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 2wvj_1_A DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYSKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.289 176.300 -0.018 0.000 0.893 18 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 18 R CB 0.000 30.306 30.300 0.010 0.000 0.687 19 G N 1.668 110.447 108.800 -0.034 0.000 2.504 19 G HA2 0.528 4.488 3.960 0.000 0.000 0.288 19 G HA3 0.528 4.488 3.960 0.000 0.000 0.288 19 G C -0.531 174.337 174.900 -0.053 0.000 1.182 19 G CA -0.141 44.924 45.100 -0.058 0.000 0.894 19 G HN 0.551 nan 8.290 nan 0.000 0.521 20 Q N -1.223 118.535 119.800 -0.068 0.000 2.575 20 Q HA 0.572 4.912 4.340 0.000 0.000 0.290 20 Q C -1.792 174.174 176.000 -0.057 0.000 0.963 20 Q CA -0.943 54.829 55.803 -0.051 0.000 0.783 20 Q CB 1.550 30.268 28.738 -0.034 0.000 1.467 20 Q HN 0.436 nan 8.270 nan 0.000 0.402 21 I N 1.484 122.032 120.570 -0.038 0.000 2.406 21 I HA 0.341 4.511 4.170 0.000 0.000 0.290 21 I C -0.805 175.301 176.117 -0.018 0.000 0.999 21 I CA -0.721 60.561 61.300 -0.030 0.000 1.124 21 I CB 2.032 40.020 38.000 -0.021 0.000 1.289 21 I HN 0.531 nan 8.210 nan 0.000 0.441 22 Q N 5.441 125.233 119.800 -0.014 0.000 2.333 22 Q HA 0.639 4.980 4.340 0.000 0.000 0.267 22 Q C -1.245 174.753 176.000 -0.004 0.000 1.012 22 Q CA -0.845 54.956 55.803 -0.003 0.000 0.824 22 Q CB 3.322 32.065 28.738 0.008 0.000 1.290 22 Q HN 0.399 nan 8.270 nan 0.000 0.449 23 V N 3.808 123.719 119.914 -0.005 0.000 2.448 23 V HA 0.466 4.587 4.120 0.000 0.000 0.295 23 V C -0.405 175.683 176.094 -0.011 0.000 1.025 23 V CA -0.642 61.652 62.300 -0.009 0.000 0.859 23 V CB 1.487 33.303 31.823 -0.011 0.000 0.988 23 V HN 0.673 nan 8.190 nan 0.000 0.431 24 I N 6.167 126.728 120.570 -0.015 0.000 2.371 24 I HA 0.406 4.576 4.170 0.000 0.000 0.282 24 I C -0.216 175.882 176.117 -0.032 0.000 1.031 24 I CA 0.007 61.296 61.300 -0.018 0.000 1.180 24 I CB 0.766 38.759 38.000 -0.012 0.000 1.336 24 I HN 0.388 nan 8.210 nan 0.000 0.467 25 L N 5.083 126.286 121.223 -0.033 0.000 2.416 25 L HA 0.963 5.304 4.340 0.000 0.000 0.263 25 L C 0.676 177.517 176.870 -0.049 0.000 1.065 25 L CA -0.584 54.229 54.840 -0.045 0.000 0.798 25 L CB 1.527 43.564 42.059 -0.037 0.000 1.267 25 L HN 0.720 nan 8.230 nan 0.000 0.467 26 G N -0.176 108.589 108.800 -0.059 0.000 2.352 26 G HA2 0.202 4.163 3.960 0.000 0.000 0.302 26 G HA3 0.202 4.163 3.960 0.000 0.000 0.302 26 G C -3.261 171.595 174.900 -0.074 0.000 1.370 26 G CA -0.764 44.297 45.100 -0.065 0.000 0.918 26 G HN 0.329 nan 8.290 nan 0.000 0.610 27 P HA 0.383 nan 4.420 nan 0.000 0.289 27 P C 0.402 177.627 177.300 -0.126 0.000 1.299 27 P CA -0.475 62.583 63.100 -0.069 0.000 0.766 27 P CB 0.555 32.231 31.700 -0.040 0.000 1.226 28 M N -0.736 118.732 119.600 -0.221 0.000 2.250 28 M HA 0.089 4.570 4.480 0.000 0.000 0.325 28 M C 0.335 176.413 176.300 -0.370 0.000 1.084 28 M CA 0.869 55.846 55.300 -0.537 0.000 1.161 28 M CB -0.856 31.149 32.600 -0.991 0.000 1.481 28 M HN 0.387 nan 8.290 nan 0.000 0.449 29 F N -1.254 118.710 119.950 0.023 0.000 2.884 29 F HA -0.290 4.237 4.527 0.000 0.000 0.294 29 F C 1.455 177.265 175.800 0.017 0.000 0.723 29 F CA 0.427 58.446 58.000 0.031 0.000 1.294 29 F CB -2.302 36.728 39.000 0.050 0.000 1.551 29 F HN 0.730 nan 8.300 nan 0.000 0.363 30 S N -0.401 115.351 115.700 0.087 0.000 2.556 30 S HA 0.490 4.960 4.470 0.000 0.000 0.216 30 S C 1.532 176.155 174.600 0.038 0.000 0.970 30 S CA 0.538 58.769 58.200 0.052 0.000 0.912 30 S CB 0.948 64.151 63.200 0.005 0.000 0.790 30 S HN 1.684 nan 8.310 nan 0.000 0.504 31 G N 2.073 110.898 108.800 0.042 0.000 2.212 31 G HA2 -0.280 3.680 3.960 0.000 0.000 0.255 31 G HA3 -0.280 3.680 3.960 0.000 0.000 0.255 31 G C 0.580 175.488 174.900 0.014 0.000 1.062 31 G CA 0.424 45.546 45.100 0.035 0.000 0.815 31 G HN 0.535 nan 8.290 nan 0.000 0.497 32 K N 0.438 120.835 120.400 -0.004 0.000 2.063 32 K HA -0.117 4.203 4.320 0.000 0.000 0.208 32 K C 2.844 179.444 176.600 -0.001 0.000 1.048 32 K CA 1.905 58.185 56.287 -0.012 0.000 0.928 32 K CB -0.249 32.229 32.500 -0.036 0.000 0.713 32 K HN 0.689 nan 8.250 nan 0.000 0.442 33 S N 0.201 115.904 115.700 0.005 0.000 2.461 33 S HA -0.057 4.413 4.470 0.000 0.000 0.228 33 S C 1.944 176.558 174.600 0.024 0.000 1.005 33 S CA 1.164 59.374 58.200 0.017 0.000 0.942 33 S CB -0.294 62.920 63.200 0.024 0.000 0.776 33 S HN 0.133 nan 8.310 nan 0.000 0.514 34 T N 2.060 116.628 114.554 0.024 0.000 2.812 34 T HA -0.006 4.345 4.350 0.000 0.000 0.264 34 T C 1.763 176.477 174.700 0.022 0.000 1.042 34 T CA 1.597 63.712 62.100 0.026 0.000 1.140 34 T CB -0.378 68.507 68.868 0.028 0.000 0.870 34 T HN 0.571 nan 8.240 nan 0.000 0.445 35 E N 1.209 121.420 120.200 0.018 0.000 2.106 35 E HA -0.077 4.274 4.350 0.000 0.000 0.192 35 E C 1.990 178.603 176.600 0.021 0.000 0.984 35 E CA 0.612 57.021 56.400 0.016 0.000 0.806 35 E CB -0.565 29.141 29.700 0.010 0.000 0.750 35 E HN 0.338 nan 8.360 nan 0.000 0.458 36 L N -0.093 121.143 121.223 0.022 0.000 1.989 36 L HA -0.186 4.154 4.340 0.000 0.000 0.211 36 L C 2.066 178.958 176.870 0.038 0.000 1.071 36 L CA 2.023 56.880 54.840 0.028 0.000 0.749 36 L CB -0.593 41.480 42.059 0.023 0.000 0.890 36 L HN 0.206 nan 8.230 nan 0.000 0.431 37 M N -0.648 118.973 119.600 0.035 0.000 2.159 37 M HA -0.175 4.305 4.480 0.000 0.000 0.263 37 M C 2.441 178.765 176.300 0.040 0.000 1.063 37 M CA 1.532 56.855 55.300 0.039 0.000 1.110 37 M CB -1.438 31.182 32.600 0.034 0.000 1.374 37 M HN 0.373 nan 8.290 nan 0.000 0.411 38 R N 0.239 120.757 120.500 0.030 0.000 2.083 38 R HA -0.146 4.194 4.340 0.000 0.000 0.237 38 R C 2.297 178.611 176.300 0.024 0.000 1.137 38 R CA 1.576 57.688 56.100 0.020 0.000 0.951 38 R CB -0.032 30.275 30.300 0.011 0.000 0.851 38 R HN 0.339 nan 8.270 nan 0.000 0.434 39 R N -0.332 120.194 120.500 0.043 0.000 2.075 39 R HA -0.062 4.278 4.340 0.000 0.000 0.232 39 R C 2.315 178.718 176.300 0.171 0.000 1.126 39 R CA 1.413 57.559 56.100 0.076 0.000 0.963 39 R CB -0.213 30.145 30.300 0.098 0.000 0.858 39 R HN 0.121 nan 8.270 nan 0.000 0.435 40 V N 1.028 121.035 119.914 0.154 0.000 2.307 40 V HA -0.218 3.902 4.120 0.000 0.000 0.245 40 V C 2.272 178.472 176.094 0.176 0.000 1.045 40 V CA 1.637 64.050 62.300 0.187 0.000 1.024 40 V CB -0.490 31.389 31.823 0.094 0.000 0.651 40 V HN 0.286 nan 8.190 nan 0.000 0.449 41 R N -0.265 120.294 120.500 0.098 0.000 2.159 41 R HA -0.148 4.192 4.340 0.000 0.000 0.237 41 R C 2.508 178.837 176.300 0.047 0.000 1.131 41 R CA 1.298 57.441 56.100 0.071 0.000 0.982 41 R CB -0.331 29.994 30.300 0.042 0.000 0.868 41 R HN 0.493 nan 8.270 nan 0.000 0.453 42 R N -0.370 120.125 120.500 -0.009 0.000 2.081 42 R HA -0.118 4.222 4.340 0.000 0.000 0.235 42 R C 1.948 178.153 176.300 -0.159 0.000 1.131 42 R CA 1.631 57.652 56.100 -0.132 0.000 0.960 42 R CB -0.265 29.869 30.300 -0.278 0.000 0.856 42 R HN 0.183 nan 8.270 nan 0.000 0.436 43 F N 0.488 120.428 119.950 -0.017 0.000 2.163 43 F HA -0.147 4.381 4.527 0.001 0.000 0.297 43 F C 2.815 178.716 175.800 0.167 0.000 1.094 43 F CA 1.180 59.176 58.000 -0.007 0.000 1.290 43 F CB -0.327 38.518 39.000 -0.259 0.000 1.017 43 F HN 0.072 nan 8.300 nan 0.000 0.483 44 Q N 0.480 120.446 119.800 0.277 0.000 2.061 44 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 44 Q C 2.341 178.429 176.000 0.148 0.000 0.984 44 Q CA 1.475 57.397 55.803 0.199 0.000 0.846 44 Q CB -0.241 28.575 28.738 0.131 0.000 0.902 44 Q HN 0.374 nan 8.270 nan 0.000 0.421 45 I N 0.508 121.142 120.570 0.107 0.000 2.454 45 I HA -0.165 4.006 4.170 0.000 0.000 0.254 45 I C 1.464 177.626 176.117 0.074 0.000 1.156 45 I CA 1.195 62.535 61.300 0.067 0.000 1.433 45 I CB -0.598 37.422 38.000 0.034 0.000 1.082 45 I HN 0.234 nan 8.210 nan 0.000 0.432 46 A N -0.165 122.730 122.820 0.123 0.000 2.370 46 A HA 0.073 4.393 4.320 0.000 0.000 0.238 46 A C 0.954 178.599 177.584 0.102 0.000 1.289 46 A CA -0.035 52.079 52.037 0.128 0.000 0.885 46 A CB -0.112 19.002 19.000 0.190 0.000 0.961 46 A HN 0.560 nan 8.150 nan 0.000 0.499 47 Q N -2.763 117.097 119.800 0.099 0.000 2.466 47 Q HA -0.205 4.135 4.340 0.000 0.000 0.248 47 Q C -1.063 174.946 176.000 0.014 0.000 0.791 47 Q CA 0.812 56.635 55.803 0.033 0.000 1.225 47 Q CB -2.539 26.181 28.738 -0.030 0.000 1.418 47 Q HN 0.757 nan 8.270 nan 0.000 0.662 48 Y N 1.385 121.736 120.300 0.086 0.000 2.359 48 Y HA 0.140 4.690 4.550 0.000 0.000 0.330 48 Y C 1.321 177.252 175.900 0.053 0.000 1.143 48 Y CA 0.356 58.506 58.100 0.083 0.000 1.318 48 Y CB 0.658 39.209 38.460 0.151 0.000 1.234 48 Y HN -0.172 nan 8.280 nan 0.000 0.522 49 K N 3.301 123.808 120.400 0.177 0.000 2.368 49 K HA 0.316 4.636 4.320 0.000 0.000 0.282 49 K C -0.985 175.676 176.600 0.101 0.000 1.035 49 K CA -0.166 56.185 56.287 0.107 0.000 0.973 49 K CB 0.303 32.839 32.500 0.061 0.000 0.957 49 K HN 0.566 nan 8.250 nan 0.000 0.474 50 C N 3.202 122.548 119.300 0.075 0.000 2.707 50 C HA 0.609 5.069 4.460 0.000 0.000 0.313 50 C C -0.901 174.109 174.990 0.034 0.000 1.209 50 C CA -1.042 58.004 59.018 0.046 0.000 1.635 50 C CB 0.970 28.747 27.740 0.063 0.000 2.206 50 C HN 0.745 nan 8.230 nan 0.000 0.485 51 L N 2.537 123.772 121.223 0.021 0.000 2.438 51 L HA 0.819 5.160 4.340 0.000 0.000 0.270 51 L C -1.038 175.843 176.870 0.018 0.000 0.972 51 L CA -0.076 54.778 54.840 0.023 0.000 0.831 51 L CB 1.683 43.759 42.059 0.028 0.000 1.273 51 L HN 0.542 nan 8.230 nan 0.000 0.405 52 V N 6.198 126.124 119.914 0.019 0.000 2.435 52 V HA 0.535 4.655 4.120 0.000 0.000 0.290 52 V C 0.023 176.122 176.094 0.009 0.000 1.030 52 V CA -0.374 61.935 62.300 0.016 0.000 0.881 52 V CB 1.571 33.410 31.823 0.026 0.000 0.983 52 V HN 0.624 nan 8.190 nan 0.000 0.445 53 I N 4.789 125.353 120.570 -0.009 0.000 2.441 53 I HA 0.543 4.713 4.170 0.000 0.000 0.295 53 I C -0.009 176.148 176.117 0.066 0.000 0.994 53 I CA -0.479 60.810 61.300 -0.019 0.000 1.144 53 I CB 1.649 39.547 38.000 -0.170 0.000 1.314 53 I HN 0.490 nan 8.210 nan 0.000 0.445 54 K N 4.003 124.487 120.400 0.141 0.000 2.395 54 K HA 0.369 4.689 4.320 0.000 0.000 0.247 54 K C -1.285 175.524 176.600 0.348 0.000 0.973 54 K CA -1.064 55.357 56.287 0.222 0.000 0.828 54 K CB 2.412 34.985 32.500 0.120 0.000 1.272 54 K HN 0.354 nan 8.250 nan 0.000 0.439 55 Y N 1.374 121.768 120.300 0.156 0.000 2.496 55 Y HA 0.049 4.600 4.550 0.000 0.000 0.334 55 Y C 0.996 176.832 175.900 -0.106 0.000 1.080 55 Y CA -0.043 57.999 58.100 -0.097 0.000 1.355 55 Y CB 0.683 38.958 38.460 -0.310 0.000 1.193 55 Y HN 0.812 nan 8.280 nan 0.000 0.523 56 A N 5.876 128.416 122.820 -0.466 0.000 2.125 56 A HA -0.114 4.206 4.320 0.000 0.000 0.219 56 A C 1.892 179.155 177.584 -0.534 0.000 1.156 56 A CA 1.409 53.212 52.037 -0.389 0.000 0.671 56 A CB -0.254 18.591 19.000 -0.258 0.000 0.794 56 A HN 0.823 nan 8.150 nan 0.000 0.459 57 K N -0.529 119.257 120.400 -1.022 0.000 2.361 57 K HA 0.021 4.341 4.320 0.000 0.000 0.194 57 K C -0.278 176.063 176.600 -0.432 0.000 1.032 57 K CA -0.013 55.845 56.287 -0.715 0.000 1.048 57 K CB 0.261 32.300 32.500 -0.767 0.000 0.842 57 K HN 0.273 nan 8.250 nan 0.000 0.526 58 D N 1.938 122.121 120.400 -0.362 0.000 2.374 58 D HA 0.003 4.644 4.640 0.000 0.000 0.240 58 D C 0.768 177.012 176.300 -0.094 0.000 1.229 58 D CA 0.211 54.134 54.000 -0.128 0.000 0.895 58 D CB 1.249 42.046 40.800 -0.006 0.000 1.046 58 D HN 0.161 nan 8.370 nan 0.000 0.498 59 T N 1.547 116.056 114.554 -0.075 0.000 2.837 59 T HA 0.067 4.418 4.350 0.000 0.000 0.248 59 T C 1.268 175.959 174.700 -0.014 0.000 1.033 59 T CA -0.146 61.922 62.100 -0.052 0.000 1.150 59 T CB -0.056 68.780 68.868 -0.053 0.000 0.865 59 T HN 0.388 nan 8.240 nan 0.000 0.425 76 L N 2.690 123.924 121.223 0.018 0.000 2.360 76 L HA 0.368 4.708 4.340 0.000 0.000 0.276 76 L C -1.823 175.065 176.870 0.030 0.000 1.121 76 L CA -1.619 53.231 54.840 0.017 0.000 0.845 76 L CB 1.072 43.137 42.059 0.010 0.000 1.143 76 L HN 0.376 nan 8.230 nan 0.000 0.452 77 P HA 0.397 nan 4.420 nan 0.000 0.277 77 P C -1.120 176.212 177.300 0.053 0.000 1.240 77 P CA -0.319 62.802 63.100 0.034 0.000 0.798 77 P CB 1.743 33.434 31.700 -0.016 0.000 0.979 78 A N 1.165 124.059 122.820 0.123 0.000 2.608 78 A HA 0.479 4.799 4.320 0.000 0.000 0.292 78 A C 0.309 178.052 177.584 0.266 0.000 1.066 78 A CA -0.464 51.681 52.037 0.181 0.000 0.676 78 A CB 0.355 19.466 19.000 0.186 0.000 1.277 78 A HN 0.487 nan 8.150 nan 0.000 0.413 79 C N -0.110 119.311 119.300 0.203 0.000 2.820 79 C HA 0.504 4.964 4.460 0.000 0.000 0.323 79 C C 0.307 175.493 174.990 0.326 0.000 1.279 79 C CA 0.260 59.382 59.018 0.173 0.000 1.790 79 C CB -0.952 26.818 27.740 0.050 0.000 2.328 79 C HN 0.587 nan 8.230 nan 0.000 0.579 80 L N 0.441 121.854 121.223 0.317 0.000 2.386 80 L HA 0.379 4.720 4.340 0.000 0.000 0.271 80 L C 0.464 177.399 176.870 0.109 0.000 0.993 80 L CA -0.448 54.554 54.840 0.270 0.000 0.819 80 L CB 1.757 43.901 42.059 0.141 0.000 1.294 80 L HN 0.106 nan 8.230 nan 0.000 0.414 81 L N 1.896 123.056 121.223 -0.104 0.000 2.201 81 L HA -0.057 4.283 4.340 0.000 0.000 0.212 81 L C 2.603 179.346 176.870 -0.212 0.000 1.105 81 L CA 0.917 55.437 54.840 -0.533 0.000 0.775 81 L CB -0.447 40.911 42.059 -1.167 0.000 0.913 81 L HN 0.708 nan 8.230 nan 0.000 0.440 82 R N 0.665 121.160 120.500 -0.009 0.000 2.119 82 R HA -0.237 4.104 4.340 0.000 0.000 0.246 82 R C 1.396 177.729 176.300 0.055 0.000 1.146 82 R CA 2.156 58.301 56.100 0.075 0.000 0.962 82 R CB -0.321 30.023 30.300 0.075 0.000 0.863 82 R HN 0.323 nan 8.270 nan 0.000 0.442 83 D N -0.340 120.079 120.400 0.031 0.000 2.351 83 D HA -0.076 4.564 4.640 0.000 0.000 0.216 83 D C 1.135 177.450 176.300 0.024 0.000 0.968 83 D CA 0.756 54.775 54.000 0.032 0.000 0.899 83 D CB 0.452 41.274 40.800 0.037 0.000 0.907 83 D HN 0.152 nan 8.370 nan 0.000 0.514 84 V N -0.680 119.243 119.914 0.015 0.000 3.392 84 V HA 0.274 4.394 4.120 0.000 0.000 0.294 84 V C 1.599 177.750 176.094 0.095 0.000 1.561 84 V CA 0.544 62.855 62.300 0.018 0.000 1.056 84 V CB 0.696 32.493 31.823 -0.043 0.000 0.882 84 V HN 0.069 nan 8.190 nan 0.000 0.440 85 A N -0.440 122.483 122.820 0.171 0.000 1.930 85 A HA -0.244 4.076 4.320 0.000 0.000 0.217 85 A C 1.909 179.572 177.584 0.131 0.000 1.175 85 A CA 2.169 54.388 52.037 0.302 0.000 0.627 85 A CB -0.305 18.878 19.000 0.305 0.000 0.815 85 A HN 0.617 nan 8.150 nan 0.000 0.443 86 Q N -0.675 119.172 119.800 0.080 0.000 2.124 86 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 86 Q C 1.745 177.767 176.000 0.037 0.000 0.977 86 Q CA 1.774 57.602 55.803 0.042 0.000 0.850 86 Q CB -0.056 28.702 28.738 0.032 0.000 0.901 86 Q HN 0.652 nan 8.270 nan 0.000 0.429 87 E N 0.208 120.436 120.200 0.048 0.000 2.106 87 E HA -0.119 4.231 4.350 0.000 0.000 0.192 87 E C 1.683 178.309 176.600 0.044 0.000 0.984 87 E CA 1.232 57.655 56.400 0.040 0.000 0.806 87 E CB -0.288 29.435 29.700 0.037 0.000 0.750 87 E HN 0.466 nan 8.360 nan 0.000 0.458 88 A N 0.335 123.201 122.820 0.076 0.000 2.015 88 A HA -0.110 4.210 4.320 0.000 0.000 0.219 88 A C 1.884 179.470 177.584 0.003 0.000 1.163 88 A CA 0.759 52.840 52.037 0.073 0.000 0.646 88 A CB -0.339 18.781 19.000 0.199 0.000 0.806 88 A HN 0.165 nan 8.150 nan 0.000 0.448 89 L N -0.348 120.871 121.223 -0.006 0.000 2.131 89 L HA -0.041 4.299 4.340 0.000 0.000 0.210 89 L C 2.307 179.167 176.870 -0.017 0.000 1.092 89 L CA 1.712 56.534 54.840 -0.029 0.000 0.759 89 L CB -1.158 40.886 42.059 -0.024 0.000 0.903 89 L HN 0.391 nan 8.230 nan 0.000 0.435 90 G N -1.853 106.947 108.800 -0.001 0.000 3.262 90 G HA2 0.267 4.228 3.960 0.000 0.000 0.228 90 G HA3 0.267 4.228 3.960 0.000 0.000 0.228 90 G C 0.077 174.981 174.900 0.007 0.000 1.197 90 G CA 0.095 45.196 45.100 0.002 0.000 0.819 90 G HN 0.100 nan 8.290 nan 0.000 0.531 91 V N -1.027 118.889 119.914 0.004 0.000 3.040 91 V HA 0.651 4.771 4.120 0.000 0.000 0.312 91 V C 0.645 176.741 176.094 0.003 0.000 1.115 91 V CA -0.005 62.302 62.300 0.012 0.000 0.998 91 V CB 1.988 33.819 31.823 0.014 0.000 1.042 91 V HN 0.133 nan 8.190 nan 0.000 0.433 92 A N 2.819 125.655 122.820 0.027 0.000 2.014 92 A HA 0.447 4.768 4.320 0.000 0.000 0.210 92 A C 0.336 177.856 177.584 -0.108 0.000 1.188 92 A CA 0.423 52.475 52.037 0.024 0.000 0.731 92 A CB 0.354 19.478 19.000 0.207 0.000 0.858 92 A HN 0.605 nan 8.150 nan 0.000 0.464 93 V N 1.294 121.125 119.914 -0.138 0.000 2.444 93 V HA 0.451 4.572 4.120 0.000 0.000 0.294 93 V C -1.029 174.984 176.094 -0.135 0.000 1.022 93 V CA -0.311 61.823 62.300 -0.277 0.000 0.850 93 V CB 1.397 32.951 31.823 -0.448 0.000 0.992 93 V HN 0.344 nan 8.190 nan 0.000 0.426 94 I N 3.868 124.367 120.570 -0.119 0.000 2.389 94 I HA 0.657 4.827 4.170 0.000 0.000 0.288 94 I C 0.674 176.778 176.117 -0.021 0.000 0.999 94 I CA -0.307 60.975 61.300 -0.029 0.000 1.129 94 I CB 1.926 39.949 38.000 0.039 0.000 1.288 94 I HN 0.701 nan 8.210 nan 0.000 0.444 95 G N 7.122 115.919 108.800 -0.005 0.000 2.368 95 G HA2 0.753 4.714 3.960 0.000 0.000 0.320 95 G HA3 0.753 4.714 3.960 0.000 0.000 0.320 95 G C -0.741 174.155 174.900 -0.007 0.000 1.158 95 G CA -0.407 44.693 45.100 -0.000 0.000 0.912 95 G HN 0.497 nan 8.290 nan 0.000 0.456 96 I N 1.928 122.490 120.570 -0.013 0.000 2.389 96 I HA 0.227 4.398 4.170 0.000 0.000 0.288 96 I C -0.926 175.206 176.117 0.026 0.000 0.999 96 I CA -0.726 60.552 61.300 -0.037 0.000 1.129 96 I CB 2.138 40.067 38.000 -0.120 0.000 1.288 96 I HN 0.348 nan 8.210 nan 0.000 0.444 97 D N 5.440 125.888 120.400 0.080 0.000 2.163 97 D HA 0.229 4.870 4.640 0.000 0.000 0.248 97 D C -0.174 176.231 176.300 0.175 0.000 1.035 97 D CA 0.133 54.193 54.000 0.099 0.000 0.872 97 D CB 0.943 41.797 40.800 0.090 0.000 1.183 97 D HN 0.541 nan 8.370 nan 0.000 0.445 98 E N 1.615 121.864 120.200 0.082 0.000 2.271 98 E HA -0.200 4.151 4.350 0.000 0.000 0.223 98 E C 0.955 177.572 176.600 0.028 0.000 1.223 98 E CA 0.412 56.830 56.400 0.031 0.000 0.704 98 E CB -1.254 28.554 29.700 0.180 0.000 1.194 98 E HN 0.679 nan 8.360 nan 0.000 0.375 99 G N 1.347 110.164 108.800 0.028 0.000 2.470 99 G HA2 -0.338 3.623 3.960 0.000 0.000 0.220 99 G HA3 -0.338 3.623 3.960 0.000 0.000 0.220 99 G C 1.460 176.338 174.900 -0.038 0.000 1.121 99 G CA 0.923 46.097 45.100 0.124 0.000 0.766 99 G HN 0.482 nan 8.290 nan 0.000 0.553 100 Q N -0.031 119.543 119.800 -0.377 0.000 2.226 100 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 100 Q C 1.863 177.483 176.000 -0.634 0.000 0.975 100 Q CA 1.021 56.451 55.803 -0.622 0.000 0.866 100 Q CB -0.729 27.234 28.738 -1.293 0.000 0.915 100 Q HN 0.543 nan 8.270 nan 0.000 0.440 101 F N -0.135 119.458 119.950 -0.596 0.000 2.710 101 F HA 0.178 4.705 4.527 0.000 0.000 0.298 101 F C 0.285 175.663 175.800 -0.703 0.000 1.137 101 F CA -0.309 57.182 58.000 -0.849 0.000 1.444 101 F CB 0.268 38.185 39.000 -1.806 0.000 1.111 101 F HN -0.126 nan 8.300 nan 0.000 0.580 102 F N 1.555 121.439 119.950 -0.110 0.000 2.390 102 F HA 0.269 4.796 4.527 0.000 0.000 0.361 102 F C -1.564 174.224 175.800 -0.020 0.000 1.124 102 F CA -2.827 55.151 58.000 -0.038 0.000 1.149 102 F CB 0.416 39.377 39.000 -0.064 0.000 1.160 102 F HN -0.216 nan 8.300 nan 0.000 0.501 103 P HA -0.143 nan 4.420 nan 0.000 0.220 103 P C 0.539 177.907 177.300 0.113 0.000 1.148 103 P CA 1.204 64.372 63.100 0.113 0.000 0.803 103 P CB 0.110 31.870 31.700 0.101 0.000 0.782 104 D N -1.443 119.039 120.400 0.137 0.000 2.427 104 D HA 0.019 4.659 4.640 0.000 0.000 0.224 104 D C 1.481 177.845 176.300 0.108 0.000 1.157 104 D CA -0.553 53.514 54.000 0.111 0.000 0.828 104 D CB -0.936 39.927 40.800 0.106 0.000 0.974 104 D HN 0.040 nan 8.370 nan 0.000 0.498 105 I N 0.469 121.102 120.570 0.106 0.000 2.151 105 I HA -0.312 3.859 4.170 0.000 0.000 0.243 105 I C 1.895 178.073 176.117 0.102 0.000 1.080 105 I CA 1.298 62.647 61.300 0.080 0.000 1.339 105 I CB 0.062 38.109 38.000 0.079 0.000 1.039 105 I HN -0.042 nan 8.210 nan 0.000 0.409 106 V N 2.051 122.014 119.914 0.081 0.000 2.270 106 V HA -0.239 3.881 4.120 0.000 0.000 0.245 106 V C 2.587 178.722 176.094 0.068 0.000 1.043 106 V CA 2.143 64.481 62.300 0.063 0.000 1.014 106 V CB -1.198 30.651 31.823 0.044 0.000 0.645 106 V HN 0.582 nan 8.190 nan 0.000 0.447 107 E N 0.145 120.393 120.200 0.080 0.000 2.106 107 E HA -0.266 4.084 4.350 0.000 0.000 0.192 107 E C 2.238 178.885 176.600 0.078 0.000 0.984 107 E CA 1.649 58.089 56.400 0.066 0.000 0.806 107 E CB -0.679 29.060 29.700 0.065 0.000 0.750 107 E HN 0.566 nan 8.360 nan 0.000 0.458 108 F N 1.988 121.921 119.950 -0.028 0.000 2.075 108 F HA -0.179 4.349 4.527 0.000 0.000 0.297 108 F C 2.400 178.167 175.800 -0.055 0.000 1.113 108 F CA 1.697 59.668 58.000 -0.048 0.000 1.218 108 F CB -0.383 38.571 39.000 -0.076 0.000 0.984 108 F HN 0.032 nan 8.300 nan 0.000 0.472 109 C N 0.309 119.689 119.300 0.133 0.000 2.429 109 C HA -0.149 4.311 4.460 0.000 0.000 0.277 109 C C 2.665 177.606 174.990 -0.081 0.000 1.262 109 C CA 1.408 60.436 59.018 0.017 0.000 1.733 109 C CB -1.104 26.683 27.740 0.079 0.000 2.010 109 C HN 0.622 nan 8.230 nan 0.000 0.483 110 E N 1.529 121.700 120.200 -0.048 0.000 2.072 110 E HA -0.088 4.263 4.350 0.000 0.000 0.191 110 E C 2.094 178.639 176.600 -0.093 0.000 0.985 110 E CA 1.774 58.141 56.400 -0.055 0.000 0.801 110 E CB -0.362 29.324 29.700 -0.024 0.000 0.750 110 E HN 0.498 nan 8.360 nan 0.000 0.452 111 A N 0.414 123.160 122.820 -0.123 0.000 1.898 111 A HA -0.121 4.199 4.320 0.000 0.000 0.216 111 A C 2.175 179.634 177.584 -0.208 0.000 1.181 111 A CA 1.726 53.674 52.037 -0.147 0.000 0.620 111 A CB -0.428 18.486 19.000 -0.143 0.000 0.819 111 A HN 0.284 nan 8.150 nan 0.000 0.442 112 M N -0.449 118.953 119.600 -0.331 0.000 2.175 112 M HA -0.043 4.437 4.480 0.000 0.000 0.264 112 M C 2.447 178.621 176.300 -0.210 0.000 1.063 112 M CA 1.477 56.568 55.300 -0.348 0.000 1.119 112 M CB -1.388 30.869 32.600 -0.572 0.000 1.377 112 M HN 0.488 nan 8.290 nan 0.000 0.415 113 A N 0.615 123.335 122.820 -0.167 0.000 1.929 113 A HA -0.117 4.204 4.320 0.000 0.000 0.216 113 A C 1.889 179.420 177.584 -0.089 0.000 1.176 113 A CA 1.356 53.325 52.037 -0.113 0.000 0.628 113 A CB -0.597 18.351 19.000 -0.086 0.000 0.816 113 A HN 0.461 nan 8.150 nan 0.000 0.444 114 N N 0.397 119.045 118.700 -0.087 0.000 2.459 114 N HA 0.012 4.753 4.740 0.000 0.000 0.181 114 N C 1.339 176.809 175.510 -0.066 0.000 1.046 114 N CA 1.084 54.094 53.050 -0.066 0.000 0.904 114 N CB -0.275 38.177 38.487 -0.058 0.000 0.964 114 N HN 0.466 nan 8.380 nan 0.000 0.444 115 A N -0.250 122.518 122.820 -0.087 0.000 2.307 115 A HA 0.461 4.781 4.320 0.000 0.000 0.218 115 A C 1.381 178.924 177.584 -0.068 0.000 1.228 115 A CA 0.538 52.528 52.037 -0.078 0.000 0.857 115 A CB -0.239 18.702 19.000 -0.099 0.000 0.897 115 A HN 0.255 nan 8.150 nan 0.000 0.495 116 G N -0.788 107.972 108.800 -0.068 0.000 2.141 116 G HA2 -0.210 3.751 3.960 0.000 0.000 0.231 116 G HA3 -0.210 3.751 3.960 0.000 0.000 0.231 116 G C 0.039 174.899 174.900 -0.067 0.000 0.984 116 G CA 0.359 45.427 45.100 -0.053 0.000 0.660 116 G HN 0.499 nan 8.290 nan 0.000 0.525 117 K N 0.803 121.144 120.400 -0.099 0.000 2.098 117 K HA 0.643 4.963 4.320 0.000 0.000 0.261 117 K C 0.409 176.916 176.600 -0.154 0.000 0.987 117 K CA -0.115 56.096 56.287 -0.125 0.000 0.916 117 K CB 1.026 33.441 32.500 -0.140 0.000 1.039 117 K HN 0.047 nan 8.250 nan 0.000 0.455 118 T N 1.850 116.268 114.554 -0.227 0.000 2.729 118 T HA 0.288 4.638 4.350 0.000 0.000 0.296 118 T C -0.622 173.945 174.700 -0.222 0.000 0.928 118 T CA -0.589 61.345 62.100 -0.276 0.000 1.045 118 T CB 0.236 68.780 68.868 -0.540 0.000 0.902 118 T HN 0.137 nan 8.240 nan 0.000 0.500 119 V N 6.051 125.882 119.914 -0.138 0.000 2.384 119 V HA 0.509 4.629 4.120 0.000 0.000 0.287 119 V C -0.083 175.980 176.094 -0.052 0.000 1.020 119 V CA -0.816 61.437 62.300 -0.078 0.000 0.850 119 V CB 1.226 33.021 31.823 -0.046 0.000 0.987 119 V HN 0.780 nan 8.190 nan 0.000 0.436 120 I N 5.151 125.699 120.570 -0.036 0.000 2.410 120 I HA 0.518 4.688 4.170 0.000 0.000 0.286 120 I C -0.756 175.359 176.117 -0.002 0.000 1.009 120 I CA -0.771 60.520 61.300 -0.014 0.000 1.111 120 I CB 2.055 40.053 38.000 -0.003 0.000 1.262 120 I HN 0.280 nan 8.210 nan 0.000 0.443 121 V N 5.374 125.287 119.914 -0.001 0.000 2.409 121 V HA 0.616 4.737 4.120 0.000 0.000 0.291 121 V C 0.322 176.410 176.094 -0.010 0.000 1.020 121 V CA -0.608 61.690 62.300 -0.003 0.000 0.848 121 V CB 1.576 33.397 31.823 -0.003 0.000 0.990 121 V HN 0.815 nan 8.190 nan 0.000 0.430 122 A N 4.130 126.945 122.820 -0.009 0.000 2.274 122 A HA 0.947 5.268 4.320 0.000 0.000 0.309 122 A C 0.128 177.681 177.584 -0.051 0.000 1.226 122 A CA 0.077 52.101 52.037 -0.023 0.000 0.853 122 A CB 0.852 19.845 19.000 -0.011 0.000 1.146 122 A HN 1.614 nan 8.150 nan 0.000 0.518 123 A N 2.212 124.981 122.820 -0.085 0.000 2.594 123 A HA 0.566 4.887 4.320 0.000 0.000 0.296 123 A C -1.190 176.291 177.584 -0.173 0.000 1.061 123 A CA -0.641 51.301 52.037 -0.158 0.000 0.689 123 A CB 0.560 19.465 19.000 -0.157 0.000 1.280 123 A HN 0.800 nan 8.150 nan 0.000 0.406 124 L N 2.669 123.731 121.223 -0.268 0.000 2.513 124 L HA 0.109 4.450 4.340 0.000 0.000 0.272 124 L C 1.531 178.336 176.870 -0.109 0.000 1.187 124 L CA 0.802 55.523 54.840 -0.199 0.000 0.895 124 L CB 0.086 41.981 42.059 -0.273 0.000 1.147 124 L HN 0.888 nan 8.230 nan 0.000 0.483 125 D N 1.204 121.585 120.400 -0.032 0.000 2.249 125 D HA 0.015 4.656 4.640 0.000 0.000 0.205 125 D C 0.690 177.030 176.300 0.066 0.000 0.962 125 D CA 0.638 54.642 54.000 0.007 0.000 0.860 125 D CB 0.362 41.161 40.800 -0.003 0.000 0.955 125 D HN 0.480 nan 8.370 nan 0.000 0.505 126 G N 0.070 108.929 108.800 0.098 0.000 2.571 126 G HA2 0.477 4.437 3.960 0.000 0.000 0.304 126 G HA3 0.477 4.437 3.960 0.000 0.000 0.304 126 G C -0.128 174.851 174.900 0.132 0.000 1.314 126 G CA -0.274 44.877 45.100 0.084 0.000 0.975 126 G HN 0.180 nan 8.290 nan 0.000 0.485 127 T N -1.303 113.205 114.554 -0.076 0.000 2.732 127 T HA 0.267 4.617 4.350 0.000 0.000 0.287 127 T C 1.549 176.257 174.700 0.014 0.000 0.993 127 T CA 0.217 62.203 62.100 -0.189 0.000 0.966 127 T CB 0.419 69.016 68.868 -0.451 0.000 1.047 127 T HN 0.996 nan 8.240 nan 0.000 0.527 128 F N -0.332 119.639 119.950 0.035 0.000 2.411 128 F HA 0.006 4.534 4.527 0.000 0.000 0.299 128 F C 1.971 177.877 175.800 0.177 0.000 1.077 128 F CA 0.611 58.715 58.000 0.173 0.000 1.439 128 F CB -0.835 38.305 39.000 0.233 0.000 1.085 128 F HN 0.483 nan 8.300 nan 0.000 0.564 129 Q N 0.467 119.897 119.800 -0.615 0.000 2.247 129 Q HA 0.225 4.565 4.340 0.000 0.000 0.204 129 Q C -0.032 175.812 176.000 -0.260 0.000 0.872 129 Q CA -0.278 55.237 55.803 -0.479 0.000 0.951 129 Q CB 0.188 28.498 28.738 -0.713 0.000 1.099 129 Q HN 0.425 nan 8.270 nan 0.000 0.501 130 R N 0.766 121.126 120.500 -0.233 0.000 3.525 130 R HA -0.176 4.165 4.340 0.000 0.000 0.276 130 R C -0.816 175.384 176.300 -0.167 0.000 1.116 130 R CA 0.804 56.764 56.100 -0.234 0.000 0.745 130 R CB -1.666 28.352 30.300 -0.470 0.000 1.185 130 R HN 0.163 nan 8.270 nan 0.000 0.454 131 K N 0.382 120.682 120.400 -0.167 0.000 2.208 131 K HA 0.421 4.741 4.320 0.000 0.000 0.247 131 K C -2.443 174.099 176.600 -0.096 0.000 0.953 131 K CA -2.266 53.942 56.287 -0.132 0.000 0.837 131 K CB 1.239 33.640 32.500 -0.165 0.000 1.131 131 K HN -0.249 nan 8.250 nan 0.000 0.431 132 P HA -0.107 nan 4.420 nan 0.000 0.262 132 P C -1.011 176.290 177.300 0.002 0.000 1.182 132 P CA 0.456 63.550 63.100 -0.010 0.000 0.761 132 P CB 0.170 31.866 31.700 -0.008 0.000 0.795 133 F N 3.847 123.738 119.950 -0.098 0.000 2.368 133 F HA 0.375 4.903 4.527 0.001 0.000 0.362 133 F C 1.431 177.147 175.800 -0.139 0.000 1.137 133 F CA 0.475 58.392 58.000 -0.137 0.000 1.161 133 F CB -0.131 38.746 39.000 -0.203 0.000 1.265 133 F HN 0.650 nan 8.300 nan 0.000 0.530 134 G N 3.699 112.624 108.800 0.208 0.000 2.583 134 G HA2 -0.339 3.621 3.960 0.000 0.000 0.292 134 G HA3 -0.339 3.621 3.960 0.000 0.000 0.292 134 G C 0.603 175.541 174.900 0.064 0.000 1.203 134 G CA 0.145 45.319 45.100 0.124 0.000 0.987 134 G HN 1.194 nan 8.290 nan 0.000 0.554 135 A N -1.045 121.803 122.820 0.047 0.000 2.430 135 A HA 0.608 4.929 4.320 0.000 0.000 0.243 135 A C 2.044 179.642 177.584 0.022 0.000 1.254 135 A CA 1.162 53.219 52.037 0.033 0.000 0.914 135 A CB -0.032 18.991 19.000 0.038 0.000 0.998 135 A HN 1.340 nan 8.150 nan 0.000 0.515 136 I N -0.007 120.569 120.570 0.012 0.000 2.248 136 I HA -0.259 3.911 4.170 0.000 0.000 0.248 136 I C 1.924 178.040 176.117 -0.002 0.000 1.107 136 I CA 1.646 62.941 61.300 -0.009 0.000 1.373 136 I CB -0.025 37.944 38.000 -0.051 0.000 1.055 136 I HN 0.413 nan 8.210 nan 0.000 0.418 137 L N 0.181 121.407 121.223 0.005 0.000 2.376 137 L HA -0.089 4.251 4.340 0.000 0.000 0.219 137 L C 1.783 178.656 176.870 0.005 0.000 1.133 137 L CA 0.378 55.220 54.840 0.003 0.000 0.816 137 L CB -0.863 41.199 42.059 0.005 0.000 0.933 137 L HN 0.289 nan 8.230 nan 0.000 0.449 138 N N 0.367 119.072 118.700 0.009 0.000 2.453 138 N HA -0.098 4.642 4.740 0.000 0.000 0.183 138 N C 1.843 177.358 175.510 0.009 0.000 1.041 138 N CA 0.929 53.985 53.050 0.010 0.000 0.900 138 N CB 0.010 38.506 38.487 0.015 0.000 0.961 138 N HN 0.405 nan 8.380 nan 0.000 0.443 139 L N 0.228 121.456 121.223 0.008 0.000 2.156 139 L HA -0.075 4.265 4.340 0.000 0.000 0.208 139 L C 2.067 178.937 176.870 0.001 0.000 1.095 139 L CA 0.423 55.267 54.840 0.006 0.000 0.770 139 L CB -0.229 41.833 42.059 0.006 0.000 0.914 139 L HN -0.055 nan 8.230 nan 0.000 0.439 140 V N 0.721 120.635 119.914 -0.000 0.000 2.252 140 V HA -0.210 3.910 4.120 0.000 0.000 0.249 140 V C -0.276 175.817 176.094 -0.002 0.000 1.056 140 V CA 2.113 64.412 62.300 -0.002 0.000 1.022 140 V CB -1.708 30.113 31.823 -0.002 0.000 0.641 140 V HN 0.395 nan 8.190 nan 0.000 0.445 141 P HA -0.009 nan 4.420 nan 0.000 0.234 141 P C 1.370 178.668 177.300 -0.003 0.000 1.167 141 P CA 1.045 64.144 63.100 -0.002 0.000 0.763 141 P CB -0.050 31.650 31.700 -0.000 0.000 0.835 142 L N -2.302 118.919 121.223 -0.003 0.000 2.585 142 L HA 0.270 4.611 4.340 0.000 0.000 0.226 142 L C 1.052 177.917 176.870 -0.008 0.000 1.113 142 L CA -0.307 54.529 54.840 -0.006 0.000 0.876 142 L CB -0.199 41.857 42.059 -0.004 0.000 1.072 142 L HN -0.141 nan 8.230 nan 0.000 0.468 143 A N 0.466 123.282 122.820 -0.007 0.000 2.306 143 A HA 0.356 4.676 4.320 0.000 0.000 0.314 143 A C 1.027 178.607 177.584 -0.007 0.000 1.164 143 A CA -0.544 51.488 52.037 -0.008 0.000 0.822 143 A CB 0.633 19.630 19.000 -0.006 0.000 1.130 143 A HN 0.235 nan 8.150 nan 0.000 0.496 144 E N 1.111 121.307 120.200 -0.008 0.000 2.230 144 E HA 0.018 4.368 4.350 0.000 0.000 0.192 144 E C 0.442 177.041 176.600 -0.001 0.000 0.987 144 E CA 0.847 57.245 56.400 -0.004 0.000 0.841 144 E CB -0.008 29.690 29.700 -0.004 0.000 0.783 144 E HN 0.360 nan 8.360 nan 0.000 0.481 145 S N 0.359 116.058 115.700 -0.001 0.000 2.532 145 S HA 0.518 4.988 4.470 0.000 0.000 0.299 145 S C -1.182 173.417 174.600 -0.002 0.000 1.105 145 S CA -0.651 57.550 58.200 0.001 0.000 1.018 145 S CB 1.528 64.732 63.200 0.006 0.000 1.021 145 S HN -0.004 nan 8.310 nan 0.000 0.483 146 V N 5.251 125.163 119.914 -0.003 0.000 2.612 146 V HA 0.597 4.717 4.120 0.000 0.000 0.301 146 V C -0.363 175.727 176.094 -0.007 0.000 1.059 146 V CA -0.703 61.594 62.300 -0.006 0.000 0.886 146 V CB 1.570 33.389 31.823 -0.006 0.000 1.007 146 V HN 0.876 nan 8.190 nan 0.000 0.426 147 V N 1.769 121.678 119.914 -0.009 0.000 2.864 147 V HA 0.780 4.900 4.120 0.000 0.000 0.314 147 V C -0.655 175.429 176.094 -0.018 0.000 1.073 147 V CA -1.004 61.289 62.300 -0.012 0.000 0.956 147 V CB 2.093 33.910 31.823 -0.009 0.000 1.023 147 V HN 0.852 nan 8.190 nan 0.000 0.435 148 K N 3.293 123.680 120.400 -0.022 0.000 2.483 148 K HA 0.633 4.953 4.320 0.000 0.000 0.256 148 K C -0.837 175.741 176.600 -0.036 0.000 0.961 148 K CA -0.713 55.555 56.287 -0.032 0.000 0.873 148 K CB 1.315 33.793 32.500 -0.037 0.000 1.107 148 K HN 0.864 nan 8.250 nan 0.000 0.432 149 L N 1.686 122.888 121.223 -0.036 0.000 2.479 149 L HA 0.351 4.691 4.340 0.000 0.000 0.248 149 L C 0.521 177.365 176.870 -0.044 0.000 1.205 149 L CA -0.464 54.357 54.840 -0.031 0.000 0.817 149 L CB 1.130 43.177 42.059 -0.021 0.000 1.162 149 L HN 0.601 nan 8.230 nan 0.000 0.486 150 T N -0.229 114.306 114.554 -0.030 0.000 2.893 150 T HA 0.676 5.027 4.350 0.000 0.000 0.293 150 T C -0.590 174.109 174.700 -0.003 0.000 1.027 150 T CA -0.379 61.699 62.100 -0.035 0.000 0.988 150 T CB 1.910 70.758 68.868 -0.032 0.000 1.043 150 T HN 0.699 nan 8.240 nan 0.000 0.461 151 A N 2.253 125.077 122.820 0.007 0.000 2.312 151 A HA 0.894 5.215 4.320 0.000 0.000 0.310 151 A C -0.669 176.948 177.584 0.056 0.000 1.139 151 A CA -0.577 51.496 52.037 0.060 0.000 0.886 151 A CB 0.891 19.962 19.000 0.118 0.000 1.350 151 A HN 0.633 nan 8.150 nan 0.000 0.479 152 V N 0.141 120.104 119.914 0.081 0.000 2.439 152 V HA 0.235 4.356 4.120 0.000 0.000 0.282 152 V C 0.462 176.601 176.094 0.075 0.000 1.039 152 V CA -0.687 61.663 62.300 0.083 0.000 0.913 152 V CB 0.938 32.824 31.823 0.104 0.000 0.983 152 V HN 0.943 nan 8.190 nan 0.000 0.460 153 C N 6.735 126.062 119.300 0.045 0.000 2.638 153 C HA 0.151 4.611 4.460 0.000 0.000 0.410 153 C C 1.767 176.673 174.990 -0.140 0.000 1.404 153 C CA -0.106 58.900 59.018 -0.019 0.000 1.651 153 C CB -1.055 26.661 27.740 -0.040 0.000 2.495 153 C HN 0.965 nan 8.230 nan 0.000 0.606 154 M N 3.436 122.932 119.600 -0.172 0.000 2.659 154 M HA 0.009 4.489 4.480 0.000 0.000 0.243 154 M C 1.638 177.606 176.300 -0.552 0.000 1.111 154 M CA 1.323 56.432 55.300 -0.318 0.000 1.070 154 M CB -0.082 32.217 32.600 -0.501 0.000 1.525 154 M HN 0.788 nan 8.290 nan 0.000 0.517 155 E N -1.229 118.638 120.200 -0.555 0.000 2.332 155 E HA -0.012 4.338 4.350 0.000 0.000 0.202 155 E C 1.650 177.822 176.600 -0.713 0.000 0.877 155 E CA 0.558 56.653 56.400 -0.507 0.000 0.979 155 E CB 0.554 30.157 29.700 -0.162 0.000 0.969 155 E HN 0.663 nan 8.360 nan 0.000 0.495 156 C N -1.307 117.604 119.300 -0.648 0.000 3.559 156 C HA 0.402 4.862 4.460 0.000 0.000 0.314 156 C C 0.600 175.432 174.990 -0.263 0.000 1.419 156 C CA -0.517 58.259 59.018 -0.403 0.000 1.775 156 C CB -0.881 26.788 27.740 -0.119 0.000 2.430 156 C HN 0.518 nan 8.230 nan 0.000 0.686 157 F N 0.350 120.307 119.950 0.011 0.000 2.953 157 F HA -0.182 4.346 4.527 0.001 0.000 0.292 157 F C 1.025 176.831 175.800 0.010 0.000 0.747 157 F CA 0.878 58.880 58.000 0.002 0.000 1.222 157 F CB -2.121 36.875 39.000 -0.007 0.000 1.457 157 F HN 0.368 nan 8.300 nan 0.000 0.383 158 R N 0.642 121.200 120.500 0.097 0.000 2.519 158 R HA 0.410 4.750 4.340 0.000 0.000 0.244 158 R C 0.531 176.864 176.300 0.055 0.000 1.241 158 R CA -0.816 55.329 56.100 0.075 0.000 1.120 158 R CB 0.302 30.635 30.300 0.055 0.000 1.333 158 R HN 0.219 nan 8.270 nan 0.000 0.587 159 E N -0.032 120.189 120.200 0.037 0.000 2.360 159 E HA 0.224 4.574 4.350 0.000 0.000 0.269 159 E C -1.303 175.292 176.600 -0.008 0.000 1.022 159 E CA -0.227 56.182 56.400 0.014 0.000 0.887 159 E CB 0.973 30.673 29.700 0.001 0.000 0.990 159 E HN 0.510 nan 8.360 nan 0.000 0.426 160 A N 3.120 125.926 122.820 -0.023 0.000 2.318 160 A HA 0.643 4.963 4.320 0.000 0.000 0.324 160 A C 0.063 177.538 177.584 -0.181 0.000 1.170 160 A CA -0.068 51.936 52.037 -0.056 0.000 0.810 160 A CB 1.625 20.641 19.000 0.028 0.000 1.198 160 A HN 0.693 nan 8.150 nan 0.000 0.484 161 A N 1.720 124.267 122.820 -0.456 0.000 2.419 161 A HA 0.595 4.916 4.320 0.000 0.000 0.233 161 A C -0.067 177.017 177.584 -0.833 0.000 1.217 161 A CA 0.328 51.906 52.037 -0.765 0.000 0.944 161 A CB 0.151 18.470 19.000 -1.134 0.000 1.025 161 A HN 0.763 nan 8.150 nan 0.000 0.524 162 Y N -1.344 118.955 120.300 -0.002 0.000 2.609 162 Y HA 0.628 5.178 4.550 0.001 0.000 0.342 162 Y C 0.040 175.995 175.900 0.092 0.000 1.058 162 Y CA -1.153 56.935 58.100 -0.020 0.000 1.055 162 Y CB 1.680 40.041 38.460 -0.165 0.000 1.292 162 Y HN -0.083 nan 8.280 nan 0.000 0.476 163 S N 1.298 117.177 115.700 0.300 0.000 2.498 163 S HA 0.375 4.846 4.470 0.000 0.000 0.317 163 S C -0.959 173.920 174.600 0.465 0.000 1.090 163 S CA -1.050 57.339 58.200 0.315 0.000 1.089 163 S CB 1.054 64.346 63.200 0.154 0.000 0.997 163 S HN 0.476 nan 8.310 nan 0.000 0.470 164 K N 2.721 123.400 120.400 0.466 0.000 2.265 164 K HA 0.326 4.646 4.320 0.000 0.000 0.267 164 K C -0.203 176.584 176.600 0.312 0.000 0.994 164 K CA -0.711 55.787 56.287 0.352 0.000 0.860 164 K CB 0.951 33.573 32.500 0.203 0.000 1.099 164 K HN 0.591 nan 8.250 nan 0.000 0.448 165 R N 4.773 125.412 120.500 0.231 0.000 2.389 165 R HA 0.108 4.448 4.340 0.000 0.000 0.295 165 R C 0.519 176.701 176.300 -0.197 0.000 1.075 165 R CA -0.032 55.987 56.100 -0.134 0.000 1.005 165 R CB 0.506 30.637 30.300 -0.280 0.000 0.987 165 R HN 0.772 nan 8.270 nan 0.000 0.452 166 L N 3.182 124.219 121.223 -0.310 0.000 2.249 166 L HA 0.222 4.563 4.340 0.000 0.000 0.207 166 L C 1.523 178.264 176.870 -0.215 0.000 1.090 166 L CA 0.615 55.297 54.840 -0.264 0.000 0.802 166 L CB -0.268 41.602 42.059 -0.314 0.000 0.947 166 L HN 0.809 nan 8.230 nan 0.000 0.453 167 G N -0.447 108.203 108.800 -0.249 0.000 2.509 167 G HA2 0.263 4.223 3.960 0.000 0.000 0.269 167 G HA3 0.263 4.223 3.960 0.000 0.000 0.269 167 G C 0.751 175.546 174.900 -0.176 0.000 1.416 167 G CA 0.528 45.511 45.100 -0.195 0.000 1.052 167 G HN 0.189 nan 8.290 nan 0.000 0.542 168 T N -1.953 112.514 114.554 -0.145 0.000 3.044 168 T HA 0.196 4.546 4.350 0.000 0.000 0.260 168 T C 0.573 175.203 174.700 -0.115 0.000 1.019 168 T CA 0.036 62.072 62.100 -0.107 0.000 0.921 168 T CB 0.011 68.838 68.868 -0.068 0.000 1.053 168 T HN 0.575 nan 8.240 nan 0.000 0.533 169 E N 2.068 122.167 120.200 -0.167 0.000 2.415 169 E HA 0.108 4.458 4.350 0.000 0.000 0.262 169 E C 0.006 176.494 176.600 -0.187 0.000 1.038 169 E CA -0.112 56.193 56.400 -0.159 0.000 0.921 169 E CB 1.259 30.861 29.700 -0.164 0.000 0.950 169 E HN 0.379 nan 8.360 nan 0.000 0.438 170 K N 0.620 120.971 120.400 -0.081 0.000 2.313 170 K HA -0.001 4.319 4.320 0.000 0.000 0.197 170 K C 0.765 177.412 176.600 0.079 0.000 1.061 170 K CA 0.019 56.323 56.287 0.027 0.000 0.980 170 K CB 0.220 32.746 32.500 0.044 0.000 0.888 170 K HN 0.641 nan 8.250 nan 0.000 0.502 171 E N 1.905 122.115 120.200 0.016 0.000 2.408 171 E HA -0.009 4.341 4.350 0.000 0.000 0.259 171 E C 1.036 177.687 176.600 0.084 0.000 1.110 171 E CA -0.039 56.395 56.400 0.057 0.000 0.929 171 E CB 1.191 30.913 29.700 0.037 0.000 0.971 171 E HN -0.241 nan 8.360 nan 0.000 0.438 172 V N 1.377 121.371 119.914 0.134 0.000 2.270 172 V HA -0.191 3.929 4.120 0.000 0.000 0.245 172 V C 1.445 177.645 176.094 0.177 0.000 1.043 172 V CA 1.986 64.371 62.300 0.142 0.000 1.014 172 V CB -0.667 31.142 31.823 -0.023 0.000 0.645 172 V HN 0.804 nan 8.190 nan 0.000 0.447 173 E N 0.876 121.209 120.200 0.222 0.000 2.029 173 E HA 0.265 4.616 4.350 0.000 0.000 0.276 173 E C -1.323 175.396 176.600 0.198 0.000 1.163 173 E CA -0.080 56.515 56.400 0.325 0.000 0.909 173 E CB 0.458 30.343 29.700 0.308 0.000 1.046 173 E HN 0.250 nan 8.360 nan 0.000 0.406 174 V N 7.044 127.103 119.914 0.242 0.000 2.398 174 V HA 0.204 4.325 4.120 0.000 0.000 0.282 174 V C -0.153 176.102 176.094 0.268 0.000 1.014 174 V CA -0.889 61.514 62.300 0.171 0.000 0.838 174 V CB 1.017 32.877 31.823 0.062 0.000 1.018 174 V HN 0.648 nan 8.190 nan 0.000 0.432 175 I N 3.809 124.477 120.570 0.164 0.000 2.634 175 I HA 0.702 4.872 4.170 0.000 0.000 0.284 175 I C 0.949 177.182 176.117 0.194 0.000 1.124 175 I CA 0.839 62.230 61.300 0.152 0.000 1.417 175 I CB 0.723 38.745 38.000 0.036 0.000 1.396 175 I HN 0.811 nan 8.210 nan 0.000 0.571 176 G N 3.401 112.345 108.800 0.240 0.000 2.339 176 G HA2 0.451 4.411 3.960 0.000 0.000 0.302 176 G HA3 0.451 4.411 3.960 0.000 0.000 0.302 176 G C -0.564 174.540 174.900 0.339 0.000 1.425 176 G CA -0.256 44.997 45.100 0.255 0.000 0.899 176 G HN 0.889 nan 8.290 nan 0.000 0.619 177 G N -0.908 108.091 108.800 0.331 0.000 3.271 177 G HA2 0.678 4.638 3.960 0.000 0.000 0.174 177 G HA3 0.678 4.638 3.960 0.000 0.000 0.174 177 G C 1.540 176.799 174.900 0.598 0.000 1.385 177 G CA 0.888 46.264 45.100 0.461 0.000 0.979 177 G HN 1.768 nan 8.290 nan 0.000 0.610 178 A N 0.325 123.399 122.820 0.424 0.000 2.168 178 A HA 0.053 4.373 4.320 0.000 0.000 0.215 178 A C 1.833 179.542 177.584 0.208 0.000 1.152 178 A CA 2.025 54.198 52.037 0.226 0.000 0.716 178 A CB -0.502 18.420 19.000 -0.130 0.000 0.794 178 A HN 0.554 nan 8.150 nan 0.000 0.465 179 D N -0.174 120.323 120.400 0.163 0.000 2.269 179 D HA -0.111 4.530 4.640 0.000 0.000 0.208 179 D C 1.396 177.709 176.300 0.022 0.000 0.963 179 D CA 1.120 55.169 54.000 0.082 0.000 0.864 179 D CB -0.178 40.659 40.800 0.062 0.000 0.936 179 D HN 0.478 nan 8.370 nan 0.000 0.505 180 K N -1.554 118.879 120.400 0.054 0.000 2.425 180 K HA 0.142 4.462 4.320 0.000 0.000 0.201 180 K C -0.393 175.980 176.600 -0.379 0.000 1.128 180 K CA 0.015 56.194 56.287 -0.180 0.000 1.000 180 K CB 1.109 33.487 32.500 -0.203 0.000 0.961 180 K HN 0.095 nan 8.250 nan 0.000 0.555 181 Y N -0.486 119.910 120.300 0.161 0.000 2.534 181 Y HA 0.345 4.895 4.550 0.001 0.000 0.345 181 Y C -0.466 175.706 175.900 0.453 0.000 1.031 181 Y CA -1.274 56.969 58.100 0.239 0.000 1.022 181 Y CB 1.559 40.193 38.460 0.290 0.000 1.292 181 Y HN -0.077 nan 8.280 nan 0.000 0.459 182 H N 0.031 119.358 119.070 0.427 0.000 2.489 182 H HA 0.416 4.973 4.556 0.001 0.000 0.343 182 H C -0.644 174.927 175.328 0.405 0.000 1.086 182 H CA -1.826 54.425 56.048 0.338 0.000 1.198 182 H CB 1.812 31.663 29.762 0.149 0.000 1.490 182 H HN 0.593 nan 8.280 nan 0.000 0.504 183 S N 2.122 118.163 115.700 0.567 0.000 2.531 183 S HA 0.455 4.926 4.470 0.000 0.000 0.279 183 S C 0.418 175.166 174.600 0.246 0.000 1.305 183 S CA -0.553 57.883 58.200 0.392 0.000 1.058 183 S CB 0.057 63.501 63.200 0.407 0.000 0.899 183 S HN 0.517 nan 8.310 nan 0.000 0.493 184 V N -0.135 119.920 119.914 0.235 0.000 3.049 184 V HA 0.749 4.869 4.120 0.000 0.000 0.309 184 V C 0.462 176.682 176.094 0.210 0.000 1.148 184 V CA -1.244 61.181 62.300 0.208 0.000 0.990 184 V CB 0.533 32.517 31.823 0.268 0.000 1.039 184 V HN 1.303 nan 8.190 nan 0.000 0.430 185 C N 2.336 121.738 119.300 0.170 0.000 2.560 185 C HA 0.568 5.028 4.460 0.000 0.000 0.334 185 C C 2.031 177.239 174.990 0.363 0.000 1.404 185 C CA 0.221 59.358 59.018 0.198 0.000 2.410 185 C CB 0.508 28.319 27.740 0.118 0.000 2.268 185 C HN 1.242 nan 8.230 nan 0.000 0.673 186 R N -0.235 120.505 120.500 0.400 0.000 2.083 186 R HA -0.076 4.265 4.340 0.000 0.000 0.237 186 R C 2.081 178.560 176.300 0.299 0.000 1.137 186 R CA 1.891 58.191 56.100 0.333 0.000 0.951 186 R CB -0.454 30.034 30.300 0.314 0.000 0.851 186 R HN 0.866 nan 8.270 nan 0.000 0.434 187 L N -0.097 121.270 121.223 0.240 0.000 2.046 187 L HA -0.246 4.095 4.340 0.000 0.000 0.208 187 L C 2.732 179.713 176.870 0.185 0.000 1.077 187 L CA 1.250 56.214 54.840 0.207 0.000 0.747 187 L CB -0.498 41.642 42.059 0.134 0.000 0.896 187 L HN 0.406 nan 8.230 nan 0.000 0.432 188 C N -1.491 117.899 119.300 0.149 0.000 2.450 188 C HA -0.174 4.286 4.460 0.000 0.000 0.279 188 C C 2.721 177.769 174.990 0.098 0.000 1.335 188 C CA 0.025 59.105 59.018 0.104 0.000 1.749 188 C CB -0.777 27.005 27.740 0.070 0.000 1.963 188 C HN 0.496 nan 8.230 nan 0.000 0.501 189 Y N 0.516 120.806 120.300 -0.017 0.000 2.128 189 Y HA -0.175 4.376 4.550 0.000 0.000 0.284 189 Y C 1.626 177.369 175.900 -0.263 0.000 1.154 189 Y CA 1.724 59.710 58.100 -0.190 0.000 1.149 189 Y CB -0.408 37.807 38.460 -0.410 0.000 0.976 189 Y HN 0.351 nan 8.280 nan 0.000 0.505 190 F N 1.070 121.094 119.950 0.122 0.000 2.676 190 F HA 0.152 4.679 4.527 0.001 0.000 0.300 190 F C 0.882 176.678 175.800 -0.007 0.000 1.160 190 F CA -0.249 57.775 58.000 0.040 0.000 1.401 190 F CB -0.213 38.840 39.000 0.088 0.000 1.037 190 F HN -0.155 nan 8.300 nan 0.000 0.522 191 K N 0.000 120.455 120.400 0.092 0.000 2.780 191 K HA 0.000 4.320 4.320 0.000 0.000 0.191 191 K CA 0.000 56.319 56.287 0.053 0.000 0.838 191 K CB 0.000 32.521 32.500 0.034 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543