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 2jfb_1_C DATA FIRST_RESID 12 DATA SEQUENCE KYDGSKLRIG ILHARWNRKI IDALVAGAVK RLQEFGVKEE NIIIETVPGS DATA SEQUENCE FELPYGSKLF VEKQKRLGKP LDAIIPIGVL IKGSTMHFEY ICDSTTHQLM DATA SEQUENCE KLNFELGIPV IFGVLTCLTD EQAEARAGLI EGKMHNHGED WGAAAVEMAT DATA SEQUENCE KFN 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.374 176.600 -0.376 0.000 0.988 12 K CA 0.000 56.069 56.287 -0.363 0.000 0.838 12 K CB 0.000 32.103 32.500 -0.661 0.000 1.064 13 Y N 1.552 121.961 120.300 0.182 0.000 2.360 13 Y HA 0.424 4.975 4.550 0.000 0.000 0.337 13 Y C -0.513 175.512 175.900 0.207 0.000 1.039 13 Y CA -1.105 57.074 58.100 0.130 0.000 1.109 13 Y CB 1.566 40.027 38.460 0.002 0.000 1.201 13 Y HN -0.074 nan 8.280 nan 0.000 0.458 14 D N 1.486 122.035 120.400 0.248 0.000 2.381 14 D HA 0.292 4.933 4.640 0.000 0.000 0.235 14 D C 0.459 176.843 176.300 0.141 0.000 1.068 14 D CA -0.320 53.790 54.000 0.183 0.000 0.832 14 D CB 1.772 42.634 40.800 0.104 0.000 1.101 14 D HN 0.871 nan 8.370 nan 0.000 0.515 15 G N 1.419 110.316 108.800 0.161 0.000 3.159 15 G HA2 -0.066 3.894 3.960 0.000 0.000 0.232 15 G HA3 -0.066 3.894 3.960 0.000 0.000 0.232 15 G C 1.321 176.268 174.900 0.078 0.000 1.116 15 G CA 0.387 45.548 45.100 0.101 0.000 0.767 15 G HN 0.475 nan 8.290 nan 0.000 0.547 16 S N 0.868 116.615 115.700 0.078 0.000 2.400 16 S HA -0.077 4.393 4.470 0.000 0.000 0.232 16 S C 1.859 176.482 174.600 0.039 0.000 1.025 16 S CA 1.057 59.291 58.200 0.056 0.000 0.993 16 S CB -0.123 63.107 63.200 0.050 0.000 0.808 16 S HN 0.354 nan 8.310 nan 0.000 0.478 17 K N 0.414 120.834 120.400 0.033 0.000 2.393 17 K HA 0.331 4.651 4.320 0.000 0.000 0.193 17 K C -0.040 176.568 176.600 0.013 0.000 1.026 17 K CA -0.051 56.249 56.287 0.021 0.000 1.064 17 K CB -0.033 32.478 32.500 0.018 0.000 0.833 17 K HN 0.402 nan 8.250 nan 0.000 0.521 18 L N 1.023 122.255 121.223 0.015 0.000 2.357 18 L HA 0.341 4.682 4.340 0.000 0.000 0.273 18 L C 0.151 177.023 176.870 0.003 0.000 1.080 18 L CA -0.753 54.088 54.840 0.002 0.000 0.803 18 L CB 1.025 43.081 42.059 -0.006 0.000 1.174 18 L HN -0.045 nan 8.230 nan 0.000 0.443 19 R N 3.040 123.533 120.500 -0.012 0.000 2.343 19 R HA 0.532 4.872 4.340 0.000 0.000 0.320 19 R C -1.246 175.038 176.300 -0.026 0.000 0.956 19 R CA -0.619 55.473 56.100 -0.013 0.000 0.836 19 R CB 0.898 31.183 30.300 -0.025 0.000 1.151 19 R HN 0.442 nan 8.270 nan 0.000 0.450 20 I N 3.606 124.174 120.570 -0.002 0.000 2.378 20 I HA 0.350 4.521 4.170 0.000 0.000 0.291 20 I C 0.638 176.774 176.117 0.032 0.000 0.992 20 I CA -0.635 60.666 61.300 0.002 0.000 1.154 20 I CB 1.404 39.419 38.000 0.024 0.000 1.315 20 I HN 0.731 nan 8.210 nan 0.000 0.448 21 G N 6.719 115.523 108.800 0.007 0.000 2.348 21 G HA2 0.701 4.661 3.960 0.000 0.000 0.312 21 G HA3 0.701 4.661 3.960 0.000 0.000 0.312 21 G C -0.615 174.421 174.900 0.227 0.000 1.126 21 G CA -0.375 44.799 45.100 0.122 0.000 0.865 21 G HN 0.502 nan 8.290 nan 0.000 0.474 22 I N 2.068 122.827 120.570 0.314 0.000 2.382 22 I HA 0.251 4.421 4.170 0.000 0.000 0.286 22 I C -0.838 175.417 176.117 0.231 0.000 1.002 22 I CA -0.678 60.768 61.300 0.244 0.000 1.135 22 I CB 1.973 40.097 38.000 0.207 0.000 1.288 22 I HN 0.220 nan 8.210 nan 0.000 0.448 23 L N 8.467 129.798 121.223 0.180 0.000 2.298 23 L HA 0.501 4.841 4.340 0.000 0.000 0.284 23 L C -0.639 176.268 176.870 0.061 0.000 1.013 23 L CA 0.011 54.870 54.840 0.033 0.000 0.824 23 L CB 0.536 42.632 42.059 0.062 0.000 1.221 23 L HN 0.635 nan 8.230 nan 0.000 0.418 24 H N 3.627 122.692 119.070 -0.007 0.000 2.622 24 H HA 0.909 5.465 4.556 0.000 0.000 0.363 24 H C -0.456 174.889 175.328 0.029 0.000 1.151 24 H CA -0.509 55.551 56.048 0.020 0.000 1.184 24 H CB 1.111 30.901 29.762 0.048 0.000 1.643 24 H HN 0.752 nan 8.280 nan 0.000 0.531 25 A N 2.279 125.198 122.820 0.164 0.000 2.310 25 A HA 0.323 4.643 4.320 0.000 0.000 0.260 25 A C 0.844 178.595 177.584 0.280 0.000 1.112 25 A CA -0.570 51.565 52.037 0.163 0.000 0.804 25 A CB 0.337 19.435 19.000 0.164 0.000 1.081 25 A HN 0.947 nan 8.150 nan 0.000 0.499 26 R N -1.030 119.646 120.500 0.294 0.000 2.373 26 R HA 0.059 4.399 4.340 0.000 0.000 0.221 26 R C -0.201 176.270 176.300 0.285 0.000 0.893 26 R CA -0.380 55.885 56.100 0.276 0.000 1.049 26 R CB 0.255 30.672 30.300 0.195 0.000 1.119 26 R HN 0.802 nan 8.270 nan 0.000 0.535 27 W N 3.465 124.812 121.300 0.078 0.000 2.193 27 W HA -0.032 4.628 4.660 0.000 0.000 0.338 27 W C 0.141 176.703 176.519 0.072 0.000 1.310 27 W CA 0.515 57.903 57.345 0.072 0.000 1.243 27 W CB 0.365 29.876 29.460 0.085 0.000 1.165 27 W HN 0.277 nan 8.180 nan 0.000 0.566 28 N N 2.171 120.965 118.700 0.156 0.000 2.714 28 N HA -0.249 4.491 4.740 0.000 0.000 0.253 28 N C 0.936 176.496 175.510 0.084 0.000 1.024 28 N CA 0.932 54.046 53.050 0.107 0.000 0.726 28 N CB -0.899 37.678 38.487 0.150 0.000 0.908 28 N HN 0.371 nan 8.380 nan 0.000 0.542 29 R N 1.704 122.235 120.500 0.051 0.000 2.096 29 R HA -0.038 4.302 4.340 0.000 0.000 0.235 29 R C 2.092 178.404 176.300 0.019 0.000 1.127 29 R CA 1.991 58.121 56.100 0.050 0.000 0.968 29 R CB -0.147 30.172 30.300 0.032 0.000 0.861 29 R HN 0.521 nan 8.270 nan 0.000 0.440 30 K N 0.018 120.422 120.400 0.007 0.000 2.032 30 K HA -0.145 4.175 4.320 0.000 0.000 0.209 30 K C 1.927 178.524 176.600 -0.006 0.000 1.048 30 K CA 1.998 58.282 56.287 -0.005 0.000 0.927 30 K CB -0.208 32.287 32.500 -0.008 0.000 0.712 30 K HN 0.240 nan 8.250 nan 0.000 0.441 31 I N 1.146 121.720 120.570 0.007 0.000 2.252 31 I HA -0.262 3.908 4.170 0.000 0.000 0.245 31 I C 2.266 178.389 176.117 0.009 0.000 1.102 31 I CA 0.534 61.838 61.300 0.007 0.000 1.385 31 I CB -0.209 37.804 38.000 0.023 0.000 1.064 31 I HN 0.189 nan 8.210 nan 0.000 0.414 32 I N 0.956 121.541 120.570 0.026 0.000 2.163 32 I HA -0.321 3.850 4.170 0.000 0.000 0.243 32 I C 2.184 178.249 176.117 -0.087 0.000 1.085 32 I CA 1.856 63.161 61.300 0.008 0.000 1.347 32 I CB -1.217 36.812 38.000 0.048 0.000 1.044 32 I HN 0.267 nan 8.210 nan 0.000 0.408 33 D N 0.987 121.331 120.400 -0.094 0.000 2.123 33 D HA -0.149 4.492 4.640 0.000 0.000 0.196 33 D C 2.244 178.499 176.300 -0.075 0.000 0.992 33 D CA 1.682 55.614 54.000 -0.113 0.000 0.833 33 D CB -0.124 40.637 40.800 -0.064 0.000 0.954 33 D HN 0.338 nan 8.370 nan 0.000 0.455 34 A N 0.190 122.980 122.820 -0.049 0.000 1.933 34 A HA -0.111 4.209 4.320 0.000 0.000 0.218 34 A C 2.365 179.919 177.584 -0.051 0.000 1.175 34 A CA 0.914 52.925 52.037 -0.044 0.000 0.628 34 A CB -0.651 18.324 19.000 -0.041 0.000 0.814 34 A HN 0.221 nan 8.150 nan 0.000 0.444 35 L N -0.854 120.344 121.223 -0.042 0.000 2.072 35 L HA -0.120 4.221 4.340 0.000 0.000 0.205 35 L C 2.530 179.407 176.870 0.012 0.000 1.079 35 L CA 0.866 55.685 54.840 -0.036 0.000 0.752 35 L CB -0.542 41.560 42.059 0.070 0.000 0.906 35 L HN 0.225 nan 8.230 nan 0.000 0.436 36 V N 0.270 120.182 119.914 -0.003 0.000 2.287 36 V HA -0.335 3.785 4.120 0.000 0.000 0.248 36 V C 2.794 178.895 176.094 0.011 0.000 1.053 36 V CA 1.936 64.236 62.300 -0.001 0.000 1.027 36 V CB -0.977 30.760 31.823 -0.142 0.000 0.646 36 V HN 0.494 nan 8.190 nan 0.000 0.447 37 A N 0.443 123.254 122.820 -0.016 0.000 1.908 37 A HA -0.152 4.168 4.320 0.000 0.000 0.218 37 A C 2.423 180.011 177.584 0.006 0.000 1.181 37 A CA 2.168 54.203 52.037 -0.004 0.000 0.627 37 A CB -1.302 17.690 19.000 -0.015 0.000 0.818 37 A HN 0.551 nan 8.150 nan 0.000 0.445 38 G N -0.650 108.144 108.800 -0.010 0.000 2.421 38 G HA2 -0.000 3.960 3.960 0.000 0.000 0.216 38 G HA3 -0.000 3.960 3.960 0.000 0.000 0.216 38 G C 1.778 176.689 174.900 0.019 0.000 1.171 38 G CA 1.533 46.625 45.100 -0.014 0.000 0.775 38 G HN 0.834 nan 8.290 nan 0.000 0.543 39 A N 0.095 122.940 122.820 0.043 0.000 1.902 39 A HA 0.045 4.365 4.320 0.000 0.000 0.217 39 A C 2.622 180.268 177.584 0.103 0.000 1.181 39 A CA 1.912 54.012 52.037 0.104 0.000 0.623 39 A CB -0.725 18.383 19.000 0.179 0.000 0.818 39 A HN 0.267 nan 8.150 nan 0.000 0.443 40 V N 0.341 120.304 119.914 0.083 0.000 2.295 40 V HA -0.293 3.827 4.120 0.000 0.000 0.246 40 V C 2.567 178.705 176.094 0.073 0.000 1.049 40 V CA 2.434 64.780 62.300 0.077 0.000 1.024 40 V CB -0.649 31.209 31.823 0.060 0.000 0.648 40 V HN 0.685 nan 8.190 nan 0.000 0.447 41 K N -0.012 120.422 120.400 0.056 0.000 2.009 41 K HA -0.279 4.042 4.320 0.000 0.000 0.210 41 K C 2.375 179.017 176.600 0.070 0.000 1.049 41 K CA 2.076 58.392 56.287 0.047 0.000 0.929 41 K CB -0.141 32.376 32.500 0.027 0.000 0.714 41 K HN 0.197 nan 8.250 nan 0.000 0.440 42 R N 0.468 121.028 120.500 0.099 0.000 2.092 42 R HA -0.063 4.278 4.340 0.000 0.000 0.231 42 R C 2.197 178.667 176.300 0.284 0.000 1.119 42 R CA 0.908 57.111 56.100 0.172 0.000 0.970 42 R CB -0.538 29.883 30.300 0.202 0.000 0.864 42 R HN 0.153 nan 8.270 nan 0.000 0.440 43 L N 0.911 122.262 121.223 0.214 0.000 2.013 43 L HA -0.211 4.129 4.340 0.000 0.000 0.212 43 L C 2.164 179.145 176.870 0.185 0.000 1.073 43 L CA 1.875 56.836 54.840 0.201 0.000 0.753 43 L CB -0.882 41.253 42.059 0.127 0.000 0.890 43 L HN 0.315 nan 8.230 nan 0.000 0.432 44 Q N -0.959 118.914 119.800 0.121 0.000 2.124 44 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 44 Q C 2.055 178.093 176.000 0.063 0.000 0.977 44 Q CA 1.658 57.510 55.803 0.081 0.000 0.850 44 Q CB -0.139 28.630 28.738 0.052 0.000 0.901 44 Q HN 0.580 nan 8.270 nan 0.000 0.429 45 E N -0.256 119.968 120.200 0.040 0.000 2.204 45 E HA -0.123 4.228 4.350 0.000 0.000 0.194 45 E C 1.014 177.528 176.600 -0.144 0.000 0.989 45 E CA 0.598 56.955 56.400 -0.072 0.000 0.824 45 E CB 0.053 29.668 29.700 -0.142 0.000 0.756 45 E HN 0.308 nan 8.360 nan 0.000 0.477 46 F N -0.413 119.559 119.950 0.037 0.000 2.797 46 F HA 0.179 4.707 4.527 0.000 0.000 0.302 46 F C 1.564 177.388 175.800 0.039 0.000 1.130 46 F CA 0.478 58.506 58.000 0.048 0.000 1.387 46 F CB 0.902 39.940 39.000 0.064 0.000 1.107 46 F HN 0.078 nan 8.300 nan 0.000 0.577 47 G N 0.086 108.979 108.800 0.155 0.000 2.175 47 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 47 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 47 G C 0.130 175.088 174.900 0.096 0.000 0.982 47 G CA 0.004 45.166 45.100 0.102 0.000 0.641 47 G HN 0.073 nan 8.290 nan 0.000 0.527 48 V N 1.890 121.874 119.914 0.117 0.000 2.540 48 V HA 0.187 4.307 4.120 0.000 0.000 0.297 48 V C 1.204 177.338 176.094 0.066 0.000 1.024 48 V CA 0.370 62.721 62.300 0.086 0.000 1.105 48 V CB 0.763 32.639 31.823 0.089 0.000 0.938 48 V HN 0.391 nan 8.190 nan 0.000 0.482 49 K N 4.132 124.562 120.400 0.051 0.000 2.319 49 K HA 0.128 4.449 4.320 0.000 0.000 0.265 49 K C 1.047 177.673 176.600 0.044 0.000 1.000 49 K CA -0.494 55.818 56.287 0.042 0.000 0.943 49 K CB 0.767 33.287 32.500 0.034 0.000 0.950 49 K HN 0.547 nan 8.250 nan 0.000 0.485 50 E N 2.090 122.314 120.200 0.040 0.000 2.077 50 E HA -0.207 4.143 4.350 0.000 0.000 0.193 50 E C 1.634 178.259 176.600 0.043 0.000 0.989 50 E CA 1.316 57.742 56.400 0.042 0.000 0.800 50 E CB 0.087 29.808 29.700 0.035 0.000 0.746 50 E HN 0.649 nan 8.360 nan 0.000 0.452 51 E N 0.465 120.687 120.200 0.037 0.000 2.338 51 E HA -0.146 4.205 4.350 0.000 0.000 0.197 51 E C 0.786 177.410 176.600 0.040 0.000 1.007 51 E CA 0.727 57.149 56.400 0.037 0.000 0.849 51 E CB -0.187 29.531 29.700 0.029 0.000 0.774 51 E HN 0.101 nan 8.360 nan 0.000 0.506 52 N N 0.569 119.293 118.700 0.040 0.000 2.236 52 N HA 0.213 4.953 4.740 0.000 0.000 0.196 52 N C -0.108 175.431 175.510 0.048 0.000 1.114 52 N CA 0.046 53.118 53.050 0.037 0.000 0.859 52 N CB 0.738 39.242 38.487 0.029 0.000 0.982 52 N HN 0.227 nan 8.380 nan 0.000 0.493 53 I N 2.331 122.938 120.570 0.062 0.000 2.306 53 I HA 0.243 4.413 4.170 0.000 0.000 0.288 53 I C -0.445 175.734 176.117 0.104 0.000 1.036 53 I CA -0.407 60.941 61.300 0.081 0.000 1.221 53 I CB 0.855 38.903 38.000 0.080 0.000 1.385 53 I HN -0.260 nan 8.210 nan 0.000 0.472 54 I N 7.614 128.269 120.570 0.143 0.000 2.339 54 I HA 0.440 4.610 4.170 0.000 0.000 0.290 54 I C 0.005 176.283 176.117 0.268 0.000 0.994 54 I CA -0.490 60.938 61.300 0.214 0.000 1.191 54 I CB 1.169 39.344 38.000 0.292 0.000 1.343 54 I HN 0.432 nan 8.210 nan 0.000 0.458 55 I N 5.299 125.964 120.570 0.159 0.000 2.378 55 I HA 0.424 4.595 4.170 0.000 0.000 0.291 55 I C -0.122 175.949 176.117 -0.076 0.000 0.992 55 I CA -0.473 60.887 61.300 0.100 0.000 1.154 55 I CB 2.014 40.095 38.000 0.135 0.000 1.315 55 I HN 0.492 nan 8.210 nan 0.000 0.448 56 E N 3.845 123.877 120.200 -0.280 0.000 2.367 56 E HA 0.574 4.924 4.350 0.000 0.000 0.273 56 E C -0.943 175.365 176.600 -0.488 0.000 0.903 56 E CA -0.581 55.533 56.400 -0.477 0.000 0.764 56 E CB 1.973 31.096 29.700 -0.961 0.000 1.252 56 E HN 0.626 nan 8.360 nan 0.000 0.446 57 T N -0.546 113.743 114.554 -0.443 0.000 2.940 57 T HA 0.809 5.159 4.350 0.000 0.000 0.288 57 T C -0.163 174.378 174.700 -0.266 0.000 1.033 57 T CA -0.339 61.475 62.100 -0.478 0.000 1.033 57 T CB 1.025 69.646 68.868 -0.411 0.000 1.079 57 T HN 0.589 nan 8.240 nan 0.000 0.496 58 V N -1.036 118.771 119.914 -0.178 0.000 3.102 58 V HA 0.630 4.750 4.120 0.000 0.000 0.312 58 V C -2.417 173.692 176.094 0.026 0.000 1.135 58 V CA -2.556 59.707 62.300 -0.062 0.000 1.022 58 V CB 1.261 33.059 31.823 -0.041 0.000 1.056 58 V HN 0.585 nan 8.190 nan 0.000 0.436 59 P HA 0.150 nan 4.420 nan 0.000 0.212 59 P C 0.634 178.050 177.300 0.194 0.000 1.180 59 P CA 1.942 65.157 63.100 0.192 0.000 0.906 59 P CB 0.001 31.798 31.700 0.161 0.000 0.782 60 G N -2.404 106.389 108.800 -0.012 0.000 2.816 60 G HA2 0.345 4.306 3.960 0.000 0.000 0.288 60 G HA3 0.345 4.306 3.960 0.000 0.000 0.288 60 G C 0.618 175.503 174.900 -0.025 0.000 1.334 60 G CA -0.171 44.847 45.100 -0.136 0.000 0.978 60 G HN -0.143 nan 8.290 nan 0.000 0.493 61 S N -0.662 115.024 115.700 -0.024 0.000 2.419 61 S HA -0.102 4.369 4.470 0.000 0.000 0.233 61 S C 1.789 176.404 174.600 0.026 0.000 1.016 61 S CA 0.987 59.190 58.200 0.006 0.000 0.974 61 S CB -0.329 62.873 63.200 0.002 0.000 0.786 61 S HN 0.457 nan 8.310 nan 0.000 0.492 62 F N 2.223 122.120 119.950 -0.088 0.000 2.269 62 F HA -0.089 4.438 4.527 0.000 0.000 0.301 62 F C 1.831 177.618 175.800 -0.021 0.000 1.082 62 F CA 1.166 59.130 58.000 -0.060 0.000 1.360 62 F CB 0.008 38.961 39.000 -0.078 0.000 1.041 62 F HN 0.111 nan 8.300 nan 0.000 0.512 63 E N 0.015 120.288 120.200 0.121 0.000 2.489 63 E HA 0.008 4.358 4.350 0.000 0.000 0.193 63 E C 2.109 178.724 176.600 0.024 0.000 1.057 63 E CA 0.143 56.596 56.400 0.090 0.000 0.866 63 E CB -0.184 29.574 29.700 0.095 0.000 0.916 63 E HN 0.425 nan 8.360 nan 0.000 0.500 64 L N 0.799 122.013 121.223 -0.014 0.000 1.989 64 L HA -0.143 4.197 4.340 0.000 0.000 0.211 64 L C -0.666 176.196 176.870 -0.013 0.000 1.071 64 L CA 1.535 56.362 54.840 -0.021 0.000 0.749 64 L CB -1.324 40.712 42.059 -0.039 0.000 0.890 64 L HN 0.174 nan 8.230 nan 0.000 0.431 65 P HA -0.231 nan 4.420 nan 0.000 0.213 65 P C 1.371 178.713 177.300 0.071 0.000 1.170 65 P CA 1.468 64.563 63.100 -0.008 0.000 0.898 65 P CB -0.132 31.526 31.700 -0.070 0.000 0.787 66 Y N 0.623 120.883 120.300 -0.068 0.000 2.242 66 Y HA -0.013 4.537 4.550 0.000 0.000 0.291 66 Y C 2.462 178.365 175.900 0.005 0.000 1.137 66 Y CA 1.621 59.705 58.100 -0.028 0.000 1.181 66 Y CB -1.240 37.205 38.460 -0.025 0.000 0.989 66 Y HN -0.139 nan 8.280 nan 0.000 0.527 67 G N -1.051 107.738 108.800 -0.018 0.000 2.440 67 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 67 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 67 G C 1.907 176.798 174.900 -0.015 0.000 1.154 67 G CA 1.235 46.292 45.100 -0.072 0.000 0.767 67 G HN 0.437 nan 8.290 nan 0.000 0.552 68 S N 0.003 115.720 115.700 0.029 0.000 2.368 68 S HA -0.071 4.399 4.470 0.000 0.000 0.225 68 S C 2.135 176.753 174.600 0.030 0.000 1.030 68 S CA 1.400 59.650 58.200 0.084 0.000 0.999 68 S CB -0.194 63.035 63.200 0.048 0.000 0.844 68 S HN 0.493 nan 8.310 nan 0.000 0.459 69 K N 1.100 121.482 120.400 -0.029 0.000 2.026 69 K HA -0.028 4.292 4.320 0.000 0.000 0.208 69 K C 2.024 178.559 176.600 -0.107 0.000 1.048 69 K CA 1.098 57.351 56.287 -0.057 0.000 0.929 69 K CB -0.289 32.203 32.500 -0.014 0.000 0.713 69 K HN 0.297 nan 8.250 nan 0.000 0.439 70 L N 0.299 121.388 121.223 -0.223 0.000 2.083 70 L HA -0.169 4.172 4.340 0.000 0.000 0.209 70 L C 2.501 179.375 176.870 0.007 0.000 1.083 70 L CA 0.743 55.471 54.840 -0.186 0.000 0.752 70 L CB -0.480 41.387 42.059 -0.320 0.000 0.899 70 L HN 0.202 nan 8.230 nan 0.000 0.433 71 F N 0.491 120.361 119.950 -0.134 0.000 2.113 71 F HA -0.140 4.387 4.527 0.000 0.000 0.297 71 F C 2.272 178.033 175.800 -0.065 0.000 1.103 71 F CA 1.237 59.185 58.000 -0.086 0.000 1.248 71 F CB -0.580 38.376 39.000 -0.074 0.000 0.999 71 F HN -0.244 nan 8.300 nan 0.000 0.475 72 V N 0.669 120.499 119.914 -0.141 0.000 2.343 72 V HA -0.251 3.869 4.120 0.000 0.000 0.247 72 V C 2.497 178.513 176.094 -0.130 0.000 1.051 72 V CA 2.144 64.307 62.300 -0.228 0.000 1.036 72 V CB -0.605 31.124 31.823 -0.156 0.000 0.654 72 V HN 0.268 nan 8.190 nan 0.000 0.451 73 E N 0.045 120.203 120.200 -0.069 0.000 2.072 73 E HA -0.245 4.106 4.350 0.000 0.000 0.191 73 E C 2.252 178.836 176.600 -0.027 0.000 0.985 73 E CA 1.201 57.575 56.400 -0.043 0.000 0.801 73 E CB -0.193 29.487 29.700 -0.034 0.000 0.750 73 E HN 0.565 nan 8.360 nan 0.000 0.452 74 K N 0.650 121.049 120.400 -0.002 0.000 2.057 74 K HA -0.169 4.151 4.320 0.000 0.000 0.207 74 K C 2.116 178.724 176.600 0.012 0.000 1.049 74 K CA 1.048 57.350 56.287 0.026 0.000 0.931 74 K CB 0.171 32.721 32.500 0.083 0.000 0.714 74 K HN -0.038 nan 8.250 nan 0.000 0.440 75 Q N 0.894 120.678 119.800 -0.026 0.000 2.124 75 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 75 Q C 1.933 177.901 176.000 -0.054 0.000 0.977 75 Q CA 1.401 57.167 55.803 -0.062 0.000 0.850 75 Q CB -0.065 28.558 28.738 -0.192 0.000 0.901 75 Q HN 0.352 nan 8.270 nan 0.000 0.429 76 K N 0.359 120.723 120.400 -0.059 0.000 2.009 76 K HA -0.108 4.212 4.320 0.000 0.000 0.210 76 K C 2.191 178.778 176.600 -0.023 0.000 1.049 76 K CA 1.017 57.279 56.287 -0.042 0.000 0.929 76 K CB -0.133 32.342 32.500 -0.041 0.000 0.714 76 K HN 0.089 nan 8.250 nan 0.000 0.440 77 R N 0.354 120.845 120.500 -0.015 0.000 2.159 77 R HA -0.104 4.236 4.340 0.000 0.000 0.237 77 R C 1.829 178.129 176.300 -0.001 0.000 1.131 77 R CA 0.840 56.937 56.100 -0.005 0.000 0.982 77 R CB -0.137 30.163 30.300 0.000 0.000 0.868 77 R HN 0.058 nan 8.270 nan 0.000 0.453 78 L N -0.748 120.475 121.223 0.000 0.000 2.554 78 L HA 0.140 4.480 4.340 0.000 0.000 0.226 78 L C 1.351 178.221 176.870 0.000 0.000 1.137 78 L CA 1.275 56.118 54.840 0.005 0.000 0.863 78 L CB -0.197 41.871 42.059 0.015 0.000 0.985 78 L HN 0.439 nan 8.230 nan 0.000 0.451 79 G N -0.672 108.124 108.800 -0.007 0.000 2.143 79 G HA2 -0.277 3.684 3.960 0.000 0.000 0.248 79 G HA3 -0.277 3.684 3.960 0.000 0.000 0.248 79 G C 0.554 175.446 174.900 -0.012 0.000 0.991 79 G CA 0.100 45.195 45.100 -0.009 0.000 0.689 79 G HN 0.247 nan 8.290 nan 0.000 0.522 80 K N 0.940 121.329 120.400 -0.018 0.000 2.800 80 K HA 0.301 4.621 4.320 0.000 0.000 0.185 80 K C -2.606 173.964 176.600 -0.050 0.000 1.082 80 K CA -1.499 54.774 56.287 -0.022 0.000 0.978 80 K CB 2.219 34.714 32.500 -0.007 0.000 1.364 80 K HN 0.321 nan 8.250 nan 0.000 0.592 81 P HA 0.157 nan 4.420 nan 0.000 0.274 81 P C -0.089 177.150 177.300 -0.102 0.000 1.231 81 P CA -0.344 62.706 63.100 -0.083 0.000 0.790 81 P CB 1.053 32.716 31.700 -0.061 0.000 0.951 82 L N 2.370 123.503 121.223 -0.150 0.000 2.312 82 L HA 0.241 4.581 4.340 0.000 0.000 0.281 82 L C 1.438 178.240 176.870 -0.114 0.000 1.070 82 L CA -0.264 54.480 54.840 -0.159 0.000 0.805 82 L CB 0.682 42.579 42.059 -0.269 0.000 1.174 82 L HN 0.300 nan 8.230 nan 0.000 0.434 83 D N 1.923 122.271 120.400 -0.086 0.000 2.305 83 D HA 0.166 4.806 4.640 0.000 0.000 0.206 83 D C 0.385 176.641 176.300 -0.074 0.000 0.974 83 D CA 0.610 54.570 54.000 -0.068 0.000 0.871 83 D CB 0.917 41.688 40.800 -0.048 0.000 0.947 83 D HN 0.588 nan 8.370 nan 0.000 0.516 84 A N 0.183 122.954 122.820 -0.081 0.000 2.610 84 A HA 0.651 4.971 4.320 0.000 0.000 0.291 84 A C -1.705 175.834 177.584 -0.075 0.000 1.086 84 A CA -0.594 51.397 52.037 -0.077 0.000 0.677 84 A CB 1.657 20.618 19.000 -0.066 0.000 1.278 84 A HN 0.062 nan 8.150 nan 0.000 0.414 85 I N 0.529 121.063 120.570 -0.060 0.000 2.686 85 I HA 0.618 4.788 4.170 0.000 0.000 0.295 85 I C -1.621 174.493 176.117 -0.005 0.000 1.114 85 I CA -1.098 60.186 61.300 -0.027 0.000 1.038 85 I CB 1.736 39.712 38.000 -0.040 0.000 1.238 85 I HN 0.553 nan 8.210 nan 0.000 0.420 86 I N 8.661 129.254 120.570 0.038 0.000 2.460 86 I HA 0.346 4.516 4.170 0.000 0.000 0.277 86 I C -2.420 173.701 176.117 0.007 0.000 1.057 86 I CA -1.848 59.459 61.300 0.013 0.000 1.179 86 I CB 1.007 39.058 38.000 0.085 0.000 1.329 86 I HN 0.270 nan 8.210 nan 0.000 0.478 87 P HA 0.299 nan 4.420 nan 0.000 0.276 87 P C -0.533 176.664 177.300 -0.171 0.000 1.243 87 P CA 0.111 63.170 63.100 -0.069 0.000 0.768 87 P CB 0.691 32.342 31.700 -0.081 0.000 0.856 88 I N 3.045 123.581 120.570 -0.056 0.000 2.418 88 I HA 0.631 4.802 4.170 0.000 0.000 0.287 88 I C 0.567 176.690 176.117 0.010 0.000 1.008 88 I CA -0.239 61.034 61.300 -0.045 0.000 1.104 88 I CB 2.129 40.221 38.000 0.153 0.000 1.264 88 I HN 0.380 nan 8.210 nan 0.000 0.438 89 G N 4.790 113.554 108.800 -0.061 0.000 2.660 89 G HA2 0.686 4.647 3.960 0.000 0.000 0.294 89 G HA3 0.686 4.647 3.960 0.000 0.000 0.294 89 G C -1.735 173.189 174.900 0.040 0.000 1.369 89 G CA -0.448 44.658 45.100 0.010 0.000 0.912 89 G HN 0.265 nan 8.290 nan 0.000 0.479 90 V N 1.262 121.241 119.914 0.109 0.000 2.483 90 V HA 0.526 4.646 4.120 0.000 0.000 0.297 90 V C -0.499 175.704 176.094 0.182 0.000 1.027 90 V CA -0.502 61.880 62.300 0.137 0.000 0.855 90 V CB 1.321 33.229 31.823 0.141 0.000 0.995 90 V HN 0.594 nan 8.190 nan 0.000 0.424 91 L N 6.002 127.356 121.223 0.219 0.000 2.356 91 L HA 0.624 4.964 4.340 0.000 0.000 0.277 91 L C -0.808 176.332 176.870 0.450 0.000 0.996 91 L CA -0.469 54.576 54.840 0.342 0.000 0.822 91 L CB 1.902 44.134 42.059 0.288 0.000 1.256 91 L HN 0.391 nan 8.230 nan 0.000 0.413 92 I N 2.568 123.317 120.570 0.299 0.000 2.377 92 I HA 0.287 4.457 4.170 0.000 0.000 0.293 92 I C 0.195 176.172 176.117 -0.233 0.000 0.987 92 I CA -1.052 60.260 61.300 0.020 0.000 1.185 92 I CB 1.541 39.559 38.000 0.029 0.000 1.341 92 I HN 0.481 nan 8.210 nan 0.000 0.455 93 K N 4.292 124.159 120.400 -0.888 0.000 2.436 93 K HA 0.334 4.655 4.320 0.000 0.000 0.282 93 K C 0.345 176.785 176.600 -0.266 0.000 1.044 93 K CA 0.249 56.000 56.287 -0.893 0.000 1.028 93 K CB 0.419 32.344 32.500 -0.959 0.000 0.919 93 K HN 0.829 nan 8.250 nan 0.000 0.474 94 G N 1.581 110.339 108.800 -0.070 0.000 2.945 94 G HA2 0.103 4.063 3.960 0.000 0.000 0.156 94 G HA3 0.103 4.063 3.960 0.000 0.000 0.156 94 G C 0.176 175.083 174.900 0.012 0.000 1.375 94 G CA -0.282 44.821 45.100 0.005 0.000 1.039 94 G HN 0.580 nan 8.290 nan 0.000 0.586 95 S N -0.730 114.994 115.700 0.040 0.000 2.456 95 S HA 0.119 4.589 4.470 0.000 0.000 0.224 95 S C 1.500 176.139 174.600 0.064 0.000 1.035 95 S CA 0.946 59.169 58.200 0.039 0.000 0.940 95 S CB -0.059 63.160 63.200 0.031 0.000 0.799 95 S HN 0.907 nan 8.310 nan 0.000 0.508 96 T N -0.252 114.360 114.554 0.096 0.000 2.867 96 T HA 0.367 4.717 4.350 0.000 0.000 0.286 96 T C 0.769 175.575 174.700 0.176 0.000 1.022 96 T CA -0.579 61.598 62.100 0.129 0.000 0.933 96 T CB 0.349 69.300 68.868 0.137 0.000 1.280 96 T HN -0.121 nan 8.240 nan 0.000 0.566 97 M N 0.517 120.245 119.600 0.214 0.000 2.505 97 M HA 0.115 4.595 4.480 0.000 0.000 0.230 97 M C 1.683 178.170 176.300 0.311 0.000 1.153 97 M CA 0.160 55.601 55.300 0.234 0.000 0.997 97 M CB -1.732 31.037 32.600 0.281 0.000 1.606 97 M HN 0.810 nan 8.290 nan 0.000 0.481 98 H N 0.137 119.341 119.070 0.222 0.000 2.352 98 H HA -0.225 4.331 4.556 0.000 0.000 0.299 98 H C 1.819 177.265 175.328 0.197 0.000 1.097 98 H CA 1.949 58.119 56.048 0.203 0.000 1.311 98 H CB -0.140 29.704 29.762 0.137 0.000 1.377 98 H HN 0.360 nan 8.280 nan 0.000 0.504 99 F N 1.930 121.943 119.950 0.106 0.000 2.065 99 F HA -0.216 4.312 4.527 0.000 0.000 0.298 99 F C 2.324 178.092 175.800 -0.054 0.000 1.112 99 F CA 2.111 60.130 58.000 0.032 0.000 1.212 99 F CB -0.311 38.728 39.000 0.065 0.000 0.975 99 F HN 0.142 nan 8.300 nan 0.000 0.476 100 E N -0.713 119.411 120.200 -0.126 0.000 2.085 100 E HA -0.228 4.122 4.350 0.000 0.000 0.194 100 E C 1.960 178.295 176.600 -0.441 0.000 0.994 100 E CA 2.089 58.261 56.400 -0.380 0.000 0.801 100 E CB -0.543 28.891 29.700 -0.443 0.000 0.743 100 E HN 0.600 nan 8.360 nan 0.000 0.453 101 Y N -0.535 119.699 120.300 -0.110 0.000 2.365 101 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 101 Y C 1.907 177.746 175.900 -0.102 0.000 1.119 101 Y CA 0.242 58.289 58.100 -0.089 0.000 1.203 101 Y CB -0.005 38.419 38.460 -0.060 0.000 1.026 101 Y HN 0.052 nan 8.280 nan 0.000 0.549 102 I N -1.089 119.428 120.570 -0.088 0.000 2.163 102 I HA -0.280 3.890 4.170 0.000 0.000 0.240 102 I C 2.353 178.424 176.117 -0.077 0.000 1.081 102 I CA 0.955 62.215 61.300 -0.066 0.000 1.353 102 I CB -1.519 36.355 38.000 -0.210 0.000 1.054 102 I HN 0.249 nan 8.210 nan 0.000 0.407 103 C N 0.849 120.009 119.300 -0.233 0.000 2.393 103 C HA -0.236 4.224 4.460 0.000 0.000 0.276 103 C C 2.675 177.610 174.990 -0.091 0.000 1.215 103 C CA 1.277 60.161 59.018 -0.224 0.000 1.743 103 C CB -0.983 26.463 27.740 -0.491 0.000 2.044 103 C HN 0.543 nan 8.230 nan 0.000 0.464 104 D N 0.558 120.910 120.400 -0.081 0.000 2.087 104 D HA -0.113 4.527 4.640 0.000 0.000 0.192 104 D C 2.303 178.691 176.300 0.146 0.000 0.993 104 D CA 1.905 55.931 54.000 0.043 0.000 0.828 104 D CB -0.287 40.535 40.800 0.036 0.000 0.968 104 D HN 0.372 nan 8.370 nan 0.000 0.448 105 S N -0.967 114.790 115.700 0.095 0.000 2.368 105 S HA -0.124 4.346 4.470 0.000 0.000 0.225 105 S C 2.044 176.645 174.600 0.002 0.000 1.030 105 S CA 1.592 59.829 58.200 0.062 0.000 0.999 105 S CB -0.452 62.792 63.200 0.074 0.000 0.844 105 S HN 0.383 nan 8.310 nan 0.000 0.459 106 T N 1.908 116.448 114.554 -0.024 0.000 2.674 106 T HA -0.095 4.255 4.350 0.000 0.000 0.265 106 T C 2.090 176.814 174.700 0.039 0.000 1.039 106 T CA 1.780 63.855 62.100 -0.041 0.000 1.150 106 T CB -0.843 68.010 68.868 -0.024 0.000 0.864 106 T HN 0.431 nan 8.240 nan 0.000 0.427 107 T N 0.982 115.572 114.554 0.059 0.000 2.720 107 T HA -0.153 4.197 4.350 0.000 0.000 0.268 107 T C 1.766 176.368 174.700 -0.164 0.000 1.037 107 T CA 1.662 63.726 62.100 -0.060 0.000 1.144 107 T CB -0.474 68.229 68.868 -0.275 0.000 0.864 107 T HN 0.544 nan 8.240 nan 0.000 0.444 108 H N 0.515 119.537 119.070 -0.081 0.000 2.321 108 H HA 0.012 4.568 4.556 0.000 0.000 0.300 108 H C 2.759 178.060 175.328 -0.045 0.000 1.087 108 H CA 1.262 57.269 56.048 -0.068 0.000 1.319 108 H CB 0.012 29.738 29.762 -0.059 0.000 1.379 108 H HN 0.114 nan 8.280 nan 0.000 0.501 109 Q N 0.410 120.252 119.800 0.069 0.000 2.079 109 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 109 Q C 2.533 178.547 176.000 0.024 0.000 0.974 109 Q CA 0.972 56.787 55.803 0.021 0.000 0.840 109 Q CB -0.312 28.398 28.738 -0.046 0.000 0.898 109 Q HN 0.496 nan 8.270 nan 0.000 0.430 110 L N -0.042 121.194 121.223 0.020 0.000 2.079 110 L HA -0.224 4.116 4.340 0.000 0.000 0.210 110 L C 2.481 179.365 176.870 0.023 0.000 1.081 110 L CA 1.132 55.992 54.840 0.033 0.000 0.752 110 L CB -0.453 41.662 42.059 0.093 0.000 0.896 110 L HN 0.266 nan 8.230 nan 0.000 0.433 111 M N 0.453 120.054 119.600 0.002 0.000 2.067 111 M HA -0.208 4.272 4.480 0.000 0.000 0.260 111 M C 2.115 178.493 176.300 0.130 0.000 1.069 111 M CA 1.908 57.215 55.300 0.011 0.000 1.117 111 M CB -0.298 32.269 32.600 -0.056 0.000 1.334 111 M HN -0.089 nan 8.290 nan 0.000 0.407 112 K N -0.424 120.061 120.400 0.142 0.000 2.280 112 K HA -0.122 4.198 4.320 0.000 0.000 0.202 112 K C 1.754 178.483 176.600 0.214 0.000 1.047 112 K CA 1.024 57.440 56.287 0.215 0.000 0.942 112 K CB -0.405 32.157 32.500 0.104 0.000 0.739 112 K HN 0.260 nan 8.250 nan 0.000 0.457 113 L N 1.674 122.956 121.223 0.099 0.000 2.291 113 L HA -0.104 4.236 4.340 0.000 0.000 0.214 113 L C 1.532 178.395 176.870 -0.011 0.000 1.120 113 L CA 1.291 56.160 54.840 0.047 0.000 0.799 113 L CB -0.437 41.634 42.059 0.020 0.000 0.925 113 L HN 0.216 nan 8.230 nan 0.000 0.446 114 N N -0.806 117.843 118.700 -0.086 0.000 2.104 114 N HA -0.217 4.523 4.740 0.000 0.000 0.190 114 N C 1.716 176.998 175.510 -0.380 0.000 1.024 114 N CA 1.784 54.644 53.050 -0.317 0.000 0.853 114 N CB -0.204 37.934 38.487 -0.581 0.000 1.008 114 N HN 0.355 nan 8.380 nan 0.000 0.424 115 F N 1.326 121.253 119.950 -0.038 0.000 2.317 115 F HA 0.138 4.665 4.527 0.000 0.000 0.293 115 F C 2.466 178.249 175.800 -0.029 0.000 1.085 115 F CA 0.273 58.250 58.000 -0.037 0.000 1.390 115 F CB -0.299 38.678 39.000 -0.038 0.000 1.077 115 F HN -0.081 nan 8.300 nan 0.000 0.517 116 E N 0.571 120.865 120.200 0.157 0.000 2.072 116 E HA -0.134 4.216 4.350 0.000 0.000 0.191 116 E C 2.175 178.797 176.600 0.037 0.000 0.985 116 E CA 1.094 57.545 56.400 0.084 0.000 0.801 116 E CB -0.183 29.560 29.700 0.073 0.000 0.750 116 E HN 0.410 nan 8.360 nan 0.000 0.452 117 L N -1.001 120.226 121.223 0.008 0.000 2.209 117 L HA 0.102 4.442 4.340 0.000 0.000 0.207 117 L C 1.640 178.487 176.870 -0.040 0.000 1.094 117 L CA 0.623 55.450 54.840 -0.023 0.000 0.790 117 L CB -0.084 41.950 42.059 -0.042 0.000 0.932 117 L HN 0.315 nan 8.230 nan 0.000 0.447 118 G N 1.475 110.243 108.800 -0.054 0.000 2.143 118 G HA2 -0.272 3.688 3.960 0.000 0.000 0.249 118 G HA3 -0.272 3.688 3.960 0.000 0.000 0.249 118 G C 0.175 175.021 174.900 -0.089 0.000 0.981 118 G CA 0.488 45.548 45.100 -0.066 0.000 0.665 118 G HN 0.466 nan 8.290 nan 0.000 0.528 119 I N -3.320 117.186 120.570 -0.107 0.000 2.828 119 I HA 0.742 4.912 4.170 0.000 0.000 0.302 119 I C -2.679 173.358 176.117 -0.133 0.000 1.101 119 I CA -3.409 57.826 61.300 -0.108 0.000 1.031 119 I CB 2.002 39.945 38.000 -0.095 0.000 1.231 119 I HN -0.176 nan 8.210 nan 0.000 0.427 120 P HA 0.089 nan 4.420 nan 0.000 0.263 120 P C -0.769 176.469 177.300 -0.104 0.000 1.195 120 P CA 0.021 63.046 63.100 -0.125 0.000 0.762 120 P CB 0.622 32.266 31.700 -0.093 0.000 0.799 121 V N 5.912 125.762 119.914 -0.106 0.000 2.326 121 V HA 0.233 4.353 4.120 0.000 0.000 0.281 121 V C 0.232 176.289 176.094 -0.061 0.000 1.015 121 V CA -0.623 61.633 62.300 -0.074 0.000 0.823 121 V CB 1.050 32.835 31.823 -0.062 0.000 1.009 121 V HN 0.381 nan 8.190 nan 0.000 0.436 122 I N 4.767 125.297 120.570 -0.066 0.000 2.352 122 I HA 0.223 4.394 4.170 0.000 0.000 0.290 122 I C 0.118 176.133 176.117 -0.170 0.000 1.036 122 I CA -0.453 60.799 61.300 -0.080 0.000 1.336 122 I CB 0.728 38.696 38.000 -0.053 0.000 1.407 122 I HN 0.536 nan 8.210 nan 0.000 0.497 123 F N 6.139 125.904 119.950 -0.309 0.000 2.516 123 F HA 0.316 4.843 4.527 0.000 0.000 0.351 123 F C 1.166 176.470 175.800 -0.827 0.000 1.208 123 F CA -0.354 57.409 58.000 -0.395 0.000 1.073 123 F CB 0.137 38.990 39.000 -0.245 0.000 1.203 123 F HN 0.538 nan 8.300 nan 0.000 0.602 124 G N 5.484 113.486 108.800 -1.330 0.000 3.959 124 G HA2 0.392 4.352 3.960 0.000 0.000 0.298 124 G HA3 0.392 4.352 3.960 0.000 0.000 0.298 124 G C -0.887 173.143 174.900 -1.450 0.000 1.211 124 G CA -0.191 43.585 45.100 -2.207 0.000 1.001 124 G HN 0.390 nan 8.290 nan 0.000 0.561 125 V N 1.683 120.732 119.914 -1.441 0.000 2.370 125 V HA 0.372 4.492 4.120 0.000 0.000 0.283 125 V C 0.177 176.019 176.094 -0.419 0.000 1.023 125 V CA -0.756 61.043 62.300 -0.835 0.000 0.857 125 V CB 1.620 32.951 31.823 -0.820 0.000 0.985 125 V HN 0.203 nan 8.190 nan 0.000 0.443 126 L N 4.858 126.058 121.223 -0.039 0.000 2.305 126 L HA 0.490 4.830 4.340 0.000 0.000 0.281 126 L C 0.541 177.500 176.870 0.148 0.000 1.085 126 L CA -0.093 54.817 54.840 0.116 0.000 0.813 126 L CB 1.516 43.659 42.059 0.140 0.000 1.157 126 L HN 0.807 nan 8.230 nan 0.000 0.436 127 T N -0.872 113.811 114.554 0.216 0.000 3.250 127 T HA 0.452 4.802 4.350 0.000 0.000 0.391 127 T C -0.358 174.585 174.700 0.406 0.000 1.502 127 T CA -0.657 61.645 62.100 0.338 0.000 1.320 127 T CB 0.084 69.091 68.868 0.231 0.000 1.102 127 T HN 0.442 nan 8.240 nan 0.000 0.610 128 C N 2.329 121.822 119.300 0.322 0.000 2.470 128 C HA 0.555 5.016 4.460 0.000 0.000 0.341 128 C C 1.840 176.749 174.990 -0.134 0.000 1.190 128 C CA -0.909 58.170 59.018 0.101 0.000 1.904 128 C CB 0.842 28.611 27.740 0.048 0.000 2.354 128 C HN 0.914 nan 8.230 nan 0.000 0.509 129 L N 1.042 122.184 121.223 -0.135 0.000 2.307 129 L HA 0.117 4.457 4.340 0.000 0.000 0.211 129 L C 1.246 178.020 176.870 -0.160 0.000 1.099 129 L CA 0.903 55.607 54.840 -0.226 0.000 0.816 129 L CB -0.425 41.559 42.059 -0.125 0.000 0.952 129 L HN 0.919 nan 8.230 nan 0.000 0.455 130 T N -5.977 108.523 114.554 -0.090 0.000 2.916 130 T HA 0.259 4.609 4.350 0.000 0.000 0.292 130 T C 0.302 174.980 174.700 -0.037 0.000 1.064 130 T CA -0.802 61.262 62.100 -0.060 0.000 1.011 130 T CB 1.996 70.839 68.868 -0.041 0.000 1.152 130 T HN -0.148 nan 8.240 nan 0.000 0.510 131 D N 0.123 120.508 120.400 -0.025 0.000 2.144 131 D HA -0.116 4.524 4.640 0.000 0.000 0.200 131 D C 1.759 178.049 176.300 -0.016 0.000 0.978 131 D CA 0.815 54.808 54.000 -0.012 0.000 0.833 131 D CB 0.040 40.836 40.800 -0.008 0.000 0.961 131 D HN 0.695 nan 8.370 nan 0.000 0.470 132 E N 1.248 121.436 120.200 -0.020 0.000 2.085 132 E HA -0.207 4.144 4.350 0.000 0.000 0.194 132 E C 1.923 178.506 176.600 -0.030 0.000 0.994 132 E CA 1.028 57.415 56.400 -0.023 0.000 0.801 132 E CB 0.051 29.739 29.700 -0.019 0.000 0.743 132 E HN 0.388 nan 8.360 nan 0.000 0.453 133 Q N -0.347 119.435 119.800 -0.029 0.000 2.084 133 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 133 Q C 2.149 178.117 176.000 -0.054 0.000 0.978 133 Q CA 1.661 57.444 55.803 -0.034 0.000 0.844 133 Q CB -0.157 28.569 28.738 -0.020 0.000 0.898 133 Q HN 0.311 nan 8.270 nan 0.000 0.426 134 A N 0.949 123.747 122.820 -0.035 0.000 1.898 134 A HA -0.210 4.111 4.320 0.000 0.000 0.216 134 A C 1.788 179.333 177.584 -0.064 0.000 1.181 134 A CA 1.367 53.381 52.037 -0.038 0.000 0.620 134 A CB -0.363 18.643 19.000 0.010 0.000 0.819 134 A HN 0.324 nan 8.150 nan 0.000 0.442 135 E N -0.181 119.990 120.200 -0.048 0.000 2.077 135 E HA -0.139 4.211 4.350 0.000 0.000 0.193 135 E C 2.312 178.868 176.600 -0.073 0.000 0.989 135 E CA 0.994 57.364 56.400 -0.050 0.000 0.800 135 E CB -0.287 29.393 29.700 -0.033 0.000 0.746 135 E HN 0.618 nan 8.360 nan 0.000 0.452 136 A N 1.244 124.016 122.820 -0.079 0.000 1.902 136 A HA -0.166 4.155 4.320 0.000 0.000 0.217 136 A C 2.000 179.489 177.584 -0.157 0.000 1.181 136 A CA 1.303 53.288 52.037 -0.088 0.000 0.623 136 A CB -0.316 18.644 19.000 -0.066 0.000 0.818 136 A HN 0.054 nan 8.150 nan 0.000 0.443 137 R N -0.795 119.553 120.500 -0.253 0.000 2.313 137 R HA 0.235 4.575 4.340 0.000 0.000 0.199 137 R C 1.474 177.527 176.300 -0.411 0.000 0.958 137 R CA 0.583 56.365 56.100 -0.530 0.000 1.047 137 R CB -0.064 29.757 30.300 -0.798 0.000 0.955 137 R HN 0.464 nan 8.270 nan 0.000 0.481 138 A N -0.377 122.311 122.820 -0.221 0.000 2.390 138 A HA 0.345 4.666 4.320 0.000 0.000 0.232 138 A C 1.336 178.855 177.584 -0.109 0.000 1.233 138 A CA 0.417 52.360 52.037 -0.156 0.000 0.907 138 A CB 0.284 19.227 19.000 -0.095 0.000 0.967 138 A HN 0.313 nan 8.150 nan 0.000 0.512 139 G N -0.652 108.090 108.800 -0.097 0.000 2.159 139 G HA2 -0.257 3.704 3.960 0.000 0.000 0.256 139 G HA3 -0.257 3.704 3.960 0.000 0.000 0.256 139 G C 0.752 175.630 174.900 -0.037 0.000 0.977 139 G CA 0.502 45.572 45.100 -0.051 0.000 0.652 139 G HN 0.446 nan 8.290 nan 0.000 0.531 140 L N -0.239 120.957 121.223 -0.044 0.000 2.478 140 L HA 0.342 4.682 4.340 0.000 0.000 0.223 140 L C 1.155 178.010 176.870 -0.024 0.000 1.140 140 L CA 0.528 55.350 54.840 -0.031 0.000 0.842 140 L CB 0.069 42.109 42.059 -0.032 0.000 0.953 140 L HN 0.303 nan 8.230 nan 0.000 0.452 141 I N -0.042 120.513 120.570 -0.026 0.000 2.330 141 I HA 0.127 4.297 4.170 0.000 0.000 0.289 141 I C 0.245 176.356 176.117 -0.010 0.000 1.001 141 I CA -0.322 60.968 61.300 -0.017 0.000 1.193 141 I CB 1.504 39.492 38.000 -0.019 0.000 1.345 141 I HN -0.026 nan 8.210 nan 0.000 0.461 142 E N 4.404 124.601 120.200 -0.006 0.000 2.316 142 E HA 0.350 4.700 4.350 0.000 0.000 0.275 142 E C 0.997 177.599 176.600 0.003 0.000 1.029 142 E CA 0.692 57.092 56.400 -0.001 0.000 0.871 142 E CB 0.764 30.463 29.700 -0.002 0.000 1.022 142 E HN 0.856 nan 8.360 nan 0.000 0.418 143 G N 3.941 112.746 108.800 0.009 0.000 2.176 143 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 143 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 143 G C 0.116 175.026 174.900 0.017 0.000 0.979 143 G CA 0.505 45.612 45.100 0.012 0.000 0.641 143 G HN 0.483 nan 8.290 nan 0.000 0.530 144 K N 0.184 120.594 120.400 0.017 0.000 2.426 144 K HA 0.687 5.007 4.320 0.000 0.000 0.254 144 K C 1.299 177.918 176.600 0.032 0.000 0.936 144 K CA -0.616 55.684 56.287 0.021 0.000 0.801 144 K CB 0.624 33.129 32.500 0.007 0.000 1.139 144 K HN 0.276 nan 8.250 nan 0.000 0.424 145 M N 1.449 121.087 119.600 0.062 0.000 7.319 145 M HA -0.364 4.116 4.480 0.000 0.000 0.097 145 M C -0.025 176.373 176.300 0.163 0.000 0.480 145 M CA 1.559 56.926 55.300 0.112 0.000 1.311 145 M CB -1.306 31.316 32.600 0.037 0.000 0.421 145 M HN 0.959 nan 8.290 nan 0.000 0.169 146 H N -0.451 118.658 119.070 0.066 0.000 2.960 146 H HA 0.491 5.047 4.556 0.000 0.000 0.323 146 H C -1.346 174.024 175.328 0.070 0.000 1.326 146 H CA -0.969 55.105 56.048 0.042 0.000 1.124 146 H CB 0.923 30.692 29.762 0.012 0.000 1.853 146 H HN 0.645 nan 8.280 nan 0.000 0.536 147 N N 0.614 119.348 118.700 0.057 0.000 2.411 147 N HA 0.041 4.781 4.740 0.000 0.000 0.259 147 N C 0.600 176.063 175.510 -0.079 0.000 1.103 147 N CA 0.163 53.178 53.050 -0.059 0.000 0.954 147 N CB -0.086 38.369 38.487 -0.053 0.000 1.085 147 N HN 0.555 nan 8.380 nan 0.000 0.485 148 H N 1.882 120.642 119.070 -0.517 0.000 2.495 148 H HA -0.038 4.518 4.556 0.000 0.000 0.287 148 H C 1.530 176.018 175.328 -1.401 0.000 1.033 148 H CA 0.659 56.247 56.048 -0.767 0.000 1.307 148 H CB 0.482 29.825 29.762 -0.698 0.000 1.401 148 H HN 0.692 nan 8.280 nan 0.000 0.555 149 G N 1.186 109.366 108.800 -1.033 0.000 2.469 149 G HA2 -0.272 3.689 3.960 0.000 0.000 0.220 149 G HA3 -0.272 3.689 3.960 0.000 0.000 0.220 149 G C 1.441 176.169 174.900 -0.285 0.000 1.136 149 G CA 0.702 45.383 45.100 -0.698 0.000 0.759 149 G HN 0.458 nan 8.290 nan 0.000 0.562 150 E N 0.563 120.646 120.200 -0.194 0.000 2.058 150 E HA -0.135 4.215 4.350 0.000 0.000 0.194 150 E C 2.131 178.726 176.600 -0.008 0.000 0.997 150 E CA 1.146 57.522 56.400 -0.040 0.000 0.801 150 E CB -0.112 29.587 29.700 -0.002 0.000 0.746 150 E HN 0.349 nan 8.360 nan 0.000 0.450 151 D N -0.035 120.308 120.400 -0.094 0.000 2.144 151 D HA -0.166 4.475 4.640 0.000 0.000 0.199 151 D C 1.703 178.087 176.300 0.140 0.000 0.984 151 D CA 0.819 54.815 54.000 -0.007 0.000 0.834 151 D CB -0.230 40.540 40.800 -0.050 0.000 0.955 151 D HN 0.340 nan 8.370 nan 0.000 0.465 152 W N 1.333 122.666 121.300 0.055 0.000 2.402 152 W HA 0.091 4.751 4.660 0.000 0.000 0.286 152 W C 2.500 179.024 176.519 0.008 0.000 1.221 152 W CA 0.653 58.017 57.345 0.031 0.000 1.257 152 W CB -1.458 28.024 29.460 0.037 0.000 1.120 152 W HN -0.004 nan 8.180 nan 0.000 0.551 153 G N 0.563 109.496 108.800 0.222 0.000 2.418 153 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 153 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 153 G C 1.822 176.737 174.900 0.025 0.000 1.158 153 G CA 1.816 46.996 45.100 0.133 0.000 0.771 153 G HN 0.237 nan 8.290 nan 0.000 0.545 154 A N 1.111 123.961 122.820 0.050 0.000 1.930 154 A HA 0.323 4.643 4.320 0.000 0.000 0.217 154 A C 2.792 180.224 177.584 -0.254 0.000 1.175 154 A CA 2.114 54.077 52.037 -0.123 0.000 0.627 154 A CB -0.716 18.381 19.000 0.162 0.000 0.815 154 A HN 0.754 nan 8.150 nan 0.000 0.443 155 A N -0.127 122.646 122.820 -0.077 0.000 1.933 155 A HA 0.181 4.501 4.320 0.000 0.000 0.218 155 A C 2.468 179.969 177.584 -0.138 0.000 1.175 155 A CA 1.966 53.951 52.037 -0.086 0.000 0.628 155 A CB -0.901 18.127 19.000 0.046 0.000 0.814 155 A HN 0.985 nan 8.150 nan 0.000 0.444 156 A N -0.510 122.250 122.820 -0.101 0.000 1.877 156 A HA 0.008 4.328 4.320 0.000 0.000 0.216 156 A C 2.232 179.708 177.584 -0.179 0.000 1.186 156 A CA 1.771 53.747 52.037 -0.102 0.000 0.620 156 A CB -0.953 18.023 19.000 -0.039 0.000 0.822 156 A HN 0.376 nan 8.150 nan 0.000 0.443 157 V N 0.179 119.921 119.914 -0.287 0.000 2.295 157 V HA -0.286 3.835 4.120 0.000 0.000 0.246 157 V C 2.571 178.424 176.094 -0.402 0.000 1.049 157 V CA 2.395 64.484 62.300 -0.351 0.000 1.024 157 V CB -0.765 30.707 31.823 -0.585 0.000 0.648 157 V HN 0.806 nan 8.190 nan 0.000 0.447 158 E N -0.348 119.483 120.200 -0.616 0.000 2.051 158 E HA -0.247 4.104 4.350 0.000 0.000 0.192 158 E C 2.279 178.640 176.600 -0.398 0.000 0.991 158 E CA 1.505 57.411 56.400 -0.824 0.000 0.799 158 E CB -0.104 28.948 29.700 -1.081 0.000 0.748 158 E HN 0.356 nan 8.360 nan 0.000 0.449 159 M N 0.227 119.688 119.600 -0.232 0.000 2.296 159 M HA -0.050 4.430 4.480 0.000 0.000 0.265 159 M C 2.240 178.531 176.300 -0.015 0.000 1.064 159 M CA 1.238 56.506 55.300 -0.053 0.000 1.109 159 M CB -0.746 31.826 32.600 -0.046 0.000 1.396 159 M HN 0.247 nan 8.290 nan 0.000 0.430 160 A N -1.225 121.548 122.820 -0.078 0.000 2.169 160 A HA 0.006 4.326 4.320 0.000 0.000 0.212 160 A C 2.147 179.713 177.584 -0.030 0.000 1.153 160 A CA 1.376 53.384 52.037 -0.048 0.000 0.756 160 A CB -0.384 18.576 19.000 -0.066 0.000 0.813 160 A HN 0.431 nan 8.150 nan 0.000 0.471 161 T N -1.500 113.018 114.554 -0.061 0.000 3.085 161 T HA 0.063 4.413 4.350 0.000 0.000 0.241 161 T C 1.877 176.543 174.700 -0.056 0.000 0.988 161 T CA 0.799 62.876 62.100 -0.038 0.000 1.117 161 T CB 0.026 68.881 68.868 -0.020 0.000 0.978 161 T HN 0.474 nan 8.240 nan 0.000 0.454 162 K N 0.646 120.945 120.400 -0.169 0.000 2.089 162 K HA -0.102 4.218 4.320 0.000 0.000 0.210 162 K C 0.797 177.112 176.600 -0.475 0.000 1.048 162 K CA 1.730 57.783 56.287 -0.390 0.000 0.926 162 K CB -0.221 31.834 32.500 -0.742 0.000 0.714 162 K HN 0.340 nan 8.250 nan 0.000 0.448 163 F N 0.774 120.720 119.950 -0.007 0.000 2.641 163 F HA 0.205 4.732 4.527 0.000 0.000 0.302 163 F C 0.520 176.317 175.800 -0.005 0.000 1.098 163 F CA -0.967 57.030 58.000 -0.006 0.000 1.318 163 F CB -0.000 38.989 39.000 -0.018 0.000 1.035 163 F HN -0.090 nan 8.300 nan 0.000 0.551 164 N N 0.000 118.759 118.700 0.098 0.000 1.763 164 N HA 0.000 4.740 4.740 0.000 0.000 0.220 164 N CA 0.000 53.088 53.050 0.063 0.000 0.885 164 N CB 0.000 38.508 38.487 0.035 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667