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 2gmt_1_B 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 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 5.811 125.727 119.914 0.003 0.000 2.481 17 V HA 0.460 4.580 4.120 0.000 0.000 0.286 17 V C 0.561 176.656 176.094 0.001 0.000 1.042 17 V CA -0.278 62.030 62.300 0.013 0.000 0.928 17 V CB 1.367 33.208 31.823 0.030 0.000 0.986 17 V HN 0.961 nan 8.190 nan 0.000 0.462 18 N N 1.999 120.701 118.700 0.003 0.000 2.829 18 N HA -0.134 4.606 4.740 0.000 0.000 0.250 18 N C 0.407 175.913 175.510 -0.007 0.000 1.090 18 N CA 1.157 54.208 53.050 0.000 0.000 0.781 18 N CB -1.083 37.405 38.487 0.003 0.000 1.124 18 N HN 0.962 nan 8.380 nan 0.000 0.559 19 G N -0.082 108.710 108.800 -0.014 0.000 2.509 19 G HA2 0.532 4.492 3.960 0.000 0.000 0.269 19 G HA3 0.532 4.492 3.960 0.000 0.000 0.269 19 G C -0.052 174.841 174.900 -0.011 0.000 1.416 19 G CA 0.268 45.354 45.100 -0.023 0.000 1.052 19 G HN 0.328 nan 8.290 nan 0.000 0.542 20 E N -1.074 119.121 120.200 -0.009 0.000 2.445 20 E HA 0.243 4.593 4.350 0.000 0.000 0.279 20 E C -1.336 175.273 176.600 0.016 0.000 1.018 20 E CA -0.664 55.741 56.400 0.009 0.000 0.816 20 E CB 1.345 31.058 29.700 0.022 0.000 1.356 20 E HN 0.379 nan 8.360 nan 0.000 0.462 21 E N 0.483 120.707 120.200 0.040 0.000 2.344 21 E HA 0.373 4.723 4.350 0.000 0.000 0.270 21 E C -0.512 176.164 176.600 0.126 0.000 1.021 21 E CA -0.049 56.401 56.400 0.083 0.000 0.887 21 E CB 1.025 30.794 29.700 0.115 0.000 0.997 21 E HN 0.500 nan 8.360 nan 0.000 0.429 22 A N 3.247 126.180 122.820 0.189 0.000 2.271 22 A HA 0.307 4.627 4.320 0.000 0.000 0.288 22 A C -0.182 177.478 177.584 0.126 0.000 1.094 22 A CA -0.652 51.501 52.037 0.194 0.000 0.828 22 A CB 0.792 19.964 19.000 0.286 0.000 1.091 22 A HN 0.469 nan 8.150 nan 0.000 0.493 23 V N 2.344 122.221 119.914 -0.060 0.000 2.637 23 V HA 0.190 4.310 4.120 0.000 0.000 0.296 23 V C -2.044 173.879 176.094 -0.286 0.000 1.046 23 V CA -0.814 61.363 62.300 -0.205 0.000 1.066 23 V CB 0.696 32.383 31.823 -0.226 0.000 0.968 23 V HN 0.750 nan 8.190 nan 0.000 0.483 24 P HA 0.266 nan 4.420 nan 0.000 0.271 24 P C 0.738 177.865 177.300 -0.288 0.000 1.220 24 P CA 0.859 63.594 63.100 -0.608 0.000 0.768 24 P CB 0.708 31.780 31.700 -1.046 0.000 0.848 25 G N 2.701 111.424 108.800 -0.128 0.000 2.147 25 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 25 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 25 G C 0.894 175.640 174.900 -0.257 0.000 1.005 25 G CA 0.520 45.542 45.100 -0.129 0.000 0.713 25 G HN 0.614 nan 8.290 nan 0.000 0.515 26 S N -1.861 113.613 115.700 -0.377 0.000 2.528 26 S HA 0.231 4.701 4.470 0.000 0.000 0.219 26 S C 0.598 174.599 174.600 -0.998 0.000 0.985 26 S CA 0.278 58.072 58.200 -0.678 0.000 0.914 26 S CB -0.112 62.605 63.200 -0.805 0.000 0.776 26 S HN 0.615 nan 8.310 nan 0.000 0.526 27 W N 2.519 123.527 121.300 -0.486 0.000 2.317 27 W HA 0.437 5.097 4.660 -0.000 0.000 0.290 27 W C -2.155 173.798 176.519 -0.945 0.000 0.937 27 W CA -2.302 54.472 57.345 -0.951 0.000 1.790 27 W CB 1.260 30.287 29.460 -0.723 0.000 1.847 27 W HN 0.081 nan 8.180 nan 0.000 0.411 28 P HA -0.197 nan 4.420 nan 0.000 0.222 28 P C 0.868 178.082 177.300 -0.144 0.000 1.147 28 P CA 1.605 64.514 63.100 -0.319 0.000 0.790 28 P CB 0.024 31.600 31.700 -0.206 0.000 0.780 29 W N -0.293 121.023 121.300 0.026 0.000 3.139 29 W HA 0.333 4.993 4.660 -0.000 0.000 0.260 29 W C 0.730 177.287 176.519 0.064 0.000 1.312 29 W CA -0.569 56.780 57.345 0.007 0.000 1.606 29 W CB -1.462 28.008 29.460 0.016 0.000 1.118 29 W HN -0.110 nan 8.180 nan 0.000 0.675 30 Q N 2.927 122.729 119.800 0.003 0.000 2.286 30 Q HA 0.283 4.623 4.340 0.000 0.000 0.267 30 Q C -0.179 175.955 176.000 0.224 0.000 1.028 30 Q CA -0.147 55.722 55.803 0.110 0.000 0.901 30 Q CB 0.839 29.557 28.738 -0.033 0.000 1.183 30 Q HN 0.234 nan 8.270 nan 0.000 0.392 31 V N 0.926 120.991 119.914 0.252 0.000 2.919 31 V HA 0.802 4.922 4.120 0.000 0.000 0.316 31 V C -0.549 175.686 176.094 0.235 0.000 1.077 31 V CA -0.902 61.528 62.300 0.216 0.000 0.977 31 V CB 2.001 33.911 31.823 0.144 0.000 1.039 31 V HN 0.675 nan 8.190 nan 0.000 0.441 32 S N 2.480 118.229 115.700 0.083 0.000 2.449 32 S HA 0.694 5.164 4.470 0.000 0.000 0.310 32 S C -0.767 173.765 174.600 -0.115 0.000 1.096 32 S CA -0.645 57.551 58.200 -0.007 0.000 1.095 32 S CB 0.571 63.602 63.200 -0.281 0.000 1.007 32 S HN 0.765 nan 8.310 nan 0.000 0.474 33 L N 4.860 125.910 121.223 -0.288 0.000 2.264 33 L HA 0.492 4.832 4.340 0.000 0.000 0.289 33 L C 0.011 176.558 176.870 -0.538 0.000 1.044 33 L CA -0.276 54.298 54.840 -0.442 0.000 0.807 33 L CB 1.338 42.968 42.059 -0.715 0.000 1.192 33 L HN 0.685 nan 8.230 nan 0.000 0.425 34 Q N 1.777 121.493 119.800 -0.141 0.000 2.394 34 Q HA 0.279 4.619 4.340 0.000 0.000 0.273 34 Q C -1.037 175.165 176.000 0.336 0.000 1.089 34 Q CA -0.991 54.865 55.803 0.088 0.000 0.812 34 Q CB 2.749 31.503 28.738 0.028 0.000 1.353 34 Q HN 0.601 nan 8.270 nan 0.000 0.438 35 D N 0.467 121.139 120.400 0.453 0.000 2.433 35 D HA -0.004 4.636 4.640 0.000 0.000 0.255 35 D C 0.517 176.908 176.300 0.152 0.000 1.226 35 D CA -0.361 53.805 54.000 0.276 0.000 1.015 35 D CB 0.753 41.633 40.800 0.133 0.000 1.091 35 D HN 0.576 nan 8.370 nan 0.000 0.527 36 K N -1.422 119.025 120.400 0.079 0.000 2.362 36 K HA -0.077 4.243 4.320 0.000 0.000 0.200 36 K C 1.527 178.158 176.600 0.052 0.000 1.046 36 K CA 0.945 57.263 56.287 0.052 0.000 0.952 36 K CB -0.478 32.036 32.500 0.024 0.000 0.753 36 K HN 0.279 nan 8.250 nan 0.000 0.466 37 T N 0.170 114.763 114.554 0.065 0.000 3.085 37 T HA 0.067 4.417 4.350 0.000 0.000 0.263 37 T C 1.209 175.971 174.700 0.102 0.000 1.127 37 T CA 0.978 63.118 62.100 0.067 0.000 1.103 37 T CB -0.225 68.674 68.868 0.051 0.000 0.921 37 T HN 0.703 nan 8.240 nan 0.000 0.510 38 G N 1.100 109.974 108.800 0.122 0.000 2.176 38 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 38 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 38 G C 0.068 175.053 174.900 0.142 0.000 0.979 38 G CA -0.084 45.077 45.100 0.102 0.000 0.641 38 G HN 0.566 nan 8.290 nan 0.000 0.530 39 F N 2.866 122.851 119.950 0.059 0.000 2.471 39 F HA 0.590 5.117 4.527 0.000 0.000 0.365 39 F C 0.914 176.808 175.800 0.156 0.000 1.095 39 F CA -0.997 57.056 58.000 0.090 0.000 1.174 39 F CB 0.280 39.330 39.000 0.084 0.000 1.105 39 F HN 0.330 nan 8.300 nan 0.000 0.535 40 H N 7.056 125.859 119.070 -0.446 0.000 3.046 40 H HA 0.102 4.658 4.556 0.000 0.000 0.303 40 H C 0.092 175.199 175.328 -0.367 0.000 1.002 40 H CA 0.633 56.437 56.048 -0.407 0.000 1.460 40 H CB 0.247 29.730 29.762 -0.465 0.000 1.493 40 H HN 0.627 nan 8.280 nan 0.000 0.559 41 F N 1.229 120.843 119.950 -0.559 0.000 2.784 41 F HA 0.427 4.954 4.527 0.000 0.000 0.323 41 F C -0.391 175.166 175.800 -0.404 0.000 1.085 41 F CA -0.810 57.021 58.000 -0.281 0.000 1.196 41 F CB -0.060 39.009 39.000 0.116 0.000 1.053 41 F HN 0.452 nan 8.300 nan 0.000 0.578 42 c N 0.668 118.530 118.600 -1.230 0.000 3.284 42 c HA 0.746 5.316 4.570 0.000 0.000 0.338 42 c C 0.504 174.304 174.090 -0.485 0.000 1.237 42 c CA -0.610 55.306 56.329 -0.688 0.000 1.276 42 c CB 1.146 43.321 42.510 -0.559 0.000 1.601 42 c HN 0.711 nan 8.230 nan 0.000 0.494 43 G N 0.390 109.121 108.800 -0.115 0.000 2.521 43 G HA2 0.809 4.769 3.960 0.000 0.000 0.323 43 G HA3 0.809 4.769 3.960 0.000 0.000 0.323 43 G C -0.288 174.619 174.900 0.013 0.000 1.211 43 G CA 0.213 45.358 45.100 0.075 0.000 0.979 43 G HN 1.359 nan 8.290 nan 0.000 0.490 44 G N -1.619 107.229 108.800 0.081 0.000 2.649 44 G HA2 0.544 4.504 3.960 0.000 0.000 0.290 44 G HA3 0.544 4.504 3.960 0.000 0.000 0.290 44 G C -1.387 173.600 174.900 0.145 0.000 1.426 44 G CA -0.330 44.817 45.100 0.077 0.000 0.794 44 G HN 0.819 nan 8.290 nan 0.000 0.483 45 S N -0.385 115.405 115.700 0.150 0.000 2.614 45 S HA 0.489 4.959 4.470 0.000 0.000 0.288 45 S C -0.298 174.420 174.600 0.197 0.000 1.137 45 S CA -0.473 57.858 58.200 0.219 0.000 0.992 45 S CB 1.339 64.626 63.200 0.145 0.000 1.026 45 S HN 0.547 nan 8.310 nan 0.000 0.486 46 L N 4.011 125.386 121.223 0.253 0.000 2.410 46 L HA 0.336 4.676 4.340 0.000 0.000 0.273 46 L C 1.352 178.347 176.870 0.210 0.000 1.152 46 L CA 0.070 55.061 54.840 0.251 0.000 0.855 46 L CB 0.304 42.530 42.059 0.279 0.000 1.129 46 L HN 0.771 nan 8.230 nan 0.000 0.463 47 I N -0.260 120.439 120.570 0.215 0.000 4.139 47 I HA 0.291 4.461 4.170 0.000 0.000 0.335 47 I C 0.220 176.466 176.117 0.216 0.000 1.327 47 I CA -0.191 61.191 61.300 0.136 0.000 1.112 47 I CB -0.006 38.031 38.000 0.061 0.000 1.058 47 I HN 0.793 nan 8.210 nan 0.000 0.396 48 N N 0.736 119.649 118.700 0.356 0.000 3.356 48 N HA 0.088 4.828 4.740 0.000 0.000 0.246 48 N C -0.767 174.980 175.510 0.395 0.000 1.480 48 N CA -0.507 52.772 53.050 0.382 0.000 0.877 48 N CB 0.975 39.597 38.487 0.225 0.000 1.431 48 N HN -0.137 nan 8.380 nan 0.000 0.500 49 E N -0.284 119.888 120.200 -0.048 0.000 2.478 49 E HA 0.120 4.470 4.350 0.000 0.000 0.198 49 E C 0.390 176.967 176.600 -0.039 0.000 1.046 49 E CA 0.693 56.904 56.400 -0.314 0.000 0.870 49 E CB -0.090 29.221 29.700 -0.648 0.000 0.818 49 E HN 0.389 nan 8.360 nan 0.000 0.527 50 N N -1.154 117.586 118.700 0.067 0.000 2.181 50 N HA 0.070 4.810 4.740 0.000 0.000 0.207 50 N C -0.694 174.726 175.510 -0.150 0.000 1.182 50 N CA 0.163 53.181 53.050 -0.052 0.000 0.893 50 N CB 0.663 39.079 38.487 -0.118 0.000 1.032 50 N HN 0.063 nan 8.380 nan 0.000 0.513 51 W N 0.597 121.943 121.300 0.076 0.000 3.032 51 W HA 0.552 5.212 4.660 -0.000 0.000 0.335 51 W C -0.684 175.894 176.519 0.098 0.000 1.154 51 W CA -0.573 56.818 57.345 0.076 0.000 1.204 51 W CB 1.331 30.818 29.460 0.044 0.000 1.416 51 W HN -0.441 nan 8.180 nan 0.000 0.521 52 V N 3.381 123.504 119.914 0.349 0.000 2.604 52 V HA 0.576 4.696 4.120 0.000 0.000 0.305 52 V C -0.355 175.861 176.094 0.203 0.000 1.043 52 V CA -1.156 61.284 62.300 0.234 0.000 0.888 52 V CB 1.642 33.564 31.823 0.165 0.000 0.995 52 V HN 0.368 nan 8.190 nan 0.000 0.429 53 V N 1.795 121.791 119.914 0.137 0.000 2.472 53 V HA 0.933 5.053 4.120 0.000 0.000 0.290 53 V C -0.191 175.939 176.094 0.061 0.000 1.037 53 V CA -0.047 62.306 62.300 0.089 0.000 0.908 53 V CB 1.350 33.198 31.823 0.041 0.000 0.985 53 V HN 0.919 nan 8.190 nan 0.000 0.454 54 T N 2.307 116.883 114.554 0.036 0.000 2.754 54 T HA 0.742 5.092 4.350 0.000 0.000 0.296 54 T C -0.445 174.233 174.700 -0.038 0.000 1.205 54 T CA 0.029 62.126 62.100 -0.004 0.000 1.009 54 T CB 1.751 70.607 68.868 -0.020 0.000 1.368 54 T HN 1.561 nan 8.240 nan 0.000 0.509 55 A N 1.098 123.868 122.820 -0.083 0.000 2.409 55 A HA 0.646 4.966 4.320 0.000 0.000 0.267 55 A C 1.601 179.057 177.584 -0.213 0.000 1.127 55 A CA 0.347 52.307 52.037 -0.127 0.000 0.795 55 A CB -0.116 18.801 19.000 -0.138 0.000 1.061 55 A HN 1.221 nan 8.150 nan 0.000 0.502 56 A N 2.014 124.672 122.820 -0.270 0.000 1.917 56 A HA -0.233 4.087 4.320 0.000 0.000 0.219 56 A C 1.870 179.191 177.584 -0.438 0.000 1.182 56 A CA 1.996 53.751 52.037 -0.470 0.000 0.633 56 A CB -1.044 17.364 19.000 -0.988 0.000 0.819 56 A HN 1.158 nan 8.150 nan 0.000 0.448 57 H N -1.530 117.354 119.070 -0.310 0.000 2.545 57 H HA -0.071 4.485 4.556 -0.000 0.000 0.282 57 H C 1.785 177.132 175.328 0.031 0.000 1.020 57 H CA 1.330 57.355 56.048 -0.039 0.000 1.243 57 H CB -0.944 28.890 29.762 0.120 0.000 1.377 57 H HN 0.418 nan 8.280 nan 0.000 0.581 58 c N 1.152 119.512 118.600 -0.401 0.000 2.419 58 c HA 0.085 4.655 4.570 0.000 0.000 0.283 58 c C 1.891 176.023 174.090 0.071 0.000 1.373 58 c CA 1.067 57.322 56.329 -0.124 0.000 1.781 58 c CB -1.381 41.086 42.510 -0.072 0.000 1.886 58 c HN 0.927 nan 8.230 nan 0.000 0.520 59 G N 1.063 109.869 108.800 0.010 0.000 2.350 59 G HA2 -0.195 3.765 3.960 0.000 0.000 0.298 59 G HA3 -0.195 3.765 3.960 0.000 0.000 0.298 59 G C -0.031 174.888 174.900 0.032 0.000 1.037 59 G CA 0.294 45.403 45.100 0.016 0.000 1.074 59 G HN 0.415 nan 8.290 nan 0.000 0.511 60 V N 0.606 120.573 119.914 0.087 0.000 2.924 60 V HA 0.688 4.808 4.120 0.000 0.000 0.305 60 V C 1.191 177.318 176.094 0.056 0.000 1.073 60 V CA 0.669 63.054 62.300 0.141 0.000 1.098 60 V CB 1.375 33.291 31.823 0.154 0.000 1.000 60 V HN 0.995 nan 8.190 nan 0.000 0.484 61 T N -0.580 114.005 114.554 0.052 0.000 2.831 61 T HA 0.252 4.602 4.350 0.000 0.000 0.287 61 T C 0.791 175.503 174.700 0.020 0.000 1.070 61 T CA -0.143 61.964 62.100 0.013 0.000 1.010 61 T CB 1.426 70.287 68.868 -0.012 0.000 1.264 61 T HN 0.439 nan 8.240 nan 0.000 0.532 62 T N 1.075 115.628 114.554 -0.003 0.000 3.007 62 T HA -0.010 4.340 4.350 0.000 0.000 0.270 62 T C 1.803 176.505 174.700 0.003 0.000 1.107 62 T CA 1.413 63.508 62.100 -0.007 0.000 1.118 62 T CB -0.504 68.350 68.868 -0.023 0.000 0.889 62 T HN 0.636 nan 8.240 nan 0.000 0.506 63 S N 0.780 116.484 115.700 0.007 0.000 2.501 63 S HA 0.060 4.530 4.470 0.000 0.000 0.220 63 S C 0.688 175.310 174.600 0.037 0.000 0.997 63 S CA 0.054 58.261 58.200 0.011 0.000 0.919 63 S CB 0.096 63.294 63.200 -0.003 0.000 0.778 63 S HN 0.523 nan 8.310 nan 0.000 0.523 64 D N 1.334 121.774 120.400 0.068 0.000 2.398 64 D HA 0.338 4.978 4.640 0.000 0.000 0.247 64 D C -0.167 176.186 176.300 0.088 0.000 1.227 64 D CA -0.010 54.068 54.000 0.130 0.000 0.980 64 D CB 1.240 42.201 40.800 0.268 0.000 1.106 64 D HN 0.104 nan 8.370 nan 0.000 0.493 65 V N -0.552 119.415 119.914 0.089 0.000 2.760 65 V HA 0.330 4.450 4.120 0.000 0.000 0.309 65 V C -0.971 175.131 176.094 0.013 0.000 1.077 65 V CA -0.681 61.644 62.300 0.041 0.000 0.910 65 V CB 1.987 33.827 31.823 0.029 0.000 1.008 65 V HN 0.228 nan 8.190 nan 0.000 0.424 66 V N 7.005 126.926 119.914 0.012 0.000 2.408 66 V HA 0.412 4.532 4.120 0.000 0.000 0.267 66 V C -0.007 176.094 176.094 0.011 0.000 1.047 66 V CA -0.085 62.221 62.300 0.010 0.000 0.937 66 V CB 1.352 33.194 31.823 0.031 0.000 0.999 66 V HN 0.734 nan 8.190 nan 0.000 0.472 67 V N 5.118 125.028 119.914 -0.007 0.000 2.448 67 V HA 0.830 4.950 4.120 0.000 0.000 0.295 67 V C 0.317 176.424 176.094 0.022 0.000 1.025 67 V CA -0.413 61.878 62.300 -0.014 0.000 0.859 67 V CB 1.562 33.340 31.823 -0.075 0.000 0.988 67 V HN 0.937 nan 8.190 nan 0.000 0.431 68 A N 3.067 125.918 122.820 0.051 0.000 2.354 68 A HA 0.826 5.146 4.320 0.000 0.000 0.321 68 A C 0.977 178.612 177.584 0.084 0.000 1.125 68 A CA -0.061 52.031 52.037 0.090 0.000 0.799 68 A CB 1.383 20.452 19.000 0.115 0.000 1.293 68 A HN 2.054 nan 8.150 nan 0.000 0.452 69 G N -0.128 108.733 108.800 0.102 0.000 2.153 69 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 69 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 69 G C 0.120 175.095 174.900 0.124 0.000 0.994 69 G CA 0.799 45.954 45.100 0.093 0.000 0.698 69 G HN 1.090 nan 8.290 nan 0.000 0.521 70 E N -1.072 119.227 120.200 0.165 0.000 2.266 70 E HA 0.660 5.010 4.350 0.000 0.000 0.277 70 E C 0.694 177.544 176.600 0.416 0.000 1.018 70 E CA -0.917 55.590 56.400 0.178 0.000 0.840 70 E CB 0.529 30.206 29.700 -0.039 0.000 1.082 70 E HN 0.217 nan 8.360 nan 0.000 0.395 71 F N 3.103 123.194 119.950 0.236 0.000 2.539 71 F HA 0.254 4.781 4.527 0.000 0.000 0.277 71 F C 0.137 176.147 175.800 0.350 0.000 0.925 71 F CA -0.001 58.164 58.000 0.276 0.000 1.193 71 F CB 0.628 39.691 39.000 0.105 0.000 1.128 71 F HN 0.411 nan 8.300 nan 0.000 0.740 72 D N 0.960 121.380 120.400 0.035 0.000 2.414 72 D HA 0.176 4.816 4.640 0.000 0.000 0.232 72 D C 0.292 176.552 176.300 -0.067 0.000 1.070 72 D CA -0.059 53.889 54.000 -0.087 0.000 0.839 72 D CB 1.733 42.582 40.800 0.082 0.000 1.079 72 D HN 0.406 nan 8.370 nan 0.000 0.521 73 Q N 1.842 121.532 119.800 -0.183 0.000 2.437 73 Q HA 0.002 4.342 4.340 0.000 0.000 0.210 73 Q C 1.638 177.552 176.000 -0.143 0.000 0.972 73 Q CA 0.862 56.511 55.803 -0.257 0.000 0.903 73 Q CB 0.377 28.833 28.738 -0.470 0.000 0.967 73 Q HN 0.614 nan 8.270 nan 0.000 0.486 74 G N 0.098 108.845 108.800 -0.088 0.000 2.603 74 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 74 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 74 G C 0.602 175.490 174.900 -0.020 0.000 1.140 74 G CA -0.093 44.979 45.100 -0.047 0.000 0.800 74 G HN 0.204 nan 8.290 nan 0.000 0.533 75 S N -0.015 115.683 115.700 -0.004 0.000 2.579 75 S HA 0.324 4.794 4.470 0.000 0.000 0.275 75 S C 1.442 176.045 174.600 0.006 0.000 1.345 75 S CA 0.492 58.704 58.200 0.020 0.000 1.031 75 S CB 1.143 64.379 63.200 0.060 0.000 0.892 75 S HN 0.440 nan 8.310 nan 0.000 0.529 76 S N 1.024 116.731 115.700 0.011 0.000 2.733 76 S HA 0.121 4.591 4.470 0.000 0.000 0.247 76 S C 1.053 175.660 174.600 0.011 0.000 1.043 76 S CA 0.365 58.568 58.200 0.006 0.000 1.066 76 S CB -0.072 63.129 63.200 0.003 0.000 1.045 76 S HN 0.769 nan 8.310 nan 0.000 0.586 77 S N 0.318 116.030 115.700 0.019 0.000 2.540 77 S HA 0.311 4.781 4.470 0.000 0.000 0.218 77 S C 0.132 174.748 174.600 0.025 0.000 0.977 77 S CA -0.427 57.785 58.200 0.020 0.000 0.918 77 S CB -0.268 62.943 63.200 0.019 0.000 0.806 77 S HN 0.539 nan 8.310 nan 0.000 0.496 78 E N 1.878 122.098 120.200 0.033 0.000 2.316 78 E HA 0.168 4.518 4.350 0.000 0.000 0.275 78 E C -0.164 176.454 176.600 0.029 0.000 1.029 78 E CA -0.276 56.148 56.400 0.040 0.000 0.871 78 E CB 0.662 30.399 29.700 0.062 0.000 1.022 78 E HN 0.211 nan 8.360 nan 0.000 0.418 79 K N 4.852 125.269 120.400 0.028 0.000 3.358 79 K HA 0.029 4.349 4.320 0.000 0.000 0.297 79 K C 0.213 176.831 176.600 0.030 0.000 1.064 79 K CA -0.191 56.111 56.287 0.025 0.000 1.144 79 K CB -0.941 31.573 32.500 0.024 0.000 1.289 79 K HN 0.457 nan 8.250 nan 0.000 0.372 80 I N -1.911 118.675 120.570 0.027 0.000 3.205 80 I HA -0.094 4.076 4.170 0.000 0.000 0.287 80 I C -0.177 175.956 176.117 0.027 0.000 1.266 80 I CA 0.169 61.485 61.300 0.026 0.000 1.378 80 I CB 0.345 38.349 38.000 0.007 0.000 1.347 80 I HN 0.111 nan 8.210 nan 0.000 0.603 81 Q N 3.205 123.024 119.800 0.032 0.000 2.347 81 Q HA 0.390 4.730 4.340 0.000 0.000 0.265 81 Q C -1.308 174.709 176.000 0.028 0.000 1.024 81 Q CA -0.683 55.143 55.803 0.038 0.000 0.731 81 Q CB 1.838 30.614 28.738 0.063 0.000 1.245 81 Q HN 0.549 nan 8.270 nan 0.000 0.472 82 K N 3.487 123.897 120.400 0.018 0.000 2.268 82 K HA 0.424 4.744 4.320 0.000 0.000 0.276 82 K C -0.752 175.856 176.600 0.015 0.000 1.080 82 K CA -0.095 56.198 56.287 0.010 0.000 0.910 82 K CB 0.809 33.311 32.500 0.004 0.000 1.163 82 K HN 0.362 nan 8.250 nan 0.000 0.465 83 L N 3.197 124.431 121.223 0.018 0.000 2.317 83 L HA 0.427 4.767 4.340 0.000 0.000 0.281 83 L C 0.014 176.889 176.870 0.008 0.000 1.024 83 L CA -1.003 53.847 54.840 0.016 0.000 0.810 83 L CB 1.579 43.654 42.059 0.028 0.000 1.240 83 L HN 0.386 nan 8.230 nan 0.000 0.427 84 K N 2.436 122.835 120.400 -0.001 0.000 2.154 84 K HA 0.493 4.813 4.320 0.000 0.000 0.264 84 K C -0.724 175.866 176.600 -0.016 0.000 1.008 84 K CA -0.327 55.957 56.287 -0.006 0.000 0.937 84 K CB 1.317 33.811 32.500 -0.010 0.000 1.002 84 K HN 0.395 nan 8.250 nan 0.000 0.469 85 I N 2.565 123.128 120.570 -0.013 0.000 2.312 85 I HA 0.090 4.260 4.170 0.000 0.000 0.290 85 I C 0.830 176.923 176.117 -0.040 0.000 1.008 85 I CA -0.018 61.269 61.300 -0.022 0.000 1.226 85 I CB 1.676 39.677 38.000 0.001 0.000 1.371 85 I HN 0.801 nan 8.210 nan 0.000 0.468 86 A N 6.519 129.298 122.820 -0.068 0.000 1.874 86 A HA 0.076 4.396 4.320 0.000 0.000 0.214 86 A C 1.006 178.546 177.584 -0.074 0.000 1.189 86 A CA 1.126 53.120 52.037 -0.072 0.000 0.615 86 A CB 0.210 19.152 19.000 -0.096 0.000 0.830 86 A HN 0.643 nan 8.150 nan 0.000 0.443 87 K N -0.769 119.580 120.400 -0.085 0.000 2.527 87 K HA 0.529 4.849 4.320 0.000 0.000 0.260 87 K C -2.148 174.388 176.600 -0.106 0.000 0.937 87 K CA -0.517 55.689 56.287 -0.136 0.000 0.826 87 K CB 2.291 34.661 32.500 -0.217 0.000 1.359 87 K HN -0.018 nan 8.250 nan 0.000 0.434 88 V N 4.256 124.064 119.914 -0.177 0.000 2.328 88 V HA 0.410 4.530 4.120 0.000 0.000 0.278 88 V C -0.901 175.099 176.094 -0.157 0.000 1.021 88 V CA -0.591 61.667 62.300 -0.070 0.000 0.838 88 V CB 0.551 32.347 31.823 -0.045 0.000 0.999 88 V HN 0.558 nan 8.190 nan 0.000 0.447 89 F N 3.947 123.967 119.950 0.118 0.000 2.291 89 F HA 0.412 4.939 4.527 0.000 0.000 0.368 89 F C 0.643 176.488 175.800 0.074 0.000 1.085 89 F CA -0.504 57.566 58.000 0.117 0.000 1.165 89 F CB 1.023 40.129 39.000 0.176 0.000 1.429 89 F HN 0.341 nan 8.300 nan 0.000 0.503 90 K N 2.954 123.447 120.400 0.154 0.000 2.349 90 K HA 0.073 4.393 4.320 0.000 0.000 0.288 90 K C 0.366 177.052 176.600 0.142 0.000 1.058 90 K CA -0.509 55.838 56.287 0.100 0.000 0.953 90 K CB 0.327 32.867 32.500 0.067 0.000 0.997 90 K HN 0.390 nan 8.250 nan 0.000 0.477 91 N N 2.475 121.249 118.700 0.124 0.000 2.365 91 N HA -0.112 4.628 4.740 0.000 0.000 0.265 91 N C 0.631 176.243 175.510 0.170 0.000 1.288 91 N CA 0.518 53.651 53.050 0.137 0.000 0.869 91 N CB 0.793 39.348 38.487 0.114 0.000 1.071 91 N HN 0.676 nan 8.380 nan 0.000 0.480 92 S N 3.533 119.315 115.700 0.137 0.000 2.507 92 S HA -0.038 4.432 4.470 0.000 0.000 0.235 92 S C 1.099 175.766 174.600 0.113 0.000 0.988 92 S CA 0.623 58.898 58.200 0.124 0.000 0.944 92 S CB -0.006 63.251 63.200 0.096 0.000 0.762 92 S HN 0.573 nan 8.310 nan 0.000 0.526 93 K N 0.532 120.999 120.400 0.112 0.000 2.459 93 K HA 0.089 4.409 4.320 0.000 0.000 0.193 93 K C 0.176 176.845 176.600 0.116 0.000 1.030 93 K CA -0.176 56.164 56.287 0.087 0.000 1.026 93 K CB -0.353 32.188 32.500 0.069 0.000 0.809 93 K HN 0.623 nan 8.250 nan 0.000 0.504 94 Y N 2.965 123.291 120.300 0.042 0.000 2.717 94 Y HA -0.059 4.491 4.550 -0.000 0.000 0.330 94 Y C 0.074 175.997 175.900 0.039 0.000 1.217 94 Y CA -0.348 57.780 58.100 0.046 0.000 1.506 94 Y CB 0.225 38.721 38.460 0.060 0.000 1.268 94 Y HN -0.084 nan 8.280 nan 0.000 0.561 95 N N 3.952 122.302 118.700 -0.583 0.000 2.621 95 N HA 0.049 4.789 4.740 0.000 0.000 0.237 95 N C 0.507 175.534 175.510 -0.806 0.000 0.997 95 N CA 0.391 53.115 53.050 -0.544 0.000 0.918 95 N CB 0.959 39.308 38.487 -0.230 0.000 1.122 95 N HN 0.813 nan 8.380 nan 0.000 0.510 96 S N 3.258 118.426 115.700 -0.885 0.000 2.399 96 S HA -0.141 4.329 4.470 0.000 0.000 0.231 96 S C 1.732 176.207 174.600 -0.209 0.000 1.022 96 S CA 0.685 58.579 58.200 -0.511 0.000 0.983 96 S CB -0.115 62.985 63.200 -0.167 0.000 0.803 96 S HN 0.419 nan 8.310 nan 0.000 0.480 97 L N 2.144 123.257 121.223 -0.182 0.000 2.046 97 L HA -0.006 4.334 4.340 0.000 0.000 0.208 97 L C 2.915 179.732 176.870 -0.088 0.000 1.077 97 L CA 2.103 56.882 54.840 -0.102 0.000 0.747 97 L CB -1.102 40.912 42.059 -0.076 0.000 0.896 97 L HN 0.720 nan 8.230 nan 0.000 0.432 98 T N -4.338 110.152 114.554 -0.107 0.000 3.054 98 T HA 0.271 4.621 4.350 0.000 0.000 0.255 98 T C 0.981 175.655 174.700 -0.045 0.000 1.035 98 T CA 0.133 62.193 62.100 -0.066 0.000 0.941 98 T CB -0.203 68.630 68.868 -0.058 0.000 1.026 98 T HN 0.210 nan 8.240 nan 0.000 0.533 99 I N 0.075 120.612 120.570 -0.054 0.000 5.830 99 I HA -0.256 3.914 4.170 0.000 0.000 0.126 99 I C 0.216 176.403 176.117 0.117 0.000 1.817 99 I CA 0.298 61.642 61.300 0.074 0.000 2.044 99 I CB -2.711 35.314 38.000 0.041 0.000 3.396 99 I HN 0.490 nan 8.210 nan 0.000 0.171 100 N N 2.532 121.261 118.700 0.049 0.000 2.515 100 N HA 0.173 4.913 4.740 0.000 0.000 0.279 100 N C 0.431 176.031 175.510 0.150 0.000 1.164 100 N CA -0.075 53.018 53.050 0.070 0.000 0.982 100 N CB 0.458 38.957 38.487 0.021 0.000 1.170 100 N HN 0.346 nan 8.380 nan 0.000 0.474 101 N N 1.586 120.370 118.700 0.139 0.000 2.725 101 N HA -0.205 4.535 4.740 0.000 0.000 0.251 101 N C -1.206 174.464 175.510 0.266 0.000 1.031 101 N CA 0.562 53.714 53.050 0.169 0.000 0.720 101 N CB -1.034 37.543 38.487 0.150 0.000 0.930 101 N HN 0.641 nan 8.380 nan 0.000 0.543 102 D N 1.237 121.777 120.400 0.234 0.000 2.600 102 D HA 0.359 4.999 4.640 0.000 0.000 0.226 102 D C -0.023 176.292 176.300 0.025 0.000 1.119 102 D CA 0.165 54.268 54.000 0.171 0.000 1.051 102 D CB -0.229 40.705 40.800 0.224 0.000 1.106 102 D HN 0.472 nan 8.370 nan 0.000 0.491 103 I N 1.061 121.617 120.570 -0.023 0.000 2.607 103 I HA 0.308 4.478 4.170 0.000 0.000 0.290 103 I C -1.178 174.918 176.117 -0.035 0.000 1.129 103 I CA -0.318 60.968 61.300 -0.024 0.000 1.042 103 I CB 2.084 40.093 38.000 0.014 0.000 1.242 103 I HN -0.082 nan 8.210 nan 0.000 0.421 104 T N 7.266 121.808 114.554 -0.021 0.000 2.893 104 T HA 0.521 4.871 4.350 0.000 0.000 0.293 104 T C -1.090 173.674 174.700 0.108 0.000 1.027 104 T CA -0.466 61.654 62.100 0.034 0.000 0.988 104 T CB 1.677 70.538 68.868 -0.012 0.000 1.043 104 T HN 0.206 nan 8.240 nan 0.000 0.461 105 L N 3.369 124.720 121.223 0.213 0.000 2.309 105 L HA 0.609 4.949 4.340 0.000 0.000 0.282 105 L C -0.583 176.553 176.870 0.443 0.000 1.036 105 L CA -0.560 54.469 54.840 0.315 0.000 0.806 105 L CB 1.173 43.430 42.059 0.330 0.000 1.220 105 L HN 0.565 nan 8.230 nan 0.000 0.429 106 L N 3.408 124.868 121.223 0.395 0.000 2.319 106 L HA 0.462 4.802 4.340 0.000 0.000 0.281 106 L C -0.142 176.819 176.870 0.152 0.000 1.005 106 L CA -0.784 54.206 54.840 0.251 0.000 0.828 106 L CB 1.683 43.820 42.059 0.130 0.000 1.227 106 L HN 0.491 nan 8.230 nan 0.000 0.415 107 K N 4.191 124.530 120.400 -0.101 0.000 2.227 107 K HA 0.572 4.892 4.320 0.000 0.000 0.280 107 K C -0.805 175.575 176.600 -0.367 0.000 1.041 107 K CA -0.324 55.535 56.287 -0.714 0.000 0.905 107 K CB 0.854 32.688 32.500 -1.112 0.000 1.068 107 K HN 0.492 nan 8.250 nan 0.000 0.470 108 L N 3.589 124.607 121.223 -0.341 0.000 2.397 108 L HA 0.155 4.495 4.340 0.000 0.000 0.271 108 L C 1.445 178.218 176.870 -0.162 0.000 1.148 108 L CA -0.297 54.442 54.840 -0.169 0.000 0.825 108 L CB 1.382 43.386 42.059 -0.091 0.000 1.117 108 L HN 0.962 nan 8.230 nan 0.000 0.456 109 S N -0.244 115.397 115.700 -0.098 0.000 2.470 109 S HA 0.021 4.491 4.470 0.000 0.000 0.225 109 S C 0.704 175.265 174.600 -0.064 0.000 1.006 109 S CA 0.131 58.283 58.200 -0.080 0.000 0.934 109 S CB 0.010 63.176 63.200 -0.057 0.000 0.778 109 S HN 0.713 nan 8.310 nan 0.000 0.517 110 T N 2.284 116.806 114.554 -0.054 0.000 2.824 110 T HA 0.755 5.105 4.350 0.000 0.000 0.282 110 T C -0.323 174.352 174.700 -0.042 0.000 0.993 110 T CA -0.395 61.681 62.100 -0.041 0.000 0.967 110 T CB 1.601 70.457 68.868 -0.021 0.000 0.960 110 T HN 0.458 nan 8.240 nan 0.000 0.441 111 A N 2.490 125.280 122.820 -0.050 0.000 2.520 111 A HA 0.614 4.934 4.320 0.000 0.000 0.245 111 A C 0.855 178.423 177.584 -0.026 0.000 1.072 111 A CA -0.480 51.523 52.037 -0.058 0.000 0.761 111 A CB -0.301 18.651 19.000 -0.080 0.000 1.004 111 A HN 1.142 nan 8.150 nan 0.000 0.499 112 A N 2.735 125.560 122.820 0.009 0.000 2.445 112 A HA 0.479 4.799 4.320 0.000 0.000 0.242 112 A C 0.730 178.348 177.584 0.056 0.000 1.075 112 A CA 0.028 52.124 52.037 0.099 0.000 0.777 112 A CB 0.041 19.206 19.000 0.275 0.000 1.013 112 A HN 0.889 nan 8.150 nan 0.000 0.493 113 S N 1.935 117.710 115.700 0.124 0.000 2.411 113 S HA 0.474 4.944 4.470 0.000 0.000 0.294 113 S C -0.311 174.465 174.600 0.293 0.000 1.115 113 S CA -0.290 57.977 58.200 0.111 0.000 1.071 113 S CB -0.434 62.819 63.200 0.088 0.000 0.967 113 S HN 0.399 nan 8.310 nan 0.000 0.488 114 F N 2.797 122.775 119.950 0.048 0.000 2.444 114 F HA 0.468 4.995 4.527 0.000 0.000 0.331 114 F C 1.387 177.213 175.800 0.043 0.000 1.167 114 F CA -0.882 57.151 58.000 0.055 0.000 1.262 114 F CB 0.550 39.590 39.000 0.066 0.000 1.196 114 F HN 0.621 nan 8.300 nan 0.000 0.583 115 S N 0.365 116.190 115.700 0.209 0.000 2.755 115 S HA 0.223 4.693 4.470 0.000 0.000 0.286 115 S C 0.341 174.968 174.600 0.044 0.000 1.207 115 S CA -0.838 57.426 58.200 0.106 0.000 0.892 115 S CB 1.615 64.863 63.200 0.079 0.000 1.240 115 S HN 0.506 nan 8.310 nan 0.000 0.525 116 Q N 0.536 120.347 119.800 0.018 0.000 2.181 116 Q HA -0.087 4.253 4.340 0.000 0.000 0.205 116 Q C 1.535 177.508 176.000 -0.046 0.000 0.980 116 Q CA 1.992 57.786 55.803 -0.016 0.000 0.862 116 Q CB -0.342 28.381 28.738 -0.026 0.000 0.905 116 Q HN 0.900 nan 8.270 nan 0.000 0.429 117 T N -3.855 110.679 114.554 -0.033 0.000 3.134 117 T HA 0.321 4.671 4.350 0.000 0.000 0.260 117 T C -0.078 174.591 174.700 -0.051 0.000 1.027 117 T CA -0.332 61.736 62.100 -0.052 0.000 0.913 117 T CB 0.592 69.442 68.868 -0.030 0.000 1.046 117 T HN -0.112 nan 8.240 nan 0.000 0.553 118 V N 2.249 122.125 119.914 -0.064 0.000 2.610 118 V HA 0.657 4.777 4.120 0.000 0.000 0.288 118 V C -0.679 175.190 176.094 -0.374 0.000 1.055 118 V CA -0.468 61.769 62.300 -0.105 0.000 0.902 118 V CB 1.421 33.271 31.823 0.045 0.000 1.030 118 V HN 0.711 nan 8.190 nan 0.000 0.448 119 S N 3.127 118.488 115.700 -0.565 0.000 2.643 119 S HA 0.955 5.425 4.470 0.000 0.000 0.270 119 S C -0.549 173.767 174.600 -0.474 0.000 1.166 119 S CA -0.348 57.316 58.200 -0.894 0.000 0.815 119 S CB 2.035 65.045 63.200 -0.316 0.000 1.139 119 S HN 1.404 nan 8.310 nan 0.000 0.472 120 A N 0.414 123.062 122.820 -0.286 0.000 2.303 120 A HA 0.796 5.116 4.320 0.000 0.000 0.317 120 A C -0.057 177.527 177.584 -0.002 0.000 1.149 120 A CA -0.788 51.258 52.037 0.015 0.000 0.822 120 A CB 1.028 20.129 19.000 0.168 0.000 1.131 120 A HN 1.269 nan 8.150 nan 0.000 0.493 121 V N 1.618 121.409 119.914 -0.205 0.000 2.834 121 V HA 0.286 4.406 4.120 0.000 0.000 0.301 121 V C 0.279 176.161 176.094 -0.354 0.000 1.066 121 V CA -0.516 61.351 62.300 -0.721 0.000 1.052 121 V CB 0.866 31.913 31.823 -1.294 0.000 1.021 121 V HN 1.012 nan 8.190 nan 0.000 0.480 122 C N 6.141 125.232 119.300 -0.348 0.000 2.539 122 C HA 0.461 4.921 4.460 0.000 0.000 0.392 122 C C 0.231 175.128 174.990 -0.155 0.000 1.269 122 C CA -0.705 58.209 59.018 -0.173 0.000 2.250 122 C CB -0.163 27.514 27.740 -0.104 0.000 2.584 122 C HN 0.731 nan 8.230 nan 0.000 0.589 123 L N 4.470 125.640 121.223 -0.088 0.000 2.325 123 L HA 0.505 4.845 4.340 0.000 0.000 0.278 123 L C -1.691 175.174 176.870 -0.009 0.000 1.023 123 L CA -1.107 53.695 54.840 -0.063 0.000 0.811 123 L CB 1.336 43.359 42.059 -0.060 0.000 1.249 123 L HN 0.575 nan 8.230 nan 0.000 0.431 124 P HA 0.352 nan 4.420 nan 0.000 0.281 124 P C -1.020 176.311 177.300 0.051 0.000 1.264 124 P CA -0.600 62.562 63.100 0.104 0.000 0.824 124 P CB 1.222 33.083 31.700 0.268 0.000 1.092 125 S N -0.028 115.691 115.700 0.031 0.000 2.603 125 S HA 0.319 4.789 4.470 0.000 0.000 0.268 125 S C 1.542 176.149 174.600 0.011 0.000 1.317 125 S CA -0.109 58.092 58.200 0.002 0.000 1.012 125 S CB 0.774 63.962 63.200 -0.020 0.000 0.926 125 S HN 0.626 nan 8.310 nan 0.000 0.539 126 A N 1.605 124.425 122.820 0.000 0.000 2.032 126 A HA -0.105 4.215 4.320 0.000 0.000 0.221 126 A C 1.965 179.553 177.584 0.006 0.000 1.165 126 A CA 1.747 53.788 52.037 0.006 0.000 0.645 126 A CB -0.800 18.198 19.000 -0.003 0.000 0.807 126 A HN 0.919 nan 8.150 nan 0.000 0.453 127 S N -0.644 115.049 115.700 -0.012 0.000 2.572 127 S HA 0.172 4.642 4.470 0.000 0.000 0.228 127 S C -0.432 174.130 174.600 -0.063 0.000 0.963 127 S CA -0.525 57.659 58.200 -0.027 0.000 0.939 127 S CB -0.175 63.008 63.200 -0.029 0.000 0.804 127 S HN 0.331 nan 8.310 nan 0.000 0.480 128 D N 3.266 123.621 120.400 -0.075 0.000 2.414 128 D HA 0.270 4.910 4.640 0.000 0.000 0.242 128 D C -0.423 175.717 176.300 -0.267 0.000 1.129 128 D CA 0.352 54.217 54.000 -0.226 0.000 0.885 128 D CB 0.824 41.440 40.800 -0.308 0.000 1.198 128 D HN 0.400 nan 8.370 nan 0.000 0.437 129 D N 0.909 121.088 120.400 -0.367 0.000 2.232 129 D HA 0.213 4.853 4.640 0.000 0.000 0.242 129 D C -1.390 174.681 176.300 -0.381 0.000 1.093 129 D CA -0.444 53.411 54.000 -0.243 0.000 0.845 129 D CB 0.198 40.918 40.800 -0.133 0.000 1.124 129 D HN 0.035 nan 8.370 nan 0.000 0.467 130 F N 2.740 122.684 119.950 -0.011 0.000 2.434 130 F HA 0.497 5.024 4.527 -0.000 0.000 0.367 130 F C 0.591 176.387 175.800 -0.008 0.000 1.093 130 F CA -1.020 56.974 58.000 -0.010 0.000 1.085 130 F CB 1.267 40.259 39.000 -0.014 0.000 1.322 130 F HN 0.464 nan 8.300 nan 0.000 0.452 131 A N 2.414 125.316 122.820 0.136 0.000 2.540 131 A HA 0.521 4.841 4.320 0.000 0.000 0.239 131 A C 0.556 178.184 177.584 0.073 0.000 1.061 131 A CA -0.020 52.064 52.037 0.078 0.000 0.758 131 A CB -0.112 18.914 19.000 0.044 0.000 0.991 131 A HN 0.890 nan 8.150 nan 0.000 0.502 132 A N 1.829 124.679 122.820 0.049 0.000 2.546 132 A HA 0.488 4.808 4.320 0.000 0.000 0.243 132 A C 1.634 179.236 177.584 0.030 0.000 1.063 132 A CA 0.876 52.934 52.037 0.035 0.000 0.757 132 A CB -0.630 18.385 19.000 0.025 0.000 0.991 132 A HN 2.738 nan 8.150 nan 0.000 0.503 133 G N 1.910 110.726 108.800 0.025 0.000 2.284 133 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 133 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 133 G C 0.533 175.450 174.900 0.028 0.000 1.009 133 G CA 0.218 45.331 45.100 0.022 0.000 0.625 133 G HN 1.245 nan 8.290 nan 0.000 0.501 134 T N 2.595 117.174 114.554 0.041 0.000 2.940 134 T HA 0.444 4.794 4.350 0.000 0.000 0.309 134 T C 0.411 175.130 174.700 0.031 0.000 1.056 134 T CA 1.047 63.177 62.100 0.050 0.000 1.137 134 T CB 1.201 70.122 68.868 0.089 0.000 0.976 134 T HN 0.272 nan 8.240 nan 0.000 0.547 135 T N 3.625 118.197 114.554 0.030 0.000 2.728 135 T HA 0.408 4.758 4.350 0.000 0.000 0.296 135 T C 0.328 175.037 174.700 0.015 0.000 0.940 135 T CA -0.636 61.475 62.100 0.018 0.000 1.013 135 T CB -0.168 68.714 68.868 0.024 0.000 0.912 135 T HN 0.724 nan 8.240 nan 0.000 0.484 136 C N 2.729 122.022 119.300 -0.012 0.000 2.924 136 C HA 0.889 5.349 4.460 0.000 0.000 0.399 136 C C -0.026 174.930 174.990 -0.055 0.000 1.795 136 C CA -0.712 58.284 59.018 -0.036 0.000 1.685 136 C CB 1.177 28.868 27.740 -0.082 0.000 2.218 136 C HN 0.579 nan 8.230 nan 0.000 0.474 137 V N 0.324 120.173 119.914 -0.109 0.000 2.760 137 V HA 0.698 4.818 4.120 0.000 0.000 0.309 137 V C -0.365 175.569 176.094 -0.268 0.000 1.077 137 V CA -0.064 62.122 62.300 -0.190 0.000 0.910 137 V CB 1.765 33.442 31.823 -0.244 0.000 1.008 137 V HN 0.989 nan 8.190 nan 0.000 0.424 138 T N 2.649 117.043 114.554 -0.267 0.000 2.900 138 T HA 0.840 5.190 4.350 0.000 0.000 0.295 138 T C -0.472 174.032 174.700 -0.327 0.000 1.044 138 T CA 0.109 62.054 62.100 -0.258 0.000 0.995 138 T CB 1.760 70.535 68.868 -0.155 0.000 1.072 138 T HN 1.080 nan 8.240 nan 0.000 0.473 139 T N 0.333 114.678 114.554 -0.347 0.000 2.865 139 T HA 0.948 5.298 4.350 0.000 0.000 0.294 139 T C 0.052 174.564 174.700 -0.313 0.000 1.119 139 T CA -0.282 61.580 62.100 -0.397 0.000 1.007 139 T CB 1.567 70.065 68.868 -0.617 0.000 1.225 139 T HN 1.326 nan 8.240 nan 0.000 0.515 140 G N -0.897 107.658 108.800 -0.408 0.000 2.320 140 G HA2 0.342 4.302 3.960 0.000 0.000 0.297 140 G HA3 0.342 4.302 3.960 0.000 0.000 0.297 140 G C -1.359 173.269 174.900 -0.453 0.000 1.344 140 G CA -0.782 44.108 45.100 -0.349 0.000 0.851 140 G HN 0.689 nan 8.290 nan 0.000 0.567 141 W N 1.166 122.350 121.300 -0.194 0.000 3.102 141 W HA 0.397 5.057 4.660 0.000 0.000 0.401 141 W C 1.137 177.535 176.519 -0.202 0.000 1.070 141 W CA -0.097 57.053 57.345 -0.326 0.000 1.921 141 W CB 0.814 29.843 29.460 -0.718 0.000 1.118 141 W HN 0.830 nan 8.180 nan 0.000 0.647 142 G N 0.906 109.769 108.800 0.105 0.000 2.684 142 G HA2 0.296 4.256 3.960 0.000 0.000 0.255 142 G HA3 0.296 4.256 3.960 0.000 0.000 0.255 142 G C 0.032 174.978 174.900 0.077 0.000 1.219 142 G CA -0.659 44.519 45.100 0.130 0.000 0.901 142 G HN -0.035 nan 8.290 nan 0.000 0.548 143 L N -0.443 120.839 121.223 0.099 0.000 2.573 143 L HA 0.018 4.358 4.340 0.000 0.000 0.290 143 L C 1.851 178.758 176.870 0.062 0.000 1.247 143 L CA 0.783 55.675 54.840 0.087 0.000 0.876 143 L CB 0.505 42.642 42.059 0.130 0.000 1.123 143 L HN 0.771 nan 8.230 nan 0.000 0.505 144 T N -1.390 113.191 114.554 0.044 0.000 3.044 144 T HA 0.326 4.676 4.350 0.000 0.000 0.260 144 T C 0.367 175.093 174.700 0.043 0.000 1.019 144 T CA -0.450 61.667 62.100 0.029 0.000 0.921 144 T CB 0.240 69.113 68.868 0.009 0.000 1.053 144 T HN 0.430 nan 8.240 nan 0.000 0.533 145 R N 0.309 120.847 120.500 0.063 0.000 2.515 145 R HA 0.593 4.933 4.340 0.000 0.000 0.278 145 R C -1.929 174.440 176.300 0.115 0.000 1.107 145 R CA -0.746 55.397 56.100 0.073 0.000 0.945 145 R CB 1.359 31.680 30.300 0.034 0.000 1.219 145 R HN 0.309 nan 8.270 nan 0.000 0.434 146 Y N 0.000 120.313 120.300 0.021 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 146 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758