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 3e8l_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.122 176.117 0.008 0.000 1.063 16 I CA 0.000 61.310 61.300 0.017 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 17 V N 4.213 124.141 119.914 0.023 0.000 2.427 17 V HA 0.702 4.819 4.120 -0.006 0.000 0.286 17 V C 1.141 177.245 176.094 0.017 0.000 1.034 17 V CA 0.633 62.941 62.300 0.013 0.000 0.893 17 V CB 1.382 33.216 31.823 0.018 0.000 0.982 17 V HN 1.145 nan 8.190 nan 0.000 0.452 18 G N 3.574 112.377 108.800 0.006 0.000 2.143 18 G HA2 -0.154 3.803 3.960 -0.006 0.000 0.248 18 G HA3 -0.154 3.803 3.960 -0.006 0.000 0.248 18 G C 0.476 175.391 174.900 0.025 0.000 0.991 18 G CA 0.215 45.316 45.100 0.003 0.000 0.689 18 G HN 1.291 nan 8.290 nan 0.000 0.522 19 G N -0.793 108.020 108.800 0.023 0.000 2.606 19 G HA2 0.851 4.808 3.960 -0.006 0.000 0.262 19 G HA3 0.851 4.808 3.960 -0.006 0.000 0.262 19 G C -0.267 174.684 174.900 0.086 0.000 1.394 19 G CA -0.395 44.723 45.100 0.030 0.000 1.044 19 G HN 1.218 nan 8.290 nan 0.000 0.553 20 Y N -3.151 117.136 120.300 -0.023 0.000 2.633 20 Y HA 0.703 5.250 4.550 -0.005 0.000 0.339 20 Y C 0.020 175.900 175.900 -0.034 0.000 1.045 20 Y CA -1.398 56.687 58.100 -0.024 0.000 1.098 20 Y CB 0.545 38.992 38.460 -0.021 0.000 1.296 20 Y HN 0.394 nan 8.280 nan 0.000 0.494 21 T N 1.590 116.208 114.554 0.106 0.000 2.817 21 T HA 0.059 4.406 4.350 -0.006 0.000 0.295 21 T C 0.872 175.592 174.700 0.034 0.000 0.958 21 T CA -0.241 61.867 62.100 0.013 0.000 1.157 21 T CB 0.196 69.100 68.868 0.059 0.000 0.898 21 T HN 0.910 nan 8.240 nan 0.000 0.536 22 c N 2.712 121.222 118.600 -0.151 0.000 2.393 22 c HA 0.266 4.833 4.570 -0.006 0.000 0.276 22 c C 1.704 175.818 174.090 0.040 0.000 1.215 22 c CA 0.631 56.896 56.329 -0.105 0.000 1.743 22 c CB -1.655 40.728 42.510 -0.210 0.000 2.044 22 c HN 1.256 nan 8.230 nan 0.000 0.464 23 G N -0.763 108.043 108.800 0.009 0.000 3.069 23 G HA2 0.425 4.381 3.960 -0.006 0.000 0.686 23 G HA3 0.425 4.381 3.960 -0.006 0.000 0.686 23 G C -0.411 174.490 174.900 0.001 0.000 1.161 23 G CA -0.439 44.675 45.100 0.024 0.000 0.804 23 G HN 1.206 nan 8.290 nan 0.000 0.608 24 A N 1.814 124.642 122.820 0.013 0.000 2.583 24 A HA 0.429 4.745 4.320 -0.006 0.000 0.249 24 A C 1.476 179.061 177.584 0.001 0.000 1.035 24 A CA 1.583 53.629 52.037 0.015 0.000 0.777 24 A CB -0.642 18.373 19.000 0.025 0.000 0.942 24 A HN 2.217 nan 8.150 nan 0.000 0.516 25 N N -0.064 118.631 118.700 -0.009 0.000 2.828 25 N HA -0.246 4.490 4.740 -0.006 0.000 0.248 25 N C 0.850 176.334 175.510 -0.044 0.000 1.044 25 N CA 1.289 54.326 53.050 -0.023 0.000 0.851 25 N CB -1.576 36.909 38.487 -0.003 0.000 1.136 25 N HN 1.018 nan 8.380 nan 0.000 0.572 26 T N -3.341 111.182 114.554 -0.052 0.000 3.160 26 T HA 0.181 4.527 4.350 -0.006 0.000 0.257 26 T C 0.535 175.178 174.700 -0.096 0.000 1.147 26 T CA 0.577 62.652 62.100 -0.042 0.000 1.064 26 T CB 0.348 69.211 68.868 -0.009 0.000 0.949 26 T HN 0.066 nan 8.240 nan 0.000 0.526 27 V N 3.241 123.034 119.914 -0.202 0.000 2.384 27 V HA 0.306 4.423 4.120 -0.006 0.000 0.257 27 V C -1.773 174.026 176.094 -0.491 0.000 0.969 27 V CA -1.554 60.472 62.300 -0.456 0.000 0.910 27 V CB 1.275 32.786 31.823 -0.520 0.000 1.150 27 V HN 0.166 nan 8.190 nan 0.000 0.481 28 P HA -0.101 nan 4.420 nan 0.000 0.230 28 P C 0.953 178.218 177.300 -0.059 0.000 1.158 28 P CA 0.954 63.988 63.100 -0.110 0.000 0.769 28 P CB 0.040 31.743 31.700 0.005 0.000 0.807 29 Y N -1.456 118.857 120.300 0.020 0.000 2.482 29 Y HA 0.379 4.926 4.550 -0.006 0.000 0.270 29 Y C 1.137 177.059 175.900 0.037 0.000 1.152 29 Y CA -1.030 57.088 58.100 0.029 0.000 1.292 29 Y CB -1.231 37.245 38.460 0.026 0.000 1.070 29 Y HN -0.165 nan 8.280 nan 0.000 0.528 30 Q N 2.801 122.470 119.800 -0.218 0.000 2.297 30 Q HA 0.430 4.766 4.340 -0.006 0.000 0.267 30 Q C -0.422 175.633 176.000 0.091 0.000 1.006 30 Q CA -0.340 55.419 55.803 -0.072 0.000 0.896 30 Q CB 1.111 29.696 28.738 -0.254 0.000 1.186 30 Q HN 0.365 nan 8.270 nan 0.000 0.392 31 V N 0.948 120.958 119.914 0.160 0.000 3.126 31 V HA 0.944 5.060 4.120 -0.006 0.000 0.314 31 V C -0.651 175.576 176.094 0.221 0.000 1.138 31 V CA -0.360 62.045 62.300 0.175 0.000 1.034 31 V CB 1.944 33.827 31.823 0.099 0.000 1.075 31 V HN 0.883 nan 8.190 nan 0.000 0.442 32 S N 1.584 117.345 115.700 0.102 0.000 2.607 32 S HA 0.816 5.283 4.470 -0.006 0.000 0.303 32 S C -0.831 173.691 174.600 -0.130 0.000 1.086 32 S CA -0.894 57.302 58.200 -0.007 0.000 0.995 32 S CB 1.556 64.628 63.200 -0.213 0.000 1.084 32 S HN 0.906 nan 8.310 nan 0.000 0.507 33 L N 2.117 123.150 121.223 -0.316 0.000 2.313 33 L HA 0.557 4.894 4.340 -0.006 0.000 0.283 33 L C -0.918 175.562 176.870 -0.650 0.000 1.013 33 L CA -0.744 53.806 54.840 -0.483 0.000 0.816 33 L CB 1.222 42.888 42.059 -0.654 0.000 1.236 33 L HN 0.706 nan 8.230 nan 0.000 0.419 34 N N 0.966 119.578 118.700 -0.147 0.000 2.258 34 N HA 0.430 5.167 4.740 -0.006 0.000 0.299 34 N C -0.864 174.837 175.510 0.319 0.000 1.047 34 N CA -0.433 52.679 53.050 0.103 0.000 0.814 34 N CB 2.239 40.742 38.487 0.027 0.000 1.413 34 N HN 0.350 nan 8.380 nan 0.000 0.478 35 S N 0.930 116.864 115.700 0.390 0.000 2.317 35 S HA 0.502 4.968 4.470 -0.006 0.000 0.144 35 S C 0.881 175.535 174.600 0.090 0.000 1.660 35 S CA 0.173 58.483 58.200 0.184 0.000 1.273 35 S CB -0.749 62.512 63.200 0.103 0.000 1.330 35 S HN 0.931 nan 8.310 nan 0.000 0.395 36 G N 2.303 111.083 108.800 -0.034 0.000 2.779 36 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.230 36 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.230 36 G C -0.241 174.451 174.900 -0.347 0.000 1.243 36 G CA 0.732 45.684 45.100 -0.246 0.000 0.769 36 G HN 0.646 nan 8.290 nan 0.000 0.516 37 Y N 1.644 121.926 120.300 -0.031 0.000 2.457 37 Y HA 0.636 5.182 4.550 -0.007 0.000 0.333 37 Y C 0.745 176.621 175.900 -0.039 0.000 1.119 37 Y CA -0.627 57.380 58.100 -0.155 0.000 1.143 37 Y CB 0.882 39.246 38.460 -0.160 0.000 1.230 37 Y HN 0.476 nan 8.280 nan 0.000 0.469 38 H N 0.599 119.734 119.070 0.108 0.000 2.864 38 H HA 0.272 4.824 4.556 -0.006 0.000 0.281 38 H C -0.346 175.002 175.328 0.034 0.000 1.093 38 H CA -0.677 55.336 56.048 -0.057 0.000 1.453 38 H CB -0.126 29.516 29.762 -0.199 0.000 1.462 38 H HN 0.728 nan 8.280 nan 0.000 0.480 39 F N -0.427 119.554 119.950 0.052 0.000 2.767 39 F HA 0.543 5.067 4.527 -0.006 0.000 0.323 39 F C -0.427 175.416 175.800 0.072 0.000 1.091 39 F CA -0.805 57.202 58.000 0.012 0.000 1.192 39 F CB 0.152 39.138 39.000 -0.023 0.000 1.056 39 F HN 0.450 nan 8.300 nan 0.000 0.571 40 c N 0.665 119.054 118.600 -0.351 0.000 3.307 40 c HA 0.738 5.305 4.570 -0.006 0.000 0.333 40 c C 0.719 174.761 174.090 -0.080 0.000 1.291 40 c CA -0.744 55.506 56.329 -0.132 0.000 1.273 40 c CB 1.104 43.540 42.510 -0.124 0.000 1.580 40 c HN 0.671 nan 8.230 nan 0.000 0.481 41 G N 0.182 109.019 108.800 0.063 0.000 2.557 41 G HA2 0.767 4.723 3.960 -0.006 0.000 0.292 41 G HA3 0.767 4.723 3.960 -0.006 0.000 0.292 41 G C -0.151 174.786 174.900 0.061 0.000 1.237 41 G CA 0.288 45.457 45.100 0.115 0.000 0.978 41 G HN 1.412 nan 8.290 nan 0.000 0.498 42 G N -1.854 107.003 108.800 0.095 0.000 2.559 42 G HA2 0.530 4.487 3.960 -0.006 0.000 0.291 42 G HA3 0.530 4.487 3.960 -0.006 0.000 0.291 42 G C -1.312 173.669 174.900 0.135 0.000 1.424 42 G CA -0.334 44.821 45.100 0.093 0.000 0.786 42 G HN 0.839 nan 8.290 nan 0.000 0.485 43 S N -0.678 115.109 115.700 0.145 0.000 2.521 43 S HA 0.542 5.008 4.470 -0.006 0.000 0.295 43 S C -0.841 173.857 174.600 0.163 0.000 1.098 43 S CA -0.493 57.823 58.200 0.192 0.000 0.999 43 S CB 1.769 65.069 63.200 0.166 0.000 1.034 43 S HN 0.694 nan 8.310 nan 0.000 0.483 44 L N 4.648 125.980 121.223 0.182 0.000 2.278 44 L HA 0.461 4.797 4.340 -0.006 0.000 0.287 44 L C 0.630 177.580 176.870 0.134 0.000 1.072 44 L CA 0.059 54.989 54.840 0.150 0.000 0.819 44 L CB 0.168 42.308 42.059 0.136 0.000 1.176 44 L HN 0.824 nan 8.230 nan 0.000 0.435 45 I N 1.130 121.779 120.570 0.132 0.000 3.941 45 I HA 0.408 4.574 4.170 -0.006 0.000 0.321 45 I C -0.098 176.079 176.117 0.101 0.000 1.284 45 I CA -0.150 61.208 61.300 0.097 0.000 1.226 45 I CB -0.137 37.913 38.000 0.083 0.000 1.045 45 I HN 0.683 nan 8.210 nan 0.000 0.420 46 N N -0.344 118.441 118.700 0.141 0.000 3.356 46 N HA 0.031 4.768 4.740 -0.006 0.000 0.246 46 N C 0.434 176.021 175.510 0.129 0.000 1.480 46 N CA -0.051 53.077 53.050 0.130 0.000 0.877 46 N CB 0.565 39.133 38.487 0.135 0.000 1.431 46 N HN -0.092 nan 8.380 nan 0.000 0.500 47 S N -1.200 114.558 115.700 0.097 0.000 2.440 47 S HA -0.231 4.235 4.470 -0.006 0.000 0.240 47 S C 0.796 175.414 174.600 0.029 0.000 1.014 47 S CA 1.563 59.797 58.200 0.056 0.000 0.980 47 S CB -0.447 62.777 63.200 0.040 0.000 0.775 47 S HN 0.643 nan 8.310 nan 0.000 0.499 48 Q N -1.502 118.332 119.800 0.057 0.000 2.140 48 Q HA 0.271 4.608 4.340 -0.006 0.000 0.227 48 Q C -1.257 174.545 176.000 -0.329 0.000 0.798 48 Q CA -0.250 55.478 55.803 -0.125 0.000 0.987 48 Q CB 0.775 29.419 28.738 -0.156 0.000 1.161 48 Q HN 0.643 nan 8.270 nan 0.000 0.480 49 W N 0.536 121.839 121.300 0.006 0.000 2.683 49 W HA 0.498 5.155 4.660 -0.005 0.000 0.329 49 W C -0.767 175.765 176.519 0.022 0.000 1.037 49 W CA -0.583 56.767 57.345 0.007 0.000 1.232 49 W CB 1.410 30.864 29.460 -0.009 0.000 1.390 49 W HN -0.328 nan 8.180 nan 0.000 0.465 50 V N 4.335 124.385 119.914 0.227 0.000 2.483 50 V HA 0.470 4.586 4.120 -0.006 0.000 0.295 50 V C -0.501 175.717 176.094 0.207 0.000 1.035 50 V CA -1.114 61.291 62.300 0.175 0.000 0.896 50 V CB 1.605 33.489 31.823 0.102 0.000 0.986 50 V HN 0.325 nan 8.190 nan 0.000 0.447 51 V N 4.734 124.749 119.914 0.168 0.000 2.427 51 V HA 0.843 4.960 4.120 -0.006 0.000 0.286 51 V C 0.047 176.206 176.094 0.109 0.000 1.034 51 V CA 0.649 63.038 62.300 0.149 0.000 0.893 51 V CB 1.742 33.645 31.823 0.133 0.000 0.982 51 V HN 1.063 nan 8.190 nan 0.000 0.452 52 S N 4.729 120.480 115.700 0.086 0.000 2.973 52 S HA 0.868 5.335 4.470 -0.006 0.000 0.317 52 S C -0.523 174.064 174.600 -0.022 0.000 1.196 52 S CA -0.034 58.188 58.200 0.038 0.000 0.894 52 S CB 1.421 64.642 63.200 0.034 0.000 1.292 52 S HN 1.579 nan 8.310 nan 0.000 0.614 53 A N 0.597 123.356 122.820 -0.102 0.000 2.306 53 A HA 0.767 5.083 4.320 -0.006 0.000 0.314 53 A C 1.176 178.584 177.584 -0.295 0.000 1.164 53 A CA 0.115 52.008 52.037 -0.240 0.000 0.822 53 A CB 0.515 19.247 19.000 -0.446 0.000 1.130 53 A HN 1.415 nan 8.150 nan 0.000 0.496 54 A N 1.215 123.809 122.820 -0.376 0.000 1.978 54 A HA -0.170 4.147 4.320 -0.006 0.000 0.220 54 A C 1.676 178.985 177.584 -0.459 0.000 1.170 54 A CA 2.288 53.984 52.037 -0.567 0.000 0.636 54 A CB -1.072 17.183 19.000 -1.242 0.000 0.810 54 A HN 1.298 nan 8.150 nan 0.000 0.448 55 H N -2.724 116.211 119.070 -0.225 0.000 2.547 55 H HA 0.062 4.614 4.556 -0.006 0.000 0.272 55 H C 1.334 176.726 175.328 0.106 0.000 0.989 55 H CA 0.898 56.968 56.048 0.038 0.000 1.214 55 H CB -1.097 28.754 29.762 0.147 0.000 1.389 55 H HN 0.301 nan 8.280 nan 0.000 0.577 56 c N 0.461 118.997 118.600 -0.107 0.000 2.576 56 c HA 0.080 4.646 4.570 -0.006 0.000 0.267 56 c C 0.652 174.877 174.090 0.225 0.000 1.364 56 c CA -0.544 55.880 56.329 0.158 0.000 1.723 56 c CB -2.441 40.131 42.510 0.103 0.000 1.778 56 c HN 0.638 nan 8.230 nan 0.000 0.572 57 Y N 2.626 122.951 120.300 0.041 0.000 2.610 57 Y HA 0.351 4.898 4.550 -0.005 0.000 0.332 57 Y C 0.257 176.166 175.900 0.016 0.000 1.201 57 Y CA 0.810 58.937 58.100 0.045 0.000 1.465 57 Y CB 0.121 38.589 38.460 0.013 0.000 1.283 57 Y HN 0.212 nan 8.280 nan 0.000 0.563 58 K N 3.076 122.864 120.400 -1.019 0.000 2.562 58 K HA 0.346 4.662 4.320 -0.006 0.000 0.267 58 K C -1.221 174.826 176.600 -0.923 0.000 0.938 58 K CA -0.679 55.124 56.287 -0.806 0.000 0.840 58 K CB 1.412 33.611 32.500 -0.502 0.000 1.390 58 K HN 0.722 nan 8.250 nan 0.000 0.428 59 S N 0.960 116.321 115.700 -0.565 0.000 2.592 59 S HA 0.498 4.964 4.470 -0.006 0.000 0.271 59 S C 0.737 175.246 174.600 -0.152 0.000 1.326 59 S CA 0.426 58.463 58.200 -0.272 0.000 1.024 59 S CB 1.139 64.298 63.200 -0.068 0.000 0.921 59 S HN 1.148 nan 8.310 nan 0.000 0.527 60 G N 1.765 110.520 108.800 -0.076 0.000 2.272 60 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.280 60 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.280 60 G C -0.104 174.789 174.900 -0.012 0.000 1.067 60 G CA 0.087 45.167 45.100 -0.034 0.000 0.902 60 G HN 0.854 nan 8.290 nan 0.000 0.500 61 I N -0.042 120.526 120.570 -0.004 0.000 2.529 61 I HA 0.181 4.348 4.170 -0.006 0.000 0.284 61 I C 0.886 177.028 176.117 0.042 0.000 1.082 61 I CA 0.053 61.392 61.300 0.064 0.000 1.406 61 I CB 1.251 39.303 38.000 0.087 0.000 1.405 61 I HN 0.338 nan 8.210 nan 0.000 0.548 62 Q N 5.662 125.494 119.800 0.054 0.000 2.290 62 Q HA 0.428 4.764 4.340 -0.006 0.000 0.259 62 Q C -1.404 174.607 176.000 0.020 0.000 0.941 62 Q CA -0.671 55.154 55.803 0.036 0.000 0.912 62 Q CB 1.712 30.470 28.738 0.032 0.000 1.244 62 Q HN 0.483 nan 8.270 nan 0.000 0.441 63 V N 4.996 124.921 119.914 0.018 0.000 2.439 63 V HA 0.461 4.577 4.120 -0.006 0.000 0.282 63 V C -0.118 175.995 176.094 0.032 0.000 1.039 63 V CA -0.469 61.834 62.300 0.005 0.000 0.913 63 V CB 1.396 33.220 31.823 0.001 0.000 0.983 63 V HN 0.766 nan 8.190 nan 0.000 0.460 64 R N 4.565 125.075 120.500 0.015 0.000 2.562 64 R HA 0.793 5.129 4.340 -0.006 0.000 0.298 64 R C -1.535 174.785 176.300 0.033 0.000 0.961 64 R CA -0.702 55.424 56.100 0.043 0.000 0.881 64 R CB 1.749 32.053 30.300 0.007 0.000 1.159 64 R HN 0.499 nan 8.270 nan 0.000 0.450 65 L N 0.072 121.316 121.223 0.034 0.000 2.333 65 L HA 0.604 4.941 4.340 -0.006 0.000 0.263 65 L C 1.024 177.915 176.870 0.034 0.000 1.014 65 L CA -0.457 54.406 54.840 0.037 0.000 0.820 65 L CB 1.896 43.962 42.059 0.011 0.000 1.352 65 L HN 0.831 nan 8.230 nan 0.000 0.421 66 G N -0.122 108.708 108.800 0.048 0.000 2.198 66 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.260 66 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.260 66 G C 0.050 174.989 174.900 0.064 0.000 1.025 66 G CA 0.028 45.151 45.100 0.039 0.000 0.769 66 G HN 0.620 nan 8.290 nan 0.000 0.507 67 E N -0.864 119.405 120.200 0.115 0.000 2.313 67 E HA 0.477 4.823 4.350 -0.006 0.000 0.272 67 E C 0.768 177.504 176.600 0.226 0.000 1.038 67 E CA -0.197 56.281 56.400 0.130 0.000 0.863 67 E CB 1.147 30.875 29.700 0.047 0.000 1.060 67 E HN 0.197 nan 8.360 nan 0.000 0.402 68 D N 0.509 121.015 120.400 0.177 0.000 3.208 68 D HA -0.052 4.584 4.640 -0.006 0.000 0.281 68 D C -0.160 176.294 176.300 0.257 0.000 1.328 68 D CA 0.056 54.188 54.000 0.220 0.000 1.102 68 D CB 0.355 41.221 40.800 0.111 0.000 1.267 68 D HN 0.234 nan 8.370 nan 0.000 0.405 69 N N 1.035 119.802 118.700 0.112 0.000 2.469 69 N HA 0.103 4.840 4.740 -0.006 0.000 0.239 69 N C 1.171 176.632 175.510 -0.083 0.000 1.053 69 N CA -0.154 52.926 53.050 0.050 0.000 0.937 69 N CB 0.244 38.750 38.487 0.032 0.000 1.163 69 N HN 0.396 nan 8.380 nan 0.000 0.509 70 I N -0.037 120.382 120.570 -0.250 0.000 2.700 70 I HA -0.039 4.128 4.170 -0.006 0.000 0.261 70 I C 0.415 176.300 176.117 -0.388 0.000 1.219 70 I CA 0.888 61.864 61.300 -0.539 0.000 1.463 70 I CB -0.114 37.204 38.000 -1.136 0.000 1.092 70 I HN 0.192 nan 8.210 nan 0.000 0.452 71 N N 1.128 119.695 118.700 -0.222 0.000 2.268 71 N HA 0.266 5.002 4.740 -0.006 0.000 0.204 71 N C -0.434 175.025 175.510 -0.084 0.000 1.124 71 N CA 0.240 53.215 53.050 -0.125 0.000 0.838 71 N CB 1.304 39.760 38.487 -0.052 0.000 0.994 71 N HN 0.215 nan 8.380 nan 0.000 0.489 72 V N 0.403 120.262 119.914 -0.091 0.000 2.925 72 V HA 0.291 4.408 4.120 -0.006 0.000 0.311 72 V C -0.081 175.979 176.094 -0.056 0.000 1.104 72 V CA -0.907 61.360 62.300 -0.056 0.000 0.954 72 V CB 3.026 34.832 31.823 -0.028 0.000 1.022 72 V HN -0.303 nan 8.190 nan 0.000 0.427 73 V N 2.881 122.772 119.914 -0.038 0.000 2.405 73 V HA 0.206 4.322 4.120 -0.006 0.000 0.264 73 V C 0.954 177.062 176.094 0.024 0.000 1.048 73 V CA 0.377 62.680 62.300 0.004 0.000 0.966 73 V CB 0.964 32.790 31.823 0.006 0.000 1.015 73 V HN 1.024 nan 8.190 nan 0.000 0.477 74 E N 3.393 123.615 120.200 0.037 0.000 2.472 74 E HA 0.226 4.572 4.350 -0.006 0.000 0.196 74 E C 1.653 178.275 176.600 0.036 0.000 1.033 74 E CA 0.602 57.021 56.400 0.031 0.000 0.886 74 E CB 0.481 30.197 29.700 0.027 0.000 0.944 74 E HN 1.064 nan 8.360 nan 0.000 0.492 75 G N 1.506 110.338 108.800 0.053 0.000 2.176 75 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.253 75 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.253 75 G C 0.781 175.691 174.900 0.016 0.000 0.979 75 G CA 0.353 45.477 45.100 0.041 0.000 0.641 75 G HN 0.207 nan 8.290 nan 0.000 0.530 76 N N 0.500 119.209 118.700 0.015 0.000 2.236 76 N HA 0.131 4.868 4.740 -0.006 0.000 0.196 76 N C 0.651 176.152 175.510 -0.016 0.000 1.114 76 N CA 0.464 53.513 53.050 -0.003 0.000 0.859 76 N CB 0.499 38.990 38.487 0.006 0.000 0.982 76 N HN 0.808 nan 8.380 nan 0.000 0.493 77 E N 0.768 120.968 120.200 -0.001 0.000 2.349 77 E HA 0.158 4.505 4.350 -0.006 0.000 0.265 77 E C -0.739 175.754 176.600 -0.179 0.000 1.064 77 E CA -0.176 56.221 56.400 -0.005 0.000 0.886 77 E CB 0.823 30.591 29.700 0.114 0.000 1.036 77 E HN 0.025 nan 8.360 nan 0.000 0.413 78 Q N 2.185 121.854 119.800 -0.219 0.000 2.356 78 Q HA 0.386 4.722 4.340 -0.006 0.000 0.270 78 Q C -1.541 174.277 176.000 -0.303 0.000 1.058 78 Q CA -0.791 54.736 55.803 -0.460 0.000 0.802 78 Q CB 1.832 30.417 28.738 -0.255 0.000 1.303 78 Q HN 0.441 nan 8.270 nan 0.000 0.444 79 F N 1.140 121.068 119.950 -0.035 0.000 2.496 79 F HA 0.680 5.205 4.527 -0.003 0.000 0.341 79 F C -0.722 175.055 175.800 -0.038 0.000 1.134 79 F CA -0.928 57.048 58.000 -0.041 0.000 0.968 79 F CB 0.607 39.580 39.000 -0.046 0.000 1.205 79 F HN 0.230 nan 8.300 nan 0.000 0.436 80 I N 1.994 122.605 120.570 0.067 0.000 2.498 80 I HA 0.376 4.542 4.170 -0.006 0.000 0.290 80 I C -0.274 175.855 176.117 0.019 0.000 1.032 80 I CA -0.781 60.528 61.300 0.015 0.000 1.073 80 I CB 2.415 40.390 38.000 -0.041 0.000 1.251 80 I HN 0.549 nan 8.210 nan 0.000 0.426 81 S N 3.790 119.497 115.700 0.012 0.000 2.564 81 S HA 0.426 4.893 4.470 -0.006 0.000 0.278 81 S C 0.316 174.897 174.600 -0.032 0.000 1.333 81 S CA -0.729 57.471 58.200 -0.000 0.000 1.048 81 S CB 1.163 64.363 63.200 0.001 0.000 0.900 81 S HN 0.691 nan 8.310 nan 0.000 0.505 82 A N 2.283 125.087 122.820 -0.028 0.000 2.491 82 A HA 0.341 4.657 4.320 -0.006 0.000 0.261 82 A C 1.312 178.865 177.584 -0.051 0.000 1.101 82 A CA -0.219 51.789 52.037 -0.049 0.000 0.772 82 A CB -0.065 18.924 19.000 -0.017 0.000 1.043 82 A HN 0.925 nan 8.150 nan 0.000 0.501 83 S N 2.112 117.757 115.700 -0.092 0.000 2.439 83 S HA 0.153 4.620 4.470 -0.006 0.000 0.224 83 S C 0.582 175.154 174.600 -0.047 0.000 1.029 83 S CA 0.554 58.711 58.200 -0.072 0.000 0.946 83 S CB 0.005 63.147 63.200 -0.097 0.000 0.797 83 S HN 0.649 nan 8.310 nan 0.000 0.504 84 K N 0.823 121.179 120.400 -0.073 0.000 2.482 84 K HA 0.539 4.855 4.320 -0.006 0.000 0.251 84 K C -1.589 175.049 176.600 0.063 0.000 0.936 84 K CA -0.241 56.049 56.287 0.005 0.000 0.791 84 K CB 2.310 34.813 32.500 0.005 0.000 1.213 84 K HN -0.010 nan 8.250 nan 0.000 0.428 85 S N 3.106 118.908 115.700 0.171 0.000 2.532 85 S HA 0.389 4.856 4.470 -0.006 0.000 0.256 85 S C -0.331 174.435 174.600 0.277 0.000 1.298 85 S CA -0.621 57.737 58.200 0.263 0.000 1.166 85 S CB -0.068 63.345 63.200 0.355 0.000 1.022 85 S HN 0.416 nan 8.310 nan 0.000 0.480 86 I N 3.102 123.826 120.570 0.257 0.000 2.281 86 I HA 0.216 4.382 4.170 -0.006 0.000 0.293 86 I C 0.034 176.313 176.117 0.271 0.000 1.085 86 I CA -0.499 60.945 61.300 0.240 0.000 1.257 86 I CB 0.670 38.825 38.000 0.258 0.000 1.430 86 I HN 0.207 nan 8.210 nan 0.000 0.489 87 V N 5.904 125.906 119.914 0.146 0.000 2.715 87 V HA -0.017 4.099 4.120 -0.006 0.000 0.299 87 V C 0.811 177.016 176.094 0.184 0.000 1.054 87 V CA -0.345 62.009 62.300 0.091 0.000 1.077 87 V CB 0.694 32.470 31.823 -0.079 0.000 0.972 87 V HN 0.585 nan 8.190 nan 0.000 0.484 88 H N 7.981 127.036 119.070 -0.025 0.000 2.928 88 H HA 0.063 4.615 4.556 -0.006 0.000 0.338 88 H C -1.508 173.774 175.328 -0.077 0.000 1.047 88 H CA -1.292 54.589 56.048 -0.279 0.000 1.435 88 H CB 1.696 31.051 29.762 -0.679 0.000 1.428 88 H HN 0.406 nan 8.280 nan 0.000 0.590 89 P HA -0.056 nan 4.420 nan 0.000 0.226 89 P C 0.633 177.988 177.300 0.092 0.000 1.153 89 P CA 0.667 63.760 63.100 -0.012 0.000 0.777 89 P CB 0.469 32.138 31.700 -0.052 0.000 0.794 90 S N -1.619 114.243 115.700 0.271 0.000 2.572 90 S HA 0.085 4.552 4.470 -0.006 0.000 0.228 90 S C 0.271 174.972 174.600 0.168 0.000 0.963 90 S CA -0.604 57.721 58.200 0.207 0.000 0.939 90 S CB -0.838 62.480 63.200 0.196 0.000 0.804 90 S HN 0.103 nan 8.310 nan 0.000 0.480 91 Y N 3.977 124.319 120.300 0.069 0.000 2.717 91 Y HA 0.164 4.710 4.550 -0.006 0.000 0.330 91 Y C 0.148 176.038 175.900 -0.018 0.000 1.217 91 Y CA -0.328 57.764 58.100 -0.014 0.000 1.506 91 Y CB 0.157 38.614 38.460 -0.005 0.000 1.268 91 Y HN 0.068 nan 8.280 nan 0.000 0.561 92 N N 3.633 121.953 118.700 -0.632 0.000 2.483 92 N HA 0.070 4.807 4.740 -0.006 0.000 0.267 92 N C 0.152 175.115 175.510 -0.912 0.000 0.998 92 N CA 0.270 52.941 53.050 -0.631 0.000 0.918 92 N CB 1.444 39.755 38.487 -0.294 0.000 1.215 92 N HN 0.739 nan 8.380 nan 0.000 0.500 93 S N 3.033 118.185 115.700 -0.914 0.000 2.555 93 S HA 0.000 4.467 4.470 -0.006 0.000 0.230 93 S C 0.884 175.312 174.600 -0.286 0.000 0.978 93 S CA 0.500 58.373 58.200 -0.545 0.000 0.934 93 S CB 0.018 63.071 63.200 -0.245 0.000 0.766 93 S HN 0.503 nan 8.310 nan 0.000 0.533 94 N N 2.016 120.548 118.700 -0.280 0.000 2.305 94 N HA -0.008 4.729 4.740 -0.006 0.000 0.179 94 N C 1.957 177.301 175.510 -0.276 0.000 1.019 94 N CA 1.932 54.845 53.050 -0.228 0.000 0.869 94 N CB -0.880 37.498 38.487 -0.181 0.000 1.000 94 N HN 0.782 nan 8.380 nan 0.000 0.431 95 T N -1.287 113.100 114.554 -0.278 0.000 3.051 95 T HA 0.233 4.580 4.350 -0.006 0.000 0.255 95 T C 1.050 175.540 174.700 -0.350 0.000 1.085 95 T CA -0.007 61.915 62.100 -0.298 0.000 1.109 95 T CB -0.014 68.738 68.868 -0.194 0.000 0.921 95 T HN 0.172 nan 8.240 nan 0.000 0.488 96 L N 0.203 121.264 121.223 -0.271 0.000 4.232 96 L HA -0.158 4.179 4.340 -0.006 0.000 0.415 96 L C 0.100 176.992 176.870 0.036 0.000 1.168 96 L CA 0.093 54.880 54.840 -0.089 0.000 0.966 96 L CB -2.414 39.537 42.059 -0.180 0.000 2.052 96 L HN 0.387 nan 8.230 nan 0.000 0.887 97 N N 2.227 120.909 118.700 -0.030 0.000 2.483 97 N HA 0.082 4.819 4.740 -0.006 0.000 0.264 97 N C 0.691 176.239 175.510 0.064 0.000 1.197 97 N CA 1.058 54.125 53.050 0.028 0.000 0.927 97 N CB 0.114 38.590 38.487 -0.018 0.000 1.065 97 N HN 0.344 nan 8.380 nan 0.000 0.461 98 N N 1.146 119.885 118.700 0.065 0.000 2.815 98 N HA -0.207 4.530 4.740 -0.006 0.000 0.248 98 N C -1.383 174.085 175.510 -0.070 0.000 1.110 98 N CA 0.178 53.175 53.050 -0.087 0.000 0.699 98 N CB -0.814 37.536 38.487 -0.228 0.000 1.040 98 N HN 0.590 nan 8.380 nan 0.000 0.555 99 D N 1.750 122.160 120.400 0.017 0.000 2.671 99 D HA 0.318 4.954 4.640 -0.006 0.000 0.228 99 D C -0.270 175.909 176.300 -0.202 0.000 1.102 99 D CA 0.301 54.303 54.000 0.004 0.000 1.044 99 D CB -0.110 40.802 40.800 0.187 0.000 1.113 99 D HN 0.430 nan 8.370 nan 0.000 0.480 100 I N 1.072 121.440 120.570 -0.336 0.000 2.769 100 I HA 0.464 4.630 4.170 -0.006 0.000 0.298 100 I C -1.585 174.453 176.117 -0.133 0.000 1.128 100 I CA -1.034 60.094 61.300 -0.287 0.000 1.031 100 I CB 1.897 39.572 38.000 -0.543 0.000 1.235 100 I HN 0.045 nan 8.210 nan 0.000 0.423 101 M N 7.547 127.163 119.600 0.027 0.000 2.433 101 M HA 0.525 5.001 4.480 -0.006 0.000 0.290 101 M C -2.278 174.173 176.300 0.252 0.000 1.173 101 M CA -0.612 54.784 55.300 0.161 0.000 0.905 101 M CB 2.228 34.874 32.600 0.076 0.000 1.692 101 M HN 0.524 nan 8.290 nan 0.000 0.462 102 L N 4.941 126.365 121.223 0.335 0.000 2.317 102 L HA 0.622 4.958 4.340 -0.006 0.000 0.281 102 L C -0.995 176.095 176.870 0.366 0.000 1.024 102 L CA -0.667 54.381 54.840 0.347 0.000 0.810 102 L CB 1.965 44.190 42.059 0.278 0.000 1.240 102 L HN 0.685 nan 8.230 nan 0.000 0.427 103 I N 3.369 124.128 120.570 0.316 0.000 2.389 103 I HA 0.298 4.465 4.170 -0.006 0.000 0.288 103 I C -0.181 175.831 176.117 -0.174 0.000 0.999 103 I CA -0.645 60.722 61.300 0.111 0.000 1.129 103 I CB 1.863 39.904 38.000 0.069 0.000 1.288 103 I HN 0.507 nan 8.210 nan 0.000 0.444 104 K N 6.974 127.036 120.400 -0.564 0.000 2.234 104 K HA 0.487 4.804 4.320 -0.006 0.000 0.282 104 K C -0.710 175.576 176.600 -0.524 0.000 1.039 104 K CA -0.555 55.072 56.287 -1.101 0.000 0.928 104 K CB 0.912 32.636 32.500 -1.294 0.000 1.039 104 K HN 0.539 nan 8.250 nan 0.000 0.470 105 L N 4.508 125.448 121.223 -0.471 0.000 2.397 105 L HA 0.105 4.441 4.340 -0.006 0.000 0.271 105 L C 1.681 178.420 176.870 -0.218 0.000 1.148 105 L CA -0.013 54.675 54.840 -0.253 0.000 0.825 105 L CB 0.789 42.737 42.059 -0.184 0.000 1.117 105 L HN 0.753 nan 8.230 nan 0.000 0.456 106 K N 1.157 121.476 120.400 -0.135 0.000 2.097 106 K HA -0.099 4.218 4.320 -0.006 0.000 0.206 106 K C 0.406 176.953 176.600 -0.088 0.000 1.049 106 K CA 1.156 57.384 56.287 -0.098 0.000 0.933 106 K CB 0.246 32.710 32.500 -0.059 0.000 0.717 106 K HN 0.774 nan 8.250 nan 0.000 0.442 107 S N -1.289 114.360 115.700 -0.085 0.000 2.546 107 S HA 0.616 5.083 4.470 -0.006 0.000 0.274 107 S C -0.832 173.723 174.600 -0.076 0.000 1.121 107 S CA -0.987 57.171 58.200 -0.070 0.000 0.887 107 S CB 1.908 65.077 63.200 -0.053 0.000 1.094 107 S HN 0.206 nan 8.310 nan 0.000 0.474 108 A N 1.701 124.485 122.820 -0.060 0.000 2.520 108 A HA 0.592 4.908 4.320 -0.006 0.000 0.245 108 A C 0.877 178.433 177.584 -0.046 0.000 1.072 108 A CA 0.072 52.080 52.037 -0.048 0.000 0.761 108 A CB -0.782 18.204 19.000 -0.024 0.000 1.004 108 A HN 1.763 nan 8.150 nan 0.000 0.499 109 A N 3.014 125.810 122.820 -0.041 0.000 2.511 109 A HA 0.438 4.754 4.320 -0.006 0.000 0.242 109 A C 0.891 178.457 177.584 -0.031 0.000 1.069 109 A CA 0.423 52.436 52.037 -0.041 0.000 0.763 109 A CB -0.019 18.967 19.000 -0.024 0.000 1.001 109 A HN 1.258 nan 8.150 nan 0.000 0.498 110 S N 2.096 117.769 115.700 -0.044 0.000 2.455 110 S HA 0.429 4.896 4.470 -0.006 0.000 0.278 110 S C -0.117 174.470 174.600 -0.021 0.000 1.216 110 S CA -0.409 57.771 58.200 -0.034 0.000 1.055 110 S CB -0.720 62.450 63.200 -0.049 0.000 0.939 110 S HN 0.473 nan 8.310 nan 0.000 0.494 111 L N 5.588 126.807 121.223 -0.006 0.000 2.325 111 L HA 0.628 4.965 4.340 -0.006 0.000 0.279 111 L C 0.093 176.965 176.870 0.004 0.000 1.054 111 L CA -0.762 54.082 54.840 0.006 0.000 0.804 111 L CB 1.107 43.176 42.059 0.018 0.000 1.200 111 L HN 0.826 nan 8.230 nan 0.000 0.436 112 N N -1.529 117.177 118.700 0.008 0.000 3.387 112 N HA 0.068 4.804 4.740 -0.006 0.000 0.294 112 N C 0.305 175.823 175.510 0.014 0.000 1.519 112 N CA -0.230 52.824 53.050 0.007 0.000 0.875 112 N CB 0.309 38.796 38.487 -0.000 0.000 1.657 112 N HN 0.354 nan 8.380 nan 0.000 0.527 113 S N -0.556 115.152 115.700 0.012 0.000 2.420 113 S HA -0.221 4.245 4.470 -0.006 0.000 0.237 113 S C 1.189 175.797 174.600 0.013 0.000 1.023 113 S CA 1.244 59.453 58.200 0.015 0.000 0.991 113 S CB -0.468 62.739 63.200 0.011 0.000 0.792 113 S HN 0.588 nan 8.310 nan 0.000 0.488 114 R N -0.074 120.431 120.500 0.008 0.000 2.308 114 R HA 0.373 4.710 4.340 -0.006 0.000 0.202 114 R C -0.677 175.626 176.300 0.006 0.000 0.898 114 R CA 0.177 56.279 56.100 0.004 0.000 1.046 114 R CB 0.748 31.050 30.300 0.003 0.000 1.026 114 R HN 0.297 nan 8.270 nan 0.000 0.512 115 V N 1.029 120.950 119.914 0.013 0.000 2.445 115 V HA 0.618 4.735 4.120 -0.006 0.000 0.283 115 V C -0.783 175.335 176.094 0.041 0.000 1.014 115 V CA -0.908 61.406 62.300 0.023 0.000 0.852 115 V CB 1.329 33.158 31.823 0.009 0.000 1.021 115 V HN 0.171 nan 8.190 nan 0.000 0.435 116 A N 3.274 126.136 122.820 0.069 0.000 2.413 116 A HA 0.935 5.252 4.320 -0.006 0.000 0.307 116 A C 0.123 177.786 177.584 0.132 0.000 1.087 116 A CA -0.531 51.560 52.037 0.090 0.000 0.750 116 A CB 1.804 20.861 19.000 0.094 0.000 1.296 116 A HN 0.896 nan 8.150 nan 0.000 0.423 117 S N 0.404 116.167 115.700 0.104 0.000 2.592 117 S HA 0.552 5.019 4.470 -0.006 0.000 0.271 117 S C -0.161 174.486 174.600 0.079 0.000 1.326 117 S CA -0.291 57.970 58.200 0.102 0.000 1.024 117 S CB 0.791 64.035 63.200 0.073 0.000 0.921 117 S HN 0.894 nan 8.310 nan 0.000 0.527 118 I N 1.679 122.261 120.570 0.021 0.000 2.377 118 I HA 0.359 4.526 4.170 -0.006 0.000 0.293 118 I C -0.070 175.994 176.117 -0.088 0.000 0.987 118 I CA -0.121 61.097 61.300 -0.137 0.000 1.185 118 I CB 1.530 39.227 38.000 -0.505 0.000 1.341 118 I HN 0.774 nan 8.210 nan 0.000 0.455 119 S N 7.059 122.710 115.700 -0.082 0.000 2.562 119 S HA 0.340 4.806 4.470 -0.006 0.000 0.281 119 S C 0.022 174.593 174.600 -0.049 0.000 1.333 119 S CA -0.527 57.644 58.200 -0.048 0.000 1.052 119 S CB 0.179 63.356 63.200 -0.038 0.000 0.884 119 S HN 0.475 nan 8.310 nan 0.000 0.506 120 L N 4.364 125.574 121.223 -0.021 0.000 2.439 120 L HA 0.267 4.604 4.340 -0.006 0.000 0.269 120 L C -1.753 175.114 176.870 -0.005 0.000 1.179 120 L CA -1.760 53.078 54.840 -0.002 0.000 0.828 120 L CB -0.061 42.006 42.059 0.014 0.000 1.106 120 L HN 0.394 nan 8.230 nan 0.000 0.467 121 P HA 0.067 nan 4.420 nan 0.000 0.275 121 P C 0.250 177.551 177.300 0.002 0.000 1.228 121 P CA -0.327 62.771 63.100 -0.003 0.000 0.786 121 P CB 0.881 32.584 31.700 0.004 0.000 0.927 122 T N -1.986 112.563 114.554 -0.008 0.000 3.051 122 T HA 0.137 4.484 4.350 -0.006 0.000 0.255 122 T C 0.786 175.482 174.700 -0.008 0.000 1.085 122 T CA 0.334 62.430 62.100 -0.006 0.000 1.109 122 T CB -0.275 68.587 68.868 -0.010 0.000 0.921 122 T HN 0.610 nan 8.240 nan 0.000 0.488 123 S N -0.708 114.983 115.700 -0.014 0.000 2.656 123 S HA 0.604 5.071 4.470 -0.006 0.000 0.273 123 S C -0.552 174.031 174.600 -0.029 0.000 1.168 123 S CA -1.099 57.089 58.200 -0.019 0.000 0.817 123 S CB 0.913 64.100 63.200 -0.023 0.000 1.146 123 S HN 0.339 nan 8.310 nan 0.000 0.475 124 c N 1.794 120.372 118.600 -0.037 0.000 2.604 124 c HA 0.798 5.365 4.570 -0.006 0.000 0.396 124 c C 1.335 175.369 174.090 -0.092 0.000 1.282 124 c CA -0.061 56.231 56.329 -0.062 0.000 2.292 124 c CB -0.166 42.309 42.510 -0.058 0.000 2.633 124 c HN 1.031 nan 8.230 nan 0.000 0.620 125 A N 2.521 125.251 122.820 -0.149 0.000 2.302 125 A HA 0.635 4.951 4.320 -0.006 0.000 0.285 125 A C 0.371 177.848 177.584 -0.179 0.000 1.105 125 A CA -0.220 51.718 52.037 -0.166 0.000 0.816 125 A CB 0.296 19.172 19.000 -0.208 0.000 1.067 125 A HN 1.047 nan 8.150 nan 0.000 0.489 126 S N 0.602 116.222 115.700 -0.134 0.000 2.713 126 S HA 0.710 5.176 4.470 -0.006 0.000 0.283 126 S C 0.382 174.911 174.600 -0.118 0.000 1.161 126 S CA -0.208 57.925 58.200 -0.111 0.000 0.999 126 S CB 1.154 64.311 63.200 -0.072 0.000 1.039 126 S HN 1.788 nan 8.310 nan 0.000 0.548 127 A N 0.069 122.837 122.820 -0.087 0.000 2.565 127 A HA 0.484 4.801 4.320 -0.006 0.000 0.237 127 A C 1.527 179.073 177.584 -0.063 0.000 1.053 127 A CA 0.306 52.301 52.037 -0.069 0.000 0.755 127 A CB -1.438 17.538 19.000 -0.039 0.000 0.980 127 A HN 2.363 nan 8.150 nan 0.000 0.506 128 G N 1.618 110.380 108.800 -0.065 0.000 2.234 128 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.235 128 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.235 128 G C 0.556 175.420 174.900 -0.060 0.000 0.997 128 G CA 0.414 45.480 45.100 -0.056 0.000 0.623 128 G HN 1.262 nan 8.290 nan 0.000 0.514 129 T N 1.585 116.093 114.554 -0.076 0.000 2.934 129 T HA 0.356 4.702 4.350 -0.006 0.000 0.306 129 T C 0.442 175.102 174.700 -0.067 0.000 1.042 129 T CA 0.648 62.704 62.100 -0.074 0.000 1.145 129 T CB 1.292 70.100 68.868 -0.100 0.000 0.982 129 T HN 0.513 nan 8.240 nan 0.000 0.544 130 Q N 1.681 121.455 119.800 -0.043 0.000 2.286 130 Q HA 0.366 4.702 4.340 -0.006 0.000 0.257 130 Q C -1.042 174.944 176.000 -0.024 0.000 0.941 130 Q CA -0.445 55.343 55.803 -0.025 0.000 0.912 130 Q CB 0.310 29.048 28.738 0.001 0.000 1.192 130 Q HN 0.771 nan 8.270 nan 0.000 0.410 131 c N 3.108 121.696 118.600 -0.021 0.000 2.779 131 c HA 0.598 5.165 4.570 -0.006 0.000 0.314 131 c C -0.995 173.101 174.090 0.010 0.000 1.231 131 c CA -1.040 55.279 56.329 -0.017 0.000 1.652 131 c CB 1.184 43.667 42.510 -0.045 0.000 2.198 131 c HN 0.828 nan 8.230 nan 0.000 0.483 132 L N 2.514 123.750 121.223 0.021 0.000 2.287 132 L HA 0.690 5.027 4.340 -0.006 0.000 0.287 132 L C -0.690 176.185 176.870 0.009 0.000 1.022 132 L CA -0.030 54.834 54.840 0.040 0.000 0.814 132 L CB 0.299 42.408 42.059 0.083 0.000 1.217 132 L HN 0.564 nan 8.230 nan 0.000 0.420 133 I N 4.190 124.745 120.570 -0.025 0.000 2.441 133 I HA 0.609 4.776 4.170 -0.006 0.000 0.295 133 I C -0.255 175.818 176.117 -0.073 0.000 0.994 133 I CA -0.399 60.873 61.300 -0.047 0.000 1.144 133 I CB 1.884 39.848 38.000 -0.059 0.000 1.314 133 I HN 0.721 nan 8.210 nan 0.000 0.445 134 S N 3.232 118.886 115.700 -0.077 0.000 2.588 134 S HA 1.004 5.471 4.470 -0.006 0.000 0.275 134 S C -0.503 173.984 174.600 -0.189 0.000 1.130 134 S CA -0.773 57.315 58.200 -0.187 0.000 0.855 134 S CB 2.542 65.585 63.200 -0.262 0.000 1.116 134 S HN 1.126 nan 8.310 nan 0.000 0.472 135 G N -0.308 108.299 108.800 -0.323 0.000 2.316 135 G HA2 0.391 4.347 3.960 -0.006 0.000 0.296 135 G HA3 0.391 4.347 3.960 -0.006 0.000 0.296 135 G C -1.432 173.279 174.900 -0.315 0.000 1.399 135 G CA -0.797 44.139 45.100 -0.273 0.000 0.833 135 G HN 0.636 nan 8.290 nan 0.000 0.565 136 W N 1.145 122.477 121.300 0.053 0.000 3.102 136 W HA 0.385 5.043 4.660 -0.004 0.000 0.401 136 W C 1.091 177.728 176.519 0.197 0.000 1.070 136 W CA -0.067 57.332 57.345 0.089 0.000 1.921 136 W CB 0.852 30.349 29.460 0.061 0.000 1.118 136 W HN 0.819 nan 8.180 nan 0.000 0.647 137 G N 1.148 110.157 108.800 0.349 0.000 2.570 137 G HA2 -0.074 3.882 3.960 -0.006 0.000 0.276 137 G HA3 -0.074 3.882 3.960 -0.006 0.000 0.276 137 G C 0.055 175.142 174.900 0.311 0.000 1.346 137 G CA -0.396 44.942 45.100 0.397 0.000 1.034 137 G HN -0.084 nan 8.290 nan 0.000 0.512 138 N N -0.652 118.172 118.700 0.206 0.000 2.412 138 N HA 0.009 4.746 4.740 -0.006 0.000 0.254 138 N C 1.570 177.025 175.510 -0.092 0.000 1.232 138 N CA 0.735 53.659 53.050 -0.210 0.000 0.880 138 N CB 1.041 39.385 38.487 -0.239 0.000 1.076 138 N HN 0.471 nan 8.380 nan 0.000 0.458 139 T N -0.568 113.905 114.554 -0.135 0.000 3.022 139 T HA 0.205 4.552 4.350 -0.006 0.000 0.250 139 T C 0.417 175.082 174.700 -0.058 0.000 1.060 139 T CA 0.324 62.388 62.100 -0.060 0.000 1.013 139 T CB 0.255 69.101 68.868 -0.037 0.000 0.982 139 T HN 0.304 nan 8.240 nan 0.000 0.508 140 K N 1.632 121.978 120.400 -0.091 0.000 2.207 140 K HA 0.454 4.771 4.320 -0.006 0.000 0.255 140 K C 0.786 177.361 176.600 -0.043 0.000 0.941 140 K CA -0.152 56.099 56.287 -0.060 0.000 0.825 140 K CB 1.890 34.351 32.500 -0.065 0.000 1.119 140 K HN 0.169 nan 8.250 nan 0.000 0.430 141 S N -0.156 115.533 115.700 -0.018 0.000 2.470 141 S HA -0.034 4.432 4.470 -0.006 0.000 0.225 141 S C 0.839 175.437 174.600 -0.002 0.000 1.006 141 S CA 0.074 58.272 58.200 -0.002 0.000 0.934 141 S CB 0.235 63.440 63.200 0.008 0.000 0.778 141 S HN 0.375 nan 8.310 nan 0.000 0.517 142 S N 0.282 115.976 115.700 -0.010 0.000 2.596 142 S HA 0.630 5.097 4.470 -0.006 0.000 0.318 142 S C 0.357 174.949 174.600 -0.014 0.000 1.097 142 S CA 0.181 58.378 58.200 -0.006 0.000 1.080 142 S CB 0.372 63.571 63.200 -0.002 0.000 0.991 142 S HN 1.317 nan 8.310 nan 0.000 0.471 143 G N 3.351 112.146 108.800 -0.009 0.000 2.499 143 G HA2 -0.118 3.839 3.960 -0.006 0.000 0.232 143 G HA3 -0.118 3.839 3.960 -0.006 0.000 0.232 143 G C -0.348 174.529 174.900 -0.038 0.000 1.251 143 G CA -0.134 44.959 45.100 -0.012 0.000 0.917 143 G HN 1.118 nan 8.290 nan 0.000 0.580 144 T N 0.005 114.523 114.554 -0.060 0.000 3.237 144 T HA 0.638 4.985 4.350 -0.006 0.000 0.319 144 T C -0.970 173.613 174.700 -0.196 0.000 1.037 144 T CA 0.625 62.636 62.100 -0.148 0.000 1.048 144 T CB 1.456 70.314 68.868 -0.016 0.000 1.081 144 T HN 1.471 nan 8.240 nan 0.000 0.455 145 S N 2.974 118.444 115.700 -0.383 0.000 2.668 145 S HA 0.626 5.092 4.470 -0.006 0.000 0.277 145 S C -1.834 172.528 174.600 -0.396 0.000 1.170 145 S CA -0.531 57.512 58.200 -0.262 0.000 0.994 145 S CB 0.472 63.608 63.200 -0.108 0.000 1.051 145 S HN 0.540 nan 8.310 nan 0.000 0.484 146 Y N 4.900 125.256 120.300 0.094 0.000 2.342 146 Y HA 0.437 4.983 4.550 -0.005 0.000 0.338 146 Y C -1.705 174.278 175.900 0.138 0.000 0.965 146 Y CA -1.946 56.232 58.100 0.131 0.000 1.159 146 Y CB 0.855 39.409 38.460 0.156 0.000 1.157 146 Y HN 0.488 nan 8.280 nan 0.000 0.486 147 P HA 0.052 nan 4.420 nan 0.000 0.271 147 P C -0.207 177.251 177.300 0.263 0.000 1.218 147 P CA -0.062 63.169 63.100 0.219 0.000 0.780 147 P CB 1.680 33.492 31.700 0.186 0.000 0.901 148 D N 0.194 120.705 120.400 0.184 0.000 2.091 148 D HA -0.046 4.591 4.640 -0.006 0.000 0.199 148 D C 0.902 177.353 176.300 0.251 0.000 0.980 148 D CA 1.174 55.262 54.000 0.148 0.000 0.831 148 D CB -0.284 40.570 40.800 0.090 0.000 0.987 148 D HN 0.311 nan 8.370 nan 0.000 0.460 149 V N -0.223 119.830 119.914 0.232 0.000 2.863 149 V HA 0.341 4.457 4.120 -0.006 0.000 0.307 149 V C 0.240 176.418 176.094 0.141 0.000 1.061 149 V CA -1.276 61.163 62.300 0.233 0.000 1.024 149 V CB 1.339 33.225 31.823 0.104 0.000 1.049 149 V HN -0.068 nan 8.190 nan 0.000 0.471 150 L N 3.365 124.556 121.223 -0.054 0.000 2.490 150 L HA 0.328 4.665 4.340 -0.006 0.000 0.274 150 L C 0.278 176.895 176.870 -0.421 0.000 1.201 150 L CA 0.752 55.193 54.840 -0.665 0.000 0.869 150 L CB -0.177 41.457 42.059 -0.709 0.000 1.123 150 L HN 0.763 nan 8.230 nan 0.000 0.484 151 K N 4.231 124.358 120.400 -0.454 0.000 2.156 151 K HA 0.504 4.820 4.320 -0.006 0.000 0.254 151 K C -1.129 175.226 176.600 -0.408 0.000 0.950 151 K CA -0.464 55.621 56.287 -0.337 0.000 0.849 151 K CB 1.673 34.053 32.500 -0.199 0.000 1.100 151 K HN 0.591 nan 8.250 nan 0.000 0.434 152 c N 2.147 120.411 118.600 -0.559 0.000 2.563 152 c HA 0.639 5.205 4.570 -0.006 0.000 0.314 152 c C -0.926 172.827 174.090 -0.561 0.000 1.199 152 c CA -0.818 55.129 56.329 -0.637 0.000 1.564 152 c CB 1.152 43.091 42.510 -0.952 0.000 2.173 152 c HN 0.739 nan 8.230 nan 0.000 0.485 153 L N 3.012 124.100 121.223 -0.226 0.000 2.436 153 L HA 0.560 4.896 4.340 -0.006 0.000 0.268 153 L C -0.877 176.049 176.870 0.093 0.000 0.974 153 L CA -0.195 54.644 54.840 -0.002 0.000 0.826 153 L CB 1.239 43.323 42.059 0.042 0.000 1.291 153 L HN 0.610 nan 8.230 nan 0.000 0.406 154 K N 3.997 124.523 120.400 0.211 0.000 2.211 154 K HA 0.861 5.178 4.320 -0.006 0.000 0.275 154 K C -1.024 175.706 176.600 0.216 0.000 1.024 154 K CA -0.392 56.006 56.287 0.185 0.000 0.887 154 K CB 1.582 34.201 32.500 0.199 0.000 1.084 154 K HN 0.725 nan 8.250 nan 0.000 0.463 155 A N 4.413 127.290 122.820 0.095 0.000 2.488 155 A HA 0.563 4.880 4.320 -0.006 0.000 0.298 155 A C -2.812 174.700 177.584 -0.121 0.000 1.044 155 A CA -1.558 50.460 52.037 -0.032 0.000 0.693 155 A CB 1.373 20.367 19.000 -0.010 0.000 1.272 155 A HN 0.421 nan 8.150 nan 0.000 0.402 156 P HA 0.453 nan 4.420 nan 0.000 0.282 156 P C -0.538 176.694 177.300 -0.114 0.000 1.249 156 P CA -0.213 62.793 63.100 -0.157 0.000 0.806 156 P CB 0.806 32.399 31.700 -0.178 0.000 0.984 157 I N 2.903 123.428 120.570 -0.075 0.000 2.533 157 I HA 0.068 4.234 4.170 -0.006 0.000 0.284 157 I C 0.978 177.080 176.117 -0.024 0.000 1.109 157 I CA -0.168 61.115 61.300 -0.029 0.000 1.412 157 I CB 0.008 37.899 38.000 -0.181 0.000 1.396 157 I HN 0.138 nan 8.210 nan 0.000 0.543 158 L N 5.373 126.619 121.223 0.039 0.000 2.439 158 L HA 0.279 4.616 4.340 -0.006 0.000 0.259 158 L C 0.793 177.681 176.870 0.029 0.000 1.129 158 L CA -0.576 54.276 54.840 0.020 0.000 0.803 158 L CB 0.928 43.008 42.059 0.035 0.000 1.161 158 L HN 0.674 nan 8.230 nan 0.000 0.462 159 S N -0.925 114.785 115.700 0.016 0.000 2.568 159 S HA -0.007 4.459 4.470 -0.006 0.000 0.282 159 S C 0.631 175.257 174.600 0.044 0.000 1.338 159 S CA -0.702 57.509 58.200 0.019 0.000 1.045 159 S CB 0.644 63.850 63.200 0.010 0.000 0.873 159 S HN 0.612 nan 8.310 nan 0.000 0.516 160 D N 1.863 122.291 120.400 0.046 0.000 2.158 160 D HA -0.168 4.468 4.640 -0.006 0.000 0.197 160 D C 2.020 178.354 176.300 0.056 0.000 0.995 160 D CA 1.741 55.779 54.000 0.063 0.000 0.846 160 D CB -0.454 40.377 40.800 0.052 0.000 0.941 160 D HN 0.667 nan 8.370 nan 0.000 0.456 161 S N 0.939 116.662 115.700 0.038 0.000 2.356 161 S HA -0.163 4.303 4.470 -0.006 0.000 0.223 161 S C 2.140 176.759 174.600 0.031 0.000 1.032 161 S CA 2.165 60.383 58.200 0.031 0.000 1.005 161 S CB -0.143 63.069 63.200 0.020 0.000 0.867 161 S HN 0.319 nan 8.310 nan 0.000 0.449 162 S N -0.426 115.291 115.700 0.028 0.000 2.470 162 S HA -0.009 4.457 4.470 -0.006 0.000 0.225 162 S C 2.152 176.768 174.600 0.027 0.000 1.006 162 S CA 0.655 58.866 58.200 0.019 0.000 0.934 162 S CB -1.100 62.106 63.200 0.010 0.000 0.778 162 S HN 0.689 nan 8.310 nan 0.000 0.517 163 c N 2.454 121.090 118.600 0.059 0.000 2.473 163 c HA 0.063 4.629 4.570 -0.006 0.000 0.279 163 c C 2.689 176.856 174.090 0.127 0.000 1.250 163 c CA 1.184 57.573 56.329 0.100 0.000 1.713 163 c CB -1.088 41.494 42.510 0.120 0.000 2.066 163 c HN 0.646 nan 8.230 nan 0.000 0.474 164 K N 0.636 121.103 120.400 0.111 0.000 2.113 164 K HA -0.138 4.178 4.320 -0.006 0.000 0.208 164 K C 2.169 178.818 176.600 0.083 0.000 1.047 164 K CA 1.901 58.257 56.287 0.115 0.000 0.928 164 K CB -0.362 32.190 32.500 0.087 0.000 0.716 164 K HN 0.451 nan 8.250 nan 0.000 0.446 165 S N 0.759 116.484 115.700 0.041 0.000 2.402 165 S HA -0.106 4.360 4.470 -0.006 0.000 0.229 165 S C 2.077 176.657 174.600 -0.033 0.000 1.021 165 S CA 1.138 59.344 58.200 0.010 0.000 0.974 165 S CB -0.118 63.081 63.200 -0.001 0.000 0.800 165 S HN 0.447 nan 8.310 nan 0.000 0.484 166 A N -0.050 122.721 122.820 -0.081 0.000 1.929 166 A HA 0.090 4.407 4.320 -0.006 0.000 0.216 166 A C 0.372 177.695 177.584 -0.435 0.000 1.176 166 A CA 0.843 52.707 52.037 -0.288 0.000 0.628 166 A CB -0.239 18.533 19.000 -0.380 0.000 0.816 166 A HN 0.518 nan 8.150 nan 0.000 0.444 167 Y N 0.095 120.439 120.300 0.073 0.000 2.658 167 Y HA 0.321 4.868 4.550 -0.006 0.000 0.362 167 Y C -2.648 173.323 175.900 0.117 0.000 1.017 167 Y CA -3.448 54.732 58.100 0.134 0.000 1.134 167 Y CB 0.394 39.001 38.460 0.245 0.000 1.144 167 Y HN 0.121 nan 8.280 nan 0.000 0.655 168 P HA 0.082 nan 4.420 nan 0.000 0.264 168 P C 1.103 178.476 177.300 0.122 0.000 1.193 168 P CA 1.336 64.507 63.100 0.118 0.000 0.763 168 P CB 1.044 32.785 31.700 0.068 0.000 0.810 169 G N 3.229 112.090 108.800 0.102 0.000 2.184 169 G HA2 -0.324 3.632 3.960 -0.006 0.000 0.264 169 G HA3 -0.324 3.632 3.960 -0.006 0.000 0.264 169 G C 0.730 175.676 174.900 0.077 0.000 0.975 169 G CA 0.415 45.559 45.100 0.074 0.000 0.642 169 G HN 0.576 nan 8.290 nan 0.000 0.536 170 Q N -0.728 119.156 119.800 0.140 0.000 2.317 170 Q HA 0.368 4.705 4.340 -0.006 0.000 0.220 170 Q C 0.710 176.842 176.000 0.219 0.000 0.873 170 Q CA -0.034 55.846 55.803 0.127 0.000 0.936 170 Q CB 0.969 29.802 28.738 0.160 0.000 1.105 170 Q HN 0.508 nan 8.270 nan 0.000 0.520 171 I N 3.088 123.800 120.570 0.236 0.000 2.291 171 I HA 0.116 4.283 4.170 -0.006 0.000 0.292 171 I C 0.797 177.004 176.117 0.151 0.000 1.064 171 I CA 0.073 61.511 61.300 0.230 0.000 1.269 171 I CB 0.207 38.328 38.000 0.201 0.000 1.418 171 I HN 0.083 nan 8.210 nan 0.000 0.485 172 T N 1.731 116.371 114.554 0.143 0.000 2.816 172 T HA 0.151 4.498 4.350 -0.006 0.000 0.282 172 T C 1.330 176.091 174.700 0.101 0.000 0.993 172 T CA -0.285 61.873 62.100 0.097 0.000 0.994 172 T CB 1.049 69.962 68.868 0.074 0.000 1.025 172 T HN 0.602 nan 8.240 nan 0.000 0.529 173 S N 0.312 116.055 115.700 0.072 0.000 2.584 173 S HA -0.071 4.395 4.470 -0.006 0.000 0.240 173 S C 0.993 175.642 174.600 0.083 0.000 0.975 173 S CA 0.208 58.448 58.200 0.067 0.000 0.949 173 S CB -0.651 62.568 63.200 0.032 0.000 0.761 173 S HN 0.727 nan 8.310 nan 0.000 0.536 174 N N 0.611 119.374 118.700 0.104 0.000 2.235 174 N HA 0.367 5.103 4.740 -0.006 0.000 0.209 174 N C -0.495 175.139 175.510 0.207 0.000 1.122 174 N CA 0.219 53.361 53.050 0.152 0.000 0.845 174 N CB 0.362 38.946 38.487 0.163 0.000 1.004 174 N HN 0.504 nan 8.380 nan 0.000 0.499 175 M N 0.412 120.122 119.600 0.184 0.000 2.518 175 M HA 0.442 4.919 4.480 -0.006 0.000 0.300 175 M C -1.243 175.169 176.300 0.186 0.000 1.175 175 M CA -0.988 54.389 55.300 0.129 0.000 0.890 175 M CB 2.488 35.167 32.600 0.132 0.000 1.710 175 M HN -0.044 nan 8.290 nan 0.000 0.453 176 F N -0.681 119.313 119.950 0.073 0.000 2.629 176 F HA 0.872 5.396 4.527 -0.005 0.000 0.316 176 F C -1.421 174.422 175.800 0.072 0.000 1.081 176 F CA -1.310 56.730 58.000 0.067 0.000 0.954 176 F CB 0.837 39.880 39.000 0.071 0.000 1.337 176 F HN 0.470 nan 8.300 nan 0.000 0.474 177 c N 2.145 120.924 118.600 0.300 0.000 2.358 177 c HA 0.950 5.516 4.570 -0.006 0.000 0.342 177 c C 0.182 174.500 174.090 0.380 0.000 1.234 177 c CA -0.091 56.365 56.329 0.210 0.000 1.969 177 c CB 0.301 42.887 42.510 0.127 0.000 2.346 177 c HN 1.053 nan 8.230 nan 0.000 0.525 178 A N 2.149 125.183 122.820 0.357 0.000 2.515 178 A HA 0.998 5.314 4.320 -0.006 0.000 0.298 178 A C -0.047 177.612 177.584 0.124 0.000 1.059 178 A CA 0.396 52.554 52.037 0.203 0.000 0.698 178 A CB 1.339 20.394 19.000 0.091 0.000 1.289 178 A HN 2.039 nan 8.150 nan 0.000 0.404 179 G N -0.253 108.494 108.800 -0.088 0.000 2.240 179 G HA2 0.328 4.284 3.960 -0.006 0.000 0.199 179 G HA3 0.328 4.284 3.960 -0.006 0.000 0.199 179 G C -1.684 172.920 174.900 -0.494 0.000 1.342 179 G CA -0.379 44.626 45.100 -0.158 0.000 1.145 179 G HN 1.183 nan 8.290 nan 0.000 0.477 180 Y N 0.499 120.834 120.300 0.057 0.000 2.346 180 Y HA 0.565 5.111 4.550 -0.006 0.000 0.332 180 Y C 1.407 177.325 175.900 0.029 0.000 0.985 180 Y CA -0.845 57.279 58.100 0.039 0.000 1.112 180 Y CB 1.910 40.390 38.460 0.034 0.000 1.170 180 Y HN 0.420 nan 8.280 nan 0.000 0.447 181 L N 1.942 123.236 121.223 0.118 0.000 2.191 181 L HA -0.169 4.168 4.340 -0.006 0.000 0.212 181 L C 2.278 179.193 176.870 0.074 0.000 1.103 181 L CA 1.415 56.295 54.840 0.068 0.000 0.769 181 L CB -0.037 42.042 42.059 0.034 0.000 0.908 181 L HN 0.736 nan 8.230 nan 0.000 0.438 182 E N 0.958 121.222 120.200 0.106 0.000 2.482 182 E HA 0.048 4.395 4.350 -0.006 0.000 0.196 182 E C 0.998 177.636 176.600 0.065 0.000 1.047 182 E CA 0.843 57.286 56.400 0.072 0.000 0.869 182 E CB -0.032 29.705 29.700 0.061 0.000 0.836 182 E HN 0.363 nan 8.360 nan 0.000 0.520 183 G N -0.022 108.839 108.800 0.102 0.000 2.681 183 G HA2 -0.089 3.868 3.960 -0.006 0.000 0.220 183 G HA3 -0.089 3.868 3.960 -0.006 0.000 0.220 183 G C 0.822 175.749 174.900 0.044 0.000 1.353 183 G CA 0.790 45.939 45.100 0.082 0.000 0.872 183 G HN 1.071 nan 8.290 nan 0.000 0.557 184 G N -1.779 107.036 108.800 0.024 0.000 2.320 184 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.242 184 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.242 184 G C 0.290 175.177 174.900 -0.023 0.000 1.033 184 G CA 1.670 46.759 45.100 -0.017 0.000 0.620 184 G HN 1.488 nan 8.290 nan 0.000 0.517 185 K N 0.505 120.910 120.400 0.008 0.000 2.541 185 K HA 0.636 4.953 4.320 -0.006 0.000 0.250 185 K C -1.575 175.141 176.600 0.194 0.000 0.950 185 K CA -0.716 55.605 56.287 0.057 0.000 0.805 185 K CB 2.364 34.819 32.500 -0.074 0.000 1.166 185 K HN 0.168 nan 8.250 nan 0.000 0.430 186 D N 0.447 120.936 120.400 0.149 0.000 2.742 186 D HA 0.117 4.754 4.640 -0.006 0.000 0.262 186 D C -1.000 175.377 176.300 0.128 0.000 1.240 186 D CA -0.342 53.752 54.000 0.157 0.000 0.752 186 D CB 1.618 42.492 40.800 0.123 0.000 1.290 186 D HN 0.409 nan 8.370 nan 0.000 0.420 187 S N -0.086 115.707 115.700 0.156 0.000 2.645 187 S HA 0.735 5.201 4.470 -0.006 0.000 0.266 187 S C 0.120 174.778 174.600 0.097 0.000 1.258 187 S CA -0.410 57.871 58.200 0.136 0.000 0.990 187 S CB 1.366 64.691 63.200 0.209 0.000 0.967 187 S HN 0.701 nan 8.310 nan 0.000 0.556 188 c N -0.085 118.577 118.600 0.102 0.000 3.314 188 c HA 0.497 5.064 4.570 -0.006 0.000 0.344 188 c C -1.336 172.841 174.090 0.145 0.000 1.461 188 c CA -0.529 55.860 56.329 0.101 0.000 1.249 188 c CB 0.933 43.489 42.510 0.077 0.000 1.632 188 c HN 1.011 nan 8.230 nan 0.000 0.452 189 Q N 0.906 120.802 119.800 0.159 0.000 2.308 189 Q HA 0.386 4.723 4.340 -0.006 0.000 0.313 189 Q C 1.047 177.220 176.000 0.289 0.000 1.075 189 Q CA 2.276 58.204 55.803 0.208 0.000 0.995 189 Q CB -0.028 28.846 28.738 0.226 0.000 1.107 189 Q HN 1.586 nan 8.270 nan 0.000 0.380 190 G N 2.825 111.770 108.800 0.241 0.000 2.232 190 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.226 190 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.226 190 G C 0.551 175.592 174.900 0.237 0.000 0.996 190 G CA 0.136 45.383 45.100 0.246 0.000 0.626 190 G HN 0.624 nan 8.290 nan 0.000 0.509 191 D N 1.111 121.637 120.400 0.210 0.000 2.323 191 D HA 0.176 4.813 4.640 -0.006 0.000 0.209 191 D C 1.421 177.821 176.300 0.165 0.000 0.973 191 D CA 0.760 54.864 54.000 0.172 0.000 0.874 191 D CB 0.031 40.917 40.800 0.144 0.000 0.930 191 D HN 0.360 nan 8.370 nan 0.000 0.521 192 S N -0.531 115.284 115.700 0.191 0.000 2.573 192 S HA 0.234 4.700 4.470 -0.006 0.000 0.297 192 S C 1.563 176.227 174.600 0.107 0.000 1.280 192 S CA 0.941 59.260 58.200 0.199 0.000 1.061 192 S CB 0.713 64.129 63.200 0.361 0.000 0.812 192 S HN 0.495 nan 8.310 nan 0.000 0.500 193 G N 2.316 111.150 108.800 0.056 0.000 2.225 193 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.254 193 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.254 193 G C 0.455 175.397 174.900 0.070 0.000 0.988 193 G CA 0.047 45.158 45.100 0.019 0.000 0.625 193 G HN 1.148 nan 8.290 nan 0.000 0.527 194 G N 0.758 109.618 108.800 0.100 0.000 2.636 194 G HA2 0.539 4.496 3.960 -0.006 0.000 0.246 194 G HA3 0.539 4.496 3.960 -0.006 0.000 0.246 194 G C -1.815 173.152 174.900 0.112 0.000 1.216 194 G CA -0.129 45.033 45.100 0.103 0.000 0.854 194 G HN 0.341 nan 8.290 nan 0.000 0.572 195 P HA 0.315 nan 4.420 nan 0.000 0.282 195 P C -0.709 176.635 177.300 0.073 0.000 1.249 195 P CA -0.440 62.741 63.100 0.135 0.000 0.806 195 P CB 1.749 33.629 31.700 0.300 0.000 0.984 196 V N 3.541 123.473 119.914 0.030 0.000 2.357 196 V HA 0.191 4.308 4.120 -0.006 0.000 0.281 196 V C 0.099 176.190 176.094 -0.004 0.000 1.015 196 V CA -0.639 61.639 62.300 -0.037 0.000 0.827 196 V CB 1.725 33.468 31.823 -0.133 0.000 1.018 196 V HN 0.249 nan 8.190 nan 0.000 0.432 197 V N 3.911 123.820 119.914 -0.008 0.000 2.398 197 V HA 0.427 4.543 4.120 -0.006 0.000 0.286 197 V C -0.132 175.944 176.094 -0.031 0.000 1.026 197 V CA -0.302 61.966 62.300 -0.054 0.000 0.868 197 V CB 1.655 33.410 31.823 -0.113 0.000 0.982 197 V HN 0.953 nan 8.190 nan 0.000 0.443 198 c N 3.104 121.675 118.600 -0.049 0.000 2.322 198 c HA 0.491 5.057 4.570 -0.006 0.000 0.324 198 c C 0.822 174.886 174.090 -0.044 0.000 1.249 198 c CA -0.903 55.398 56.329 -0.046 0.000 1.453 198 c CB 0.083 42.550 42.510 -0.072 0.000 2.145 198 c HN 1.038 nan 8.230 nan 0.000 0.466 199 S N 1.396 117.079 115.700 -0.027 0.000 3.550 199 S HA -0.112 4.355 4.470 -0.006 0.000 0.372 199 S C 1.208 175.790 174.600 -0.029 0.000 0.966 199 S CA 1.283 59.470 58.200 -0.022 0.000 1.229 199 S CB -1.624 61.560 63.200 -0.026 0.000 0.917 199 S HN 2.453 nan 8.310 nan 0.000 0.496 200 G N -0.420 108.359 108.800 -0.034 0.000 2.168 200 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.257 200 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.257 200 G C -0.185 174.661 174.900 -0.091 0.000 0.997 200 G CA 0.744 45.810 45.100 -0.056 0.000 0.708 200 G HN 0.640 nan 8.290 nan 0.000 0.520 201 K N -0.442 119.904 120.400 -0.090 0.000 2.345 201 K HA 0.539 4.855 4.320 -0.006 0.000 0.255 201 K C -0.463 176.079 176.600 -0.096 0.000 0.934 201 K CA -1.267 54.968 56.287 -0.086 0.000 0.801 201 K CB 2.332 34.800 32.500 -0.054 0.000 1.137 201 K HN 0.226 nan 8.250 nan 0.000 0.424 202 L N 3.981 125.147 121.223 -0.096 0.000 2.385 202 L HA 0.062 4.398 4.340 -0.006 0.000 0.285 202 L C 0.903 177.785 176.870 0.020 0.000 1.125 202 L CA 0.664 55.465 54.840 -0.065 0.000 0.890 202 L CB 0.172 42.188 42.059 -0.071 0.000 1.251 202 L HN 0.430 nan 8.230 nan 0.000 0.445 203 Q N 3.563 123.390 119.800 0.046 0.000 2.396 203 Q HA 0.358 4.695 4.340 -0.006 0.000 0.209 203 Q C 0.570 176.763 176.000 0.322 0.000 0.906 203 Q CA 0.561 56.432 55.803 0.114 0.000 0.927 203 Q CB 1.038 29.767 28.738 -0.014 0.000 1.069 203 Q HN 0.748 nan 8.270 nan 0.000 0.523 204 G N 0.533 109.495 108.800 0.269 0.000 2.620 204 G HA2 0.645 4.601 3.960 -0.006 0.000 0.301 204 G HA3 0.645 4.601 3.960 -0.006 0.000 0.301 204 G C -1.114 173.867 174.900 0.135 0.000 1.347 204 G CA -0.544 44.713 45.100 0.262 0.000 0.971 204 G HN 0.010 nan 8.290 nan 0.000 0.488 205 I N 1.693 122.342 120.570 0.131 0.000 2.389 205 I HA 0.204 4.371 4.170 -0.006 0.000 0.288 205 I C 0.169 176.411 176.117 0.209 0.000 0.999 205 I CA -1.033 60.342 61.300 0.124 0.000 1.129 205 I CB 2.107 40.143 38.000 0.061 0.000 1.288 205 I HN 0.094 nan 8.210 nan 0.000 0.444 206 V N 5.487 125.562 119.914 0.268 0.000 2.539 206 V HA -0.069 4.047 4.120 -0.006 0.000 0.300 206 V C 0.873 177.034 176.094 0.112 0.000 1.019 206 V CA 0.795 63.264 62.300 0.281 0.000 1.160 206 V CB 0.649 32.621 31.823 0.249 0.000 0.901 206 V HN 0.988 nan 8.190 nan 0.000 0.481 207 S N 4.959 120.631 115.700 -0.046 0.000 3.393 207 S HA 0.382 4.848 4.470 -0.006 0.000 0.209 207 S C -0.077 174.648 174.600 0.209 0.000 0.897 207 S CA 0.036 58.324 58.200 0.146 0.000 0.825 207 S CB 0.589 63.857 63.200 0.113 0.000 0.898 207 S HN 0.886 nan 8.310 nan 0.000 0.615 208 W N 0.185 121.348 121.300 -0.228 0.000 2.961 208 W HA 0.663 5.319 4.660 -0.006 0.000 0.368 208 W C -0.451 175.883 176.519 -0.309 0.000 1.213 208 W CA -0.494 56.709 57.345 -0.237 0.000 1.173 208 W CB 0.377 29.697 29.460 -0.233 0.000 1.487 208 W HN 0.694 nan 8.180 nan 0.000 0.585 209 G N -0.044 108.781 108.800 0.041 0.000 2.328 209 G HA2 0.382 4.339 3.960 -0.006 0.000 0.295 209 G HA3 0.382 4.339 3.960 -0.006 0.000 0.295 209 G C -2.175 172.824 174.900 0.166 0.000 1.413 209 G CA -0.632 44.402 45.100 -0.110 0.000 0.817 209 G HN 0.576 nan 8.290 nan 0.000 0.546 210 S N 0.065 115.927 115.700 0.270 0.000 2.498 210 S HA 0.658 5.124 4.470 -0.006 0.000 0.324 210 S C 0.872 175.573 174.600 0.169 0.000 1.071 210 S CA 1.385 59.749 58.200 0.273 0.000 1.113 210 S CB 0.050 63.504 63.200 0.423 0.000 0.976 210 S HN 2.531 nan 8.310 nan 0.000 0.462 211 G N 3.470 112.339 108.800 0.116 0.000 2.601 211 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.252 211 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.252 211 G C -0.393 174.552 174.900 0.076 0.000 1.294 211 G CA -0.116 45.033 45.100 0.082 0.000 0.912 211 G HN 1.034 nan 8.290 nan 0.000 0.574 212 c N -0.219 118.418 118.600 0.061 0.000 2.431 212 c HA 0.814 5.380 4.570 -0.006 0.000 0.321 212 c C 1.221 175.344 174.090 0.053 0.000 1.202 212 c CA 1.003 57.367 56.329 0.057 0.000 1.398 212 c CB 0.360 42.897 42.510 0.046 0.000 2.047 212 c HN 2.667 nan 8.230 nan 0.000 0.465 213 A N 2.438 125.297 122.820 0.066 0.000 2.945 213 A HA -0.187 4.129 4.320 -0.006 0.000 0.263 213 A C 0.436 178.053 177.584 0.055 0.000 1.293 213 A CA 1.067 53.143 52.037 0.066 0.000 0.944 213 A CB -1.526 17.502 19.000 0.047 0.000 1.093 213 A HN 0.847 nan 8.150 nan 0.000 0.786 214 Q N 0.135 119.966 119.800 0.052 0.000 2.364 214 Q HA 0.278 4.615 4.340 -0.006 0.000 0.267 214 Q C 0.489 176.509 176.000 0.033 0.000 0.999 214 Q CA 0.319 56.145 55.803 0.038 0.000 0.886 214 Q CB 0.565 29.325 28.738 0.038 0.000 1.243 214 Q HN 0.660 nan 8.270 nan 0.000 0.415 215 K N 2.107 122.521 120.400 0.022 0.000 2.550 215 K HA -0.200 4.116 4.320 -0.006 0.000 0.280 215 K C 0.184 176.779 176.600 -0.008 0.000 0.987 215 K CA 0.422 56.718 56.287 0.016 0.000 1.048 215 K CB 0.169 32.675 32.500 0.010 0.000 0.879 215 K HN 0.572 nan 8.250 nan 0.000 0.491 216 N N 1.752 120.442 118.700 -0.016 0.000 2.753 216 N HA -0.182 4.554 4.740 -0.006 0.000 0.251 216 N C -1.498 173.927 175.510 -0.142 0.000 1.097 216 N CA 1.559 54.571 53.050 -0.064 0.000 0.786 216 N CB -0.534 37.913 38.487 -0.067 0.000 1.137 216 N HN 0.645 nan 8.380 nan 0.000 0.566 217 K N -0.167 120.181 120.400 -0.085 0.000 3.029 217 K HA 0.259 4.576 4.320 -0.006 0.000 0.169 217 K C -2.616 174.023 176.600 0.065 0.000 1.090 217 K CA -1.224 55.006 56.287 -0.095 0.000 0.883 217 K CB 1.959 34.453 32.500 -0.010 0.000 1.080 217 K HN 0.141 nan 8.250 nan 0.000 0.613 218 P HA 0.008 nan 4.420 nan 0.000 0.272 218 P C 0.404 177.746 177.300 0.070 0.000 1.240 218 P CA -0.068 63.092 63.100 0.100 0.000 0.791 218 P CB 0.693 32.444 31.700 0.086 0.000 0.978 219 G N -0.000 108.797 108.800 -0.005 0.000 2.554 219 G HA2 0.362 4.319 3.960 -0.006 0.000 0.238 219 G HA3 0.362 4.319 3.960 -0.006 0.000 0.238 219 G C -0.486 174.015 174.900 -0.665 0.000 1.259 219 G CA -0.309 44.593 45.100 -0.329 0.000 0.843 219 G HN 0.351 nan 8.290 nan 0.000 0.582 220 V N 1.700 120.892 119.914 -1.203 0.000 2.581 220 V HA 0.512 4.629 4.120 -0.006 0.000 0.303 220 V C -0.963 174.278 176.094 -1.422 0.000 1.041 220 V CA -0.633 60.898 62.300 -1.282 0.000 0.907 220 V CB 1.299 31.979 31.823 -1.905 0.000 0.994 220 V HN 0.639 nan 8.190 nan 0.000 0.442 221 Y N 0.422 120.303 120.300 -0.699 0.000 2.462 221 Y HA 0.475 5.021 4.550 -0.006 0.000 0.346 221 Y C 0.671 176.261 175.900 -0.516 0.000 0.976 221 Y CA -0.874 56.824 58.100 -0.671 0.000 1.044 221 Y CB 1.916 39.776 38.460 -1.000 0.000 1.230 221 Y HN 0.531 nan 8.280 nan 0.000 0.455 222 T N 3.079 117.584 114.554 -0.082 0.000 2.834 222 T HA 0.050 4.396 4.350 -0.006 0.000 0.298 222 T C 0.116 174.915 174.700 0.165 0.000 0.966 222 T CA -0.472 61.656 62.100 0.046 0.000 1.141 222 T CB 0.130 69.011 68.868 0.021 0.000 0.905 222 T HN 0.376 nan 8.240 nan 0.000 0.535 223 K N 4.314 124.906 120.400 0.320 0.000 2.171 223 K HA 0.157 4.473 4.320 -0.006 0.000 0.274 223 K C 1.075 177.943 176.600 0.446 0.000 1.110 223 K CA -0.306 56.271 56.287 0.483 0.000 0.952 223 K CB -0.080 32.676 32.500 0.428 0.000 1.309 223 K HN 0.398 nan 8.250 nan 0.000 0.414 224 V N 3.182 123.333 119.914 0.394 0.000 2.392 224 V HA -0.361 3.755 4.120 -0.006 0.000 0.249 224 V C 2.360 178.645 176.094 0.318 0.000 1.059 224 V CA 1.982 64.503 62.300 0.368 0.000 1.051 224 V CB -1.049 30.913 31.823 0.232 0.000 0.658 224 V HN 0.988 nan 8.190 nan 0.000 0.455 225 c N 0.321 119.037 118.600 0.194 0.000 2.409 225 c HA -0.090 4.476 4.570 -0.006 0.000 0.288 225 c C 2.196 176.315 174.090 0.049 0.000 1.395 225 c CA 0.624 57.013 56.329 0.100 0.000 1.792 225 c CB -1.839 40.696 42.510 0.042 0.000 1.847 225 c HN 0.571 nan 8.230 nan 0.000 0.534 226 N N -0.145 118.553 118.700 -0.003 0.000 2.494 226 N HA 0.060 4.796 4.740 -0.006 0.000 0.182 226 N C 0.763 176.031 175.510 -0.403 0.000 1.076 226 N CA 0.963 53.846 53.050 -0.278 0.000 0.908 226 N CB -0.309 37.864 38.487 -0.522 0.000 0.967 226 N HN 0.770 nan 8.380 nan 0.000 0.449 227 Y N -1.369 119.014 120.300 0.138 0.000 2.500 227 Y HA 0.251 4.798 4.550 -0.005 0.000 0.246 227 Y C 1.825 177.878 175.900 0.255 0.000 1.146 227 Y CA -0.256 57.991 58.100 0.245 0.000 1.230 227 Y CB 0.206 38.831 38.460 0.274 0.000 1.214 227 Y HN -0.211 nan 8.280 nan 0.000 0.526 228 V N -0.500 119.561 119.914 0.245 0.000 2.282 228 V HA -0.349 3.768 4.120 -0.006 0.000 0.249 228 V C 2.486 178.648 176.094 0.113 0.000 1.057 228 V CA 2.405 64.795 62.300 0.149 0.000 1.032 228 V CB -0.846 31.026 31.823 0.082 0.000 0.645 228 V HN 0.482 nan 8.190 nan 0.000 0.447 229 S N -1.259 114.512 115.700 0.118 0.000 2.348 229 S HA -0.293 4.173 4.470 -0.006 0.000 0.221 229 S C 1.696 176.370 174.600 0.124 0.000 1.033 229 S CA 2.107 60.361 58.200 0.091 0.000 1.010 229 S CB -0.570 62.681 63.200 0.085 0.000 0.891 229 S HN 0.720 nan 8.310 nan 0.000 0.442 230 W N 1.863 123.199 121.300 0.060 0.000 2.338 230 W HA -0.083 4.573 4.660 -0.007 0.000 0.304 230 W C 1.813 178.346 176.519 0.022 0.000 1.212 230 W CA 1.633 59.021 57.345 0.072 0.000 1.264 230 W CB -0.561 29.023 29.460 0.207 0.000 1.142 230 W HN 0.334 nan 8.180 nan 0.000 0.512 231 I N 0.809 121.375 120.570 -0.007 0.000 2.163 231 I HA -0.383 3.784 4.170 -0.006 0.000 0.243 231 I C 2.421 178.276 176.117 -0.437 0.000 1.085 231 I CA 1.918 63.027 61.300 -0.319 0.000 1.347 231 I CB -0.652 37.325 38.000 -0.038 0.000 1.044 231 I HN -0.042 nan 8.210 nan 0.000 0.408 232 K N 0.164 120.413 120.400 -0.252 0.000 2.057 232 K HA -0.193 4.124 4.320 -0.006 0.000 0.207 232 K C 2.235 178.656 176.600 -0.298 0.000 1.049 232 K CA 1.152 57.291 56.287 -0.248 0.000 0.931 232 K CB -0.068 32.353 32.500 -0.131 0.000 0.714 232 K HN 0.312 nan 8.250 nan 0.000 0.440 233 Q N -0.058 119.570 119.800 -0.287 0.000 2.079 233 Q HA -0.110 4.226 4.340 -0.006 0.000 0.200 233 Q C 2.167 177.948 176.000 -0.365 0.000 0.974 233 Q CA 1.692 57.340 55.803 -0.258 0.000 0.840 233 Q CB -0.576 28.055 28.738 -0.179 0.000 0.898 233 Q HN 0.343 nan 8.270 nan 0.000 0.430 234 T N 2.022 116.210 114.554 -0.610 0.000 2.708 234 T HA -0.067 4.280 4.350 -0.006 0.000 0.266 234 T C 2.127 176.444 174.700 -0.639 0.000 1.037 234 T CA 0.992 62.693 62.100 -0.666 0.000 1.146 234 T CB -0.258 67.964 68.868 -1.076 0.000 0.865 234 T HN 0.174 nan 8.240 nan 0.000 0.435 235 I N 1.609 121.680 120.570 -0.832 0.000 2.163 235 I HA -0.204 3.963 4.170 -0.006 0.000 0.243 235 I C 2.931 178.831 176.117 -0.361 0.000 1.085 235 I CA 1.262 62.012 61.300 -0.916 0.000 1.347 235 I CB -0.499 36.939 38.000 -0.937 0.000 1.044 235 I HN 0.200 nan 8.210 nan 0.000 0.408 236 A N -0.263 122.394 122.820 -0.272 0.000 2.015 236 A HA -0.130 4.186 4.320 -0.006 0.000 0.219 236 A C 2.330 179.867 177.584 -0.078 0.000 1.163 236 A CA 1.892 53.848 52.037 -0.136 0.000 0.646 236 A CB -0.416 18.511 19.000 -0.122 0.000 0.806 236 A HN 0.419 nan 8.150 nan 0.000 0.448 237 S N -0.256 115.387 115.700 -0.096 0.000 2.535 237 S HA 0.145 4.612 4.470 -0.006 0.000 0.214 237 S C 0.577 175.190 174.600 0.022 0.000 0.980 237 S CA -0.368 57.809 58.200 -0.039 0.000 0.907 237 S CB 0.002 63.166 63.200 -0.059 0.000 0.790 237 S HN 0.598 nan 8.310 nan 0.000 0.510 238 N N 0.000 118.747 118.700 0.078 0.000 1.763 238 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 238 N CA 0.000 53.168 53.050 0.196 0.000 0.885 238 N CB 0.000 38.680 38.487 0.321 0.000 1.341 238 N HN 0.000 nan 8.380 nan 0.000 0.667