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 1gha_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 0.000 176.112 176.117 -0.008 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 16 I CB 0.000 37.958 38.000 -0.071 0.000 1.214 17 V N 6.305 126.224 119.914 0.009 0.000 2.521 17 V HA 0.203 4.323 4.120 0.000 0.000 0.286 17 V C 1.079 177.178 176.094 0.009 0.000 1.034 17 V CA 0.186 62.499 62.300 0.021 0.000 1.045 17 V CB 0.818 32.663 31.823 0.036 0.000 0.974 17 V HN 0.969 nan 8.190 nan 0.000 0.480 18 N N 2.869 121.575 118.700 0.009 0.000 2.815 18 N HA -0.132 4.608 4.740 0.000 0.000 0.248 18 N C 0.146 175.655 175.510 -0.002 0.000 1.110 18 N CA 1.042 54.095 53.050 0.006 0.000 0.699 18 N CB -0.918 37.574 38.487 0.009 0.000 1.040 18 N HN 0.990 nan 8.380 nan 0.000 0.555 19 G N -0.678 108.116 108.800 -0.010 0.000 2.671 19 G HA2 0.700 4.660 3.960 0.000 0.000 0.275 19 G HA3 0.700 4.660 3.960 0.000 0.000 0.275 19 G C -0.474 174.421 174.900 -0.007 0.000 1.368 19 G CA -0.381 44.708 45.100 -0.019 0.000 1.044 19 G HN 0.321 nan 8.290 nan 0.000 0.543 20 E N -1.150 119.048 120.200 -0.004 0.000 2.410 20 E HA 0.401 4.751 4.350 0.000 0.000 0.269 20 E C -0.915 175.696 176.600 0.020 0.000 0.937 20 E CA -0.772 55.637 56.400 0.015 0.000 0.793 20 E CB 2.207 31.925 29.700 0.031 0.000 1.314 20 E HN 0.498 nan 8.360 nan 0.000 0.447 21 E N 0.401 120.629 120.200 0.047 0.000 2.366 21 E HA 0.431 4.781 4.350 0.000 0.000 0.266 21 E C -1.003 175.677 176.600 0.134 0.000 1.051 21 E CA -0.399 56.054 56.400 0.089 0.000 0.884 21 E CB 0.783 30.557 29.700 0.123 0.000 1.006 21 E HN 0.512 nan 8.360 nan 0.000 0.417 22 A N 3.114 126.063 122.820 0.215 0.000 2.252 22 A HA 0.378 4.698 4.320 0.000 0.000 0.305 22 A C -0.596 177.053 177.584 0.108 0.000 1.097 22 A CA -0.686 51.487 52.037 0.227 0.000 0.849 22 A CB 1.114 20.320 19.000 0.342 0.000 1.142 22 A HN 0.477 nan 8.150 nan 0.000 0.499 23 V N 2.415 122.296 119.914 -0.056 0.000 2.508 23 V HA 0.182 4.302 4.120 0.000 0.000 0.281 23 V C -2.078 173.801 176.094 -0.359 0.000 1.041 23 V CA -0.958 61.208 62.300 -0.223 0.000 1.016 23 V CB 0.857 32.540 31.823 -0.233 0.000 0.984 23 V HN 0.707 nan 8.190 nan 0.000 0.478 24 P HA 0.145 nan 4.420 nan 0.000 0.258 24 P C 0.905 177.971 177.300 -0.390 0.000 1.187 24 P CA 1.451 64.032 63.100 -0.865 0.000 0.767 24 P CB 0.263 31.340 31.700 -1.038 0.000 0.770 25 G N 3.069 111.734 108.800 -0.226 0.000 2.176 25 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 25 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 25 G C 1.310 176.026 174.900 -0.306 0.000 0.979 25 G CA 0.513 45.496 45.100 -0.196 0.000 0.641 25 G HN 0.559 nan 8.290 nan 0.000 0.530 26 S N -1.404 114.044 115.700 -0.421 0.000 2.423 26 S HA 0.031 4.501 4.470 0.000 0.000 0.231 26 S C 0.867 174.844 174.600 -1.039 0.000 1.014 26 S CA 1.148 58.923 58.200 -0.708 0.000 0.965 26 S CB -0.296 62.419 63.200 -0.809 0.000 0.785 26 S HN 0.702 nan 8.310 nan 0.000 0.495 27 W N 2.000 123.000 121.300 -0.499 0.000 2.286 27 W HA 0.479 5.139 4.660 -0.000 0.000 0.296 27 W C -2.414 173.547 176.519 -0.930 0.000 0.911 27 W CA -2.321 54.459 57.345 -0.942 0.000 1.761 27 W CB 0.836 29.878 29.460 -0.697 0.000 1.820 27 W HN 0.150 nan 8.180 nan 0.000 0.403 28 P HA -0.203 nan 4.420 nan 0.000 0.223 28 P C 1.045 178.243 177.300 -0.170 0.000 1.144 28 P CA 1.638 64.537 63.100 -0.336 0.000 0.783 28 P CB -0.042 31.514 31.700 -0.240 0.000 0.771 29 W N -0.919 120.408 121.300 0.046 0.000 2.863 29 W HA 0.277 4.937 4.660 -0.000 0.000 0.258 29 W C 0.608 177.175 176.519 0.081 0.000 1.298 29 W CA -0.332 57.035 57.345 0.037 0.000 1.451 29 W CB -1.565 27.910 29.460 0.025 0.000 1.107 29 W HN -0.182 nan 8.180 nan 0.000 0.641 30 Q N 2.983 122.798 119.800 0.024 0.000 2.274 30 Q HA 0.283 4.623 4.340 0.000 0.000 0.280 30 Q C -0.161 175.958 176.000 0.199 0.000 1.047 30 Q CA 0.148 56.020 55.803 0.116 0.000 0.907 30 Q CB 0.849 29.546 28.738 -0.068 0.000 1.171 30 Q HN 0.277 nan 8.270 nan 0.000 0.381 31 V N 0.569 120.627 119.914 0.240 0.000 3.126 31 V HA 0.869 4.989 4.120 0.000 0.000 0.314 31 V C -0.699 175.555 176.094 0.267 0.000 1.138 31 V CA -0.718 61.719 62.300 0.228 0.000 1.034 31 V CB 2.054 33.966 31.823 0.148 0.000 1.075 31 V HN 0.702 nan 8.190 nan 0.000 0.442 32 S N 1.316 117.092 115.700 0.126 0.000 2.605 32 S HA 0.696 5.166 4.470 0.000 0.000 0.308 32 S C -0.865 173.677 174.600 -0.096 0.000 1.113 32 S CA -0.655 57.574 58.200 0.049 0.000 1.049 32 S CB 0.654 63.684 63.200 -0.283 0.000 1.001 32 S HN 0.769 nan 8.310 nan 0.000 0.480 33 L N 4.928 125.975 121.223 -0.293 0.000 2.265 33 L HA 0.489 4.829 4.340 0.000 0.000 0.288 33 L C 0.077 176.542 176.870 -0.675 0.000 1.058 33 L CA -0.256 54.277 54.840 -0.512 0.000 0.809 33 L CB 1.048 42.620 42.059 -0.812 0.000 1.179 33 L HN 0.646 nan 8.230 nan 0.000 0.429 34 Q N 1.774 121.474 119.800 -0.168 0.000 2.375 34 Q HA 0.306 4.646 4.340 0.000 0.000 0.271 34 Q C -1.096 175.099 176.000 0.325 0.000 1.074 34 Q CA -1.088 54.758 55.803 0.071 0.000 0.808 34 Q CB 2.679 31.418 28.738 0.002 0.000 1.327 34 Q HN 0.613 nan 8.270 nan 0.000 0.441 35 D N 0.508 121.166 120.400 0.431 0.000 2.398 35 D HA -0.025 4.615 4.640 0.000 0.000 0.247 35 D C 0.561 176.945 176.300 0.140 0.000 1.227 35 D CA -0.532 53.611 54.000 0.239 0.000 0.980 35 D CB 0.642 41.515 40.800 0.121 0.000 1.106 35 D HN 0.559 nan 8.370 nan 0.000 0.493 36 K N -1.307 119.140 120.400 0.078 0.000 2.574 36 K HA -0.065 4.255 4.320 0.000 0.000 0.193 36 K C 0.677 177.306 176.600 0.049 0.000 1.035 36 K CA 0.666 56.983 56.287 0.051 0.000 0.982 36 K CB -0.403 32.112 32.500 0.026 0.000 0.795 36 K HN 0.297 nan 8.250 nan 0.000 0.491 37 T N 0.088 114.685 114.554 0.072 0.000 3.057 37 T HA 0.136 4.486 4.350 0.000 0.000 0.254 37 T C 1.192 175.950 174.700 0.096 0.000 1.094 37 T CA 0.741 62.882 62.100 0.068 0.000 1.088 37 T CB 0.310 69.214 68.868 0.061 0.000 0.934 37 T HN 0.643 nan 8.240 nan 0.000 0.497 38 G N 1.399 110.271 108.800 0.119 0.000 2.179 38 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 38 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 38 G C 0.070 175.057 174.900 0.145 0.000 0.990 38 G CA -0.298 44.859 45.100 0.096 0.000 0.646 38 G HN 0.524 nan 8.290 nan 0.000 0.517 39 F N 3.457 123.442 119.950 0.058 0.000 2.502 39 F HA 0.577 5.104 4.527 0.000 0.000 0.371 39 F C 0.886 176.772 175.800 0.144 0.000 1.083 39 F CA -0.821 57.232 58.000 0.087 0.000 1.174 39 F CB 0.178 39.225 39.000 0.078 0.000 1.096 39 F HN 0.328 nan 8.300 nan 0.000 0.545 40 H N 7.394 126.133 119.070 -0.553 0.000 3.026 40 H HA 0.121 4.677 4.556 0.000 0.000 0.289 40 H C 0.105 174.913 175.328 -0.866 0.000 1.022 40 H CA 0.334 56.021 56.048 -0.601 0.000 1.477 40 H CB 0.181 29.620 29.762 -0.539 0.000 1.510 40 H HN 0.624 nan 8.280 nan 0.000 0.535 41 F N 1.206 120.516 119.950 -1.068 0.000 2.740 41 F HA 0.411 4.938 4.527 0.000 0.000 0.304 41 F C -0.097 175.361 175.800 -0.570 0.000 1.098 41 F CA -0.707 56.874 58.000 -0.699 0.000 1.258 41 F CB -0.014 38.901 39.000 -0.143 0.000 1.061 41 F HN 0.427 nan 8.300 nan 0.000 0.598 42 c N 0.388 118.248 118.600 -1.234 0.000 3.318 42 c HA 0.821 5.391 4.570 0.000 0.000 0.322 42 c C 0.623 174.480 174.090 -0.389 0.000 1.398 42 c CA -0.421 55.536 56.329 -0.619 0.000 1.339 42 c CB 1.232 43.482 42.510 -0.434 0.000 1.668 42 c HN 0.676 nan 8.230 nan 0.000 0.462 43 G N -0.407 108.353 108.800 -0.066 0.000 2.705 43 G HA2 0.844 4.804 3.960 0.000 0.000 0.299 43 G HA3 0.844 4.804 3.960 0.000 0.000 0.299 43 G C -0.485 174.432 174.900 0.028 0.000 1.315 43 G CA 0.074 45.236 45.100 0.103 0.000 1.045 43 G HN 1.421 nan 8.290 nan 0.000 0.517 44 G N -1.862 106.992 108.800 0.090 0.000 2.523 44 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 44 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 44 G C -1.468 173.521 174.900 0.147 0.000 1.450 44 G CA -0.273 44.878 45.100 0.084 0.000 0.790 44 G HN 0.865 nan 8.290 nan 0.000 0.496 45 S N -0.363 115.426 115.700 0.148 0.000 2.594 45 S HA 0.519 4.989 4.470 0.000 0.000 0.296 45 S C -0.302 174.413 174.600 0.192 0.000 1.124 45 S CA -0.486 57.837 58.200 0.205 0.000 1.011 45 S CB 1.408 64.681 63.200 0.123 0.000 1.016 45 S HN 0.552 nan 8.310 nan 0.000 0.485 46 L N 4.117 125.495 121.223 0.258 0.000 2.361 46 L HA 0.344 4.684 4.340 0.000 0.000 0.278 46 L C 1.299 178.302 176.870 0.222 0.000 1.113 46 L CA 0.000 54.999 54.840 0.266 0.000 0.849 46 L CB 0.382 42.629 42.059 0.314 0.000 1.155 46 L HN 0.779 nan 8.230 nan 0.000 0.452 47 I N 0.537 121.243 120.570 0.226 0.000 4.057 47 I HA 0.277 4.447 4.170 0.000 0.000 0.334 47 I C 0.316 176.579 176.117 0.243 0.000 1.308 47 I CA -0.153 61.245 61.300 0.163 0.000 1.125 47 I CB -0.034 38.023 38.000 0.096 0.000 1.034 47 I HN 0.776 nan 8.210 nan 0.000 0.401 48 N N 0.963 119.893 118.700 0.384 0.000 3.501 48 N HA -0.035 4.705 4.740 0.000 0.000 0.235 48 N C -0.171 175.545 175.510 0.343 0.000 1.442 48 N CA -0.317 52.995 53.050 0.436 0.000 0.872 48 N CB 0.417 39.059 38.487 0.257 0.000 1.414 48 N HN 0.045 nan 8.380 nan 0.000 0.485 49 E N 0.225 120.327 120.200 -0.163 0.000 2.333 49 E HA -0.121 4.229 4.350 0.000 0.000 0.198 49 E C 0.174 176.704 176.600 -0.117 0.000 1.007 49 E CA 1.173 57.323 56.400 -0.418 0.000 0.845 49 E CB -0.369 28.870 29.700 -0.769 0.000 0.766 49 E HN 0.502 nan 8.360 nan 0.000 0.507 50 N N -0.861 117.830 118.700 -0.015 0.000 2.197 50 N HA 0.065 4.805 4.740 0.000 0.000 0.201 50 N C -0.750 174.575 175.510 -0.308 0.000 1.148 50 N CA -0.010 52.961 53.050 -0.132 0.000 0.883 50 N CB 0.477 38.879 38.487 -0.141 0.000 1.012 50 N HN 0.087 nan 8.380 nan 0.000 0.507 51 W N 1.036 122.362 121.300 0.044 0.000 2.785 51 W HA 0.527 5.187 4.660 -0.000 0.000 0.333 51 W C -0.513 176.053 176.519 0.078 0.000 1.062 51 W CA -0.515 56.858 57.345 0.047 0.000 1.233 51 W CB 1.373 30.838 29.460 0.009 0.000 1.413 51 W HN -0.418 nan 8.180 nan 0.000 0.489 52 V N 3.992 124.081 119.914 0.291 0.000 2.680 52 V HA 0.628 4.748 4.120 0.000 0.000 0.309 52 V C -0.428 175.795 176.094 0.215 0.000 1.052 52 V CA -1.198 61.231 62.300 0.214 0.000 0.908 52 V CB 1.731 33.636 31.823 0.137 0.000 1.001 52 V HN 0.338 nan 8.190 nan 0.000 0.431 53 V N 1.277 121.284 119.914 0.154 0.000 2.495 53 V HA 0.959 5.079 4.120 0.000 0.000 0.298 53 V C -0.438 175.701 176.094 0.075 0.000 1.031 53 V CA 0.002 62.368 62.300 0.111 0.000 0.871 53 V CB 1.381 33.246 31.823 0.070 0.000 0.988 53 V HN 0.963 nan 8.190 nan 0.000 0.432 54 T N 2.985 117.571 114.554 0.054 0.000 2.681 54 T HA 0.784 5.134 4.350 0.000 0.000 0.296 54 T C -0.303 174.390 174.700 -0.011 0.000 1.157 54 T CA 0.039 62.148 62.100 0.015 0.000 1.025 54 T CB 1.759 70.626 68.868 -0.001 0.000 1.441 54 T HN 1.730 nan 8.240 nan 0.000 0.504 55 A N 0.797 123.585 122.820 -0.053 0.000 2.401 55 A HA 0.665 4.985 4.320 0.000 0.000 0.259 55 A C 1.537 179.031 177.584 -0.149 0.000 1.103 55 A CA 0.297 52.291 52.037 -0.071 0.000 0.789 55 A CB -0.004 18.948 19.000 -0.080 0.000 1.035 55 A HN 1.237 nan 8.150 nan 0.000 0.491 56 A N 1.458 124.151 122.820 -0.211 0.000 2.019 56 A HA -0.149 4.171 4.320 0.000 0.000 0.219 56 A C 1.779 179.143 177.584 -0.366 0.000 1.164 56 A CA 1.706 53.510 52.037 -0.389 0.000 0.644 56 A CB -0.879 17.637 19.000 -0.808 0.000 0.805 56 A HN 1.096 nan 8.150 nan 0.000 0.449 57 H N -1.790 117.108 119.070 -0.287 0.000 2.546 57 H HA -0.046 4.510 4.556 -0.000 0.000 0.277 57 H C 1.683 177.025 175.328 0.022 0.000 1.004 57 H CA 1.253 57.267 56.048 -0.057 0.000 1.231 57 H CB -0.802 29.004 29.762 0.073 0.000 1.382 57 H HN 0.399 nan 8.280 nan 0.000 0.580 58 c N 1.172 119.558 118.600 -0.356 0.000 2.419 58 c HA 0.070 4.640 4.570 0.000 0.000 0.283 58 c C 1.947 176.050 174.090 0.022 0.000 1.373 58 c CA 1.092 57.337 56.329 -0.141 0.000 1.781 58 c CB -1.329 41.150 42.510 -0.051 0.000 1.886 58 c HN 0.925 nan 8.230 nan 0.000 0.520 59 G N 0.818 109.611 108.800 -0.011 0.000 2.314 59 G HA2 -0.205 3.755 3.960 0.000 0.000 0.292 59 G HA3 -0.205 3.755 3.960 0.000 0.000 0.292 59 G C -0.015 174.876 174.900 -0.016 0.000 1.059 59 G CA 0.276 45.369 45.100 -0.011 0.000 0.982 59 G HN 0.422 nan 8.290 nan 0.000 0.505 60 V N 0.961 120.907 119.914 0.053 0.000 2.740 60 V HA 0.565 4.685 4.120 0.000 0.000 0.303 60 V C 1.242 177.355 176.094 0.031 0.000 1.054 60 V CA 0.770 63.130 62.300 0.101 0.000 1.106 60 V CB 1.148 33.060 31.823 0.148 0.000 0.957 60 V HN 0.905 nan 8.190 nan 0.000 0.486 61 T N -0.150 114.416 114.554 0.021 0.000 2.910 61 T HA 0.332 4.682 4.350 0.000 0.000 0.287 61 T C 1.027 175.732 174.700 0.008 0.000 1.050 61 T CA 0.098 62.194 62.100 -0.006 0.000 1.011 61 T CB 1.539 70.388 68.868 -0.031 0.000 1.195 61 T HN 0.731 nan 8.240 nan 0.000 0.540 62 T N -1.764 112.784 114.554 -0.011 0.000 3.085 62 T HA 0.012 4.362 4.350 0.000 0.000 0.263 62 T C 1.748 176.447 174.700 -0.001 0.000 1.127 62 T CA 0.702 62.796 62.100 -0.010 0.000 1.103 62 T CB -0.661 68.191 68.868 -0.027 0.000 0.921 62 T HN 0.453 nan 8.240 nan 0.000 0.510 63 S N 1.364 117.063 115.700 -0.001 0.000 2.522 63 S HA 0.063 4.533 4.470 0.000 0.000 0.227 63 S C 0.649 175.264 174.600 0.024 0.000 0.986 63 S CA 0.085 58.286 58.200 0.003 0.000 0.929 63 S CB -0.177 63.017 63.200 -0.010 0.000 0.769 63 S HN 0.606 nan 8.310 nan 0.000 0.529 64 D N 0.549 120.979 120.400 0.049 0.000 2.451 64 D HA 0.438 5.078 4.640 0.000 0.000 0.259 64 D C -0.353 175.996 176.300 0.082 0.000 1.201 64 D CA -0.147 53.917 54.000 0.108 0.000 1.028 64 D CB 1.197 42.127 40.800 0.216 0.000 1.095 64 D HN -0.014 nan 8.370 nan 0.000 0.539 65 V N 0.125 120.095 119.914 0.094 0.000 2.971 65 V HA 0.315 4.435 4.120 0.000 0.000 0.309 65 V C -1.160 174.946 176.094 0.021 0.000 1.130 65 V CA -0.600 61.727 62.300 0.045 0.000 0.964 65 V CB 2.195 34.036 31.823 0.031 0.000 1.029 65 V HN 0.229 nan 8.190 nan 0.000 0.427 66 V N 6.446 126.367 119.914 0.011 0.000 2.394 66 V HA 0.490 4.610 4.120 0.000 0.000 0.282 66 V C -0.220 175.878 176.094 0.006 0.000 1.031 66 V CA -0.422 61.880 62.300 0.004 0.000 0.881 66 V CB 1.655 33.492 31.823 0.023 0.000 0.982 66 V HN 0.644 nan 8.190 nan 0.000 0.451 67 V N 4.728 124.636 119.914 -0.009 0.000 2.370 67 V HA 0.798 4.918 4.120 0.000 0.000 0.283 67 V C 0.380 176.496 176.094 0.037 0.000 1.023 67 V CA -0.352 61.941 62.300 -0.010 0.000 0.857 67 V CB 1.403 33.179 31.823 -0.078 0.000 0.985 67 V HN 0.978 nan 8.190 nan 0.000 0.443 68 A N 3.280 126.137 122.820 0.062 0.000 2.356 68 A HA 0.815 5.135 4.320 0.000 0.000 0.323 68 A C 0.918 178.560 177.584 0.097 0.000 1.119 68 A CA -0.058 52.041 52.037 0.103 0.000 0.790 68 A CB 1.370 20.445 19.000 0.125 0.000 1.273 68 A HN 2.020 nan 8.150 nan 0.000 0.452 69 G N 0.190 109.058 108.800 0.114 0.000 2.160 69 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 69 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 69 G C 0.006 174.982 174.900 0.128 0.000 1.022 69 G CA 0.677 45.837 45.100 0.100 0.000 0.741 69 G HN 1.056 nan 8.290 nan 0.000 0.508 70 E N -1.336 118.973 120.200 0.181 0.000 2.204 70 E HA 0.725 5.075 4.350 0.000 0.000 0.276 70 E C 0.532 177.398 176.600 0.443 0.000 0.974 70 E CA -1.044 55.474 56.400 0.197 0.000 0.815 70 E CB 0.699 30.404 29.700 0.008 0.000 1.119 70 E HN 0.271 nan 8.360 nan 0.000 0.393 71 F N 2.560 122.659 119.950 0.249 0.000 2.496 71 F HA 0.305 4.832 4.527 0.000 0.000 0.274 71 F C -0.294 175.721 175.800 0.359 0.000 0.924 71 F CA -0.127 58.058 58.000 0.308 0.000 1.147 71 F CB 0.828 39.902 39.000 0.123 0.000 0.969 71 F HN 0.418 nan 8.300 nan 0.000 0.749 72 D N 1.100 121.491 120.400 -0.015 0.000 2.461 72 D HA 0.213 4.853 4.640 0.000 0.000 0.240 72 D C 0.488 176.720 176.300 -0.113 0.000 1.094 72 D CA -0.065 53.838 54.000 -0.162 0.000 0.868 72 D CB 1.390 42.164 40.800 -0.044 0.000 1.062 72 D HN 0.330 nan 8.370 nan 0.000 0.530 73 Q N 1.829 121.484 119.800 -0.242 0.000 2.368 73 Q HA -0.053 4.287 4.340 0.000 0.000 0.210 73 Q C 1.454 177.348 176.000 -0.176 0.000 0.982 73 Q CA 1.102 56.707 55.803 -0.330 0.000 0.884 73 Q CB 0.312 28.715 28.738 -0.558 0.000 0.933 73 Q HN 0.554 nan 8.270 nan 0.000 0.460 74 G N -0.093 108.640 108.800 -0.112 0.000 3.088 74 G HA2 0.012 3.972 3.960 0.000 0.000 0.217 74 G HA3 0.012 3.972 3.960 0.000 0.000 0.217 74 G C 0.245 175.128 174.900 -0.029 0.000 1.159 74 G CA -0.182 44.882 45.100 -0.061 0.000 0.760 74 G HN 0.158 nan 8.290 nan 0.000 0.550 75 S N -0.450 115.240 115.700 -0.018 0.000 2.584 75 S HA 0.439 4.909 4.470 0.000 0.000 0.273 75 S C 1.214 175.816 174.600 0.003 0.000 1.311 75 S CA 0.162 58.369 58.200 0.012 0.000 1.034 75 S CB 1.680 64.909 63.200 0.049 0.000 0.939 75 S HN 0.026 nan 8.310 nan 0.000 0.513 76 S N 1.586 117.292 115.700 0.009 0.000 2.506 76 S HA 0.082 4.552 4.470 0.000 0.000 0.219 76 S C 1.425 176.032 174.600 0.011 0.000 1.031 76 S CA 0.484 58.687 58.200 0.005 0.000 0.911 76 S CB -0.235 62.967 63.200 0.004 0.000 0.812 76 S HN 0.857 nan 8.310 nan 0.000 0.497 77 S N 0.771 116.482 115.700 0.019 0.000 2.671 77 S HA 0.279 4.749 4.470 0.000 0.000 0.220 77 S C 0.078 174.694 174.600 0.027 0.000 0.951 77 S CA -0.312 57.900 58.200 0.020 0.000 0.932 77 S CB -0.204 63.009 63.200 0.021 0.000 0.777 77 S HN 0.423 nan 8.310 nan 0.000 0.508 78 E N 2.172 122.391 120.200 0.032 0.000 2.194 78 E HA 0.157 4.507 4.350 0.000 0.000 0.284 78 E C -0.148 176.470 176.600 0.030 0.000 1.035 78 E CA -0.319 56.105 56.400 0.042 0.000 0.836 78 E CB 0.682 30.419 29.700 0.061 0.000 1.070 78 E HN 0.269 nan 8.360 nan 0.000 0.401 79 K N 6.337 126.755 120.400 0.030 0.000 2.715 79 K HA 0.082 4.402 4.320 0.000 0.000 0.248 79 K C 0.168 176.787 176.600 0.032 0.000 1.276 79 K CA -0.178 56.125 56.287 0.026 0.000 1.209 79 K CB -0.672 31.842 32.500 0.023 0.000 1.509 79 K HN 0.476 nan 8.250 nan 0.000 0.261 80 I N -1.741 118.846 120.570 0.029 0.000 3.211 80 I HA 0.143 4.313 4.170 0.000 0.000 0.297 80 I C -0.512 175.622 176.117 0.029 0.000 1.095 80 I CA -0.772 60.548 61.300 0.032 0.000 1.239 80 I CB 0.753 38.762 38.000 0.015 0.000 1.455 80 I HN 0.230 nan 8.210 nan 0.000 0.630 81 Q N 2.433 122.255 119.800 0.036 0.000 2.363 81 Q HA 0.376 4.716 4.340 0.000 0.000 0.265 81 Q C -1.335 174.679 176.000 0.025 0.000 1.032 81 Q CA -0.629 55.195 55.803 0.035 0.000 0.746 81 Q CB 1.944 30.714 28.738 0.054 0.000 1.237 81 Q HN 0.485 nan 8.270 nan 0.000 0.475 82 K N 3.544 123.952 120.400 0.013 0.000 2.273 82 K HA 0.306 4.626 4.320 0.000 0.000 0.287 82 K C -0.660 175.945 176.600 0.008 0.000 1.089 82 K CA -0.062 56.229 56.287 0.006 0.000 0.909 82 K CB 0.490 32.991 32.500 0.001 0.000 1.123 82 K HN 0.392 nan 8.250 nan 0.000 0.473 83 L N 3.952 125.182 121.223 0.011 0.000 2.295 83 L HA 0.337 4.677 4.340 0.000 0.000 0.285 83 L C 0.008 176.878 176.870 -0.000 0.000 1.035 83 L CA -0.852 53.991 54.840 0.006 0.000 0.806 83 L CB 1.178 43.244 42.059 0.013 0.000 1.214 83 L HN 0.340 nan 8.230 nan 0.000 0.426 84 K N 3.912 124.307 120.400 -0.009 0.000 2.249 84 K HA 0.445 4.765 4.320 0.000 0.000 0.280 84 K C -0.585 176.000 176.600 -0.026 0.000 1.033 84 K CA -0.275 56.005 56.287 -0.012 0.000 0.946 84 K CB 1.293 33.785 32.500 -0.014 0.000 1.005 84 K HN 0.440 nan 8.250 nan 0.000 0.469 85 I N 3.117 123.675 120.570 -0.019 0.000 2.337 85 I HA -0.001 4.169 4.170 0.000 0.000 0.291 85 I C 1.128 177.219 176.117 -0.043 0.000 1.046 85 I CA -0.014 61.268 61.300 -0.031 0.000 1.324 85 I CB 1.356 39.353 38.000 -0.005 0.000 1.409 85 I HN 0.844 nan 8.210 nan 0.000 0.494 86 A N 7.193 129.972 122.820 -0.068 0.000 1.843 86 A HA 0.127 4.447 4.320 0.000 0.000 0.213 86 A C 0.905 178.455 177.584 -0.058 0.000 1.202 86 A CA 1.045 53.047 52.037 -0.059 0.000 0.607 86 A CB 0.207 19.166 19.000 -0.068 0.000 0.847 86 A HN 0.644 nan 8.150 nan 0.000 0.445 87 K N -0.339 120.028 120.400 -0.055 0.000 2.468 87 K HA 0.540 4.860 4.320 0.000 0.000 0.252 87 K C -1.804 174.736 176.600 -0.099 0.000 0.932 87 K CA -0.581 55.630 56.287 -0.126 0.000 0.794 87 K CB 2.705 35.072 32.500 -0.222 0.000 1.241 87 K HN 0.044 nan 8.250 nan 0.000 0.428 88 V N 3.594 123.398 119.914 -0.183 0.000 2.383 88 V HA 0.341 4.461 4.120 0.000 0.000 0.275 88 V C -0.707 175.274 176.094 -0.188 0.000 1.036 88 V CA -0.467 61.797 62.300 -0.059 0.000 0.889 88 V CB 0.137 31.938 31.823 -0.036 0.000 0.985 88 V HN 0.541 nan 8.190 nan 0.000 0.459 89 F N 3.867 123.892 119.950 0.125 0.000 2.307 89 F HA 0.430 4.957 4.527 0.000 0.000 0.369 89 F C 0.508 176.365 175.800 0.094 0.000 1.076 89 F CA -0.616 57.467 58.000 0.138 0.000 1.149 89 F CB 1.078 40.215 39.000 0.229 0.000 1.410 89 F HN 0.345 nan 8.300 nan 0.000 0.481 90 K N 2.451 122.947 120.400 0.159 0.000 2.297 90 K HA 0.116 4.436 4.320 0.000 0.000 0.286 90 K C 0.254 176.943 176.600 0.147 0.000 1.053 90 K CA -0.518 55.834 56.287 0.108 0.000 0.940 90 K CB 0.394 32.937 32.500 0.072 0.000 1.019 90 K HN 0.423 nan 8.250 nan 0.000 0.475 91 N N 2.474 121.253 118.700 0.132 0.000 2.414 91 N HA -0.103 4.637 4.740 0.000 0.000 0.268 91 N C 0.690 176.303 175.510 0.171 0.000 1.286 91 N CA 0.526 53.660 53.050 0.141 0.000 0.896 91 N CB 0.788 39.347 38.487 0.119 0.000 1.093 91 N HN 0.621 nan 8.380 nan 0.000 0.480 92 S N 3.674 119.455 115.700 0.136 0.000 2.440 92 S HA -0.142 4.328 4.470 0.000 0.000 0.238 92 S C 1.307 175.972 174.600 0.108 0.000 1.010 92 S CA 0.762 59.032 58.200 0.118 0.000 0.972 92 S CB -0.129 63.123 63.200 0.087 0.000 0.774 92 S HN 0.543 nan 8.310 nan 0.000 0.501 93 K N 0.475 120.941 120.400 0.111 0.000 2.366 93 K HA 0.097 4.417 4.320 0.000 0.000 0.198 93 K C 0.311 176.975 176.600 0.106 0.000 1.044 93 K CA -0.057 56.281 56.287 0.085 0.000 0.973 93 K CB -0.682 31.863 32.500 0.074 0.000 0.767 93 K HN 0.608 nan 8.250 nan 0.000 0.475 94 Y N 3.328 123.652 120.300 0.041 0.000 2.865 94 Y HA -0.142 4.408 4.550 -0.000 0.000 0.338 94 Y C 0.105 176.027 175.900 0.036 0.000 1.269 94 Y CA -0.233 57.894 58.100 0.044 0.000 1.585 94 Y CB -0.126 38.369 38.460 0.058 0.000 1.224 94 Y HN -0.046 nan 8.280 nan 0.000 0.554 95 N N 4.265 122.595 118.700 -0.618 0.000 2.564 95 N HA 0.041 4.781 4.740 0.000 0.000 0.248 95 N C 0.567 175.590 175.510 -0.812 0.000 0.986 95 N CA 0.407 53.126 53.050 -0.552 0.000 0.921 95 N CB 1.364 39.712 38.487 -0.233 0.000 1.136 95 N HN 0.766 nan 8.380 nan 0.000 0.509 96 S N 3.451 118.628 115.700 -0.873 0.000 2.419 96 S HA -0.091 4.379 4.470 0.000 0.000 0.233 96 S C 1.503 175.989 174.600 -0.189 0.000 1.016 96 S CA 0.808 58.713 58.200 -0.492 0.000 0.974 96 S CB 0.050 63.132 63.200 -0.197 0.000 0.786 96 S HN 0.502 nan 8.310 nan 0.000 0.492 97 L N 1.576 122.695 121.223 -0.173 0.000 2.270 97 L HA 0.144 4.484 4.340 0.000 0.000 0.210 97 L C 2.714 179.535 176.870 -0.080 0.000 1.104 97 L CA 1.782 56.565 54.840 -0.094 0.000 0.804 97 L CB -0.764 41.249 42.059 -0.077 0.000 0.937 97 L HN 0.623 nan 8.230 nan 0.000 0.450 98 T N -4.771 109.721 114.554 -0.103 0.000 3.001 98 T HA 0.233 4.583 4.350 0.000 0.000 0.251 98 T C 1.059 175.734 174.700 -0.043 0.000 1.040 98 T CA 0.044 62.105 62.100 -0.065 0.000 0.985 98 T CB 0.038 68.872 68.868 -0.056 0.000 1.011 98 T HN 0.122 nan 8.240 nan 0.000 0.509 99 I N 1.012 121.552 120.570 -0.050 0.000 5.908 99 I HA -0.236 3.934 4.170 0.000 0.000 0.126 99 I C 0.182 176.369 176.117 0.117 0.000 1.818 99 I CA 0.146 61.493 61.300 0.079 0.000 2.044 99 I CB -2.417 35.593 38.000 0.016 0.000 3.408 99 I HN 0.499 nan 8.210 nan 0.000 0.171 100 N N 2.393 121.123 118.700 0.050 0.000 2.509 100 N HA 0.216 4.956 4.740 0.000 0.000 0.287 100 N C 0.359 175.967 175.510 0.163 0.000 1.121 100 N CA -0.274 52.821 53.050 0.075 0.000 0.977 100 N CB 0.537 39.036 38.487 0.021 0.000 1.167 100 N HN 0.302 nan 8.380 nan 0.000 0.476 101 N N 1.796 120.585 118.700 0.149 0.000 2.727 101 N HA -0.191 4.549 4.740 0.000 0.000 0.251 101 N C -1.326 174.339 175.510 0.259 0.000 1.040 101 N CA 0.568 53.720 53.050 0.169 0.000 0.712 101 N CB -1.033 37.546 38.487 0.154 0.000 0.912 101 N HN 0.659 nan 8.380 nan 0.000 0.545 102 D N 1.294 121.821 120.400 0.212 0.000 2.608 102 D HA 0.407 5.047 4.640 0.000 0.000 0.224 102 D C -0.002 176.315 176.300 0.028 0.000 1.123 102 D CA 0.085 54.171 54.000 0.143 0.000 1.030 102 D CB -0.195 40.724 40.800 0.199 0.000 1.093 102 D HN 0.501 nan 8.370 nan 0.000 0.497 103 I N 1.209 121.769 120.570 -0.017 0.000 2.692 103 I HA 0.419 4.589 4.170 0.000 0.000 0.293 103 I C -1.317 174.793 176.117 -0.011 0.000 1.200 103 I CA -0.349 60.947 61.300 -0.006 0.000 1.036 103 I CB 2.053 40.070 38.000 0.028 0.000 1.258 103 I HN 0.126 nan 8.210 nan 0.000 0.421 104 T N 5.044 119.609 114.554 0.018 0.000 2.933 104 T HA 0.592 4.942 4.350 0.000 0.000 0.305 104 T C -0.924 173.866 174.700 0.149 0.000 1.092 104 T CA -0.798 61.350 62.100 0.079 0.000 1.008 104 T CB 1.688 70.582 68.868 0.043 0.000 1.102 104 T HN 0.432 nan 8.240 nan 0.000 0.469 105 L N 2.238 123.622 121.223 0.267 0.000 2.322 105 L HA 0.636 4.976 4.340 0.000 0.000 0.279 105 L C -0.664 176.495 176.870 0.482 0.000 1.036 105 L CA -1.182 53.892 54.840 0.391 0.000 0.807 105 L CB 1.443 43.748 42.059 0.411 0.000 1.226 105 L HN 0.524 nan 8.230 nan 0.000 0.433 106 L N 3.197 124.649 121.223 0.382 0.000 2.343 106 L HA 0.416 4.756 4.340 0.000 0.000 0.278 106 L C -0.428 176.398 176.870 -0.074 0.000 0.996 106 L CA -0.766 54.190 54.840 0.192 0.000 0.831 106 L CB 1.635 43.756 42.059 0.104 0.000 1.232 106 L HN 0.376 nan 8.230 nan 0.000 0.413 107 K N 4.676 124.905 120.400 -0.284 0.000 2.284 107 K HA 0.442 4.762 4.320 0.000 0.000 0.287 107 K C -0.805 175.542 176.600 -0.422 0.000 1.081 107 K CA -0.055 55.697 56.287 -0.892 0.000 0.910 107 K CB 0.384 32.481 32.500 -0.671 0.000 1.088 107 K HN 0.497 nan 8.250 nan 0.000 0.478 108 L N 3.995 124.966 121.223 -0.420 0.000 2.380 108 L HA 0.117 4.457 4.340 0.000 0.000 0.273 108 L C 1.401 178.162 176.870 -0.181 0.000 1.138 108 L CA -0.179 54.533 54.840 -0.214 0.000 0.832 108 L CB 1.227 43.194 42.059 -0.154 0.000 1.124 108 L HN 0.948 nan 8.230 nan 0.000 0.454 109 S N 0.133 115.767 115.700 -0.109 0.000 2.395 109 S HA -0.082 4.388 4.470 0.000 0.000 0.225 109 S C 0.962 175.521 174.600 -0.069 0.000 1.027 109 S CA 0.452 58.604 58.200 -0.080 0.000 0.965 109 S CB -0.003 63.166 63.200 -0.052 0.000 0.812 109 S HN 0.692 nan 8.310 nan 0.000 0.482 110 T N 1.864 116.381 114.554 -0.062 0.000 2.788 110 T HA 0.674 5.024 4.350 0.000 0.000 0.296 110 T C -0.190 174.475 174.700 -0.059 0.000 1.009 110 T CA -0.518 61.553 62.100 -0.050 0.000 0.949 110 T CB 0.596 69.446 68.868 -0.030 0.000 0.946 110 T HN 0.516 nan 8.240 nan 0.000 0.453 111 A N 4.372 127.149 122.820 -0.072 0.000 2.511 111 A HA 0.629 4.949 4.320 0.000 0.000 0.242 111 A C 1.100 178.638 177.584 -0.077 0.000 1.069 111 A CA -0.037 51.945 52.037 -0.092 0.000 0.763 111 A CB -0.364 18.567 19.000 -0.114 0.000 1.001 111 A HN 1.316 nan 8.150 nan 0.000 0.498 112 A N 2.316 125.095 122.820 -0.068 0.000 2.475 112 A HA 0.448 4.768 4.320 0.000 0.000 0.239 112 A C 0.796 178.344 177.584 -0.060 0.000 1.087 112 A CA 0.589 52.626 52.037 0.000 0.000 0.779 112 A CB 0.064 19.151 19.000 0.143 0.000 1.036 112 A HN 1.252 nan 8.150 nan 0.000 0.506 113 S N 0.683 116.418 115.700 0.058 0.000 2.520 113 S HA 0.553 5.023 4.470 0.000 0.000 0.324 113 S C -0.683 174.062 174.600 0.243 0.000 1.069 113 S CA -0.573 57.664 58.200 0.061 0.000 1.121 113 S CB -0.503 62.729 63.200 0.053 0.000 0.971 113 S HN 0.378 nan 8.310 nan 0.000 0.463 114 F N 3.508 123.482 119.950 0.040 0.000 2.518 114 F HA 0.422 4.949 4.527 0.000 0.000 0.359 114 F C 1.404 177.224 175.800 0.033 0.000 1.118 114 F CA -0.549 57.478 58.000 0.046 0.000 1.287 114 F CB 0.666 39.698 39.000 0.054 0.000 1.132 114 F HN 0.682 nan 8.300 nan 0.000 0.587 115 S N 1.729 117.540 115.700 0.185 0.000 3.003 115 S HA 0.237 4.707 4.470 0.000 0.000 0.313 115 S C 0.402 175.017 174.600 0.025 0.000 1.230 115 S CA -0.683 57.571 58.200 0.091 0.000 0.977 115 S CB 1.455 64.700 63.200 0.075 0.000 1.340 115 S HN 0.388 nan 8.310 nan 0.000 0.608 116 Q N 0.757 120.558 119.800 0.002 0.000 2.369 116 Q HA 0.073 4.413 4.340 0.000 0.000 0.206 116 Q C 1.352 177.314 176.000 -0.064 0.000 0.963 116 Q CA 1.864 57.646 55.803 -0.035 0.000 0.894 116 Q CB -0.229 28.487 28.738 -0.037 0.000 0.965 116 Q HN 0.880 nan 8.270 nan 0.000 0.475 117 T N -4.252 110.276 114.554 -0.043 0.000 3.040 117 T HA 0.364 4.714 4.350 0.000 0.000 0.266 117 T C -0.167 174.508 174.700 -0.041 0.000 1.005 117 T CA -0.382 61.683 62.100 -0.057 0.000 0.906 117 T CB 0.736 69.586 68.868 -0.030 0.000 1.082 117 T HN -0.081 nan 8.240 nan 0.000 0.531 118 V N 2.526 122.422 119.914 -0.030 0.000 2.488 118 V HA 0.751 4.871 4.120 0.000 0.000 0.293 118 V C -0.561 175.378 176.094 -0.258 0.000 1.027 118 V CA -0.507 61.782 62.300 -0.019 0.000 0.862 118 V CB 1.346 33.256 31.823 0.145 0.000 1.008 118 V HN 0.681 nan 8.190 nan 0.000 0.428 119 S N 3.149 118.585 115.700 -0.440 0.000 2.672 119 S HA 0.942 5.412 4.470 0.000 0.000 0.271 119 S C -0.513 173.778 174.600 -0.514 0.000 1.171 119 S CA -0.380 57.247 58.200 -0.955 0.000 0.817 119 S CB 1.885 64.820 63.200 -0.441 0.000 1.150 119 S HN 1.352 nan 8.310 nan 0.000 0.478 120 A N 0.306 122.865 122.820 -0.435 0.000 2.304 120 A HA 0.793 5.113 4.320 0.000 0.000 0.301 120 A C -0.082 177.507 177.584 0.008 0.000 1.132 120 A CA -0.751 51.272 52.037 -0.023 0.000 0.819 120 A CB 0.937 19.997 19.000 0.101 0.000 1.094 120 A HN 1.299 nan 8.150 nan 0.000 0.492 121 V N 1.666 121.482 119.914 -0.164 0.000 2.743 121 V HA 0.379 4.499 4.120 0.000 0.000 0.301 121 V C 0.259 176.158 176.094 -0.324 0.000 1.057 121 V CA -0.615 61.304 62.300 -0.635 0.000 1.006 121 V CB 1.072 32.167 31.823 -1.214 0.000 1.024 121 V HN 1.047 nan 8.190 nan 0.000 0.473 122 C N 5.558 124.670 119.300 -0.312 0.000 2.520 122 C HA 0.507 4.967 4.460 0.000 0.000 0.376 122 C C 0.156 175.050 174.990 -0.160 0.000 1.268 122 C CA -0.724 58.195 59.018 -0.164 0.000 2.414 122 C CB -0.004 27.670 27.740 -0.110 0.000 2.521 122 C HN 0.731 nan 8.230 nan 0.000 0.618 123 L N 3.642 124.810 121.223 -0.092 0.000 2.334 123 L HA 0.506 4.846 4.340 0.000 0.000 0.276 123 L C -1.614 175.240 176.870 -0.026 0.000 1.014 123 L CA -1.125 53.672 54.840 -0.073 0.000 0.815 123 L CB 1.134 43.156 42.059 -0.062 0.000 1.268 123 L HN 0.590 nan 8.230 nan 0.000 0.428 124 P HA 0.278 nan 4.420 nan 0.000 0.279 124 P C -0.701 176.630 177.300 0.053 0.000 1.276 124 P CA -0.528 62.624 63.100 0.087 0.000 0.801 124 P CB 1.043 32.868 31.700 0.209 0.000 1.127 125 S N -0.591 115.142 115.700 0.055 0.000 2.601 125 S HA 0.317 4.787 4.470 0.000 0.000 0.271 125 S C 1.525 176.142 174.600 0.028 0.000 1.305 125 S CA -0.003 58.210 58.200 0.021 0.000 1.022 125 S CB 0.942 64.143 63.200 0.003 0.000 0.940 125 S HN 0.592 nan 8.310 nan 0.000 0.525 126 A N 2.035 124.862 122.820 0.012 0.000 2.024 126 A HA -0.099 4.221 4.320 0.000 0.000 0.220 126 A C 2.005 179.597 177.584 0.014 0.000 1.164 126 A CA 1.850 53.895 52.037 0.014 0.000 0.643 126 A CB -0.711 18.290 19.000 0.002 0.000 0.806 126 A HN 0.830 nan 8.150 nan 0.000 0.451 127 S N -0.543 115.157 115.700 -0.000 0.000 2.575 127 S HA 0.092 4.562 4.470 0.000 0.000 0.215 127 S C -0.040 174.534 174.600 -0.043 0.000 0.966 127 S CA -0.301 57.888 58.200 -0.018 0.000 0.911 127 S CB -0.236 62.949 63.200 -0.025 0.000 0.780 127 S HN 0.395 nan 8.310 nan 0.000 0.514 128 D N 2.796 123.177 120.400 -0.031 0.000 2.423 128 D HA 0.338 4.978 4.640 0.000 0.000 0.238 128 D C -0.581 175.579 176.300 -0.234 0.000 1.142 128 D CA 0.448 54.367 54.000 -0.135 0.000 0.884 128 D CB 0.749 41.539 40.800 -0.018 0.000 1.199 128 D HN 0.312 nan 8.370 nan 0.000 0.438 129 D N 0.307 120.408 120.400 -0.499 0.000 2.278 129 D HA 0.337 4.977 4.640 0.000 0.000 0.245 129 D C -1.372 174.434 176.300 -0.824 0.000 1.052 129 D CA -0.522 53.218 54.000 -0.433 0.000 0.834 129 D CB 0.445 41.090 40.800 -0.258 0.000 1.194 129 D HN 0.056 nan 8.370 nan 0.000 0.481 130 F N 2.543 122.487 119.950 -0.010 0.000 2.676 130 F HA 0.501 5.028 4.527 -0.000 0.000 0.371 130 F C 0.508 176.304 175.800 -0.006 0.000 1.141 130 F CA -1.005 56.990 58.000 -0.009 0.000 1.133 130 F CB 1.175 40.168 39.000 -0.012 0.000 1.376 130 F HN 0.388 nan 8.300 nan 0.000 0.491 131 A N 1.816 124.673 122.820 0.062 0.000 2.483 131 A HA 0.580 4.900 4.320 0.000 0.000 0.238 131 A C 0.568 178.191 177.584 0.065 0.000 1.070 131 A CA 0.027 52.090 52.037 0.044 0.000 0.770 131 A CB 0.039 19.045 19.000 0.011 0.000 1.008 131 A HN 0.851 nan 8.150 nan 0.000 0.497 132 A N 1.004 123.851 122.820 0.045 0.000 2.477 132 A HA 0.516 4.836 4.320 0.000 0.000 0.246 132 A C 1.556 179.160 177.584 0.033 0.000 1.078 132 A CA 0.772 52.832 52.037 0.039 0.000 0.770 132 A CB -0.430 18.586 19.000 0.026 0.000 1.011 132 A HN 2.721 nan 8.150 nan 0.000 0.494 133 G N 1.353 110.172 108.800 0.033 0.000 2.284 133 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 133 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 133 G C 0.468 175.390 174.900 0.036 0.000 1.009 133 G CA 0.193 45.310 45.100 0.028 0.000 0.625 133 G HN 1.221 nan 8.290 nan 0.000 0.501 134 T N 3.156 117.740 114.554 0.051 0.000 2.817 134 T HA 0.459 4.809 4.350 0.000 0.000 0.295 134 T C 0.512 175.242 174.700 0.050 0.000 0.958 134 T CA 0.916 63.055 62.100 0.065 0.000 1.157 134 T CB 1.124 70.059 68.868 0.112 0.000 0.898 134 T HN 0.291 nan 8.240 nan 0.000 0.536 135 T N 4.097 118.677 114.554 0.044 0.000 2.832 135 T HA 0.365 4.715 4.350 0.000 0.000 0.296 135 T C 0.331 175.051 174.700 0.034 0.000 0.968 135 T CA -0.509 61.611 62.100 0.033 0.000 1.107 135 T CB 0.044 68.932 68.868 0.033 0.000 0.916 135 T HN 0.703 nan 8.240 nan 0.000 0.517 136 C N 2.476 121.782 119.300 0.010 0.000 3.028 136 C HA 0.839 5.299 4.460 0.000 0.000 0.338 136 C C -0.221 174.753 174.990 -0.027 0.000 1.366 136 C CA -0.710 58.303 59.018 -0.009 0.000 1.610 136 C CB 1.769 29.479 27.740 -0.051 0.000 2.063 136 C HN 0.638 nan 8.230 nan 0.000 0.463 137 V N 0.646 120.522 119.914 -0.063 0.000 2.656 137 V HA 0.713 4.833 4.120 0.000 0.000 0.307 137 V C -0.176 175.777 176.094 -0.235 0.000 1.051 137 V CA -0.153 62.063 62.300 -0.139 0.000 0.893 137 V CB 1.763 33.493 31.823 -0.155 0.000 0.999 137 V HN 0.948 nan 8.190 nan 0.000 0.426 138 T N 2.740 117.144 114.554 -0.250 0.000 2.887 138 T HA 0.790 5.140 4.350 0.000 0.000 0.288 138 T C -0.288 174.202 174.700 -0.349 0.000 1.021 138 T CA -0.012 61.937 62.100 -0.252 0.000 1.000 138 T CB 1.578 70.356 68.868 -0.152 0.000 1.034 138 T HN 1.060 nan 8.240 nan 0.000 0.467 139 T N 0.425 114.756 114.554 -0.372 0.000 2.864 139 T HA 0.965 5.315 4.350 0.000 0.000 0.289 139 T C 0.148 174.651 174.700 -0.329 0.000 1.082 139 T CA -0.305 61.526 62.100 -0.448 0.000 1.009 139 T CB 1.567 69.997 68.868 -0.729 0.000 1.234 139 T HN 1.292 nan 8.240 nan 0.000 0.526 140 G N -1.081 107.458 108.800 -0.435 0.000 2.352 140 G HA2 0.281 4.241 3.960 0.000 0.000 0.302 140 G HA3 0.281 4.241 3.960 0.000 0.000 0.302 140 G C -1.313 173.324 174.900 -0.439 0.000 1.370 140 G CA -0.796 44.090 45.100 -0.357 0.000 0.918 140 G HN 0.703 nan 8.290 nan 0.000 0.610 141 W N 1.206 122.388 121.300 -0.196 0.000 3.067 141 W HA 0.408 5.068 4.660 0.000 0.000 0.417 141 W C 1.164 177.609 176.519 -0.124 0.000 1.029 141 W CA -0.127 57.050 57.345 -0.280 0.000 1.992 141 W CB 0.881 29.950 29.460 -0.652 0.000 1.122 141 W HN 0.864 nan 8.180 nan 0.000 0.681 142 G N 0.931 109.811 108.800 0.133 0.000 2.667 142 G HA2 0.275 4.235 3.960 0.000 0.000 0.250 142 G HA3 0.275 4.235 3.960 0.000 0.000 0.250 142 G C 0.039 174.997 174.900 0.098 0.000 1.212 142 G CA -0.639 44.540 45.100 0.133 0.000 0.874 142 G HN 0.005 nan 8.290 nan 0.000 0.561 143 L N 0.187 121.478 121.223 0.114 0.000 2.615 143 L HA 0.005 4.345 4.340 0.000 0.000 0.284 143 L C 1.998 178.916 176.870 0.079 0.000 1.237 143 L CA 0.477 55.384 54.840 0.111 0.000 0.905 143 L CB 0.399 42.551 42.059 0.156 0.000 1.149 143 L HN 0.790 nan 8.230 nan 0.000 0.499 144 T N -0.012 114.579 114.554 0.063 0.000 3.107 144 T HA 0.192 4.542 4.350 0.000 0.000 0.249 144 T C 0.671 175.403 174.700 0.053 0.000 1.096 144 T CA -0.110 62.015 62.100 0.041 0.000 1.012 144 T CB 0.158 69.040 68.868 0.024 0.000 0.977 144 T HN 0.568 nan 8.240 nan 0.000 0.527 145 R N -0.353 120.194 120.500 0.078 0.000 2.579 145 R HA 0.370 4.710 4.340 0.000 0.000 0.260 145 R C -2.136 174.243 176.300 0.131 0.000 1.103 145 R CA -0.689 55.462 56.100 0.085 0.000 0.942 145 R CB 1.727 32.054 30.300 0.045 0.000 1.251 145 R HN 0.255 nan 8.270 nan 0.000 0.450 146 Y N 0.000 120.317 120.300 0.028 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 146 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758