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 3guv_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIKVYLYTRV STSIQIEGYS LEAQKSRMKA FAIYNDYEIV GEYEDAGKSG DATA SEQUENCE KSIEGRIQFN RMMEDIKSGK DGVSFVLVFK LSRFARNAAD VLSTLQIMQD DATA SEQUENCE YGVNLICVED GIDSSKDXXK LMISVLSAVA EIERENIRIQ TMEGCIQKAR DATA SEQUENCE E 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.665 176.600 0.108 0.000 0.988 5 K CA 0.000 56.330 56.287 0.071 0.000 0.838 5 K CB 0.000 32.542 32.500 0.070 0.000 1.064 6 I N 2.575 123.251 120.570 0.177 0.000 2.668 6 I HA 0.028 4.207 4.170 0.016 0.000 0.285 6 I C 0.401 176.645 176.117 0.211 0.000 1.168 6 I CA 0.349 61.792 61.300 0.238 0.000 1.424 6 I CB -0.221 38.045 38.000 0.445 0.000 1.377 6 I HN 0.408 nan 8.210 nan 0.000 0.560 7 K N 5.525 125.983 120.400 0.098 0.000 2.156 7 K HA 0.613 4.942 4.320 0.016 0.000 0.271 7 K C -0.473 176.111 176.600 -0.028 0.000 0.995 7 K CA -0.535 55.773 56.287 0.035 0.000 0.890 7 K CB 2.002 34.489 32.500 -0.022 0.000 1.073 7 K HN 0.518 nan 8.250 nan 0.000 0.454 8 V N -0.139 119.764 119.914 -0.018 0.000 3.078 8 V HA 0.535 4.665 4.120 0.016 0.000 0.311 8 V C -1.552 174.587 176.094 0.076 0.000 1.138 8 V CA -0.963 61.318 62.300 -0.031 0.000 1.007 8 V CB 1.304 33.087 31.823 -0.067 0.000 1.045 8 V HN 0.527 nan 8.190 nan 0.000 0.432 9 Y N 2.190 122.558 120.300 0.115 0.000 2.387 9 Y HA 0.800 5.359 4.550 0.015 0.000 0.330 9 Y C -0.101 175.907 175.900 0.181 0.000 1.133 9 Y CA -1.602 56.608 58.100 0.184 0.000 1.152 9 Y CB 1.724 40.324 38.460 0.234 0.000 1.215 9 Y HN 0.572 nan 8.280 nan 0.000 0.466 10 L N 3.424 124.869 121.223 0.370 0.000 2.307 10 L HA 0.326 4.676 4.340 0.016 0.000 0.282 10 L C -1.047 176.034 176.870 0.352 0.000 1.051 10 L CA -0.888 54.117 54.840 0.275 0.000 0.804 10 L CB 0.621 42.787 42.059 0.179 0.000 1.197 10 L HN 0.541 nan 8.230 nan 0.000 0.431 11 Y N 2.436 122.855 120.300 0.199 0.000 2.361 11 Y HA 0.668 5.227 4.550 0.015 0.000 0.337 11 Y C -0.250 175.759 175.900 0.182 0.000 0.965 11 Y CA -0.706 57.526 58.100 0.220 0.000 1.091 11 Y CB 1.699 40.320 38.460 0.269 0.000 1.182 11 Y HN 0.725 nan 8.280 nan 0.000 0.450 12 T N 4.100 118.244 114.554 -0.683 0.000 2.906 12 T HA 0.932 5.292 4.350 0.016 0.000 0.295 12 T C -0.944 173.347 174.700 -0.683 0.000 1.075 12 T CA -1.100 60.706 62.100 -0.491 0.000 1.005 12 T CB 2.587 71.322 68.868 -0.220 0.000 1.136 12 T HN 0.927 nan 8.240 nan 0.000 0.498 13 R N -0.699 119.602 120.500 -0.331 0.000 2.728 13 R HA 0.754 5.104 4.340 0.016 0.000 0.274 13 R C -1.349 174.895 176.300 -0.094 0.000 1.030 13 R CA -1.191 54.800 56.100 -0.183 0.000 0.876 13 R CB 0.998 31.261 30.300 -0.062 0.000 1.259 13 R HN 0.762 nan 8.270 nan 0.000 0.468 14 V N -0.927 118.952 119.914 -0.060 0.000 2.850 14 V HA 0.533 4.662 4.120 0.016 0.000 0.315 14 V C 0.475 176.560 176.094 -0.016 0.000 1.064 14 V CA -0.462 61.811 62.300 -0.045 0.000 0.979 14 V CB 1.939 33.736 31.823 -0.044 0.000 1.039 14 V HN 0.911 nan 8.190 nan 0.000 0.452 15 S N 1.147 116.840 115.700 -0.011 0.000 2.388 15 S HA -0.016 4.463 4.470 0.016 0.000 0.223 15 S C 1.454 176.051 174.600 -0.005 0.000 1.034 15 S CA 1.282 59.480 58.200 -0.004 0.000 0.963 15 S CB -0.179 63.021 63.200 0.000 0.000 0.827 15 S HN 1.098 nan 8.310 nan 0.000 0.481 16 T N 0.576 115.128 114.554 -0.003 0.000 3.074 16 T HA 0.353 4.712 4.350 0.016 0.000 0.182 16 T C 0.654 175.355 174.700 0.001 0.000 0.747 16 T CA 0.221 62.322 62.100 0.001 0.000 1.884 16 T CB -0.405 68.467 68.868 0.007 0.000 2.388 16 T HN 0.365 nan 8.240 nan 0.000 0.421 17 S N -0.644 115.059 115.700 0.004 0.000 2.632 17 S HA 0.596 5.076 4.470 0.016 0.000 0.289 17 S C 0.853 175.456 174.600 0.006 0.000 1.115 17 S CA -0.871 57.331 58.200 0.005 0.000 0.889 17 S CB 1.387 64.592 63.200 0.008 0.000 1.116 17 S HN 0.501 nan 8.310 nan 0.000 0.486 18 I N 1.004 121.576 120.570 0.003 0.000 2.361 18 I HA -0.214 3.966 4.170 0.016 0.000 0.251 18 I C 2.630 178.765 176.117 0.029 0.000 1.133 18 I CA 1.395 62.699 61.300 0.005 0.000 1.413 18 I CB -0.192 37.807 38.000 -0.001 0.000 1.073 18 I HN 0.837 nan 8.210 nan 0.000 0.424 19 Q N 0.121 119.937 119.800 0.028 0.000 2.112 19 Q HA -0.241 4.108 4.340 0.016 0.000 0.206 19 Q C 1.988 178.025 176.000 0.061 0.000 0.987 19 Q CA 1.736 57.560 55.803 0.035 0.000 0.858 19 Q CB 0.085 28.836 28.738 0.022 0.000 0.905 19 Q HN 0.492 nan 8.270 nan 0.000 0.420 20 I N -0.532 120.075 120.570 0.063 0.000 2.731 20 I HA -0.062 4.117 4.170 0.016 0.000 0.260 20 I C 1.359 177.573 176.117 0.163 0.000 1.138 20 I CA 1.274 62.628 61.300 0.091 0.000 1.461 20 I CB -0.433 37.600 38.000 0.056 0.000 1.128 20 I HN 0.179 nan 8.210 nan 0.000 0.438 21 E N -0.026 120.226 120.200 0.086 0.000 2.514 21 E HA 0.148 4.508 4.350 0.016 0.000 0.215 21 E C 2.089 178.621 176.600 -0.113 0.000 0.946 21 E CA 0.362 56.751 56.400 -0.019 0.000 1.038 21 E CB 0.404 30.070 29.700 -0.056 0.000 1.069 21 E HN 0.369 nan 8.360 nan 0.000 0.503 22 G N 1.621 110.417 108.800 -0.007 0.000 2.469 22 G HA2 -0.341 3.628 3.960 0.016 0.000 0.219 22 G HA3 -0.341 3.628 3.960 0.016 0.000 0.219 22 G C 1.516 176.388 174.900 -0.046 0.000 1.150 22 G CA 1.475 46.559 45.100 -0.027 0.000 0.763 22 G HN 0.461 nan 8.290 nan 0.000 0.561 23 Y N 1.624 121.897 120.300 -0.045 0.000 2.315 23 Y HA -0.073 4.487 4.550 0.017 0.000 0.288 23 Y C 2.473 178.336 175.900 -0.062 0.000 1.154 23 Y CA 1.446 59.518 58.100 -0.045 0.000 1.229 23 Y CB -0.474 37.966 38.460 -0.034 0.000 0.980 23 Y HN 0.242 nan 8.280 nan 0.000 0.540 24 S N -0.672 114.580 115.700 -0.746 0.000 2.557 24 S HA 0.186 4.665 4.470 0.016 0.000 0.223 24 S C 1.398 175.756 174.600 -0.402 0.000 0.969 24 S CA -0.252 57.581 58.200 -0.612 0.000 0.927 24 S CB -0.615 62.080 63.200 -0.840 0.000 0.806 24 S HN 0.545 nan 8.310 nan 0.000 0.489 25 L N 1.689 122.733 121.223 -0.298 0.000 2.056 25 L HA -0.048 4.301 4.340 0.016 0.000 0.207 25 L C 2.853 179.603 176.870 -0.200 0.000 1.078 25 L CA 1.496 56.191 54.840 -0.242 0.000 0.749 25 L CB -0.324 41.636 42.059 -0.165 0.000 0.901 25 L HN 0.451 nan 8.230 nan 0.000 0.433 26 E N 0.351 120.466 120.200 -0.142 0.000 2.107 26 E HA -0.164 4.195 4.350 0.016 0.000 0.191 26 E C 2.130 178.671 176.600 -0.099 0.000 0.982 26 E CA 1.222 57.565 56.400 -0.094 0.000 0.809 26 E CB -0.446 29.224 29.700 -0.049 0.000 0.756 26 E HN 0.411 nan 8.360 nan 0.000 0.459 27 A N 1.711 124.454 122.820 -0.128 0.000 1.933 27 A HA -0.251 4.079 4.320 0.016 0.000 0.218 27 A C 2.272 179.743 177.584 -0.190 0.000 1.175 27 A CA 1.781 53.744 52.037 -0.123 0.000 0.628 27 A CB -0.581 18.346 19.000 -0.123 0.000 0.814 27 A HN 0.266 nan 8.150 nan 0.000 0.444 28 Q N -0.413 119.166 119.800 -0.368 0.000 2.020 28 Q HA -0.186 4.164 4.340 0.016 0.000 0.202 28 Q C 2.175 178.083 176.000 -0.153 0.000 0.982 28 Q CA 1.845 57.335 55.803 -0.521 0.000 0.838 28 Q CB -0.209 28.074 28.738 -0.759 0.000 0.899 28 Q HN 0.634 nan 8.270 nan 0.000 0.423 29 K N 0.132 120.462 120.400 -0.117 0.000 2.032 29 K HA -0.132 4.197 4.320 0.016 0.000 0.209 29 K C 2.339 178.949 176.600 0.016 0.000 1.048 29 K CA 1.579 57.847 56.287 -0.031 0.000 0.927 29 K CB -0.110 32.366 32.500 -0.040 0.000 0.712 29 K HN 0.048 nan 8.250 nan 0.000 0.441 30 S N 0.893 116.595 115.700 0.004 0.000 2.370 30 S HA -0.202 4.277 4.470 0.016 0.000 0.226 30 S C 1.909 176.553 174.600 0.072 0.000 1.033 30 S CA 1.513 59.733 58.200 0.033 0.000 1.011 30 S CB -0.255 62.956 63.200 0.019 0.000 0.852 30 S HN 0.253 nan 8.310 nan 0.000 0.457 31 R N 1.223 121.776 120.500 0.087 0.000 2.083 31 R HA 0.025 4.375 4.340 0.016 0.000 0.237 31 R C 2.264 178.672 176.300 0.180 0.000 1.137 31 R CA 1.640 57.831 56.100 0.151 0.000 0.951 31 R CB -0.429 30.015 30.300 0.239 0.000 0.851 31 R HN 0.408 nan 8.270 nan 0.000 0.434 32 M N -0.146 119.552 119.600 0.164 0.000 2.159 32 M HA -0.131 4.358 4.480 0.016 0.000 0.263 32 M C 2.093 178.517 176.300 0.207 0.000 1.063 32 M CA 1.794 57.191 55.300 0.162 0.000 1.110 32 M CB -0.135 32.541 32.600 0.126 0.000 1.374 32 M HN 0.028 nan 8.290 nan 0.000 0.411 33 K N 0.461 120.951 120.400 0.151 0.000 2.057 33 K HA -0.063 4.266 4.320 0.016 0.000 0.207 33 K C 2.180 178.868 176.600 0.148 0.000 1.049 33 K CA 1.401 57.772 56.287 0.140 0.000 0.931 33 K CB -0.325 32.230 32.500 0.091 0.000 0.714 33 K HN 0.300 nan 8.250 nan 0.000 0.440 34 A N 1.128 124.032 122.820 0.140 0.000 1.883 34 A HA -0.218 4.111 4.320 0.016 0.000 0.217 34 A C 2.034 179.707 177.584 0.148 0.000 1.186 34 A CA 1.457 53.566 52.037 0.120 0.000 0.624 34 A CB -0.837 18.228 19.000 0.108 0.000 0.822 34 A HN 0.388 nan 8.150 nan 0.000 0.444 35 F N 0.903 120.885 119.950 0.052 0.000 2.095 35 F HA -0.121 4.412 4.527 0.010 0.000 0.298 35 F C 2.548 178.392 175.800 0.074 0.000 1.104 35 F CA 1.416 59.446 58.000 0.050 0.000 1.232 35 F CB -0.383 38.657 39.000 0.067 0.000 0.987 35 F HN 0.272 nan 8.300 nan 0.000 0.475 36 A N 0.835 123.869 122.820 0.357 0.000 1.873 36 A HA -0.212 4.118 4.320 0.016 0.000 0.218 36 A C 2.254 179.867 177.584 0.048 0.000 1.193 36 A CA 2.204 54.419 52.037 0.297 0.000 0.629 36 A CB -1.304 17.872 19.000 0.293 0.000 0.826 36 A HN 0.513 nan 8.150 nan 0.000 0.447 37 I N -1.319 119.273 120.570 0.036 0.000 2.076 37 I HA -0.329 3.850 4.170 0.016 0.000 0.237 37 I C 2.980 179.030 176.117 -0.113 0.000 1.059 37 I CA 2.384 63.670 61.300 -0.023 0.000 1.317 37 I CB -0.989 37.015 38.000 0.006 0.000 1.037 37 I HN 0.545 nan 8.210 nan 0.000 0.398 38 Y N 0.298 120.518 120.300 -0.133 0.000 2.228 38 Y HA -0.288 4.271 4.550 0.016 0.000 0.285 38 Y C 1.970 177.675 175.900 -0.325 0.000 1.178 38 Y CA 2.347 60.330 58.100 -0.195 0.000 1.202 38 Y CB -1.540 36.816 38.460 -0.173 0.000 0.974 38 Y HN 0.384 nan 8.280 nan 0.000 0.527 39 N N -0.423 117.971 118.700 -0.510 0.000 2.336 39 N HA 0.043 4.792 4.740 0.016 0.000 0.189 39 N C -0.267 174.803 175.510 -0.733 0.000 1.113 39 N CA 0.761 53.356 53.050 -0.758 0.000 0.858 39 N CB -0.030 37.687 38.487 -1.284 0.000 0.970 39 N HN 0.583 nan 8.380 nan 0.000 0.471 40 D N 0.067 120.217 120.400 -0.417 0.000 2.772 40 D HA -0.200 4.449 4.640 0.016 0.000 0.233 40 D C -0.946 175.250 176.300 -0.174 0.000 1.143 40 D CA 0.721 54.576 54.000 -0.241 0.000 0.700 40 D CB -1.312 39.376 40.800 -0.188 0.000 1.076 40 D HN 0.243 nan 8.370 nan 0.000 0.430 41 Y N 0.545 120.826 120.300 -0.032 0.000 2.300 41 Y HA 0.443 5.000 4.550 0.012 0.000 0.328 41 Y C 1.233 177.154 175.900 0.034 0.000 1.270 41 Y CA -0.625 57.485 58.100 0.016 0.000 1.352 41 Y CB 0.690 39.174 38.460 0.040 0.000 1.286 41 Y HN -0.024 nan 8.280 nan 0.000 0.536 42 E N 2.416 122.760 120.200 0.239 0.000 2.129 42 E HA 0.395 4.754 4.350 0.016 0.000 0.268 42 E C -1.264 175.418 176.600 0.138 0.000 0.900 42 E CA -0.435 56.052 56.400 0.146 0.000 0.755 42 E CB 0.661 30.423 29.700 0.103 0.000 1.117 42 E HN 0.553 nan 8.360 nan 0.000 0.410 43 I N 5.020 125.670 120.570 0.134 0.000 2.371 43 I HA 0.048 4.227 4.170 0.016 0.000 0.290 43 I C 1.028 177.224 176.117 0.130 0.000 1.028 43 I CA -0.236 61.148 61.300 0.142 0.000 1.345 43 I CB 1.175 39.258 38.000 0.138 0.000 1.407 43 I HN 0.469 nan 8.210 nan 0.000 0.501 44 V N 2.217 122.233 119.914 0.170 0.000 3.346 44 V HA 0.657 4.786 4.120 0.016 0.000 0.309 44 V C 0.347 176.617 176.094 0.294 0.000 1.457 44 V CA -0.028 62.381 62.300 0.181 0.000 1.069 44 V CB 0.142 32.042 31.823 0.128 0.000 0.944 44 V HN 0.855 nan 8.190 nan 0.000 0.449 45 G N -0.114 108.881 108.800 0.326 0.000 2.633 45 G HA2 0.572 4.542 3.960 0.016 0.000 0.299 45 G HA3 0.572 4.542 3.960 0.016 0.000 0.299 45 G C -1.748 173.177 174.900 0.043 0.000 1.501 45 G CA -0.553 44.621 45.100 0.123 0.000 0.887 45 G HN 0.236 nan 8.290 nan 0.000 0.561 46 E N 0.467 120.527 120.200 -0.233 0.000 2.246 46 E HA 0.517 4.876 4.350 0.016 0.000 0.266 46 E C -1.605 174.810 176.600 -0.308 0.000 0.880 46 E CA -0.658 55.678 56.400 -0.107 0.000 0.762 46 E CB 2.530 32.200 29.700 -0.051 0.000 1.180 46 E HN 0.498 nan 8.360 nan 0.000 0.416 47 Y N 0.866 121.177 120.300 0.018 0.000 2.462 47 Y HA 0.433 4.992 4.550 0.016 0.000 0.346 47 Y C -0.228 175.666 175.900 -0.011 0.000 0.976 47 Y CA -0.835 57.295 58.100 0.049 0.000 1.044 47 Y CB 2.377 40.922 38.460 0.141 0.000 1.230 47 Y HN 0.459 nan 8.280 nan 0.000 0.455 48 E N 1.930 122.191 120.200 0.103 0.000 2.287 48 E HA 0.226 4.585 4.350 0.016 0.000 0.274 48 E C -1.936 174.662 176.600 -0.004 0.000 0.896 48 E CA -0.642 55.709 56.400 -0.081 0.000 0.788 48 E CB 1.029 30.683 29.700 -0.077 0.000 1.244 48 E HN 0.588 nan 8.360 nan 0.000 0.408 49 D N 4.267 124.643 120.400 -0.041 0.000 2.499 49 D HA 0.215 4.865 4.640 0.016 0.000 0.225 49 D C 0.266 176.555 176.300 -0.018 0.000 1.124 49 D CA 0.017 54.041 54.000 0.040 0.000 0.938 49 D CB 1.438 42.319 40.800 0.135 0.000 1.014 49 D HN 0.495 nan 8.370 nan 0.000 0.517 50 A N 1.040 123.848 122.820 -0.020 0.000 2.275 50 A HA 0.390 4.719 4.320 0.016 0.000 0.212 50 A C 1.488 179.059 177.584 -0.023 0.000 1.201 50 A CA 0.441 52.455 52.037 -0.038 0.000 0.843 50 A CB 0.113 19.089 19.000 -0.039 0.000 0.873 50 A HN 0.577 nan 8.150 nan 0.000 0.492 51 G N 0.117 108.913 108.800 -0.007 0.000 2.248 51 G HA2 -0.232 3.737 3.960 0.016 0.000 0.263 51 G HA3 -0.232 3.737 3.960 0.016 0.000 0.263 51 G C 0.526 175.426 174.900 -0.000 0.000 1.082 51 G CA 0.516 45.614 45.100 -0.002 0.000 0.863 51 G HN 0.516 nan 8.290 nan 0.000 0.495 52 K N -0.088 120.313 120.400 0.001 0.000 2.379 52 K HA 0.171 4.500 4.320 0.016 0.000 0.194 52 K C 1.857 178.460 176.600 0.004 0.000 1.031 52 K CA 0.662 56.950 56.287 0.002 0.000 1.037 52 K CB 0.329 32.829 32.500 0.000 0.000 0.824 52 K HN 0.661 nan 8.250 nan 0.000 0.516 53 S N -0.351 115.353 115.700 0.006 0.000 2.624 53 S HA 0.180 4.659 4.470 0.016 0.000 0.263 53 S C 1.128 175.731 174.600 0.005 0.000 1.287 53 S CA -0.333 57.871 58.200 0.006 0.000 0.990 53 S CB 1.382 64.587 63.200 0.009 0.000 0.950 53 S HN 0.197 nan 8.310 nan 0.000 0.561 54 G N 0.284 109.087 108.800 0.005 0.000 3.262 54 G HA2 0.175 4.144 3.960 0.016 0.000 0.228 54 G HA3 0.175 4.144 3.960 0.016 0.000 0.228 54 G C 0.382 175.284 174.900 0.003 0.000 1.197 54 G CA -0.490 44.612 45.100 0.004 0.000 0.819 54 G HN 0.853 nan 8.290 nan 0.000 0.531 55 K N -1.908 118.494 120.400 0.004 0.000 2.106 55 K HA 0.738 5.067 4.320 0.016 0.000 0.246 55 K C 1.354 177.955 176.600 0.003 0.000 0.987 55 K CA 0.034 56.323 56.287 0.003 0.000 0.904 55 K CB 1.265 33.767 32.500 0.002 0.000 1.071 55 K HN -0.088 nan 8.250 nan 0.000 0.453 56 S N 1.621 117.322 115.700 0.002 0.000 2.345 56 S HA 0.007 4.486 4.470 0.016 0.000 0.220 56 S C 1.031 175.632 174.600 0.001 0.000 1.031 56 S CA 0.806 59.007 58.200 0.002 0.000 0.996 56 S CB -0.435 62.766 63.200 0.001 0.000 0.882 56 S HN 0.480 nan 8.310 nan 0.000 0.445 57 I N 1.463 122.033 120.570 -0.001 0.000 2.441 57 I HA 0.475 4.655 4.170 0.016 0.000 0.295 57 I C -0.116 175.999 176.117 -0.003 0.000 0.994 57 I CA -1.324 59.974 61.300 -0.004 0.000 1.144 57 I CB 1.375 39.370 38.000 -0.008 0.000 1.314 57 I HN 0.214 nan 8.210 nan 0.000 0.445 58 E N 3.020 123.218 120.200 -0.003 0.000 2.366 58 E HA 0.508 4.867 4.350 0.016 0.000 0.266 58 E C 0.417 177.018 176.600 0.002 0.000 1.051 58 E CA -0.099 56.303 56.400 0.003 0.000 0.884 58 E CB 1.303 31.007 29.700 0.006 0.000 1.006 58 E HN 0.766 nan 8.360 nan 0.000 0.417 59 G N 2.499 111.306 108.800 0.013 0.000 2.666 59 G HA2 0.227 4.196 3.960 0.016 0.000 0.207 59 G HA3 0.227 4.196 3.960 0.016 0.000 0.207 59 G C -0.137 174.782 174.900 0.032 0.000 1.481 59 G CA -0.305 44.802 45.100 0.013 0.000 1.071 59 G HN 0.520 nan 8.290 nan 0.000 0.572 60 R N -1.778 118.754 120.500 0.052 0.000 2.518 60 R HA 0.333 4.682 4.340 0.016 0.000 0.419 60 R C 1.748 178.151 176.300 0.172 0.000 0.902 60 R CA -0.128 56.026 56.100 0.090 0.000 1.146 60 R CB -0.056 30.237 30.300 -0.011 0.000 1.652 60 R HN 0.442 nan 8.270 nan 0.000 0.555 61 I N 0.407 121.056 120.570 0.132 0.000 2.179 61 I HA -0.304 3.876 4.170 0.016 0.000 0.242 61 I C 1.794 177.992 176.117 0.135 0.000 1.088 61 I CA 1.216 62.582 61.300 0.110 0.000 1.357 61 I CB 0.057 38.104 38.000 0.079 0.000 1.051 61 I HN 0.194 nan 8.210 nan 0.000 0.409 62 Q N -0.230 119.690 119.800 0.201 0.000 2.187 62 Q HA -0.129 4.221 4.340 0.016 0.000 0.199 62 Q C 2.140 178.267 176.000 0.211 0.000 0.957 62 Q CA 1.330 57.283 55.803 0.250 0.000 0.857 62 Q CB -0.554 28.374 28.738 0.318 0.000 0.929 62 Q HN 0.513 nan 8.270 nan 0.000 0.453 63 F N 2.504 122.523 119.950 0.115 0.000 2.126 63 F HA -0.209 4.325 4.527 0.013 0.000 0.299 63 F C 1.600 177.268 175.800 -0.220 0.000 1.096 63 F CA 1.296 59.182 58.000 -0.190 0.000 1.255 63 F CB -0.018 38.803 39.000 -0.298 0.000 0.997 63 F HN 0.079 nan 8.300 nan 0.000 0.479 64 N N 0.618 119.311 118.700 -0.010 0.000 2.171 64 N HA -0.173 4.577 4.740 0.016 0.000 0.184 64 N C 2.004 177.395 175.510 -0.199 0.000 1.021 64 N CA 1.351 54.334 53.050 -0.110 0.000 0.854 64 N CB -0.659 37.844 38.487 0.026 0.000 0.994 64 N HN 0.365 nan 8.380 nan 0.000 0.426 65 R N 0.907 121.336 120.500 -0.120 0.000 2.103 65 R HA -0.081 4.269 4.340 0.016 0.000 0.242 65 R C 2.260 178.372 176.300 -0.314 0.000 1.142 65 R CA 1.397 57.430 56.100 -0.111 0.000 0.960 65 R CB -0.284 30.045 30.300 0.048 0.000 0.858 65 R HN 0.177 nan 8.270 nan 0.000 0.439 66 M N -0.156 119.045 119.600 -0.666 0.000 2.080 66 M HA -0.211 4.278 4.480 0.016 0.000 0.260 66 M C 1.841 177.753 176.300 -0.647 0.000 1.068 66 M CA 1.699 56.309 55.300 -1.150 0.000 1.109 66 M CB 0.025 31.782 32.600 -1.405 0.000 1.342 66 M HN 0.250 nan 8.290 nan 0.000 0.405 67 M N 0.213 119.434 119.600 -0.632 0.000 2.159 67 M HA -0.170 4.319 4.480 0.016 0.000 0.263 67 M C 1.795 177.889 176.300 -0.343 0.000 1.063 67 M CA 1.525 56.537 55.300 -0.480 0.000 1.110 67 M CB -1.527 30.760 32.600 -0.522 0.000 1.374 67 M HN 0.216 nan 8.290 nan 0.000 0.411 68 E N 0.655 120.689 120.200 -0.278 0.000 2.110 68 E HA -0.154 4.206 4.350 0.016 0.000 0.193 68 E C 1.621 178.124 176.600 -0.163 0.000 0.988 68 E CA 1.091 57.370 56.400 -0.202 0.000 0.804 68 E CB -0.607 29.014 29.700 -0.131 0.000 0.745 68 E HN 0.467 nan 8.360 nan 0.000 0.458 69 D N 0.258 120.576 120.400 -0.135 0.000 2.219 69 D HA -0.059 4.591 4.640 0.016 0.000 0.205 69 D C 2.052 178.366 176.300 0.022 0.000 0.970 69 D CA 0.489 54.479 54.000 -0.016 0.000 0.851 69 D CB -0.081 40.741 40.800 0.036 0.000 0.943 69 D HN 0.220 nan 8.370 nan 0.000 0.488 70 I N 0.752 121.283 120.570 -0.064 0.000 2.277 70 I HA -0.181 3.998 4.170 0.016 0.000 0.243 70 I C 2.269 178.242 176.117 -0.238 0.000 1.094 70 I CA 0.798 62.049 61.300 -0.081 0.000 1.393 70 I CB 0.031 37.961 38.000 -0.116 0.000 1.078 70 I HN -0.102 nan 8.210 nan 0.000 0.417 71 K N 0.614 120.723 120.400 -0.485 0.000 2.063 71 K HA -0.174 4.156 4.320 0.016 0.000 0.208 71 K C 2.197 178.628 176.600 -0.282 0.000 1.048 71 K CA 1.929 57.695 56.287 -0.869 0.000 0.928 71 K CB -0.405 31.607 32.500 -0.814 0.000 0.713 71 K HN 0.378 nan 8.250 nan 0.000 0.442 72 S N -0.268 115.343 115.700 -0.148 0.000 2.481 72 S HA -0.015 4.464 4.470 0.016 0.000 0.231 72 S C 1.631 176.234 174.600 0.006 0.000 0.996 72 S CA 1.060 59.237 58.200 -0.039 0.000 0.942 72 S CB -0.178 63.007 63.200 -0.025 0.000 0.768 72 S HN 0.496 nan 8.310 nan 0.000 0.520 73 G N 1.758 110.562 108.800 0.007 0.000 2.220 73 G HA2 -0.462 3.507 3.960 0.016 0.000 0.269 73 G HA3 -0.462 3.507 3.960 0.016 0.000 0.269 73 G C 0.759 175.675 174.900 0.027 0.000 0.977 73 G CA 1.026 46.140 45.100 0.022 0.000 0.634 73 G HN 0.681 nan 8.290 nan 0.000 0.539 74 K N -0.164 120.262 120.400 0.044 0.000 2.163 74 K HA -0.311 4.019 4.320 0.016 0.000 0.222 74 K C 1.543 178.181 176.600 0.064 0.000 0.990 74 K CA 2.663 58.989 56.287 0.065 0.000 0.959 74 K CB -0.251 32.314 32.500 0.108 0.000 0.882 74 K HN 0.469 nan 8.250 nan 0.000 0.472 75 D N -2.158 118.284 120.400 0.071 0.000 2.433 75 D HA 0.119 4.769 4.640 0.016 0.000 0.211 75 D C 0.398 176.679 176.300 -0.032 0.000 1.114 75 D CA 0.804 54.831 54.000 0.046 0.000 0.837 75 D CB 0.846 41.715 40.800 0.115 0.000 0.984 75 D HN 0.555 nan 8.370 nan 0.000 0.505 76 G N 2.409 111.178 108.800 -0.050 0.000 2.295 76 G HA2 -0.256 3.713 3.960 0.016 0.000 0.287 76 G HA3 -0.256 3.713 3.960 0.016 0.000 0.287 76 G C 0.566 175.388 174.900 -0.129 0.000 1.055 76 G CA 0.508 45.566 45.100 -0.070 0.000 0.922 76 G HN 0.337 nan 8.290 nan 0.000 0.503 77 V N -2.279 117.492 119.914 -0.238 0.000 2.614 77 V HA 0.715 4.845 4.120 0.016 0.000 0.291 77 V C 1.170 177.116 176.094 -0.247 0.000 1.049 77 V CA 0.696 62.805 62.300 -0.319 0.000 1.038 77 V CB 1.503 32.920 31.823 -0.677 0.000 0.980 77 V HN 0.268 nan 8.190 nan 0.000 0.481 78 S N 2.967 118.529 115.700 -0.231 0.000 2.470 78 S HA 0.395 4.874 4.470 0.016 0.000 0.222 78 S C 0.001 174.181 174.600 -0.700 0.000 1.024 78 S CA 0.583 58.539 58.200 -0.407 0.000 0.931 78 S CB -0.218 62.773 63.200 -0.347 0.000 0.791 78 S HN 0.720 nan 8.310 nan 0.000 0.513 79 F N 0.104 119.948 119.950 -0.176 0.000 2.599 79 F HA 0.530 5.060 4.527 0.006 0.000 0.311 79 F C -0.573 175.154 175.800 -0.121 0.000 1.076 79 F CA -1.107 56.797 58.000 -0.161 0.000 0.937 79 F CB 1.408 40.267 39.000 -0.234 0.000 1.282 79 F HN -0.349 nan 8.300 nan 0.000 0.460 80 V N 3.751 123.747 119.914 0.136 0.000 2.394 80 V HA 0.371 4.501 4.120 0.016 0.000 0.282 80 V C -0.578 175.558 176.094 0.071 0.000 1.031 80 V CA -0.632 61.748 62.300 0.133 0.000 0.881 80 V CB 1.279 33.168 31.823 0.109 0.000 0.982 80 V HN 0.394 nan 8.190 nan 0.000 0.451 81 L N 6.598 127.871 121.223 0.083 0.000 2.275 81 L HA 0.581 4.930 4.340 0.016 0.000 0.288 81 L C 0.105 177.010 176.870 0.059 0.000 1.046 81 L CA 0.212 55.054 54.840 0.004 0.000 0.805 81 L CB 1.524 43.590 42.059 0.013 0.000 1.193 81 L HN 0.623 nan 8.230 nan 0.000 0.426 82 V N -0.085 119.816 119.914 -0.021 0.000 3.019 82 V HA 0.491 4.621 4.120 0.016 0.000 0.317 82 V C 0.801 176.914 176.094 0.031 0.000 1.094 82 V CA -0.564 61.779 62.300 0.072 0.000 1.000 82 V CB 1.570 33.422 31.823 0.049 0.000 1.060 82 V HN 0.615 nan 8.190 nan 0.000 0.443 83 F N 1.830 121.760 119.950 -0.033 0.000 2.113 83 F HA 0.234 4.774 4.527 0.022 0.000 0.297 83 F C 1.082 176.841 175.800 -0.069 0.000 1.103 83 F CA 1.836 59.795 58.000 -0.069 0.000 1.248 83 F CB 0.141 39.112 39.000 -0.047 0.000 0.999 83 F HN 0.809 nan 8.300 nan 0.000 0.475 84 K N -1.976 118.427 120.400 0.004 0.000 2.578 84 K HA 0.258 4.587 4.320 0.016 0.000 0.287 84 K C 0.209 176.851 176.600 0.070 0.000 1.010 84 K CA -0.551 55.696 56.287 -0.065 0.000 0.889 84 K CB 0.874 33.316 32.500 -0.096 0.000 1.514 84 K HN 0.076 nan 8.250 nan 0.000 0.424 85 L N 1.050 122.309 121.223 0.060 0.000 2.042 85 L HA -0.205 4.144 4.340 0.016 0.000 0.210 85 L C 2.238 179.233 176.870 0.207 0.000 1.076 85 L CA 2.289 57.232 54.840 0.172 0.000 0.749 85 L CB -0.492 41.643 42.059 0.127 0.000 0.893 85 L HN 0.922 nan 8.230 nan 0.000 0.432 86 S N -0.949 114.827 115.700 0.127 0.000 2.595 86 S HA -0.058 4.421 4.470 0.016 0.000 0.235 86 S C 1.245 175.922 174.600 0.128 0.000 0.974 86 S CA 0.443 58.705 58.200 0.103 0.000 0.942 86 S CB -0.178 63.065 63.200 0.072 0.000 0.766 86 S HN 0.289 nan 8.310 nan 0.000 0.536 87 R N -0.191 120.428 120.500 0.199 0.000 2.903 87 R HA 0.461 4.810 4.340 0.016 0.000 0.363 87 R C -0.645 175.894 176.300 0.400 0.000 1.161 87 R CA -0.223 56.011 56.100 0.224 0.000 1.109 87 R CB -0.309 30.117 30.300 0.210 0.000 1.399 87 R HN 0.530 nan 8.270 nan 0.000 0.587 88 F N -1.613 118.415 119.950 0.130 0.000 1.798 88 F HA 0.395 4.932 4.527 0.016 0.000 0.311 88 F C -1.129 174.610 175.800 -0.101 0.000 1.089 88 F CA 0.127 58.187 58.000 0.101 0.000 1.238 88 F CB 0.193 39.263 39.000 0.116 0.000 1.668 88 F HN -0.034 nan 8.300 nan 0.000 0.415 89 A N 0.521 123.211 122.820 -0.218 0.000 2.430 89 A HA 0.820 5.149 4.320 0.016 0.000 0.300 89 A C 0.613 178.098 177.584 -0.165 0.000 1.124 89 A CA 0.083 51.905 52.037 -0.359 0.000 0.766 89 A CB 1.083 19.922 19.000 -0.269 0.000 1.328 89 A HN 0.531 nan 8.150 nan 0.000 0.424 90 R N 0.064 120.461 120.500 -0.173 0.000 2.282 90 R HA 0.381 4.731 4.340 0.016 0.000 0.195 90 R C 0.255 176.517 176.300 -0.064 0.000 0.909 90 R CA 1.569 57.605 56.100 -0.106 0.000 1.039 90 R CB -0.922 29.304 30.300 -0.123 0.000 1.015 90 R HN 1.249 nan 8.270 nan 0.000 0.513 91 N N -4.710 113.953 118.700 -0.062 0.000 3.261 91 N HA 0.442 5.191 4.740 0.016 0.000 0.248 91 N C 0.639 176.135 175.510 -0.023 0.000 1.498 91 N CA -0.052 52.979 53.050 -0.033 0.000 0.884 91 N CB 0.709 39.176 38.487 -0.032 0.000 1.428 91 N HN -0.019 nan 8.380 nan 0.000 0.517 92 A N -0.324 122.493 122.820 -0.006 0.000 1.930 92 A HA 0.225 4.555 4.320 0.016 0.000 0.217 92 A C 2.073 179.659 177.584 0.004 0.000 1.175 92 A CA 2.067 54.108 52.037 0.008 0.000 0.627 92 A CB -1.452 17.555 19.000 0.011 0.000 0.815 92 A HN 0.879 nan 8.150 nan 0.000 0.443 93 A N -0.079 122.736 122.820 -0.008 0.000 1.930 93 A HA -0.175 4.154 4.320 0.016 0.000 0.217 93 A C 1.757 179.329 177.584 -0.019 0.000 1.175 93 A CA 1.974 54.005 52.037 -0.009 0.000 0.627 93 A CB -0.705 18.287 19.000 -0.012 0.000 0.815 93 A HN 0.505 nan 8.150 nan 0.000 0.443 94 D N -0.603 119.769 120.400 -0.047 0.000 2.104 94 D HA -0.127 4.522 4.640 0.016 0.000 0.194 94 D C 1.908 178.157 176.300 -0.084 0.000 0.994 94 D CA 1.637 55.582 54.000 -0.092 0.000 0.830 94 D CB -0.038 40.670 40.800 -0.152 0.000 0.959 94 D HN 0.184 nan 8.370 nan 0.000 0.452 95 V N 0.468 120.363 119.914 -0.032 0.000 2.343 95 V HA -0.196 3.933 4.120 0.016 0.000 0.247 95 V C 2.233 178.392 176.094 0.109 0.000 1.051 95 V CA 1.193 63.538 62.300 0.075 0.000 1.036 95 V CB -0.456 31.446 31.823 0.132 0.000 0.654 95 V HN 0.246 nan 8.190 nan 0.000 0.451 96 L N 1.189 122.448 121.223 0.061 0.000 2.005 96 L HA -0.118 4.231 4.340 0.016 0.000 0.207 96 L C 2.684 179.590 176.870 0.059 0.000 1.072 96 L CA 2.570 57.446 54.840 0.060 0.000 0.744 96 L CB -0.823 41.258 42.059 0.037 0.000 0.895 96 L HN 0.465 nan 8.230 nan 0.000 0.433 97 S N -2.166 113.557 115.700 0.038 0.000 2.368 97 S HA -0.176 4.304 4.470 0.016 0.000 0.224 97 S C 1.862 176.502 174.600 0.066 0.000 1.029 97 S CA 1.473 59.697 58.200 0.040 0.000 0.988 97 S CB -1.385 61.827 63.200 0.020 0.000 0.838 97 S HN 0.544 nan 8.310 nan 0.000 0.462 98 T N 3.017 117.615 114.554 0.074 0.000 2.684 98 T HA -0.010 4.350 4.350 0.016 0.000 0.267 98 T C 1.686 176.501 174.700 0.191 0.000 1.036 98 T CA 1.435 63.619 62.100 0.139 0.000 1.148 98 T CB -0.657 68.286 68.868 0.126 0.000 0.863 98 T HN 0.260 nan 8.240 nan 0.000 0.436 99 L N 1.128 122.476 121.223 0.209 0.000 2.079 99 L HA -0.084 4.265 4.340 0.016 0.000 0.210 99 L C 2.382 179.317 176.870 0.109 0.000 1.081 99 L CA 1.706 56.651 54.840 0.175 0.000 0.752 99 L CB -0.764 41.386 42.059 0.153 0.000 0.896 99 L HN 0.283 nan 8.230 nan 0.000 0.433 100 Q N -0.891 118.962 119.800 0.088 0.000 2.083 100 Q HA -0.136 4.213 4.340 0.016 0.000 0.198 100 Q C 2.269 178.310 176.000 0.068 0.000 0.969 100 Q CA 1.844 57.682 55.803 0.060 0.000 0.838 100 Q CB -0.122 28.643 28.738 0.044 0.000 0.900 100 Q HN 0.551 nan 8.270 nan 0.000 0.436 101 I N 0.293 120.922 120.570 0.098 0.000 2.179 101 I HA -0.332 3.848 4.170 0.016 0.000 0.242 101 I C 2.396 178.645 176.117 0.220 0.000 1.088 101 I CA 1.210 62.605 61.300 0.159 0.000 1.357 101 I CB -0.252 37.832 38.000 0.140 0.000 1.051 101 I HN 0.274 nan 8.210 nan 0.000 0.409 102 M N -0.111 119.576 119.600 0.145 0.000 2.073 102 M HA -0.323 4.166 4.480 0.016 0.000 0.258 102 M C 2.442 178.799 176.300 0.095 0.000 1.070 102 M CA 2.086 57.455 55.300 0.115 0.000 1.103 102 M CB -0.498 32.155 32.600 0.089 0.000 1.321 102 M HN 0.253 nan 8.290 nan 0.000 0.405 103 Q N -0.347 119.486 119.800 0.055 0.000 2.167 103 Q HA -0.200 4.149 4.340 0.016 0.000 0.202 103 Q C 1.570 177.559 176.000 -0.019 0.000 0.970 103 Q CA 1.476 57.283 55.803 0.006 0.000 0.855 103 Q CB -0.243 28.496 28.738 0.001 0.000 0.911 103 Q HN 0.504 nan 8.270 nan 0.000 0.438 104 D N -0.078 120.308 120.400 -0.024 0.000 2.149 104 D HA -0.192 4.458 4.640 0.016 0.000 0.194 104 D C 0.379 176.514 176.300 -0.275 0.000 1.001 104 D CA 1.175 55.078 54.000 -0.162 0.000 0.849 104 D CB 0.050 40.725 40.800 -0.209 0.000 0.939 104 D HN 0.279 nan 8.370 nan 0.000 0.449 105 Y N -1.022 119.254 120.300 -0.040 0.000 2.596 105 Y HA 0.331 4.889 4.550 0.014 0.000 0.316 105 Y C 1.601 177.460 175.900 -0.068 0.000 1.156 105 Y CA 0.148 58.219 58.100 -0.048 0.000 1.300 105 Y CB 0.620 39.053 38.460 -0.045 0.000 1.130 105 Y HN 0.073 nan 8.280 nan 0.000 0.518 106 G N -0.174 108.627 108.800 0.002 0.000 2.162 106 G HA2 -0.268 3.702 3.960 0.016 0.000 0.260 106 G HA3 -0.268 3.702 3.960 0.016 0.000 0.260 106 G C -0.242 174.590 174.900 -0.113 0.000 0.976 106 G CA 0.291 45.357 45.100 -0.056 0.000 0.655 106 G HN 0.173 nan 8.290 nan 0.000 0.533 107 V N 1.435 121.299 119.914 -0.083 0.000 2.417 107 V HA 0.518 4.647 4.120 0.016 0.000 0.291 107 V C 0.159 176.174 176.094 -0.132 0.000 1.024 107 V CA -1.181 61.031 62.300 -0.146 0.000 0.861 107 V CB 1.670 33.444 31.823 -0.081 0.000 0.985 107 V HN 0.318 nan 8.190 nan 0.000 0.436 108 N N 2.420 120.973 118.700 -0.246 0.000 2.485 108 N HA 0.620 5.369 4.740 0.016 0.000 0.280 108 N C -1.149 174.436 175.510 0.125 0.000 1.205 108 N CA -0.556 52.449 53.050 -0.075 0.000 0.959 108 N CB 2.512 40.938 38.487 -0.101 0.000 1.206 108 N HN 0.474 nan 8.380 nan 0.000 0.545 109 L N 1.449 122.757 121.223 0.141 0.000 2.341 109 L HA 0.578 4.927 4.340 0.016 0.000 0.278 109 L C -1.046 175.845 176.870 0.035 0.000 1.005 109 L CA -0.334 54.522 54.840 0.028 0.000 0.818 109 L CB 0.900 42.878 42.059 -0.136 0.000 1.259 109 L HN 0.418 nan 8.230 nan 0.000 0.418 110 I N 4.448 124.990 120.570 -0.046 0.000 2.406 110 I HA 0.326 4.505 4.170 0.016 0.000 0.290 110 I C -0.907 175.076 176.117 -0.222 0.000 0.999 110 I CA -0.538 60.678 61.300 -0.140 0.000 1.124 110 I CB 1.587 39.468 38.000 -0.199 0.000 1.289 110 I HN 0.535 nan 8.210 nan 0.000 0.441 111 C N 6.322 125.482 119.300 -0.232 0.000 2.239 111 C HA 0.208 4.678 4.460 0.016 0.000 0.323 111 C C 1.839 176.612 174.990 -0.360 0.000 1.205 111 C CA -0.595 58.267 59.018 -0.260 0.000 1.584 111 C CB 0.417 28.041 27.740 -0.193 0.000 2.201 111 C HN 0.703 nan 8.230 nan 0.000 0.475 112 V N 2.724 122.346 119.914 -0.486 0.000 2.295 112 V HA -0.197 3.932 4.120 0.016 0.000 0.246 112 V C 2.474 178.268 176.094 -0.501 0.000 1.049 112 V CA 2.098 64.005 62.300 -0.655 0.000 1.024 112 V CB -0.414 31.037 31.823 -0.621 0.000 0.648 112 V HN 0.933 nan 8.190 nan 0.000 0.447 113 E N -0.302 119.510 120.200 -0.647 0.000 2.072 113 E HA -0.206 4.153 4.350 0.016 0.000 0.190 113 E C 1.760 178.164 176.600 -0.327 0.000 0.982 113 E CA 1.179 57.220 56.400 -0.599 0.000 0.803 113 E CB -0.027 29.068 29.700 -1.009 0.000 0.755 113 E HN 0.604 nan 8.360 nan 0.000 0.453 114 D N -0.539 119.692 120.400 -0.282 0.000 2.312 114 D HA -0.048 4.602 4.640 0.016 0.000 0.211 114 D C 1.190 177.420 176.300 -0.118 0.000 0.964 114 D CA 1.098 55.001 54.000 -0.161 0.000 0.877 114 D CB 0.014 40.739 40.800 -0.126 0.000 0.924 114 D HN 0.400 nan 8.370 nan 0.000 0.515 115 G N 1.097 109.814 108.800 -0.137 0.000 2.179 115 G HA2 -0.310 3.659 3.960 0.016 0.000 0.257 115 G HA3 -0.310 3.659 3.960 0.016 0.000 0.257 115 G C 0.270 175.142 174.900 -0.047 0.000 1.010 115 G CA 0.003 45.060 45.100 -0.072 0.000 0.736 115 G HN 0.367 nan 8.290 nan 0.000 0.513 116 I N 0.590 121.116 120.570 -0.073 0.000 2.385 116 I HA 0.433 4.612 4.170 0.016 0.000 0.294 116 I C -0.451 175.645 176.117 -0.036 0.000 0.988 116 I CA -0.554 60.720 61.300 -0.043 0.000 1.265 116 I CB 1.609 39.580 38.000 -0.048 0.000 1.388 116 I HN 0.083 nan 8.210 nan 0.000 0.480 117 D N 3.876 124.280 120.400 0.007 0.000 2.476 117 D HA 0.115 4.764 4.640 0.016 0.000 0.251 117 D C 0.702 177.052 176.300 0.084 0.000 1.291 117 D CA -0.463 53.562 54.000 0.042 0.000 0.939 117 D CB 1.620 42.447 40.800 0.045 0.000 1.221 117 D HN 0.498 nan 8.370 nan 0.000 0.567 118 S N 1.821 117.582 115.700 0.102 0.000 2.474 118 S HA -0.166 4.313 4.470 0.016 0.000 0.235 118 S C 1.747 176.414 174.600 0.112 0.000 0.997 118 S CA 1.261 59.515 58.200 0.090 0.000 0.949 118 S CB -0.273 62.969 63.200 0.070 0.000 0.766 118 S HN 0.389 nan 8.310 nan 0.000 0.517 119 S N 1.610 117.427 115.700 0.194 0.000 2.428 119 S HA 0.110 4.590 4.470 0.016 0.000 0.230 119 S C 1.493 176.169 174.600 0.126 0.000 1.014 119 S CA 0.177 58.480 58.200 0.172 0.000 0.957 119 S CB -0.345 63.043 63.200 0.313 0.000 0.784 119 S HN 0.335 nan 8.310 nan 0.000 0.499 120 K N 1.820 122.290 120.400 0.118 0.000 2.522 120 K HA 0.257 4.587 4.320 0.016 0.000 0.194 120 K C 0.070 176.703 176.600 0.054 0.000 1.026 120 K CA 0.054 56.388 56.287 0.079 0.000 1.119 120 K CB -0.577 31.964 32.500 0.068 0.000 0.856 120 K HN 0.482 nan 8.250 nan 0.000 0.513 125 L N 0.079 121.312 121.223 0.017 0.000 2.093 125 L HA 0.175 4.524 4.340 0.016 0.000 0.208 125 L C 2.365 179.246 176.870 0.018 0.000 1.085 125 L CA 2.803 57.653 54.840 0.016 0.000 0.755 125 L CB -0.202 41.866 42.059 0.015 0.000 0.904 125 L HN 0.740 nan 8.230 nan 0.000 0.435 126 M N -1.166 118.447 119.600 0.022 0.000 2.080 126 M HA -0.260 4.230 4.480 0.016 0.000 0.260 126 M C 2.026 178.343 176.300 0.028 0.000 1.068 126 M CA 1.956 57.272 55.300 0.026 0.000 1.109 126 M CB -0.157 32.462 32.600 0.031 0.000 1.342 126 M HN 0.253 nan 8.290 nan 0.000 0.405 127 I N -0.198 120.389 120.570 0.028 0.000 2.226 127 I HA -0.234 3.946 4.170 0.016 0.000 0.245 127 I C 2.340 178.470 176.117 0.022 0.000 1.100 127 I CA 1.351 62.668 61.300 0.027 0.000 1.374 127 I CB -1.309 36.706 38.000 0.024 0.000 1.057 127 I HN 0.355 nan 8.210 nan 0.000 0.413 128 S N 0.637 116.347 115.700 0.018 0.000 2.368 128 S HA -0.107 4.372 4.470 0.016 0.000 0.225 128 S C 2.206 176.814 174.600 0.014 0.000 1.030 128 S CA 1.052 59.261 58.200 0.014 0.000 0.999 128 S CB -0.289 62.918 63.200 0.012 0.000 0.844 128 S HN 0.233 nan 8.310 nan 0.000 0.459 129 V N 2.050 121.973 119.914 0.016 0.000 2.307 129 V HA -0.130 3.999 4.120 0.016 0.000 0.245 129 V C 2.223 178.328 176.094 0.017 0.000 1.045 129 V CA 1.466 63.775 62.300 0.015 0.000 1.024 129 V CB -0.695 31.138 31.823 0.016 0.000 0.651 129 V HN 0.390 nan 8.190 nan 0.000 0.449 130 L N -0.101 121.135 121.223 0.022 0.000 2.017 130 L HA -0.197 4.152 4.340 0.016 0.000 0.208 130 L C 2.776 179.658 176.870 0.020 0.000 1.073 130 L CA 1.959 56.815 54.840 0.026 0.000 0.745 130 L CB -0.607 41.475 42.059 0.037 0.000 0.894 130 L HN 0.410 nan 8.230 nan 0.000 0.432 131 S N -0.451 115.261 115.700 0.019 0.000 2.370 131 S HA -0.235 4.245 4.470 0.016 0.000 0.226 131 S C 2.084 176.691 174.600 0.011 0.000 1.033 131 S CA 1.399 59.608 58.200 0.014 0.000 1.011 131 S CB -0.132 63.077 63.200 0.013 0.000 0.852 131 S HN 0.464 nan 8.310 nan 0.000 0.457 132 A N 0.377 123.204 122.820 0.011 0.000 1.933 132 A HA 0.022 4.351 4.320 0.016 0.000 0.218 132 A C 2.275 179.864 177.584 0.008 0.000 1.175 132 A CA 1.697 53.739 52.037 0.009 0.000 0.628 132 A CB -0.714 18.291 19.000 0.008 0.000 0.814 132 A HN 0.478 nan 8.150 nan 0.000 0.444 133 V N -0.538 119.382 119.914 0.010 0.000 2.649 133 V HA -0.090 4.039 4.120 0.016 0.000 0.248 133 V C 2.944 179.042 176.094 0.007 0.000 1.054 133 V CA 1.390 63.695 62.300 0.009 0.000 1.073 133 V CB -0.900 30.929 31.823 0.011 0.000 0.699 133 V HN 0.581 nan 8.190 nan 0.000 0.463 134 A N 0.470 123.294 122.820 0.008 0.000 1.933 134 A HA -0.211 4.119 4.320 0.016 0.000 0.218 134 A C 2.324 179.910 177.584 0.003 0.000 1.175 134 A CA 2.200 54.240 52.037 0.004 0.000 0.628 134 A CB -0.707 18.296 19.000 0.006 0.000 0.814 134 A HN 0.597 nan 8.150 nan 0.000 0.444 135 E N 0.242 120.444 120.200 0.004 0.000 2.118 135 E HA -0.165 4.194 4.350 0.016 0.000 0.195 135 E C 1.802 178.403 176.600 0.002 0.000 0.992 135 E CA 1.456 57.858 56.400 0.003 0.000 0.804 135 E CB -0.922 28.780 29.700 0.003 0.000 0.741 135 E HN 0.723 nan 8.360 nan 0.000 0.458 136 I N 0.687 121.259 120.570 0.003 0.000 2.163 136 I HA -0.303 3.876 4.170 0.016 0.000 0.243 136 I C 2.718 178.835 176.117 0.001 0.000 1.085 136 I CA 2.069 63.370 61.300 0.002 0.000 1.347 136 I CB -0.336 37.666 38.000 0.003 0.000 1.044 136 I HN 0.385 nan 8.210 nan 0.000 0.408 137 E N 0.499 120.698 120.200 -0.000 0.000 2.072 137 E HA -0.195 4.164 4.350 0.016 0.000 0.191 137 E C 2.366 178.964 176.600 -0.003 0.000 0.985 137 E CA 0.889 57.288 56.400 -0.002 0.000 0.801 137 E CB -0.142 29.556 29.700 -0.004 0.000 0.750 137 E HN 0.418 nan 8.360 nan 0.000 0.452 138 R N 0.827 121.325 120.500 -0.003 0.000 2.083 138 R HA -0.173 4.177 4.340 0.016 0.000 0.237 138 R C 2.373 178.671 176.300 -0.002 0.000 1.137 138 R CA 1.447 57.545 56.100 -0.003 0.000 0.951 138 R CB -0.202 30.096 30.300 -0.002 0.000 0.851 138 R HN 0.225 nan 8.270 nan 0.000 0.434 139 E N 0.494 120.693 120.200 -0.001 0.000 2.106 139 E HA -0.162 4.198 4.350 0.016 0.000 0.192 139 E C 1.606 178.205 176.600 -0.001 0.000 0.984 139 E CA 0.917 57.316 56.400 -0.001 0.000 0.806 139 E CB 0.108 29.808 29.700 -0.000 0.000 0.750 139 E HN 0.234 nan 8.360 nan 0.000 0.458 140 N N 0.818 119.517 118.700 -0.001 0.000 2.137 140 N HA -0.183 4.566 4.740 0.016 0.000 0.190 140 N C 1.739 177.247 175.510 -0.002 0.000 1.017 140 N CA 0.976 54.025 53.050 -0.002 0.000 0.859 140 N CB -0.188 38.298 38.487 -0.002 0.000 1.002 140 N HN 0.262 nan 8.380 nan 0.000 0.428 141 I N 1.336 121.904 120.570 -0.003 0.000 2.202 141 I HA -0.171 4.008 4.170 0.016 0.000 0.242 141 I C 2.171 178.286 176.117 -0.003 0.000 1.091 141 I CA 0.937 62.235 61.300 -0.004 0.000 1.368 141 I CB -0.693 37.304 38.000 -0.005 0.000 1.058 141 I HN 0.164 nan 8.210 nan 0.000 0.410 142 R N 0.536 121.034 120.500 -0.003 0.000 2.103 142 R HA -0.176 4.173 4.340 0.016 0.000 0.242 142 R C 2.293 178.592 176.300 -0.002 0.000 1.142 142 R CA 1.428 57.527 56.100 -0.002 0.000 0.960 142 R CB -0.405 29.894 30.300 -0.002 0.000 0.858 142 R HN 0.338 nan 8.270 nan 0.000 0.439 143 I N 0.939 121.508 120.570 -0.001 0.000 2.226 143 I HA -0.296 3.883 4.170 0.016 0.000 0.245 143 I C 2.412 178.529 176.117 -0.001 0.000 1.100 143 I CA 1.455 62.754 61.300 -0.001 0.000 1.374 143 I CB -0.270 37.729 38.000 -0.001 0.000 1.057 143 I HN 0.246 nan 8.210 nan 0.000 0.413 144 Q N 0.025 119.824 119.800 -0.002 0.000 2.084 144 Q HA -0.172 4.178 4.340 0.016 0.000 0.202 144 Q C 2.207 178.206 176.000 -0.002 0.000 0.978 144 Q CA 2.151 57.953 55.803 -0.002 0.000 0.844 144 Q CB -0.287 28.450 28.738 -0.003 0.000 0.898 144 Q HN 0.485 nan 8.270 nan 0.000 0.426 145 T N 1.123 115.676 114.554 -0.002 0.000 2.746 145 T HA -0.181 4.178 4.350 0.016 0.000 0.267 145 T C 1.721 176.420 174.700 -0.002 0.000 1.039 145 T CA 1.267 63.365 62.100 -0.002 0.000 1.142 145 T CB -0.190 68.676 68.868 -0.002 0.000 0.866 145 T HN 0.275 nan 8.240 nan 0.000 0.444 146 M N 0.833 120.432 119.600 -0.001 0.000 2.086 146 M HA -0.130 4.360 4.480 0.016 0.000 0.261 146 M C 2.315 178.615 176.300 -0.001 0.000 1.067 146 M CA 1.622 56.921 55.300 -0.001 0.000 1.116 146 M CB -0.093 32.507 32.600 -0.001 0.000 1.348 146 M HN 0.055 nan 8.290 nan 0.000 0.407 147 E N -0.056 120.143 120.200 -0.001 0.000 2.077 147 E HA -0.150 4.210 4.350 0.016 0.000 0.193 147 E C 1.952 178.551 176.600 -0.001 0.000 0.989 147 E CA 1.557 57.956 56.400 -0.001 0.000 0.800 147 E CB -0.627 29.073 29.700 -0.001 0.000 0.746 147 E HN 0.718 nan 8.360 nan 0.000 0.452 148 G N 0.689 109.488 108.800 -0.001 0.000 2.442 148 G HA2 -0.274 3.695 3.960 0.016 0.000 0.219 148 G HA3 -0.274 3.695 3.960 0.016 0.000 0.219 148 G C 1.887 176.786 174.900 -0.001 0.000 1.141 148 G CA 1.055 46.154 45.100 -0.001 0.000 0.763 148 G HN 0.298 nan 8.290 nan 0.000 0.554 149 C N 0.216 119.515 119.300 -0.001 0.000 2.440 149 C HA 0.095 4.564 4.460 0.016 0.000 0.278 149 C C 2.804 177.794 174.990 -0.001 0.000 1.295 149 C CA 0.272 59.289 59.018 -0.001 0.000 1.738 149 C CB -0.971 26.768 27.740 -0.001 0.000 1.987 149 C HN 0.481 nan 8.230 nan 0.000 0.492 150 I N 1.131 121.701 120.570 -0.001 0.000 2.151 150 I HA -0.300 3.879 4.170 0.016 0.000 0.243 150 I C 3.138 179.255 176.117 -0.001 0.000 1.080 150 I CA 2.346 63.645 61.300 -0.001 0.000 1.339 150 I CB -0.818 37.182 38.000 -0.001 0.000 1.039 150 I HN 0.518 nan 8.210 nan 0.000 0.409 151 Q N 1.011 120.811 119.800 -0.001 0.000 2.046 151 Q HA -0.227 4.123 4.340 0.016 0.000 0.200 151 Q C 2.543 178.542 176.000 -0.001 0.000 0.975 151 Q CA 2.336 58.139 55.803 -0.001 0.000 0.836 151 Q CB -1.248 27.489 28.738 -0.001 0.000 0.896 151 Q HN 0.599 nan 8.270 nan 0.000 0.428 152 K N 0.544 120.944 120.400 -0.001 0.000 2.209 152 K HA 0.328 4.657 4.320 0.016 0.000 0.204 152 K C 2.479 179.078 176.600 -0.001 0.000 1.048 152 K CA 1.684 57.971 56.287 -0.001 0.000 0.940 152 K CB -1.137 31.362 32.500 -0.001 0.000 0.729 152 K HN 1.026 nan 8.250 nan 0.000 0.451 153 A N 1.062 123.881 122.820 -0.001 0.000 2.067 153 A HA -0.100 4.229 4.320 0.016 0.000 0.219 153 A C 2.363 179.947 177.584 -0.001 0.000 1.158 153 A CA 1.471 53.507 52.037 -0.001 0.000 0.661 153 A CB -0.231 18.768 19.000 -0.001 0.000 0.801 153 A HN 0.622 nan 8.150 nan 0.000 0.452 154 R N -0.611 119.888 120.500 -0.001 0.000 2.173 154 R HA 0.249 4.598 4.340 0.016 0.000 0.208 154 R C 1.176 177.475 176.300 -0.000 0.000 1.035 154 R CA 0.832 56.932 56.100 -0.000 0.000 1.004 154 R CB -0.043 30.257 30.300 -0.000 0.000 0.917 154 R HN 0.580 nan 8.270 nan 0.000 0.462 155 E N 0.000 120.200 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.359 4.350 0.016 0.000 0.291 155 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 155 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440