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 2vmg_1_A DATA FIRST_RESID 33 DATA SEQUENCE TSVYLSELEW KSASTGYGEI QKDASCDGNT ITLKGENGEK VSYDKGIGTH DATA SEQUENCE AHSEIVYSLE GLDYYDYFET FVGVDQEMAG TVASISFEVY LDNEKVFDSG DATA SEQUENCE LMTGDTTQKH VKVPIAGKNT LKLVVKDGGD SIGSDHGSFG DAKLT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.814 174.700 0.190 0.000 1.109 33 T CA 0.000 62.130 62.100 0.051 0.000 1.349 33 T CB 0.000 68.896 68.868 0.046 0.000 0.612 34 S N 1.071 116.850 115.700 0.132 0.000 2.537 34 S HA 0.741 5.307 4.470 0.160 0.000 0.271 34 S C -1.255 173.212 174.600 -0.222 0.000 1.148 34 S CA -0.312 57.875 58.200 -0.021 0.000 0.868 34 S CB 2.209 65.283 63.200 -0.209 0.000 1.115 34 S HN 1.297 nan 8.310 nan 0.000 0.461 35 V N 0.552 120.186 119.914 -0.467 0.000 2.487 35 V HA 0.695 4.911 4.120 0.160 0.000 0.298 35 V C -1.204 174.653 176.094 -0.395 0.000 1.028 35 V CA -0.968 61.111 62.300 -0.368 0.000 0.860 35 V CB 0.195 31.838 31.823 -0.300 0.000 0.991 35 V HN 0.888 nan 8.190 nan 0.000 0.427 36 Y N 3.229 123.471 120.300 -0.097 0.000 2.336 36 Y HA 0.416 5.060 4.550 0.156 0.000 0.331 36 Y C 1.514 177.349 175.900 -0.108 0.000 1.211 36 Y CA -0.417 57.641 58.100 -0.070 0.000 1.346 36 Y CB 1.029 39.477 38.460 -0.019 0.000 1.271 36 Y HN 0.570 nan 8.280 nan 0.000 0.538 37 L N 0.881 122.115 121.223 0.017 0.000 2.131 37 L HA -0.212 4.224 4.340 0.160 0.000 0.210 37 L C 2.174 179.053 176.870 0.015 0.000 1.092 37 L CA 1.651 56.372 54.840 -0.199 0.000 0.759 37 L CB -0.545 41.290 42.059 -0.373 0.000 0.903 37 L HN 0.773 nan 8.230 nan 0.000 0.435 38 S N -1.178 114.594 115.700 0.119 0.000 2.507 38 S HA -0.134 4.432 4.470 0.160 0.000 0.235 38 S C 1.470 176.107 174.600 0.062 0.000 0.988 38 S CA 0.664 58.936 58.200 0.121 0.000 0.944 38 S CB -0.223 63.042 63.200 0.108 0.000 0.762 38 S HN 0.504 nan 8.310 nan 0.000 0.526 39 E N 0.336 120.580 120.200 0.072 0.000 2.474 39 E HA 0.272 4.718 4.350 0.160 0.000 0.194 39 E C -0.013 176.593 176.600 0.010 0.000 1.041 39 E CA -0.002 56.423 56.400 0.042 0.000 0.874 39 E CB 0.114 29.862 29.700 0.079 0.000 0.914 39 E HN 0.553 nan 8.360 nan 0.000 0.498 40 L N 0.928 122.163 121.223 0.020 0.000 2.332 40 L HA 0.329 4.766 4.340 0.160 0.000 0.269 40 L C 0.299 177.196 176.870 0.045 0.000 1.016 40 L CA -0.896 53.969 54.840 0.042 0.000 0.809 40 L CB 1.199 43.288 42.059 0.049 0.000 1.280 40 L HN -0.127 nan 8.230 nan 0.000 0.447 41 E N 1.230 121.427 120.200 -0.005 0.000 2.151 41 E HA 0.166 4.612 4.350 0.160 0.000 0.275 41 E C -1.216 175.315 176.600 -0.116 0.000 0.936 41 E CA -0.483 55.794 56.400 -0.205 0.000 0.777 41 E CB 1.409 30.982 29.700 -0.211 0.000 1.108 41 E HN 0.343 nan 8.360 nan 0.000 0.401 42 W N 3.560 124.760 121.300 -0.167 0.000 2.150 42 W HA 0.269 5.026 4.660 0.161 0.000 0.341 42 W C 0.827 177.201 176.519 -0.241 0.000 1.276 42 W CA -0.737 56.314 57.345 -0.489 0.000 1.238 42 W CB 0.377 29.385 29.460 -0.754 0.000 1.128 42 W HN 0.276 nan 8.180 nan 0.000 0.581 43 K N 1.576 122.016 120.400 0.067 0.000 2.057 43 K HA -0.046 4.370 4.320 0.160 0.000 0.206 43 K C 0.352 177.016 176.600 0.107 0.000 1.050 43 K CA 1.374 57.700 56.287 0.064 0.000 0.935 43 K CB -0.696 31.812 32.500 0.014 0.000 0.715 43 K HN 0.663 nan 8.250 nan 0.000 0.439 44 S N -1.101 114.626 115.700 0.044 0.000 2.550 44 S HA 0.756 5.322 4.470 0.160 0.000 0.270 44 S C -1.342 173.031 174.600 -0.378 0.000 1.145 44 S CA -0.817 57.347 58.200 -0.059 0.000 0.852 44 S CB 2.532 65.688 63.200 -0.073 0.000 1.119 44 S HN 0.236 nan 8.310 nan 0.000 0.465 45 A N 1.079 123.607 122.820 -0.486 0.000 2.589 45 A HA 0.932 5.348 4.320 0.160 0.000 0.296 45 A C -0.489 176.851 177.584 -0.406 0.000 1.062 45 A CA -0.333 51.251 52.037 -0.756 0.000 0.686 45 A CB 1.358 19.278 19.000 -1.801 0.000 1.282 45 A HN 2.133 nan 8.150 nan 0.000 0.404 46 S N 0.037 115.547 115.700 -0.318 0.000 2.588 46 S HA 0.921 5.487 4.470 0.160 0.000 0.275 46 S C -0.614 173.912 174.600 -0.122 0.000 1.130 46 S CA -0.276 57.827 58.200 -0.163 0.000 0.855 46 S CB 1.921 65.077 63.200 -0.073 0.000 1.116 46 S HN 1.838 nan 8.310 nan 0.000 0.472 47 T N -0.537 113.984 114.554 -0.054 0.000 2.923 47 T HA 0.608 5.054 4.350 0.160 0.000 0.311 47 T C 1.007 175.732 174.700 0.041 0.000 1.183 47 T CA 0.028 62.133 62.100 0.007 0.000 1.020 47 T CB 1.163 70.036 68.868 0.008 0.000 1.165 47 T HN 1.082 nan 8.240 nan 0.000 0.482 48 G N 1.181 110.050 108.800 0.116 0.000 2.572 48 G HA2 0.187 4.243 3.960 0.160 0.000 0.216 48 G HA3 0.187 4.243 3.960 0.160 0.000 0.216 48 G C -0.236 174.674 174.900 0.017 0.000 1.133 48 G CA 0.558 45.730 45.100 0.120 0.000 0.791 48 G HN 0.707 nan 8.290 nan 0.000 0.538 49 Y N -1.083 119.036 120.300 -0.302 0.000 2.424 49 Y HA 0.434 5.081 4.550 0.161 0.000 0.323 49 Y C 0.565 176.292 175.900 -0.287 0.000 1.174 49 Y CA -0.175 57.659 58.100 -0.443 0.000 1.060 49 Y CB 0.770 38.624 38.460 -1.009 0.000 1.314 49 Y HN 0.675 nan 8.280 nan 0.000 0.439 50 G N 4.340 112.765 108.800 -0.624 0.000 2.528 50 G HA2 -0.202 3.854 3.960 0.160 0.000 0.262 50 G HA3 -0.202 3.854 3.960 0.160 0.000 0.262 50 G C -0.721 174.077 174.900 -0.171 0.000 1.200 50 G CA 0.365 45.221 45.100 -0.406 0.000 0.951 50 G HN 0.772 nan 8.290 nan 0.000 0.566 51 E N -0.926 119.226 120.200 -0.081 0.000 2.336 51 E HA 0.581 5.027 4.350 0.160 0.000 0.267 51 E C -0.287 176.337 176.600 0.040 0.000 0.906 51 E CA -0.989 55.404 56.400 -0.012 0.000 0.781 51 E CB 2.120 31.827 29.700 0.013 0.000 1.261 51 E HN 0.495 nan 8.360 nan 0.000 0.436 52 I N 2.653 123.263 120.570 0.066 0.000 2.598 52 I HA -0.045 4.221 4.170 0.160 0.000 0.284 52 I C 0.001 176.237 176.117 0.198 0.000 1.140 52 I CA 0.215 61.585 61.300 0.116 0.000 1.420 52 I CB 0.251 38.266 38.000 0.025 0.000 1.387 52 I HN 0.142 nan 8.210 nan 0.000 0.553 53 Q N 6.915 126.827 119.800 0.187 0.000 2.325 53 Q HA 0.376 4.813 4.340 0.160 0.000 0.262 53 Q C -0.777 175.341 176.000 0.198 0.000 0.968 53 Q CA -0.708 55.198 55.803 0.172 0.000 0.877 53 Q CB 1.831 30.647 28.738 0.131 0.000 1.253 53 Q HN 0.460 nan 8.270 nan 0.000 0.448 54 K N 2.229 122.735 120.400 0.177 0.000 2.297 54 K HA 0.087 4.503 4.320 0.160 0.000 0.286 54 K C -0.405 176.255 176.600 0.101 0.000 1.053 54 K CA -0.314 56.065 56.287 0.153 0.000 0.940 54 K CB 0.592 33.155 32.500 0.105 0.000 1.019 54 K HN 0.455 nan 8.250 nan 0.000 0.475 55 D N 0.273 120.731 120.400 0.095 0.000 2.837 55 D HA -0.224 4.512 4.640 0.160 0.000 0.230 55 D C -0.668 175.674 176.300 0.070 0.000 1.152 55 D CA 1.464 55.498 54.000 0.056 0.000 0.736 55 D CB -0.887 39.915 40.800 0.002 0.000 1.084 55 D HN 0.665 nan 8.370 nan 0.000 0.429 56 A N -0.760 122.121 122.820 0.102 0.000 2.610 56 A HA 0.689 5.106 4.320 0.160 0.000 0.291 56 A C 0.268 177.931 177.584 0.130 0.000 1.086 56 A CA 0.008 52.106 52.037 0.102 0.000 0.677 56 A CB 1.211 20.263 19.000 0.087 0.000 1.278 56 A HN 0.315 nan 8.150 nan 0.000 0.414 57 S N -0.642 115.136 115.700 0.130 0.000 2.617 57 S HA 0.223 4.789 4.470 0.160 0.000 0.259 57 S C 1.442 176.132 174.600 0.150 0.000 1.301 57 S CA 0.267 58.560 58.200 0.155 0.000 0.984 57 S CB 0.487 63.787 63.200 0.167 0.000 0.954 57 S HN 1.998 nan 8.310 nan 0.000 0.572 58 C N 0.568 119.960 119.300 0.153 0.000 2.401 58 C HA -0.122 4.435 4.460 0.160 0.000 0.276 58 C C 1.585 176.642 174.990 0.111 0.000 1.233 58 C CA 1.611 60.679 59.018 0.084 0.000 1.753 58 C CB -1.845 25.821 27.740 -0.123 0.000 2.029 58 C HN 0.863 nan 8.230 nan 0.000 0.478 59 D N -0.448 120.063 120.400 0.185 0.000 2.325 59 D HA 0.242 4.978 4.640 0.160 0.000 0.225 59 D C 1.576 177.951 176.300 0.124 0.000 1.096 59 D CA 1.127 55.234 54.000 0.179 0.000 0.844 59 D CB -0.277 40.670 40.800 0.245 0.000 0.925 59 D HN 0.756 nan 8.370 nan 0.000 0.513 60 G N 0.895 109.761 108.800 0.110 0.000 2.136 60 G HA2 -0.300 3.756 3.960 0.160 0.000 0.242 60 G HA3 -0.300 3.756 3.960 0.160 0.000 0.242 60 G C 0.146 175.091 174.900 0.076 0.000 0.989 60 G CA -0.209 44.941 45.100 0.085 0.000 0.682 60 G HN 0.384 nan 8.290 nan 0.000 0.522 61 N N -0.111 118.642 118.700 0.088 0.000 2.458 61 N HA 0.550 5.386 4.740 0.160 0.000 0.271 61 N C 0.356 175.907 175.510 0.069 0.000 1.210 61 N CA -0.182 52.911 53.050 0.071 0.000 0.978 61 N CB 0.520 39.051 38.487 0.073 0.000 1.206 61 N HN 0.069 nan 8.380 nan 0.000 0.536 62 T N 1.181 115.766 114.554 0.051 0.000 2.908 62 T HA 0.060 4.506 4.350 0.160 0.000 0.301 62 T C 0.668 175.410 174.700 0.070 0.000 1.019 62 T CA 0.055 62.184 62.100 0.049 0.000 1.152 62 T CB -0.220 68.661 68.868 0.021 0.000 0.966 62 T HN 0.239 nan 8.240 nan 0.000 0.540 63 I N 4.209 124.839 120.570 0.099 0.000 2.741 63 I HA 0.054 4.321 4.170 0.160 0.000 0.288 63 I C 1.135 177.337 176.117 0.140 0.000 1.192 63 I CA 0.372 61.755 61.300 0.138 0.000 1.426 63 I CB -0.071 38.032 38.000 0.172 0.000 1.367 63 I HN 0.697 nan 8.210 nan 0.000 0.563 64 T N 5.460 120.084 114.554 0.118 0.000 2.886 64 T HA 0.771 5.217 4.350 0.160 0.000 0.292 64 T C -0.685 174.072 174.700 0.095 0.000 1.012 64 T CA -0.908 61.239 62.100 0.078 0.000 0.982 64 T CB 1.650 70.531 68.868 0.020 0.000 1.018 64 T HN 0.353 nan 8.240 nan 0.000 0.451 65 L N 1.256 122.538 121.223 0.099 0.000 2.371 65 L HA 0.659 5.096 4.340 0.160 0.000 0.262 65 L C -0.360 176.528 176.870 0.030 0.000 1.006 65 L CA -1.509 53.382 54.840 0.085 0.000 0.818 65 L CB 2.392 44.533 42.059 0.136 0.000 1.354 65 L HN 0.573 nan 8.230 nan 0.000 0.415 66 K N 1.116 121.532 120.400 0.026 0.000 2.383 66 K HA 0.372 4.788 4.320 0.160 0.000 0.286 66 K C 0.118 176.722 176.600 0.006 0.000 1.051 66 K CA 0.035 56.328 56.287 0.009 0.000 0.974 66 K CB 0.856 33.366 32.500 0.017 0.000 0.968 66 K HN 0.646 nan 8.250 nan 0.000 0.475 67 G N 2.704 111.492 108.800 -0.020 0.000 2.616 67 G HA2 0.057 4.113 3.960 0.160 0.000 0.268 67 G HA3 0.057 4.113 3.960 0.160 0.000 0.268 67 G C 0.219 175.120 174.900 0.002 0.000 1.213 67 G CA -0.405 44.679 45.100 -0.026 0.000 0.926 67 G HN 0.822 nan 8.290 nan 0.000 0.523 68 E N -0.643 119.564 120.200 0.011 0.000 2.478 68 E HA -0.012 4.434 4.350 0.160 0.000 0.194 68 E C 0.111 176.718 176.600 0.012 0.000 1.045 68 E CA 0.197 56.612 56.400 0.025 0.000 0.868 68 E CB 0.239 29.966 29.700 0.045 0.000 0.885 68 E HN 0.356 nan 8.360 nan 0.000 0.505 69 N N 0.365 119.064 118.700 -0.002 0.000 2.416 69 N HA 0.159 4.995 4.740 0.160 0.000 0.267 69 N C 0.445 175.948 175.510 -0.012 0.000 1.294 69 N CA 0.514 53.561 53.050 -0.006 0.000 0.891 69 N CB 1.370 39.851 38.487 -0.009 0.000 1.238 69 N HN 0.368 nan 8.380 nan 0.000 0.508 70 G N 1.252 110.046 108.800 -0.011 0.000 2.176 70 G HA2 -0.269 3.787 3.960 0.160 0.000 0.253 70 G HA3 -0.269 3.787 3.960 0.160 0.000 0.253 70 G C 0.080 174.967 174.900 -0.022 0.000 0.979 70 G CA 0.406 45.498 45.100 -0.013 0.000 0.641 70 G HN 0.485 nan 8.290 nan 0.000 0.530 71 E N 0.834 121.015 120.200 -0.031 0.000 2.283 71 E HA 0.498 4.944 4.350 0.160 0.000 0.267 71 E C -0.246 176.322 176.600 -0.054 0.000 1.045 71 E CA -0.815 55.557 56.400 -0.046 0.000 0.884 71 E CB 1.237 30.901 29.700 -0.060 0.000 1.106 71 E HN 0.297 nan 8.360 nan 0.000 0.408 72 K N 1.902 122.266 120.400 -0.060 0.000 2.276 72 K HA 0.276 4.692 4.320 0.160 0.000 0.285 72 K C -1.038 175.491 176.600 -0.118 0.000 1.062 72 K CA -0.590 55.657 56.287 -0.068 0.000 0.918 72 K CB 0.897 33.366 32.500 -0.051 0.000 1.055 72 K HN 0.353 nan 8.250 nan 0.000 0.477 73 V N 3.395 123.214 119.914 -0.158 0.000 2.427 73 V HA 0.206 4.422 4.120 0.160 0.000 0.286 73 V C -0.164 175.700 176.094 -0.383 0.000 1.034 73 V CA -0.687 61.422 62.300 -0.319 0.000 0.893 73 V CB 1.548 33.113 31.823 -0.431 0.000 0.982 73 V HN 0.778 nan 8.190 nan 0.000 0.452 74 S N 3.730 119.169 115.700 -0.435 0.000 2.541 74 S HA 0.719 5.285 4.470 0.160 0.000 0.283 74 S C -1.131 173.138 174.600 -0.552 0.000 1.196 74 S CA -0.323 57.678 58.200 -0.333 0.000 1.062 74 S CB 0.746 63.837 63.200 -0.182 0.000 1.009 74 S HN 0.552 nan 8.310 nan 0.000 0.502 75 Y N 1.096 121.348 120.300 -0.080 0.000 2.338 75 Y HA 0.288 4.929 4.550 0.152 0.000 0.333 75 Y C 0.940 176.809 175.900 -0.052 0.000 0.968 75 Y CA -0.963 57.094 58.100 -0.072 0.000 1.123 75 Y CB 1.152 39.576 38.460 -0.061 0.000 1.165 75 Y HN 0.575 nan 8.280 nan 0.000 0.452 76 D N 1.459 121.894 120.400 0.059 0.000 2.144 76 D HA -0.087 4.649 4.640 0.160 0.000 0.199 76 D C 0.302 176.581 176.300 -0.035 0.000 0.984 76 D CA 1.541 55.537 54.000 -0.006 0.000 0.834 76 D CB 0.443 41.215 40.800 -0.046 0.000 0.955 76 D HN 0.329 nan 8.370 nan 0.000 0.465 77 K N -0.149 120.216 120.400 -0.058 0.000 2.208 77 K HA 0.649 5.065 4.320 0.160 0.000 0.247 77 K C 0.533 177.141 176.600 0.013 0.000 0.953 77 K CA -0.547 55.649 56.287 -0.151 0.000 0.837 77 K CB 2.556 34.687 32.500 -0.615 0.000 1.131 77 K HN 0.154 nan 8.250 nan 0.000 0.431 78 G N 0.600 109.431 108.800 0.053 0.000 2.350 78 G HA2 0.155 4.211 3.960 0.160 0.000 0.276 78 G HA3 0.155 4.211 3.960 0.160 0.000 0.276 78 G C -1.799 173.218 174.900 0.194 0.000 1.313 78 G CA -0.835 44.351 45.100 0.144 0.000 0.903 78 G HN 0.304 nan 8.290 nan 0.000 0.490 79 I N 1.478 122.216 120.570 0.280 0.000 2.478 79 I HA 0.545 4.811 4.170 0.160 0.000 0.287 79 I C 0.575 176.912 176.117 0.367 0.000 1.042 79 I CA -0.330 61.169 61.300 0.331 0.000 1.067 79 I CB 1.051 39.264 38.000 0.354 0.000 1.233 79 I HN 0.899 nan 8.210 nan 0.000 0.431 80 G N 3.454 112.419 108.800 0.275 0.000 2.335 80 G HA2 0.583 4.639 3.960 0.160 0.000 0.316 80 G HA3 0.583 4.639 3.960 0.160 0.000 0.316 80 G C -0.426 174.606 174.900 0.220 0.000 1.129 80 G CA -0.111 45.131 45.100 0.236 0.000 0.899 80 G HN 0.566 nan 8.290 nan 0.000 0.448 81 T N -0.160 114.524 114.554 0.216 0.000 2.647 81 T HA 0.587 5.033 4.350 0.160 0.000 0.295 81 T C -1.800 172.983 174.700 0.139 0.000 1.126 81 T CA -0.607 61.599 62.100 0.177 0.000 1.040 81 T CB 1.745 70.739 68.868 0.211 0.000 1.472 81 T HN 0.558 nan 8.240 nan 0.000 0.500 82 H N 0.068 119.146 119.070 0.013 0.000 2.947 82 H HA 0.627 5.288 4.556 0.176 0.000 0.354 82 H C -0.486 174.831 175.328 -0.018 0.000 1.085 82 H CA -0.156 55.883 56.048 -0.014 0.000 1.253 82 H CB 1.612 31.371 29.762 -0.004 0.000 1.757 82 H HN 0.928 nan 8.280 nan 0.000 0.523 83 A N 4.277 127.068 122.820 -0.049 0.000 2.540 83 A HA 0.061 4.477 4.320 0.160 0.000 0.239 83 A C 0.068 177.802 177.584 0.250 0.000 1.061 83 A CA 0.036 52.082 52.037 0.015 0.000 0.758 83 A CB -0.154 18.792 19.000 -0.089 0.000 0.991 83 A HN 0.752 nan 8.150 nan 0.000 0.502 84 H N 1.653 120.782 119.070 0.097 0.000 2.580 84 H HA 0.465 5.121 4.556 0.166 0.000 0.322 84 H C -0.510 174.836 175.328 0.031 0.000 1.082 84 H CA 0.749 56.817 56.048 0.034 0.000 1.383 84 H CB 1.110 30.881 29.762 0.015 0.000 1.450 84 H HN 0.629 nan 8.280 nan 0.000 0.505 85 S N 4.003 119.521 115.700 -0.303 0.000 2.536 85 S HA 0.380 4.946 4.470 0.160 0.000 0.287 85 S C -1.302 173.176 174.600 -0.204 0.000 1.101 85 S CA -0.752 57.361 58.200 -0.144 0.000 0.950 85 S CB 1.252 64.427 63.200 -0.042 0.000 1.056 85 S HN 0.787 nan 8.310 nan 0.000 0.481 86 E N 3.201 123.334 120.200 -0.112 0.000 2.263 86 E HA 0.486 4.932 4.350 0.160 0.000 0.268 86 E C -1.317 175.172 176.600 -0.186 0.000 0.884 86 E CA -0.460 55.880 56.400 -0.100 0.000 0.766 86 E CB 1.931 31.608 29.700 -0.038 0.000 1.196 86 E HN 0.569 nan 8.360 nan 0.000 0.416 87 I N 2.180 122.638 120.570 -0.188 0.000 2.499 87 I HA 0.383 4.649 4.170 0.160 0.000 0.288 87 I C -0.773 175.201 176.117 -0.239 0.000 1.048 87 I CA -1.122 59.981 61.300 -0.328 0.000 1.062 87 I CB 2.069 39.855 38.000 -0.356 0.000 1.238 87 I HN 0.169 nan 8.210 nan 0.000 0.426 88 V N 6.426 126.163 119.914 -0.296 0.000 2.409 88 V HA 0.428 4.645 4.120 0.160 0.000 0.291 88 V C -1.052 174.904 176.094 -0.230 0.000 1.020 88 V CA -0.639 61.560 62.300 -0.169 0.000 0.848 88 V CB 1.458 33.219 31.823 -0.103 0.000 0.990 88 V HN 0.433 nan 8.190 nan 0.000 0.430 89 Y N 1.894 122.186 120.300 -0.013 0.000 2.393 89 Y HA 0.537 5.181 4.550 0.157 0.000 0.341 89 Y C 0.662 176.549 175.900 -0.021 0.000 0.988 89 Y CA -0.352 57.746 58.100 -0.002 0.000 1.078 89 Y CB 2.176 40.603 38.460 -0.056 0.000 1.203 89 Y HN 0.574 nan 8.280 nan 0.000 0.453 90 S N 2.743 118.532 115.700 0.149 0.000 2.562 90 S HA 0.368 4.935 4.470 0.160 0.000 0.275 90 S C 0.312 174.959 174.600 0.079 0.000 1.281 90 S CA -0.521 57.730 58.200 0.086 0.000 1.045 90 S CB 0.318 63.555 63.200 0.061 0.000 0.962 90 S HN 0.751 nan 8.310 nan 0.000 0.503 91 L N 3.123 124.377 121.223 0.051 0.000 2.667 91 L HA 0.325 4.761 4.340 0.160 0.000 0.232 91 L C 0.830 177.731 176.870 0.051 0.000 1.138 91 L CA -0.011 54.853 54.840 0.041 0.000 0.921 91 L CB -0.106 41.970 42.059 0.028 0.000 1.180 91 L HN 0.644 nan 8.230 nan 0.000 0.487 92 E N 1.055 121.284 120.200 0.048 0.000 2.415 92 E HA 0.119 4.565 4.350 0.160 0.000 0.263 92 E C 1.035 177.667 176.600 0.054 0.000 0.995 92 E CA 0.733 57.160 56.400 0.045 0.000 0.915 92 E CB 0.610 30.332 29.700 0.036 0.000 0.951 92 E HN 0.353 nan 8.360 nan 0.000 0.449 93 G N 3.323 112.157 108.800 0.057 0.000 2.153 93 G HA2 -0.277 3.779 3.960 0.160 0.000 0.252 93 G HA3 -0.277 3.779 3.960 0.160 0.000 0.252 93 G C 0.332 175.295 174.900 0.105 0.000 0.994 93 G CA 0.188 45.329 45.100 0.067 0.000 0.698 93 G HN 0.499 nan 8.290 nan 0.000 0.521 94 L N 0.435 121.733 121.223 0.125 0.000 3.083 94 L HA 0.320 4.756 4.340 0.160 0.000 0.286 94 L C 0.548 177.559 176.870 0.235 0.000 1.307 94 L CA -0.494 54.480 54.840 0.223 0.000 0.897 94 L CB 0.649 42.817 42.059 0.182 0.000 1.306 94 L HN -0.005 nan 8.230 nan 0.000 0.569 95 D N -0.601 119.886 120.400 0.144 0.000 2.355 95 D HA -0.136 4.601 4.640 0.160 0.000 0.218 95 D C 1.579 177.894 176.300 0.026 0.000 1.004 95 D CA 0.641 54.684 54.000 0.072 0.000 0.880 95 D CB 0.367 41.181 40.800 0.024 0.000 0.911 95 D HN 0.366 nan 8.370 nan 0.000 0.528 96 Y N 0.546 120.774 120.300 -0.120 0.000 2.352 96 Y HA -0.147 4.499 4.550 0.160 0.000 0.292 96 Y C 0.224 175.883 175.900 -0.402 0.000 1.136 96 Y CA 0.830 58.726 58.100 -0.340 0.000 1.227 96 Y CB -0.067 38.033 38.460 -0.600 0.000 0.991 96 Y HN -0.135 nan 8.280 nan 0.000 0.545 97 Y N 0.355 120.748 120.300 0.156 0.000 2.334 97 Y HA 0.164 4.811 4.550 0.162 0.000 0.328 97 Y C 1.147 177.034 175.900 -0.023 0.000 1.130 97 Y CA -0.810 57.344 58.100 0.090 0.000 1.163 97 Y CB 0.773 39.278 38.460 0.075 0.000 1.207 97 Y HN -0.003 nan 8.280 nan 0.000 0.471 98 D N 0.835 121.272 120.400 0.062 0.000 2.379 98 D HA 0.006 4.742 4.640 0.160 0.000 0.218 98 D C -0.606 175.400 176.300 -0.490 0.000 1.006 98 D CA 1.039 54.867 54.000 -0.287 0.000 0.893 98 D CB 0.445 40.968 40.800 -0.461 0.000 1.019 98 D HN 0.392 nan 8.370 nan 0.000 0.503 99 Y N -0.616 119.751 120.300 0.112 0.000 2.545 99 Y HA 0.370 5.017 4.550 0.161 0.000 0.348 99 Y C -0.724 175.242 175.900 0.110 0.000 1.002 99 Y CA -1.418 56.727 58.100 0.075 0.000 1.039 99 Y CB 1.538 40.002 38.460 0.007 0.000 1.271 99 Y HN -0.281 nan 8.280 nan 0.000 0.467 100 F N 2.442 122.460 119.950 0.114 0.000 2.415 100 F HA 0.571 5.193 4.527 0.158 0.000 0.348 100 F C -0.680 175.109 175.800 -0.019 0.000 1.119 100 F CA -0.830 57.172 58.000 0.004 0.000 1.069 100 F CB 0.775 39.758 39.000 -0.028 0.000 1.124 100 F HN 0.520 nan 8.300 nan 0.000 0.472 101 E N 3.790 123.569 120.200 -0.702 0.000 2.234 101 E HA 0.476 4.922 4.350 0.160 0.000 0.266 101 E C -1.154 174.972 176.600 -0.790 0.000 0.877 101 E CA -0.912 55.085 56.400 -0.672 0.000 0.758 101 E CB 2.341 31.868 29.700 -0.289 0.000 1.170 101 E HN 0.642 nan 8.360 nan 0.000 0.415 102 T N 1.827 115.946 114.554 -0.726 0.000 2.885 102 T HA 0.470 4.916 4.350 0.160 0.000 0.322 102 T C -1.735 172.630 174.700 -0.558 0.000 1.387 102 T CA -0.600 61.203 62.100 -0.495 0.000 1.041 102 T CB 0.527 69.203 68.868 -0.319 0.000 1.287 102 T HN 0.270 nan 8.240 nan 0.000 0.491 103 F N 2.359 122.034 119.950 -0.459 0.000 2.397 103 F HA 0.696 5.301 4.527 0.130 0.000 0.331 103 F C 0.568 176.073 175.800 -0.492 0.000 1.090 103 F CA -0.319 57.390 58.000 -0.484 0.000 1.065 103 F CB 1.712 40.352 39.000 -0.599 0.000 1.184 103 F HN 0.424 nan 8.300 nan 0.000 0.499 104 V N -0.285 119.413 119.914 -0.360 0.000 3.007 104 V HA 1.085 5.301 4.120 0.160 0.000 0.311 104 V C -0.474 175.279 176.094 -0.567 0.000 1.120 104 V CA -0.603 61.198 62.300 -0.832 0.000 0.980 104 V CB 1.284 32.238 31.823 -1.448 0.000 1.033 104 V HN 1.142 nan 8.190 nan 0.000 0.429 105 G N 0.447 108.906 108.800 -0.567 0.000 2.321 105 G HA2 0.452 4.508 3.960 0.160 0.000 0.298 105 G HA3 0.452 4.508 3.960 0.160 0.000 0.298 105 G C -1.298 173.729 174.900 0.213 0.000 1.385 105 G CA -0.219 44.883 45.100 0.003 0.000 0.856 105 G HN 1.303 nan 8.290 nan 0.000 0.584 106 V N 1.836 121.864 119.914 0.189 0.000 2.493 106 V HA 0.130 4.346 4.120 0.160 0.000 0.292 106 V C 0.864 177.012 176.094 0.090 0.000 1.016 106 V CA 0.010 62.383 62.300 0.123 0.000 1.097 106 V CB 1.177 33.034 31.823 0.058 0.000 0.947 106 V HN 0.689 nan 8.190 nan 0.000 0.479 107 D N 4.554 125.017 120.400 0.105 0.000 2.458 107 D HA -0.022 4.714 4.640 0.160 0.000 0.243 107 D C 0.822 177.152 176.300 0.049 0.000 1.146 107 D CA -0.193 53.865 54.000 0.097 0.000 0.877 107 D CB 1.063 41.953 40.800 0.151 0.000 1.176 107 D HN 0.508 nan 8.370 nan 0.000 0.461 108 Q N 2.330 122.154 119.800 0.041 0.000 2.515 108 Q HA -0.121 4.315 4.340 0.160 0.000 0.212 108 Q C 1.566 177.565 176.000 -0.001 0.000 0.970 108 Q CA 0.358 56.168 55.803 0.013 0.000 0.941 108 Q CB 0.035 28.778 28.738 0.009 0.000 0.998 108 Q HN 0.733 nan 8.270 nan 0.000 0.518 109 E N -0.670 119.536 120.200 0.010 0.000 2.265 109 E HA -0.137 4.309 4.350 0.160 0.000 0.196 109 E C 0.836 177.392 176.600 -0.074 0.000 0.996 109 E CA 0.728 57.124 56.400 -0.006 0.000 0.832 109 E CB 0.064 29.790 29.700 0.043 0.000 0.756 109 E HN 0.130 nan 8.360 nan 0.000 0.491 110 M N 1.001 120.534 119.600 -0.112 0.000 2.549 110 M HA 0.349 4.925 4.480 0.160 0.000 0.273 110 M C 0.230 176.474 176.300 -0.093 0.000 1.213 110 M CA -0.626 54.571 55.300 -0.171 0.000 0.976 110 M CB 0.065 32.489 32.600 -0.292 0.000 1.457 110 M HN 0.084 nan 8.290 nan 0.000 0.485 111 A N 0.256 123.043 122.820 -0.055 0.000 2.531 111 A HA 0.442 4.859 4.320 0.160 0.000 0.236 111 A C 1.459 179.020 177.584 -0.037 0.000 1.062 111 A CA 0.871 52.887 52.037 -0.035 0.000 0.760 111 A CB -0.424 18.562 19.000 -0.022 0.000 0.995 111 A HN 0.947 nan 8.150 nan 0.000 0.501 112 G N 1.559 110.341 108.800 -0.029 0.000 2.198 112 G HA2 -0.113 3.943 3.960 0.160 0.000 0.260 112 G HA3 -0.113 3.943 3.960 0.160 0.000 0.260 112 G C 0.447 175.327 174.900 -0.034 0.000 1.025 112 G CA 1.428 46.511 45.100 -0.027 0.000 0.769 112 G HN 2.232 nan 8.290 nan 0.000 0.507 113 T N -4.311 110.217 114.554 -0.044 0.000 2.804 113 T HA 0.667 5.113 4.350 0.160 0.000 0.272 113 T C 1.488 176.162 174.700 -0.042 0.000 0.986 113 T CA 0.430 62.499 62.100 -0.051 0.000 0.999 113 T CB 1.503 70.323 68.868 -0.081 0.000 1.307 113 T HN 1.273 nan 8.240 nan 0.000 0.586 114 V N -1.388 118.501 119.914 -0.042 0.000 3.592 114 V HA 0.513 4.729 4.120 0.160 0.000 0.272 114 V C 1.253 177.325 176.094 -0.037 0.000 1.228 114 V CA -0.078 62.203 62.300 -0.033 0.000 1.173 114 V CB -2.025 29.782 31.823 -0.026 0.000 0.873 114 V HN 1.061 nan 8.190 nan 0.000 0.476 115 A N 1.777 124.566 122.820 -0.052 0.000 2.573 115 A HA 0.453 4.870 4.320 0.160 0.000 0.250 115 A C 0.720 178.279 177.584 -0.042 0.000 1.049 115 A CA 1.060 53.062 52.037 -0.058 0.000 0.767 115 A CB -0.560 18.398 19.000 -0.071 0.000 0.965 115 A HN 1.530 nan 8.150 nan 0.000 0.514 116 S N 2.260 117.929 115.700 -0.050 0.000 2.689 116 S HA 0.696 5.263 4.470 0.160 0.000 0.274 116 S C -0.590 173.970 174.600 -0.068 0.000 1.176 116 S CA -0.289 57.887 58.200 -0.041 0.000 1.014 116 S CB 0.414 63.598 63.200 -0.027 0.000 1.071 116 S HN 1.525 nan 8.310 nan 0.000 0.478 117 I N -0.710 119.812 120.570 -0.080 0.000 3.195 117 I HA 0.932 5.198 4.170 0.160 0.000 0.313 117 I C -0.863 175.169 176.117 -0.140 0.000 1.237 117 I CA -1.074 60.129 61.300 -0.160 0.000 0.963 117 I CB 2.072 39.889 38.000 -0.306 0.000 1.278 117 I HN 0.728 nan 8.210 nan 0.000 0.460 118 S N 1.119 116.691 115.700 -0.213 0.000 2.570 118 S HA 0.770 5.336 4.470 0.160 0.000 0.286 118 S C -1.299 173.146 174.600 -0.259 0.000 1.099 118 S CA -0.601 57.523 58.200 -0.126 0.000 0.913 118 S CB 1.646 64.817 63.200 -0.048 0.000 1.085 118 S HN 0.506 nan 8.310 nan 0.000 0.480 119 F N 0.760 120.729 119.950 0.032 0.000 2.458 119 F HA 0.552 5.092 4.527 0.021 0.000 0.336 119 F C 0.550 176.447 175.800 0.161 0.000 1.114 119 F CA -0.433 57.653 58.000 0.144 0.000 0.987 119 F CB 1.918 41.063 39.000 0.242 0.000 1.130 119 F HN 0.629 nan 8.300 nan 0.000 0.458 120 E N 2.238 122.678 120.200 0.400 0.000 2.234 120 E HA 0.609 5.055 4.350 0.160 0.000 0.266 120 E C -1.429 175.432 176.600 0.436 0.000 0.877 120 E CA -0.894 55.690 56.400 0.306 0.000 0.758 120 E CB 2.976 32.830 29.700 0.257 0.000 1.170 120 E HN 0.255 nan 8.360 nan 0.000 0.415 121 V N 3.304 123.422 119.914 0.340 0.000 2.495 121 V HA 0.398 4.615 4.120 0.160 0.000 0.298 121 V C -1.130 175.003 176.094 0.065 0.000 1.031 121 V CA -0.746 61.755 62.300 0.335 0.000 0.871 121 V CB 0.708 32.789 31.823 0.431 0.000 0.988 121 V HN 0.602 nan 8.190 nan 0.000 0.432 122 Y N 4.310 124.694 120.300 0.140 0.000 2.446 122 Y HA 0.725 5.370 4.550 0.159 0.000 0.345 122 Y C -0.249 175.687 175.900 0.061 0.000 0.984 122 Y CA -0.797 57.360 58.100 0.095 0.000 1.058 122 Y CB 2.093 40.595 38.460 0.069 0.000 1.220 122 Y HN 0.406 nan 8.280 nan 0.000 0.455 123 L N 3.455 124.791 121.223 0.188 0.000 2.372 123 L HA 0.368 4.804 4.340 0.160 0.000 0.274 123 L C -1.016 175.922 176.870 0.114 0.000 0.988 123 L CA -0.782 54.130 54.840 0.120 0.000 0.833 123 L CB 1.564 43.677 42.059 0.089 0.000 1.236 123 L HN 0.722 nan 8.230 nan 0.000 0.410 124 D N 2.707 123.163 120.400 0.092 0.000 2.697 124 D HA -0.241 4.495 4.640 0.160 0.000 0.235 124 D C 0.603 176.959 176.300 0.094 0.000 1.167 124 D CA 1.081 55.126 54.000 0.074 0.000 0.656 124 D CB -0.849 39.983 40.800 0.054 0.000 1.025 124 D HN 0.840 nan 8.370 nan 0.000 0.419 125 N N -0.879 117.896 118.700 0.126 0.000 2.828 125 N HA -0.240 4.596 4.740 0.160 0.000 0.248 125 N C -1.083 174.570 175.510 0.237 0.000 1.044 125 N CA 1.716 54.852 53.050 0.145 0.000 0.851 125 N CB -0.290 38.238 38.487 0.069 0.000 1.136 125 N HN 0.644 nan 8.380 nan 0.000 0.572 126 E N 0.552 120.895 120.200 0.239 0.000 2.158 126 E HA 0.180 4.626 4.350 0.160 0.000 0.271 126 E C -0.383 176.268 176.600 0.085 0.000 0.911 126 E CA -0.811 55.690 56.400 0.168 0.000 0.767 126 E CB 1.516 31.270 29.700 0.091 0.000 1.120 126 E HN 0.128 nan 8.360 nan 0.000 0.405 127 K N 2.572 122.912 120.400 -0.100 0.000 2.378 127 K HA 0.060 4.477 4.320 0.160 0.000 0.288 127 K C 0.707 177.194 176.600 -0.188 0.000 1.057 127 K CA -0.029 55.959 56.287 -0.499 0.000 0.971 127 K CB 0.488 32.655 32.500 -0.555 0.000 0.975 127 K HN 0.422 nan 8.250 nan 0.000 0.475 128 V N 2.264 122.110 119.914 -0.115 0.000 3.645 128 V HA 0.363 4.579 4.120 0.160 0.000 0.275 128 V C -0.167 176.009 176.094 0.137 0.000 1.356 128 V CA -0.239 62.080 62.300 0.033 0.000 1.051 128 V CB -0.407 31.467 31.823 0.085 0.000 0.828 128 V HN 0.613 nan 8.190 nan 0.000 0.441 129 F N 0.874 120.785 119.950 -0.066 0.000 2.596 129 F HA 0.768 5.363 4.527 0.114 0.000 0.311 129 F C -1.957 173.830 175.800 -0.021 0.000 1.116 129 F CA -0.834 57.157 58.000 -0.015 0.000 0.957 129 F CB 2.098 41.125 39.000 0.045 0.000 1.250 129 F HN -0.017 nan 8.300 nan 0.000 0.444 130 D N 2.600 122.465 120.400 -0.892 0.000 2.736 130 D HA 0.180 4.916 4.640 0.160 0.000 0.243 130 D C 0.270 175.993 176.300 -0.963 0.000 1.304 130 D CA 0.155 53.728 54.000 -0.712 0.000 0.934 130 D CB 2.232 42.841 40.800 -0.318 0.000 1.382 130 D HN 0.577 nan 8.370 nan 0.000 0.571 131 S N 2.295 117.536 115.700 -0.766 0.000 2.428 131 S HA 0.238 4.804 4.470 0.160 0.000 0.230 131 S C 1.288 175.814 174.600 -0.124 0.000 1.014 131 S CA 1.041 59.039 58.200 -0.338 0.000 0.957 131 S CB -0.364 62.947 63.200 0.185 0.000 0.784 131 S HN 1.012 nan 8.310 nan 0.000 0.499 132 G N 1.004 109.739 108.800 -0.108 0.000 2.750 132 G HA2 -0.164 3.892 3.960 0.160 0.000 0.228 132 G HA3 -0.164 3.892 3.960 0.160 0.000 0.228 132 G C -0.580 174.321 174.900 0.000 0.000 1.367 132 G CA -0.335 44.737 45.100 -0.048 0.000 0.871 132 G HN 1.074 nan 8.290 nan 0.000 0.560 133 L N 0.531 121.754 121.223 0.001 0.000 2.477 133 L HA 0.640 5.076 4.340 0.160 0.000 0.272 133 L C 0.773 177.663 176.870 0.032 0.000 1.157 133 L CA 0.671 55.516 54.840 0.008 0.000 0.889 133 L CB 0.032 42.092 42.059 0.001 0.000 1.158 133 L HN 0.535 nan 8.230 nan 0.000 0.473 134 M N 5.342 124.970 119.600 0.047 0.000 2.321 134 M HA 0.469 5.045 4.480 0.160 0.000 0.315 134 M C 0.078 176.402 176.300 0.041 0.000 1.052 134 M CA -0.599 54.745 55.300 0.072 0.000 0.936 134 M CB 1.970 34.664 32.600 0.157 0.000 1.639 134 M HN 0.744 nan 8.290 nan 0.000 0.433 135 T N -1.148 113.425 114.554 0.032 0.000 2.804 135 T HA 0.551 4.997 4.350 0.160 0.000 0.272 135 T C 1.237 175.946 174.700 0.015 0.000 0.986 135 T CA -0.229 61.878 62.100 0.013 0.000 0.999 135 T CB 0.931 69.801 68.868 0.003 0.000 1.307 135 T HN 0.751 nan 8.240 nan 0.000 0.586 136 G N -0.068 108.732 108.800 -0.001 0.000 2.505 136 G HA2 -0.206 3.850 3.960 0.160 0.000 0.220 136 G HA3 -0.206 3.850 3.960 0.160 0.000 0.220 136 G C 0.909 175.812 174.900 0.005 0.000 1.145 136 G CA 1.293 46.390 45.100 -0.005 0.000 0.761 136 G HN 0.788 nan 8.290 nan 0.000 0.571 137 D N -0.552 119.853 120.400 0.008 0.000 2.424 137 D HA 0.172 4.908 4.640 0.160 0.000 0.220 137 D C 0.305 176.616 176.300 0.020 0.000 1.150 137 D CA -0.184 53.822 54.000 0.010 0.000 0.831 137 D CB -0.001 40.802 40.800 0.004 0.000 0.981 137 D HN 0.037 nan 8.370 nan 0.000 0.500 138 T N 0.740 115.311 114.554 0.029 0.000 2.799 138 T HA 0.118 4.564 4.350 0.160 0.000 0.296 138 T C 0.339 175.067 174.700 0.047 0.000 0.947 138 T CA -0.047 62.077 62.100 0.040 0.000 1.141 138 T CB 0.955 69.854 68.868 0.052 0.000 0.891 138 T HN 0.022 nan 8.240 nan 0.000 0.533 139 T N 4.905 119.487 114.554 0.046 0.000 2.933 139 T HA 0.031 4.477 4.350 0.160 0.000 0.306 139 T C 0.950 175.692 174.700 0.071 0.000 1.045 139 T CA -0.287 61.844 62.100 0.052 0.000 1.143 139 T CB 0.169 69.069 68.868 0.052 0.000 1.003 139 T HN 0.686 nan 8.240 nan 0.000 0.540 140 Q N 2.465 122.311 119.800 0.077 0.000 2.369 140 Q HA 0.125 4.561 4.340 0.160 0.000 0.295 140 Q C -0.460 175.617 176.000 0.129 0.000 1.075 140 Q CA 0.200 56.060 55.803 0.096 0.000 0.941 140 Q CB 0.539 29.356 28.738 0.133 0.000 1.260 140 Q HN 0.472 nan 8.270 nan 0.000 0.417 141 K N 1.110 121.565 120.400 0.091 0.000 2.156 141 K HA 0.287 4.703 4.320 0.160 0.000 0.250 141 K C -0.975 175.602 176.600 -0.039 0.000 0.955 141 K CA -0.985 55.357 56.287 0.092 0.000 0.855 141 K CB 1.175 33.794 32.500 0.198 0.000 1.101 141 K HN 0.545 nan 8.250 nan 0.000 0.434 142 H N 2.196 121.107 119.070 -0.265 0.000 2.725 142 H HA 0.238 4.888 4.556 0.157 0.000 0.283 142 H C -1.171 173.790 175.328 -0.613 0.000 1.110 142 H CA -0.752 54.908 56.048 -0.646 0.000 1.289 142 H CB 0.129 29.529 29.762 -0.604 0.000 1.400 142 H HN 0.190 nan 8.280 nan 0.000 0.493 143 V N 5.747 125.348 119.914 -0.522 0.000 2.583 143 V HA 0.227 4.443 4.120 0.160 0.000 0.287 143 V C 0.475 176.254 176.094 -0.525 0.000 1.051 143 V CA -0.235 61.665 62.300 -0.665 0.000 1.010 143 V CB 1.023 32.325 31.823 -0.867 0.000 0.988 143 V HN 0.666 nan 8.190 nan 0.000 0.478 144 K N 4.182 124.336 120.400 -0.411 0.000 2.731 144 K HA 0.548 4.965 4.320 0.160 0.000 0.257 144 K C -1.434 175.106 176.600 -0.101 0.000 1.032 144 K CA -0.446 55.650 56.287 -0.320 0.000 0.983 144 K CB 1.811 34.037 32.500 -0.457 0.000 1.248 144 K HN 0.622 nan 8.250 nan 0.000 0.484 145 V N 1.134 121.083 119.914 0.058 0.000 2.604 145 V HA 0.693 4.910 4.120 0.160 0.000 0.305 145 V C -2.592 173.676 176.094 0.291 0.000 1.043 145 V CA -2.523 59.884 62.300 0.179 0.000 0.888 145 V CB 1.232 33.157 31.823 0.170 0.000 0.995 145 V HN 0.560 nan 8.190 nan 0.000 0.429 146 P HA 0.306 nan 4.420 nan 0.000 0.271 146 P C 0.386 177.690 177.300 0.007 0.000 1.216 146 P CA 0.023 63.130 63.100 0.013 0.000 0.771 146 P CB 1.160 32.843 31.700 -0.028 0.000 0.864 147 I N -1.164 119.378 120.570 -0.048 0.000 4.081 147 I HA 0.413 4.679 4.170 0.160 0.000 0.333 147 I C 0.662 176.768 176.117 -0.018 0.000 1.413 147 I CA -0.663 60.640 61.300 0.006 0.000 1.110 147 I CB 0.259 38.288 38.000 0.050 0.000 1.082 147 I HN 0.066 nan 8.210 nan 0.000 0.402 148 A N 1.778 124.560 122.820 -0.063 0.000 2.520 148 A HA 0.441 4.857 4.320 0.160 0.000 0.245 148 A C 1.548 179.118 177.584 -0.024 0.000 1.072 148 A CA 0.667 52.672 52.037 -0.053 0.000 0.761 148 A CB -0.736 18.213 19.000 -0.084 0.000 1.004 148 A HN 1.267 nan 8.150 nan 0.000 0.499 149 G N 1.706 110.498 108.800 -0.013 0.000 2.160 149 G HA2 -0.205 3.851 3.960 0.160 0.000 0.251 149 G HA3 -0.205 3.851 3.960 0.160 0.000 0.251 149 G C 0.078 174.983 174.900 0.009 0.000 1.008 149 G CA 0.687 45.785 45.100 -0.002 0.000 0.724 149 G HN 0.753 nan 8.290 nan 0.000 0.514 150 K N -0.220 120.188 120.400 0.014 0.000 2.203 150 K HA 0.516 4.932 4.320 0.160 0.000 0.251 150 K C 0.503 177.118 176.600 0.025 0.000 0.944 150 K CA -1.025 55.276 56.287 0.023 0.000 0.829 150 K CB 1.362 33.880 32.500 0.029 0.000 1.125 150 K HN 0.067 nan 8.250 nan 0.000 0.430 151 N N 0.171 118.887 118.700 0.028 0.000 2.317 151 N HA 0.042 4.878 4.740 0.160 0.000 0.199 151 N C -0.571 174.958 175.510 0.031 0.000 1.145 151 N CA 0.389 53.456 53.050 0.028 0.000 0.882 151 N CB 1.070 39.572 38.487 0.025 0.000 1.113 151 N HN 0.449 nan 8.380 nan 0.000 0.486 152 T N 1.514 116.087 114.554 0.032 0.000 2.879 152 T HA 0.414 4.860 4.350 0.160 0.000 0.290 152 T C -1.060 173.660 174.700 0.033 0.000 0.993 152 T CA -0.502 61.619 62.100 0.035 0.000 0.975 152 T CB 2.398 71.285 68.868 0.031 0.000 0.981 152 T HN -0.070 nan 8.240 nan 0.000 0.439 153 L N 3.165 124.401 121.223 0.022 0.000 2.305 153 L HA 0.710 5.146 4.340 0.160 0.000 0.284 153 L C -0.440 176.446 176.870 0.027 0.000 1.013 153 L CA -0.317 54.509 54.840 -0.023 0.000 0.819 153 L CB 1.010 42.959 42.059 -0.184 0.000 1.227 153 L HN 0.539 nan 8.230 nan 0.000 0.417 154 K N 5.903 126.341 120.400 0.064 0.000 2.376 154 K HA 0.598 5.014 4.320 0.160 0.000 0.257 154 K C -1.776 174.917 176.600 0.155 0.000 0.939 154 K CA -0.606 55.728 56.287 0.079 0.000 0.809 154 K CB 1.106 33.631 32.500 0.042 0.000 1.121 154 K HN 0.727 nan 8.250 nan 0.000 0.425 155 L N 4.359 125.633 121.223 0.086 0.000 2.296 155 L HA 0.545 4.981 4.340 0.160 0.000 0.286 155 L C -0.782 176.206 176.870 0.196 0.000 1.023 155 L CA -1.251 53.683 54.840 0.156 0.000 0.812 155 L CB 1.764 43.747 42.059 -0.126 0.000 1.223 155 L HN 0.283 nan 8.230 nan 0.000 0.421 156 V N 3.861 123.966 119.914 0.319 0.000 2.588 156 V HA 0.458 4.674 4.120 0.160 0.000 0.304 156 V C -0.222 175.946 176.094 0.124 0.000 1.042 156 V CA -0.654 61.740 62.300 0.156 0.000 0.877 156 V CB 2.440 34.367 31.823 0.172 0.000 0.996 156 V HN 0.444 nan 8.190 nan 0.000 0.425 157 V N 4.909 124.759 119.914 -0.108 0.000 2.378 157 V HA 0.484 4.701 4.120 0.160 0.000 0.288 157 V C 0.009 175.877 176.094 -0.377 0.000 1.016 157 V CA -0.850 61.258 62.300 -0.320 0.000 0.840 157 V CB 1.347 32.959 31.823 -0.353 0.000 0.994 157 V HN 0.840 nan 8.190 nan 0.000 0.431 158 K N 2.287 122.520 120.400 -0.278 0.000 2.210 158 K HA 0.404 4.820 4.320 0.160 0.000 0.236 158 K C 0.484 177.025 176.600 -0.097 0.000 1.016 158 K CA -0.605 55.614 56.287 -0.113 0.000 0.913 158 K CB 0.971 33.472 32.500 0.002 0.000 1.141 158 K HN 0.774 nan 8.250 nan 0.000 0.462 159 D N -0.202 120.200 120.400 0.004 0.000 2.325 159 D HA 0.069 4.805 4.640 0.160 0.000 0.225 159 D C 0.859 177.145 176.300 -0.023 0.000 1.096 159 D CA 0.269 54.264 54.000 -0.009 0.000 0.844 159 D CB 0.091 40.919 40.800 0.046 0.000 0.925 159 D HN 0.773 nan 8.370 nan 0.000 0.513 160 G N 0.032 108.813 108.800 -0.031 0.000 2.189 160 G HA2 -0.243 3.813 3.960 0.160 0.000 0.267 160 G HA3 -0.243 3.813 3.960 0.160 0.000 0.267 160 G C 1.218 176.113 174.900 -0.009 0.000 0.975 160 G CA 0.532 45.616 45.100 -0.025 0.000 0.644 160 G HN 1.443 nan 8.290 nan 0.000 0.537 161 G N -0.754 108.047 108.800 0.001 0.000 2.157 161 G HA2 -0.058 3.999 3.960 0.160 0.000 0.248 161 G HA3 -0.058 3.999 3.960 0.160 0.000 0.248 161 G C 0.564 175.466 174.900 0.003 0.000 0.979 161 G CA 1.318 46.421 45.100 0.004 0.000 0.650 161 G HN 1.476 nan 8.290 nan 0.000 0.529 162 D N -0.132 120.269 120.400 0.002 0.000 3.094 162 D HA 0.501 5.237 4.640 0.160 0.000 0.267 162 D C 1.212 177.517 176.300 0.007 0.000 1.542 162 D CA 1.133 55.134 54.000 0.002 0.000 1.157 162 D CB -0.245 40.554 40.800 -0.002 0.000 1.098 162 D HN 1.131 nan 8.370 nan 0.000 0.340 163 S N -0.858 114.848 115.700 0.010 0.000 2.656 163 S HA 0.367 4.934 4.470 0.160 0.000 0.273 163 S C 0.313 174.932 174.600 0.031 0.000 1.168 163 S CA -0.634 57.578 58.200 0.021 0.000 0.817 163 S CB 0.710 63.921 63.200 0.017 0.000 1.146 163 S HN 0.484 nan 8.310 nan 0.000 0.475 164 I N -0.565 120.043 120.570 0.063 0.000 3.564 164 I HA 0.405 4.671 4.170 0.160 0.000 0.294 164 I C 1.008 177.206 176.117 0.135 0.000 1.289 164 I CA -0.284 61.086 61.300 0.118 0.000 1.325 164 I CB -0.974 37.153 38.000 0.211 0.000 1.039 164 I HN 0.701 nan 8.210 nan 0.000 0.474 165 G N 0.776 109.610 108.800 0.057 0.000 2.254 165 G HA2 0.225 4.281 3.960 0.160 0.000 0.253 165 G HA3 0.225 4.281 3.960 0.160 0.000 0.253 165 G C 0.715 175.620 174.900 0.009 0.000 1.246 165 G CA 0.445 45.559 45.100 0.023 0.000 0.946 165 G HN 0.463 nan 8.290 nan 0.000 0.474 166 S N 1.134 116.851 115.700 0.028 0.000 3.084 166 S HA -0.170 4.396 4.470 0.160 0.000 0.277 166 S C 0.540 175.120 174.600 -0.033 0.000 1.295 166 S CA 1.121 59.304 58.200 -0.029 0.000 1.170 166 S CB -0.970 62.176 63.200 -0.090 0.000 1.412 166 S HN 0.777 nan 8.310 nan 0.000 0.669 167 D N 2.209 122.527 120.400 -0.137 0.000 2.885 167 D HA 0.118 4.854 4.640 0.160 0.000 0.234 167 D C 0.331 176.312 176.300 -0.531 0.000 1.129 167 D CA 0.213 54.010 54.000 -0.339 0.000 0.991 167 D CB -0.414 40.193 40.800 -0.322 0.000 1.137 167 D HN 0.629 nan 8.370 nan 0.000 0.459 168 H N 0.184 119.020 119.070 -0.389 0.000 2.864 168 H HA 0.382 5.030 4.556 0.153 0.000 0.281 168 H C 0.957 176.232 175.328 -0.089 0.000 1.093 168 H CA -0.565 55.372 56.048 -0.184 0.000 1.453 168 H CB 0.924 30.681 29.762 -0.008 0.000 1.462 168 H HN 0.154 nan 8.280 nan 0.000 0.480 169 G N 2.308 111.118 108.800 0.017 0.000 2.372 169 G HA2 0.336 4.392 3.960 0.160 0.000 0.323 169 G HA3 0.336 4.392 3.960 0.160 0.000 0.323 169 G C -0.604 174.403 174.900 0.177 0.000 1.152 169 G CA -0.436 44.726 45.100 0.103 0.000 0.906 169 G HN 0.454 nan 8.290 nan 0.000 0.460 170 S N 0.387 116.189 115.700 0.170 0.000 2.503 170 S HA 0.557 5.123 4.470 0.160 0.000 0.301 170 S C -1.087 173.426 174.600 -0.146 0.000 1.087 170 S CA -0.395 57.860 58.200 0.090 0.000 1.042 170 S CB 1.153 64.421 63.200 0.113 0.000 1.043 170 S HN 0.420 nan 8.310 nan 0.000 0.489 171 F N 2.009 122.017 119.950 0.095 0.000 2.303 171 F HA 0.412 5.072 4.527 0.221 0.000 0.368 171 F C 1.160 176.910 175.800 -0.084 0.000 1.105 171 F CA -0.559 57.438 58.000 -0.005 0.000 1.153 171 F CB 0.701 39.772 39.000 0.119 0.000 1.362 171 F HN 0.666 nan 8.300 nan 0.000 0.511 172 G N 1.641 110.345 108.800 -0.160 0.000 2.349 172 G HA2 0.298 4.354 3.960 0.160 0.000 0.281 172 G HA3 0.298 4.354 3.960 0.160 0.000 0.281 172 G C 0.079 174.729 174.900 -0.417 0.000 1.182 172 G CA -0.225 44.553 45.100 -0.537 0.000 0.899 172 G HN 0.783 nan 8.290 nan 0.000 0.455 173 D N 0.081 120.395 120.400 -0.143 0.000 2.945 173 D HA -0.167 4.569 4.640 0.160 0.000 0.225 173 D C 1.063 177.455 176.300 0.154 0.000 1.158 173 D CA 1.057 55.128 54.000 0.118 0.000 0.805 173 D CB -1.158 39.754 40.800 0.187 0.000 1.098 173 D HN 0.912 nan 8.370 nan 0.000 0.426 174 A N 1.075 123.978 122.820 0.138 0.000 2.537 174 A HA 0.363 4.779 4.320 0.160 0.000 0.260 174 A C 0.774 178.464 177.584 0.177 0.000 1.082 174 A CA 1.142 53.262 52.037 0.139 0.000 0.765 174 A CB 0.170 19.309 19.000 0.232 0.000 1.019 174 A HN 0.407 nan 8.150 nan 0.000 0.507 175 K N 2.256 122.679 120.400 0.038 0.000 2.555 175 K HA 0.679 5.095 4.320 0.160 0.000 0.279 175 K C -1.764 174.801 176.600 -0.059 0.000 0.986 175 K CA -0.949 55.274 56.287 -0.107 0.000 0.880 175 K CB 1.090 33.351 32.500 -0.397 0.000 1.474 175 K HN 0.393 nan 8.250 nan 0.000 0.433 176 L N 1.300 122.391 121.223 -0.221 0.000 2.295 176 L HA 0.477 4.913 4.340 0.160 0.000 0.285 176 L C -0.026 176.704 176.870 -0.234 0.000 1.035 176 L CA -0.623 54.081 54.840 -0.227 0.000 0.806 176 L CB 1.808 43.576 42.059 -0.484 0.000 1.214 176 L HN 0.862 nan 8.230 nan 0.000 0.426 177 T N 0.000 114.616 114.554 0.103 0.000 3.816 177 T HA 0.000 4.446 4.350 0.160 0.000 0.228 177 T CA 0.000 62.258 62.100 0.263 0.000 1.349 177 T CB 0.000 68.944 68.868 0.126 0.000 0.612 177 T HN 0.000 nan 8.240 nan 0.000 0.658