865 5.185 4.320 0.000 0.000 0.306 24 A C -0.273 177.262 177.584 -0.082 0.000 1.054 24 A CA 0.072 52.088 52.037 -0.034 0.000 0.724 24 A CB 1.462 20.485 19.000 0.038 0.000 1.267 24 A HN 2.337 nan 8.150 nan 0.000 0.418 25 A N 0.525 123.271 122.820 -0.123 0.000 2.435 25 A HA 1.015 5.335 4.320 0.000 0.000 0.304 25 A C -0.073 177.385 177.584 -0.210 0.000 1.064 25 A CA -0.134 51.814 52.037 -0.148 0.000 0.727 25 A CB 1.734 20.667 19.000 -0.112 0.000 1.284 25 A HN 2.639 nan 8.150 nan 0.000 0.415 26 G N 0.145 108.820 108.800 -0.210 0.000 2.361 26 G HA2 0.448 4.409 3.960 0.000 0.000 0.299 26 G HA3 0.448 4.409 3.960 0.000 0.000 0.299 26 G C -1.012 173.786 174.900 -0.171 0.000 1.544 26 G CA -0.929 44.026 45.100 -0.242 0.000 0.860 26 G HN 0.917 nan 8.290 nan 0.000 0.610 27 R N 0.973 121.397 120.500 -0.126 0.000 2.449 27 R HA 0.243 4.583 4.340 0.000 0.000 0.296 27 R C 0.450 176.758 176.300 0.013 0.000 1.047 27 R CA 0.538 56.607 56.100 -0.052 0.000 1.018 27 R CB -0.076 30.213 30.300 -0.019 0.000 0.962 27 R HN 0.606 nan 8.270 nan 0.000 0.428 28 N N 2.901 121.600 118.700 -0.002 0.000 2.754 28 N HA -0.235 4.505 4.740 0.000 0.000 0.248 28 N C 0.680 176.257 175.510 0.111 0.000 1.093 28 N CA 0.903 53.971 53.050 0.031 0.000 0.699 28 N CB -1.086 37.435 38.487 0.058 0.000 1.016 28 N HN 0.583 nan 8.380 nan 0.000 0.552 29 L N 0.746 121.951 121.223 -0.029 0.000 2.051 29 L HA -0.141 4.199 4.340 0.000 0.000 0.214 29 L C 2.138 178.973 176.870 -0.058 0.000 1.076 29 L CA 2.021 56.815 54.840 -0.076 0.000 0.758 29 L CB -0.173 41.701 42.059 -0.309 0.000 0.890 29 L HN 0.255 nan 8.230 nan 0.000 0.433 30 R N -1.169 119.183 120.500 -0.246 0.000 2.316 30 R HA 0.001 4.341 4.340 0.000 0.000 0.202 30 R C 1.744 178.073 176.300 0.049 0.000 1.029 30 R CA 0.931 56.895 56.100 -0.226 0.000 1.018 30 R CB -0.289 29.859 30.300 -0.253 0.000 0.888 30 R HN 0.478 nan 8.270 nan 0.000 0.471 31 M N -0.751 118.853 119.600 0.006 0.000 2.561 31 M HA 0.065 4.545 4.480 0.000 0.000 0.238 31 M C -0.336 175.826 176.300 -0.230 0.000 1.131 31 M CA 0.509 55.709 55.300 -0.167 0.000 1.046 31 M CB 0.362 32.764 32.600 -0.331 0.000 1.532 31 M HN -0.047 nan 8.290 nan 0.000 0.497 32 Y N 0.581 120.916 120.300 0.058 0.000 2.310 32 Y HA 0.363 4.913 4.550 0.000 0.000 0.326 32 Y C 0.587 176.574 175.900 0.145 0.000 1.151 32 Y CA -0.798 57.356 58.100 0.091 0.000 1.195 32 Y CB 0.655 39.192 38.460 0.127 0.000 1.210 32 Y HN 0.041 nan 8.280 nan 0.000 0.483 33 R N 3.619 124.222 120.500 0.172 0.000 2.390 33 R HA 0.349 4.689 4.340 0.000 0.000 0.291 33 R C -1.057 175.382 176.300 0.231 0.000 1.070 33 R CA -0.564 55.616 56.100 0.133 0.000 1.014 33 R CB 0.424 30.755 30.300 0.052 0.000 1.007 33 R HN 0.584 nan 8.270 nan 0.000 0.466 34 M N 2.870 122.550 119.600 0.133 0.000 2.300 34 M HA 0.402 4.882 4.480 0.000 0.000 0.348 34 M C 0.195 176.551 176.300 0.094 0.000 1.151 34 M CA -0.694 54.652 55.300 0.077 0.000 1.046 34 M CB 1.517 34.017 32.600 -0.166 0.000 1.647 34 M HN 0.792 nan 8.290 nan 0.000 0.451 35 G N 1.593 110.389 108.800 -0.006 0.000 2.571 35 G HA2 0.657 4.617 3.960 0.000 0.000 0.304 35 G HA3 0.657 4.617 3.960 0.000 0.000 0.304 35 G C -2.276 172.404 174.900 -0.367 0.000 1.314 35 G CA -0.501 44.471 45.100 -0.213 0.000 0.975 35 G HN 0.703 nan 8.290 nan 0.000 0.485 36 W N 0.651 121.729 121.300 -0.370 0.000 2.469 36 W HA 0.723 5.383 4.660 0.000 0.000 0.320 36 W C -0.622 175.621 176.519 -0.459 0.000 1.086 36 W CA -0.428 56.800 57.345 -0.194 0.000 1.211 36 W CB 1.773 31.177 29.460 -0.094 0.000 1.298 36 W HN 0.311 nan 8.180 nan 0.000 0.525 37 F N 1.709 121.836 119.950 0.295 0.000 2.620 37 F HA 0.667 5.194 4.527 -0.000 0.000 0.320 37 F C 0.063 176.025 175.800 0.269 0.000 1.069 37 F CA -1.441 56.717 58.000 0.263 0.000 0.953 37 F CB 1.999 41.231 39.000 0.387 0.000 1.322 37 F HN 0.223 nan 8.300 nan 0.000 0.479 38 R N 0.979 121.662 120.500 0.305 0.000 2.707 38 R HA 0.589 4.929 4.340 0.000 0.000 0.272 38 R C -2.002 174.355 176.300 0.095 0.000 1.011 38 R CA -1.050 55.035 56.100 -0.024 0.000 0.893 38 R CB 2.328 32.232 30.300 -0.661 0.000 1.233 38 R HN 0.717 nan 8.270 nan 0.000 0.464 39 Q N 2.080 121.929 119.800 0.081 0.000 2.303 39 Q HA 0.514 4.854 4.340 0.000 0.000 0.267 39 Q C -1.266 174.758 176.000 0.040 0.000 1.011 39 Q CA -0.575 55.287 55.803 0.099 0.000 0.740 39 Q CB 2.178 31.021 28.738 0.174 0.000 1.250 39 Q HN 0.826 nan 8.270 nan 0.000 0.458 40 A N 4.850 127.684 122.820 0.024 0.000 2.386 40 A HA 0.501 4.821 4.320 0.000 0.000 0.248 40 A C -2.316 175.291 177.584 0.039 0.000 1.082 40 A CA -1.144 50.911 52.037 0.030 0.000 0.789 40 A CB -0.105 18.914 19.000 0.031 0.000 1.025 40 A HN 0.586 nan 8.150 nan 0.000 0.490 41 P HA 0.238 nan 4.420 nan 0.000 0.263 41 P C 0.940 178.257 177.300 0.029 0.000 1.195 41 P CA 1.906 65.028 63.100 0.036 0.000 0.762 41 P CB 0.509 32.229 31.700 0.034 0.000 0.799 42 G N 2.055 110.870 108.800 0.026 0.000 2.179 42 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 42 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 42 G C 0.087 174.998 174.900 0.019 0.000 0.977 42 G CA 0.013 45.125 45.100 0.020 0.000 0.641 42 G HN 0.533 nan 8.290 nan 0.000 0.533 43 K N 0.140 120.554 120.400 0.025 0.000 2.306 43 K HA 0.541 4.861 4.320 0.000 0.000 0.236 43 K C 0.044 176.660 176.600 0.027 0.000 1.013 43 K CA -0.906 55.397 56.287 0.026 0.000 0.857 43 K CB 1.588 34.107 32.500 0.031 0.000 1.214 43 K HN 0.268 nan 8.250 nan 0.000 0.449 44 E N 1.539 121.757 120.200 0.030 0.000 2.392 44 E HA 0.016 4.367 4.350 0.000 0.000 0.264 44 E C -0.230 176.403 176.600 0.055 0.000 1.024 44 E CA -0.083 56.336 56.400 0.032 0.000 0.903 44 E CB 0.839 30.561 29.700 0.037 0.000 0.963 44 E HN 0.220 nan 8.360 nan 0.000 0.432 45 R N 2.319 122.849 120.500 0.049 0.000 2.643 45 R HA -0.007 4.333 4.340 0.000 0.000 0.270 45 R C -0.172 176.239 176.300 0.185 0.000 1.061 45 R CA 0.332 56.494 56.100 0.103 0.000 1.107 45 R CB 0.459 30.771 30.300 0.022 0.000 0.999 45 R HN 0.668 nan 8.270 nan 0.000 0.460 46 E N 3.362 123.721 120.200 0.266 0.000 2.408 46 E HA 0.166 4.516 4.350 0.000 0.000 0.275 46 E C -1.347 175.492 176.600 0.399 0.000 0.935 46 E CA -0.915 55.670 56.400 0.309 0.000 0.775 46 E CB 0.945 30.757 29.700 0.188 0.000 1.277 46 E HN 0.404 nan 8.360 nan 0.000 0.455 47 F N 2.073 122.115 119.950 0.153 0.000 2.518 47 F HA 0.156 4.684 4.527 0.001 0.000 0.359 47 F C 0.234 175.976 175.800 -0.097 0.000 1.118 47 F CA 0.222 58.111 58.000 -0.186 0.000 1.287 47 F CB 1.218 40.154 39.000 -0.108 0.000 1.132 47 F HN 0.333 nan 8.300 nan 0.000 0.587 48 V N 3.547 122.956 119.914 -0.841 0.000 2.854 48 V HA 0.482 4.603 4.120 0.000 0.000 0.236 48 V C 0.871 176.535 176.094 -0.717 0.000 1.157 48 V CA 0.660 62.686 62.300 -0.457 0.000 1.187 48 V CB 0.024 31.830 31.823 -0.028 0.000 0.949 48 V HN 1.016 nan 8.190 nan 0.000 0.488 49 G N -1.222 106.862 108.800 -1.194 0.000 2.523 49 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 49 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 49 G C -1.488 173.113 174.900 -0.499 0.000 1.450 49 G CA 0.288 44.938 45.100 -0.750 0.000 0.790 49 G HN 0.020 nan 8.290 nan 0.000 0.496 50 T N -0.751 113.771 114.554 -0.054 0.000 2.916 50 T HA 0.713 5.064 4.350 0.000 0.000 0.305 50 T C -0.470 174.236 174.700 0.011 0.000 1.119 50 T CA -0.366 61.805 62.100 0.118 0.000 1.008 50 T CB 1.338 70.467 68.868 0.436 0.000 1.129 50 T HN 1.197 nan 8.240 nan 0.000 0.480 51 M N 2.959 122.546 119.600 -0.023 0.000 2.593 51 M HA 0.873 5.353 4.480 0.000 0.000 0.290 51 M C -1.250 174.978 176.300 -0.121 0.000 1.244 51 M CA -1.049 54.191 55.300 -0.099 0.000 0.857 51 M CB 2.095 34.586 32.600 -0.182 0.000 1.738 51 M HN 0.342 nan 8.290 nan 0.000 0.461 52 V N -1.328 118.520 119.914 -0.111 0.000 2.715 52 V HA 0.516 4.636 4.120 0.000 0.000 0.310 52 V C -0.374 175.666 176.094 -0.090 0.000 1.054 52 V CA -0.563 61.688 62.300 -0.082 0.000 0.928 52 V CB 1.448 33.276 31.823 0.007 0.000 1.007 52 V HN 1.147 nan 8.190 nan 0.000 0.437 53 W N 1.562 122.873 121.300 0.019 0.000 2.525 53 W HA -0.017 4.643 4.660 0.001 0.000 0.259 53 W C 2.370 178.894 176.519 0.009 0.000 1.253 53 W CA 1.201 58.555 57.345 0.016 0.000 1.262 53 W CB -0.145 29.321 29.460 0.009 0.000 1.122 53 W HN 0.848 nan 8.180 nan 0.000 0.607 54 S N -2.258 113.549 115.700 0.179 0.000 2.556 54 S HA 0.195 4.665 4.470 0.000 0.000 0.216 54 S C 0.610 175.250 174.600 0.067 0.000 0.970 54 S CA -0.075 58.188 58.200 0.106 0.000 0.912 54 S CB 0.264 63.503 63.200 0.065 0.000 0.790 54 S HN -0.023 nan 8.310 nan 0.000 0.504 55 S N -0.113 115.619 115.700 0.053 0.000 2.570 55 S HA 0.475 4.945 4.470 0.000 0.000 0.286 55 S C -0.630 173.987 174.600 0.028 0.000 1.099 55 S CA -0.605 57.616 58.200 0.035 0.000 0.913 55 S CB 1.535 64.749 63.200 0.024 0.000 1.085 55 S HN 0.066 nan 8.310 nan 0.000 0.480 56 D N 1.470 121.890 120.400 0.033 0.000 2.333 56 D HA 0.093 4.733 4.640 0.000 0.000 0.208 56 D C 0.748 177.067 176.300 0.032 0.000 0.984 56 D CA 0.709 54.729 54.000 0.034 0.000 0.873 56 D CB 0.048 40.872 40.800 0.041 0.000 0.935 56 D HN 0.688 nan 8.370 nan 0.000 0.521 57 T N -0.462 114.111 114.554 0.031 0.000 2.817 57 T HA 0.537 4.887 4.350 0.000 0.000 0.293 57 T C 0.202 174.910 174.700 0.014 0.000 0.964 57 T CA -0.595 61.528 62.100 0.039 0.000 1.085 57 T CB 1.068 69.966 68.868 0.051 0.000 0.921 57 T HN -0.183 nan 8.240 nan 0.000 0.502 58 I N 3.078 123.642 120.570 -0.009 0.000 2.562 58 I HA 0.429 4.599 4.170 0.000 0.000 0.301 58 I C -0.684 175.330 176.117 -0.172 0.000 1.003 58 I CA -1.288 59.918 61.300 -0.157 0.000 1.127 58 I CB 1.753 39.565 38.000 -0.314 0.000 1.304 58 I HN 0.703 nan 8.210 nan 0.000 0.446 59 Y N 5.507 125.635 120.300 -0.287 0.000 2.360 59 Y HA 0.579 5.129 4.550 0.000 0.000 0.337 59 Y C -1.464 174.271 175.900 -0.274 0.000 1.039 59 Y CA -0.552 57.458 58.100 -0.150 0.000 1.109 59 Y CB 0.894 39.375 38.460 0.036 0.000 1.201 59 Y HN 0.369 nan 8.280 nan 0.000 0.458 60 Y N 3.427 123.387 120.300 -0.567 0.000 2.485 60 Y HA 0.688 5.238 4.550 0.000 0.000 0.345 60 Y C 0.196 175.805 175.900 -0.485 0.000 0.998 60 Y CA -1.114 56.758 58.100 -0.381 0.000 1.059 60 Y CB 1.558 39.866 38.460 -0.252 0.000 1.234 60 Y HN 0.806 nan 8.280 nan 0.000 0.461 61 A N 1.455 124.284 122.820 0.016 0.000 2.498 61 A HA 0.061 4.381 4.320 0.000 0.000 0.239 61 A C 0.847 178.411 177.584 -0.034 0.000 1.068 61 A CA -0.152 51.929 52.037 0.074 0.000 0.766 61 A CB 0.101 19.180 19.000 0.131 0.000 1.003 61 A HN 0.895 nan 8.150 nan 0.000 0.497 62 D N 1.199 121.588 120.400 -0.018 0.000 2.182 62 D HA -0.158 4.482 4.640 0.000 0.000 0.201 62 D C 2.337 178.587 176.300 -0.083 0.000 0.986 62 D CA 1.979 55.952 54.000 -0.046 0.000 0.847 62 D CB -0.221 40.573 40.800 -0.010 0.000 0.942 62 D HN 0.713 nan 8.370 nan 0.000 0.467 63 S N -0.169 115.487 115.700 -0.075 0.000 2.420 63 S HA -0.173 4.298 4.470 0.000 0.000 0.237 63 S C 1.940 176.389 174.600 -0.252 0.000 1.023 63 S CA 1.616 59.744 58.200 -0.120 0.000 0.991 63 S CB -0.377 62.776 63.200 -0.079 0.000 0.792 63 S HN 0.272 nan 8.310 nan 0.000 0.488 64 V N -2.997 116.729 119.914 -0.313 0.000 3.485 64 V HA 0.439 4.560 4.120 0.000 0.000 0.280 64 V C 0.435 176.260 176.094 -0.449 0.000 1.495 64 V CA -0.494 61.457 62.300 -0.583 0.000 1.018 64 V CB -0.579 30.754 31.823 -0.816 0.000 0.818 64 V HN 0.291 nan 8.190 nan 0.000 0.436 65 K N 1.611 121.833 120.400 -0.297 0.000 2.484 65 K HA 0.370 4.690 4.320 0.000 0.000 0.280 65 K C 1.300 177.724 176.600 -0.292 0.000 1.013 65 K CA 1.305 57.400 56.287 -0.319 0.000 1.029 65 K CB 0.173 32.575 32.500 -0.164 0.000 0.902 65 K HN 0.909 nan 8.250 nan 0.000 0.481 66 G N 3.763 112.356 108.800 -0.346 0.000 2.176 66 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 66 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 66 G C 0.789 175.577 174.900 -0.186 0.000 0.979 66 G CA 0.485 45.451 45.100 -0.224 0.000 0.641 66 G HN 0.735 nan 8.290 nan 0.000 0.530 67 R N -1.579 118.792 120.500 -0.215 0.000 2.243 67 R HA 0.375 4.716 4.340 0.000 0.000 0.193 67 R C 0.196 176.586 176.300 0.150 0.000 0.933 67 R CA 0.211 56.270 56.100 -0.067 0.000 1.105 67 R CB 0.364 30.590 30.300 -0.122 0.000 1.169 67 R HN 0.230 nan 8.270 nan 0.000 0.599 68 F N 1.323 121.103 119.950 -0.283 0.000 2.425 68 F HA 0.482 5.010 4.527 0.001 0.000 0.331 68 F C 0.242 175.846 175.800 -0.326 0.000 1.085 68 F CA -1.744 56.102 58.000 -0.256 0.000 1.028 68 F CB 1.132 40.017 39.000 -0.192 0.000 1.177 68 F HN -0.178 nan 8.300 nan 0.000 0.487 69 I N 4.343 124.918 120.570 0.007 0.000 2.466 69 I HA 0.354 4.524 4.170 0.000 0.000 0.289 69 I C -0.289 175.915 176.117 0.144 0.000 1.026 69 I CA -0.620 60.724 61.300 0.074 0.000 1.078 69 I CB 1.887 39.891 38.000 0.007 0.000 1.249 69 I HN 0.396 nan 8.210 nan 0.000 0.429 70 I N 5.511 126.258 120.570 0.294 0.000 2.353 70 I HA 0.346 4.517 4.170 0.000 0.000 0.293 70 I C 0.538 176.738 176.117 0.139 0.000 0.992 70 I CA 0.123 61.526 61.300 0.170 0.000 1.268 70 I CB 1.489 39.570 38.000 0.135 0.000 1.387 70 I HN 0.710 nan 8.210 nan 0.000 0.478 71 S N 6.485 122.279 115.700 0.156 0.000 2.720 71 S HA 0.831 5.301 4.470 0.000 0.000 0.287 71 S C -0.758 173.965 174.600 0.206 0.000 1.168 71 S CA -1.049 57.244 58.200 0.154 0.000 0.832 71 S CB 2.486 65.772 63.200 0.143 0.000 1.166 71 S HN 0.753 nan 8.310 nan 0.000 0.493 72 R N -0.222 120.401 120.500 0.206 0.000 2.774 72 R HA 0.644 4.984 4.340 0.000 0.000 0.272 72 R C -2.187 174.306 176.300 0.321 0.000 1.000 72 R CA -0.712 55.509 56.100 0.202 0.000 0.906 72 R CB 1.456 31.765 30.300 0.015 0.000 1.227 72 R HN 0.597 nan 8.270 nan 0.000 0.468 73 D N 0.903 121.512 120.400 0.349 0.000 2.453 73 D HA 0.225 4.865 4.640 0.000 0.000 0.238 73 D C -0.247 176.212 176.300 0.265 0.000 1.088 73 D CA -0.460 53.724 54.000 0.308 0.000 0.854 73 D CB 1.230 42.245 40.800 0.358 0.000 1.076 73 D HN 0.706 nan 8.370 nan 0.000 0.533 74 N N 1.963 120.807 118.700 0.240 0.000 2.043 74 N HA -0.201 4.539 4.740 0.000 0.000 0.193 74 N C 1.744 177.303 175.510 0.082 0.000 1.037 74 N CA 1.617 54.787 53.050 0.201 0.000 0.851 74 N CB 0.170 38.750 38.487 0.156 0.000 1.027 74 N HN 0.481 nan 8.380 nan 0.000 0.422 75 A N 0.777 123.640 122.820 0.073 0.000 2.019 75 A HA -0.096 4.224 4.320 0.000 0.000 0.219 75 A C 1.618 179.217 177.584 0.025 0.000 1.164 75 A CA 1.346 53.402 52.037 0.033 0.000 0.644 75 A CB 0.036 19.059 19.000 0.039 0.000 0.805 75 A HN 0.103 nan 8.150 nan 0.000 0.449 76 K N -0.379 120.057 120.400 0.060 0.000 2.358 76 K HA 0.084 4.404 4.320 0.000 0.000 0.197 76 K C -0.204 176.417 176.600 0.036 0.000 1.025 76 K CA -0.147 56.172 56.287 0.053 0.000 1.104 76 K CB 0.012 32.567 32.500 0.092 0.000 0.855 76 K HN 0.434 nan 8.250 nan 0.000 0.531 77 N N 1.770 120.488 118.700 0.030 0.000 2.714 77 N HA -0.137 4.603 4.740 0.000 0.000 0.252 77 N C -1.016 174.591 175.510 0.163 0.000 1.014 77 N CA 1.059 54.116 53.050 0.012 0.000 0.735 77 N CB -1.291 37.119 38.487 -0.129 0.000 0.924 77 N HN 0.114 nan 8.380 nan 0.000 0.540 78 T N -0.394 114.266 114.554 0.176 0.000 2.848 78 T HA 0.563 4.913 4.350 0.000 0.000 0.285 78 T C 0.212 174.796 174.700 -0.193 0.000 0.995 78 T CA -0.528 61.537 62.100 -0.058 0.000 0.970 78 T CB 2.556 71.295 68.868 -0.216 0.000 0.976 78 T HN -0.099 nan 8.240 nan 0.000 0.441 79 V N 3.741 123.511 119.914 -0.239 0.000 2.483 79 V HA 0.522 4.643 4.120 0.000 0.000 0.295 79 V C -1.113 174.879 176.094 -0.171 0.000 1.035 79 V CA -0.873 61.311 62.300 -0.193 0.000 0.896 79 V CB 0.916 32.663 31.823 -0.126 0.000 0.986 79 V HN 0.786 nan 8.190 nan 0.000 0.447 80 Y N 3.842 124.271 120.300 0.216 0.000 2.487 80 Y HA 0.709 5.259 4.550 0.000 0.000 0.337 80 Y C -0.227 175.666 175.900 -0.010 0.000 1.076 80 Y CA -1.058 57.122 58.100 0.134 0.000 1.115 80 Y CB 1.778 40.251 38.460 0.022 0.000 1.235 80 Y HN 0.484 nan 8.280 nan 0.000 0.468 81 L N 3.051 124.138 121.223 -0.225 0.000 2.345 81 L HA 0.457 4.797 4.340 0.000 0.000 0.274 81 L C -0.907 175.681 176.870 -0.470 0.000 0.999 81 L CA -0.731 53.742 54.840 -0.612 0.000 0.849 81 L CB 1.121 42.278 42.059 -1.503 0.000 1.220 81 L HN 0.632 nan 8.230 nan 0.000 0.422 82 Q N 4.928 124.549 119.800 -0.298 0.000 2.314 82 Q HA 0.492 4.832 4.340 0.000 0.000 0.257 82 Q C -1.205 174.543 176.000 -0.421 0.000 0.975 82 Q CA 0.334 55.960 55.803 -0.294 0.000 0.933 82 Q CB 0.881 29.518 28.738 -0.169 0.000 1.195 82 Q HN 0.665 nan 8.270 nan 0.000 0.426 83 M N 4.137 123.389 119.600 -0.579 0.000 2.129 83 M HA 0.466 4.946 4.480 0.000 0.000 0.348 83 M C -0.548 175.552 176.300 -0.333 0.000 1.116 83 M CA -0.419 54.388 55.300 -0.822 0.000 1.022 83 M CB 1.154 33.066 32.600 -1.146 0.000 1.599 83 M HN 0.505 nan 8.290 nan 0.000 0.449 84 N N 0.585 119.235 118.700 -0.084 0.000 2.380 84 N HA 0.361 5.101 4.740 0.000 0.000 0.290 84 N C -0.524 175.027 175.510 0.070 0.000 1.236 84 N CA -0.550 52.489 53.050 -0.019 0.000 0.780 84 N CB 1.918 40.390 38.487 -0.024 0.000 1.438 84 N HN 0.660 nan 8.380 nan 0.000 0.491 85 S N 0.127 115.839 115.700 0.021 0.000 3.550 85 S HA -0.171 4.299 4.470 0.000 0.000 0.372 85 S C 0.232 174.868 174.600 0.061 0.000 0.966 85 S CA 0.151 58.367 58.200 0.025 0.000 1.229 85 S CB -1.489 61.715 63.200 0.007 0.000 0.917 85 S HN 0.357 nan 8.310 nan 0.000 0.496 86 L N 0.787 122.046 121.223 0.060 0.000 2.485 86 L HA 0.201 4.541 4.340 0.000 0.000 0.275 86 L C 0.754 177.660 176.870 0.059 0.000 1.207 86 L CA 0.636 55.529 54.840 0.088 0.000 0.855 86 L CB 0.378 42.455 42.059 0.030 0.000 1.114 86 L HN 0.256 nan 8.230 nan 0.000 0.485 87 K N 3.256 123.702 120.400 0.076 0.000 2.385 87 K HA 0.349 4.670 4.320 0.000 0.000 0.248 87 K C -1.959 174.675 176.600 0.057 0.000 0.955 87 K CA -1.690 54.625 56.287 0.047 0.000 0.816 87 K CB 1.698 34.216 32.500 0.030 0.000 1.250 87 K HN 0.112 nan 8.250 nan 0.000 0.434 88 P HA -0.200 nan 4.420 nan 0.000 0.217 88 P C 0.144 177.477 177.300 0.056 0.000 1.148 88 P CA 1.362 64.488 63.100 0.043 0.000 0.828 88 P CB 0.273 31.990 31.700 0.029 0.000 0.783 89 E N -0.982 119.248 120.200 0.050 0.000 2.472 89 E HA -0.112 4.238 4.350 0.000 0.000 0.200 89 E C 1.162 177.812 176.600 0.085 0.000 1.046 89 E CA 0.700 57.132 56.400 0.052 0.000 0.871 89 E CB -0.873 28.845 29.700 0.030 0.000 0.806 89 E HN 0.332 nan 8.360 nan 0.000 0.533 90 D N 0.050 120.528 120.400 0.130 0.000 2.355 90 D HA -0.026 4.615 4.640 0.000 0.000 0.218 90 D C -0.052 176.414 176.300 0.276 0.000 1.004 90 D CA 0.424 54.571 54.000 0.246 0.000 0.880 90 D CB -0.076 40.928 40.800 0.341 0.000 0.911 90 D HN 0.031 nan 8.370 nan 0.000 0.528 91 T N 1.440 116.095 114.554 0.169 0.000 2.867 91 T HA 0.398 4.748 4.350 0.000 0.000 0.297 91 T C 0.248 175.030 174.700 0.136 0.000 0.989 91 T CA 0.146 62.336 62.100 0.150 0.000 1.159 91 T CB 0.733 69.654 68.868 0.088 0.000 0.928 91 T HN 0.175 nan 8.240 nan 0.000 0.538 92 A N 3.077 125.995 122.820 0.164 0.000 2.522 92 A HA 0.557 4.877 4.320 0.000 0.000 0.291 92 A C -1.089 176.535 177.584 0.066 0.000 1.039 92 A CA -0.850 51.210 52.037 0.037 0.000 0.643 92 A CB 0.699 19.589 19.000 -0.183 0.000 1.310 92 A HN 0.566 nan 8.150 nan 0.000 0.436 93 V N 1.125 121.027 119.914 -0.019 0.000 2.461 93 V HA 0.383 4.504 4.120 0.000 0.000 0.275 93 V C -0.821 175.131 176.094 -0.237 0.000 1.047 93 V CA 0.141 62.389 62.300 -0.086 0.000 0.955 93 V CB 0.440 32.173 31.823 -0.150 0.000 0.988 93 V HN 0.657 nan 8.190 nan 0.000 0.471 94 Y N 4.202 124.414 120.300 -0.146 0.000 2.330 94 Y HA 0.583 5.133 4.550 0.001 0.000 0.336 94 Y C -0.365 175.540 175.900 0.009 0.000 1.036 94 Y CA -0.309 57.835 58.100 0.072 0.000 1.125 94 Y CB 1.375 39.918 38.460 0.138 0.000 1.194 94 Y HN 0.535 nan 8.280 nan 0.000 0.469 95 Y N 1.813 122.436 120.300 0.538 0.000 2.446 95 Y HA 0.490 5.041 4.550 0.001 0.000 0.345 95 Y C -0.111 175.897 175.900 0.180 0.000 0.984 95 Y CA -1.161 57.176 58.100 0.395 0.000 1.058 95 Y CB 1.550 40.306 38.460 0.493 0.000 1.220 95 Y HN 0.648 nan 8.280 nan 0.000 0.455 96 c N 2.673 121.218 118.600 -0.092 0.000 2.391 96 c HA 0.988 5.558 4.570 0.000 0.000 0.339 96 c C -0.228 173.654 174.090 -0.347 0.000 1.205 96 c CA -0.135 55.847 56.329 -0.578 0.000 1.937 96 c CB -0.367 41.448 42.510 -1.158 0.000 2.341 96 c HN 0.977 nan 8.230 nan 0.000 0.516 97 A N 2.977 125.522 122.820 -0.459 0.000 2.594 97 A HA 0.973 5.293 4.320 0.000 0.000 0.291 97 A C -1.017 176.480 177.584 -0.145 0.000 1.105 97 A CA -0.016 51.654 52.037 -0.612 0.000 0.694 97 A CB 1.298 19.349 19.000 -1.581 0.000 1.291 97 A HN 2.234 nan 8.150 nan 0.000 0.410 98 A N -0.273 122.554 122.820 0.012 0.000 2.422 98 A HA 0.916 5.236 4.320 0.000 0.000 0.302 98 A C -0.167 177.594 177.584 0.294 0.000 1.041 98 A CA -0.010 52.166 52.037 0.231 0.000 0.708 98 A CB 1.645 20.700 19.000 0.091 0.000 1.257 98 A HN 2.332 nan 8.150 nan 0.000 0.414 99 G N -0.050 108.889 108.800 0.232 0.000 2.696 99 G HA2 0.733 4.694 3.960 0.000 0.000 0.295 99 G HA3 0.733 4.694 3.960 0.000 0.000 0.295 99 G C -0.210 174.773 174.900 0.138 0.000 1.398 99 G CA 0.069 45.237 45.100 0.115 0.000 0.920 99 G HN 1.746 nan 8.290 nan 0.000 0.492 100 A N -0.165 122.676 122.820 0.035 0.000 2.546 100 A HA 0.511 4.831 4.320 0.000 0.000 0.243 100 A C 1.159 178.638 177.584 -0.175 0.000 1.063 100 A CA 0.677 52.544 52.037 -0.284 0.000 0.757 100 A CB 0.220 19.218 19.000 -0.003 0.000 0.991 100 A HN 1.708 nan 8.150 nan 0.000 0.503 101 G N 2.468 111.076 108.800 -0.321 0.000 3.714 101 G HA2 0.403 4.363 3.960 0.000 0.000 0.276 101 G HA3 0.403 4.363 3.960 0.000 0.000 0.276 101 G C -0.079 174.679 174.900 -0.238 0.000 1.058 101 G CA -0.536 44.444 45.100 -0.200 0.000 1.700 101 G HN 0.674 nan 8.290 nan 0.000 0.605 102 W N -0.123 121.113 121.300 -0.107 0.000 2.030 102 W HA 0.475 5.136 4.660 0.000 0.000 0.371 102 W C 1.444 177.927 176.519 -0.061 0.000 1.456 102 W CA -0.151 57.145 57.345 -0.081 0.000 1.570 102 W CB 1.104 30.516 29.460 -0.081 0.000 1.249 102 W HN 0.294 nan 8.180 nan 0.000 0.677 103 A N 0.707 123.697 122.820 0.283 0.000 1.872 103 A HA 0.245 4.565 4.320 0.000 0.000 0.214 103 A C 1.029 178.662 177.584 0.081 0.000 1.187 103 A CA 1.474 53.591 52.037 0.133 0.000 0.614 103 A CB -0.887 18.189 19.000 0.128 0.000 0.826 103 A HN 0.697 nan 8.150 nan 0.000 0.442 104 G N -1.853 106.993 108.800 0.076 0.000 3.113 104 G HA2 0.464 4.424 3.960 0.000 0.000 0.301 104 G HA3 0.464 4.424 3.960 0.000 0.000 0.301 104 G C -0.373 174.532 174.900 0.008 0.000 1.606 104 G CA 0.688 45.804 45.100 0.027 0.000 1.060 104 G HN 0.564 nan 8.290 nan 0.000 0.540 105 T N 2.062 116.621 114.554 0.010 0.000 5.378 105 T HA 0.044 4.395 4.350 0.000 0.000 0.275 105 T C 0.641 175.339 174.700 -0.002 0.000 0.919 105 T CA -0.385 61.710 62.100 -0.008 0.000 0.507 105 T CB -1.270 67.579 68.868 -0.031 0.000 0.520 105 T HN 0.651 nan 8.240 nan 0.000 0.234 106 M N 2.106 121.701 119.600 -0.009 0.000 2.069 106 M HA -0.138 4.342 4.480 0.000 0.000 0.472 106 M C 0.496 176.781 176.300 -0.025 0.000 0.975 106 M CA 1.209 56.498 55.300 -0.018 0.000 0.568 106 M CB 0.038 32.628 32.600 -0.017 0.000 1.800 106 M HN 0.387 nan 8.290 nan 0.000 0.564 107 T N 2.601 117.118 114.554 -0.063 0.000 2.867 107 T HA 0.044 4.394 4.350 0.000 0.000 0.297 107 T C -0.064 174.521 174.700 -0.192 0.000 0.989 107 T CA -0.134 61.856 62.100 -0.183 0.000 1.159 107 T CB 0.135 68.779 68.868 -0.372 0.000 0.928 107 T HN 0.478 nan 8.240 nan 0.000 0.538 108 D N 2.669 122.979 120.400 -0.150 0.000 2.373 108 D HA 0.161 4.801 4.640 0.000 0.000 0.227 108 D C -0.843 175.394 176.300 -0.106 0.000 1.091 108 D CA -0.622 53.350 54.000 -0.047 0.000 0.840 108 D CB 0.246 41.050 40.800 0.006 0.000 1.060 108 D HN 0.419 nan 8.370 nan 0.000 0.502 109 Y N 3.330 123.695 120.300 0.108 0.000 2.637 109 Y HA 0.134 4.684 4.550 0.000 0.000 0.350 109 Y C 1.805 177.735 175.900 0.049 0.000 1.069 109 Y CA 0.001 58.108 58.100 0.012 0.000 1.397 109 Y CB 0.216 38.582 38.460 -0.157 0.000 1.163 109 Y HN 0.417 nan 8.280 nan 0.000 0.527 110 N N 2.080 120.770 118.700 -0.016 0.000 2.409 110 N HA -0.047 4.693 4.740 0.000 0.000 0.174 110 N C -0.903 174.406 175.510 -0.334 0.000 1.037 110 N CA 0.550 53.453 53.050 -0.245 0.000 0.898 110 N CB 0.369 38.475 38.487 -0.635 0.000 1.010 110 N HN 0.388 nan 8.380 nan 0.000 0.445 111 Y N -0.766 119.561 120.300 0.045 0.000 2.409 111 Y HA 0.374 4.924 4.550 0.001 0.000 0.343 111 Y C -0.916 174.867 175.900 -0.196 0.000 0.973 111 Y CA -0.938 57.174 58.100 0.019 0.000 1.064 111 Y CB 0.944 39.359 38.460 -0.075 0.000 1.207 111 Y HN -0.095 nan 8.280 nan 0.000 0.452 112 W N 0.746 122.121 121.300 0.124 0.000 3.022 112 W HA 0.663 5.323 4.660 -0.000 0.000 0.335 112 W C 0.240 176.806 176.519 0.078 0.000 1.133 112 W CA -1.194 56.183 57.345 0.053 0.000 1.219 112 W CB 1.808 31.241 29.460 -0.045 0.000 1.409 112 W HN 0.741 nan 8.180 nan 0.000 0.507 113 G N 1.017 109.990 108.800 0.290 0.000 2.616 113 G HA2 0.149 4.110 3.960 0.000 0.000 0.268 113 G HA3 0.149 4.110 3.960 0.000 0.000 0.268 113 G C 0.392 175.504 174.900 0.354 0.000 1.213 113 G CA -0.304 44.941 45.100 0.242 0.000 0.926 113 G HN 0.475 nan 8.290 nan 0.000 0.523 114 Q N -0.353 119.597 119.800 0.251 0.000 2.435 114 Q HA 0.178 4.518 4.340 0.000 0.000 0.207 114 Q C 1.283 177.438 176.000 0.259 0.000 0.956 114 Q CA 0.903 56.859 55.803 0.255 0.000 0.917 114 Q CB 0.183 29.011 28.738 0.149 0.000 0.997 114 Q HN 1.139 nan 8.270 nan 0.000 0.497 115 G N 0.479 109.372 108.800 0.154 0.000 2.675 115 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 115 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 115 G C -0.858 174.009 174.900 -0.054 0.000 1.215 115 G CA -0.185 44.805 45.100 -0.184 0.000 0.777 115 G HN 0.088 nan 8.290 nan 0.000 0.638 116 T N 0.736 115.273 114.554 -0.029 0.000 2.886 116 T HA 0.613 4.964 4.350 0.000 0.000 0.292 116 T C -0.553 174.180 174.700 0.055 0.000 1.012 116 T CA -0.369 61.754 62.100 0.039 0.000 0.982 116 T CB 1.669 70.589 68.868 0.086 0.000 1.018 116 T HN 0.770 nan 8.240 nan 0.000 0.451 117 Q N 3.464 123.290 119.800 0.044 0.000 2.282 117 Q HA 0.586 4.927 4.340 0.000 0.000 0.260 117 Q C -1.550 174.492 176.000 0.069 0.000 0.964 117 Q CA -0.553 55.292 55.803 0.071 0.000 0.880 117 Q CB 1.714 30.477 28.738 0.041 0.000 1.286 117 Q HN 0.567 nan 8.270 nan 0.000 0.445 118 V N 3.144 123.132 119.914 0.124 0.000 2.531 118 V HA 0.440 4.560 4.120 0.000 0.000 0.301 118 V C -0.396 175.751 176.094 0.087 0.000 1.034 118 V CA -0.612 61.722 62.300 0.057 0.000 0.865 118 V CB 2.077 33.878 31.823 -0.037 0.000 0.995 118 V HN 0.782 nan 8.190 nan 0.000 0.424 119 T N 4.237 118.817 114.554 0.042 0.000 2.779 119 T HA 0.554 4.905 4.350 0.000 0.000 0.280 119 T C -0.366 174.350 174.700 0.027 0.000 0.987 119 T CA -0.375 61.751 62.100 0.045 0.000 0.966 119 T CB 1.612 70.500 68.868 0.033 0.000 0.933 119 T HN 0.349 nan 8.240 nan 0.000 0.442 120 V N 4.187 124.125 119.914 0.039 0.000 2.347 120 V HA 0.421 4.541 4.120 0.000 0.000 0.280 120 V C 0.734 176.842 176.094 0.023 0.000 1.021 120 V CA -0.803 61.512 62.300 0.026 0.000 0.847 120 V CB 1.052 32.900 31.823 0.042 0.000 0.990 120 V HN 1.084 nan 8.190 nan 0.000 0.444 121 S N 0.000 115.707 115.700 0.012 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.207 58.200 0.011 0.000 1.107 121 S CB 0.000 63.203 63.200 0.006 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517