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 7gch_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 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 6.439 126.345 119.914 -0.013 0.000 2.455 17 V HA 0.293 4.413 4.120 -0.000 0.000 0.273 17 V C 0.480 176.570 176.094 -0.006 0.000 1.045 17 V CA -0.020 62.281 62.300 0.001 0.000 0.976 17 V CB 0.772 32.600 31.823 0.010 0.000 0.993 17 V HN 0.947 nan 8.190 nan 0.000 0.475 18 N N 3.140 121.839 118.700 -0.002 0.000 2.783 18 N HA -0.134 4.606 4.740 -0.000 0.000 0.247 18 N C 0.402 175.906 175.510 -0.010 0.000 1.089 18 N CA 1.074 54.122 53.050 -0.002 0.000 0.690 18 N CB -1.007 37.480 38.487 -0.001 0.000 0.991 18 N HN 0.901 nan 8.380 nan 0.000 0.552 19 G N -0.446 108.344 108.800 -0.017 0.000 2.509 19 G HA2 0.589 4.549 3.960 -0.000 0.000 0.269 19 G HA3 0.589 4.549 3.960 -0.000 0.000 0.269 19 G C -0.264 174.632 174.900 -0.006 0.000 1.416 19 G CA -0.325 44.760 45.100 -0.025 0.000 1.052 19 G HN 0.268 nan 8.290 nan 0.000 0.542 20 E N -1.010 119.190 120.200 0.001 0.000 2.356 20 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 20 E C -1.181 175.441 176.600 0.036 0.000 0.904 20 E CA -0.674 55.739 56.400 0.023 0.000 0.757 20 E CB 2.591 32.313 29.700 0.037 0.000 1.232 20 E HN 0.468 nan 8.360 nan 0.000 0.442 21 E N 1.219 121.452 120.200 0.056 0.000 2.376 21 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 21 E C -0.617 176.069 176.600 0.143 0.000 1.009 21 E CA -0.193 56.273 56.400 0.111 0.000 0.902 21 E CB 0.687 30.479 29.700 0.153 0.000 0.972 21 E HN 0.520 nan 8.360 nan 0.000 0.439 22 A N 3.303 126.249 122.820 0.210 0.000 2.313 22 A HA 0.235 4.555 4.320 -0.000 0.000 0.261 22 A C -0.275 177.340 177.584 0.053 0.000 1.090 22 A CA -0.601 51.552 52.037 0.193 0.000 0.807 22 A CB 0.814 20.000 19.000 0.310 0.000 1.055 22 A HN 0.472 nan 8.150 nan 0.000 0.492 23 V N 3.148 122.993 119.914 -0.116 0.000 2.470 23 V HA 0.181 4.301 4.120 -0.000 0.000 0.276 23 V C -2.012 173.840 176.094 -0.404 0.000 1.040 23 V CA -1.002 61.135 62.300 -0.272 0.000 1.008 23 V CB 0.600 32.265 31.823 -0.264 0.000 0.990 23 V HN 0.737 nan 8.190 nan 0.000 0.477 24 P HA 0.110 nan 4.420 nan 0.000 0.261 24 P C 0.991 178.074 177.300 -0.362 0.000 1.173 24 P CA 1.382 64.043 63.100 -0.731 0.000 0.760 24 P CB 0.370 31.518 31.700 -0.920 0.000 0.783 25 G N 2.599 111.268 108.800 -0.220 0.000 2.184 25 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 25 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 25 G C 1.025 175.752 174.900 -0.289 0.000 0.975 25 G CA 0.563 45.546 45.100 -0.196 0.000 0.642 25 G HN 0.652 nan 8.290 nan 0.000 0.536 26 S N -1.750 113.709 115.700 -0.401 0.000 2.558 26 S HA 0.259 4.729 4.470 -0.000 0.000 0.217 26 S C 0.608 174.630 174.600 -0.963 0.000 0.975 26 S CA 0.488 58.294 58.200 -0.657 0.000 0.912 26 S CB -0.225 62.536 63.200 -0.731 0.000 0.776 26 S HN 0.678 nan 8.310 nan 0.000 0.526 27 W N 1.977 122.960 121.300 -0.528 0.000 1.809 27 W HA 0.406 5.066 4.660 -0.000 0.000 0.298 27 W C -2.203 173.746 176.519 -0.949 0.000 0.905 27 W CA -1.919 54.865 57.345 -0.935 0.000 1.872 27 W CB 1.266 30.357 29.460 -0.616 0.000 2.092 27 W HN 0.077 nan 8.180 nan 0.000 0.403 28 P HA -0.183 nan 4.420 nan 0.000 0.225 28 P C 0.810 177.996 177.300 -0.190 0.000 1.148 28 P CA 1.556 64.440 63.100 -0.360 0.000 0.779 28 P CB 0.061 31.609 31.700 -0.254 0.000 0.780 29 W N -0.182 121.135 121.300 0.027 0.000 3.211 29 W HA 0.367 5.027 4.660 -0.000 0.000 0.292 29 W C 0.654 177.211 176.519 0.064 0.000 1.268 29 W CA -0.477 56.883 57.345 0.026 0.000 1.702 29 W CB -1.348 28.145 29.460 0.055 0.000 1.092 29 W HN -0.161 nan 8.180 nan 0.000 0.643 30 Q N 3.220 122.996 119.800 -0.041 0.000 2.324 30 Q HA 0.301 4.641 4.340 -0.000 0.000 0.257 30 Q C -0.143 175.963 176.000 0.177 0.000 1.080 30 Q CA -0.271 55.569 55.803 0.062 0.000 0.907 30 Q CB 0.682 29.364 28.738 -0.094 0.000 1.274 30 Q HN 0.259 nan 8.270 nan 0.000 0.434 31 V N 1.216 121.257 119.914 0.213 0.000 2.966 31 V HA 0.801 4.921 4.120 -0.000 0.000 0.317 31 V C -0.314 175.948 176.094 0.281 0.000 1.070 31 V CA -0.765 61.663 62.300 0.213 0.000 1.008 31 V CB 1.857 33.761 31.823 0.134 0.000 1.070 31 V HN 0.679 nan 8.190 nan 0.000 0.457 32 S N 2.144 117.951 115.700 0.179 0.000 2.478 32 S HA 0.639 5.109 4.470 -0.000 0.000 0.312 32 S C -0.614 173.904 174.600 -0.137 0.000 1.094 32 S CA -0.775 57.466 58.200 0.068 0.000 1.081 32 S CB 0.523 63.652 63.200 -0.118 0.000 1.007 32 S HN 0.764 nan 8.310 nan 0.000 0.475 33 L N 5.023 126.031 121.223 -0.358 0.000 2.361 33 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 33 L C 0.370 176.957 176.870 -0.472 0.000 1.113 33 L CA -0.132 54.373 54.840 -0.558 0.000 0.849 33 L CB 0.479 41.784 42.059 -1.256 0.000 1.155 33 L HN 0.668 nan 8.230 nan 0.000 0.452 34 Q N 1.919 121.708 119.800 -0.018 0.000 2.451 34 Q HA 0.416 4.756 4.340 -0.000 0.000 0.281 34 Q C -1.371 174.848 176.000 0.364 0.000 1.099 34 Q CA -1.076 54.861 55.803 0.224 0.000 0.806 34 Q CB 2.751 31.526 28.738 0.061 0.000 1.419 34 Q HN 0.617 nan 8.270 nan 0.000 0.427 35 D N -0.726 119.845 120.400 0.285 0.000 2.384 35 D HA 0.148 4.788 4.640 -0.000 0.000 0.250 35 D C 0.380 176.723 176.300 0.071 0.000 1.029 35 D CA -0.767 53.297 54.000 0.108 0.000 0.990 35 D CB 0.855 41.630 40.800 -0.042 0.000 1.175 35 D HN 0.515 nan 8.370 nan 0.000 0.532 36 K N -0.604 119.808 120.400 0.020 0.000 2.173 36 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 36 K C 1.549 178.162 176.600 0.021 0.000 1.046 36 K CA 1.435 57.730 56.287 0.014 0.000 0.929 36 K CB -0.728 31.768 32.500 -0.007 0.000 0.720 36 K HN 0.352 nan 8.250 nan 0.000 0.453 37 T N -0.171 114.398 114.554 0.025 0.000 2.915 37 T HA 0.002 4.352 4.350 -0.000 0.000 0.269 37 T C 1.255 175.998 174.700 0.071 0.000 1.071 37 T CA 1.376 63.496 62.100 0.034 0.000 1.132 37 T CB -0.270 68.606 68.868 0.012 0.000 0.878 37 T HN 0.698 nan 8.240 nan 0.000 0.479 38 G N 0.764 109.624 108.800 0.100 0.000 2.144 38 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 38 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 38 G C 0.024 175.015 174.900 0.152 0.000 0.988 38 G CA -0.194 44.963 45.100 0.095 0.000 0.659 38 G HN 0.557 nan 8.290 nan 0.000 0.522 39 F N 2.499 122.474 119.950 0.041 0.000 2.445 39 F HA 0.591 5.118 4.527 0.000 0.000 0.359 39 F C 0.937 176.815 175.800 0.129 0.000 1.101 39 F CA -0.869 57.176 58.000 0.075 0.000 1.177 39 F CB 0.449 39.489 39.000 0.065 0.000 1.110 39 F HN 0.310 nan 8.300 nan 0.000 0.522 40 H N 7.304 126.181 119.070 -0.322 0.000 3.017 40 H HA 0.114 4.670 4.556 0.000 0.000 0.276 40 H C 0.173 175.233 175.328 -0.447 0.000 1.062 40 H CA 0.262 56.089 56.048 -0.367 0.000 1.486 40 H CB 0.181 29.671 29.762 -0.454 0.000 1.507 40 H HN 0.659 nan 8.280 nan 0.000 0.508 41 F N 1.816 121.320 119.950 -0.744 0.000 2.680 41 F HA 0.405 4.932 4.527 0.000 0.000 0.290 41 F C -0.167 175.468 175.800 -0.274 0.000 1.114 41 F CA -0.584 57.238 58.000 -0.296 0.000 1.333 41 F CB 0.097 39.168 39.000 0.118 0.000 1.091 41 F HN 0.443 nan 8.300 nan 0.000 0.606 42 c N 0.057 118.106 118.600 -0.919 0.000 3.314 42 c HA 0.787 5.357 4.570 -0.000 0.000 0.344 42 c C 0.468 174.306 174.090 -0.419 0.000 1.461 42 c CA -0.499 55.532 56.329 -0.497 0.000 1.249 42 c CB 1.217 43.460 42.510 -0.445 0.000 1.632 42 c HN 0.651 nan 8.230 nan 0.000 0.452 43 G N -0.596 108.138 108.800 -0.109 0.000 2.597 43 G HA2 0.824 4.784 3.960 -0.000 0.000 0.317 43 G HA3 0.824 4.784 3.960 -0.000 0.000 0.317 43 G C -0.635 174.249 174.900 -0.026 0.000 1.230 43 G CA 0.085 45.205 45.100 0.033 0.000 0.996 43 G HN 1.384 nan 8.290 nan 0.000 0.490 44 G N -1.467 107.363 108.800 0.049 0.000 2.660 44 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 44 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 44 G C -1.375 173.603 174.900 0.131 0.000 1.432 44 G CA -0.300 44.833 45.100 0.055 0.000 0.807 44 G HN 0.779 nan 8.290 nan 0.000 0.485 45 S N -0.427 115.357 115.700 0.139 0.000 2.532 45 S HA 0.507 4.977 4.470 -0.000 0.000 0.299 45 S C -0.214 174.507 174.600 0.201 0.000 1.105 45 S CA -0.476 57.855 58.200 0.217 0.000 1.018 45 S CB 1.398 64.697 63.200 0.165 0.000 1.021 45 S HN 0.526 nan 8.310 nan 0.000 0.483 46 L N 4.025 125.411 121.223 0.271 0.000 2.462 46 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 46 L C 1.350 178.368 176.870 0.246 0.000 1.166 46 L CA 0.148 55.160 54.840 0.287 0.000 0.880 46 L CB 0.225 42.479 42.059 0.325 0.000 1.142 46 L HN 0.765 nan 8.230 nan 0.000 0.473 47 I N 0.444 121.149 120.570 0.225 0.000 4.139 47 I HA 0.301 4.471 4.170 -0.000 0.000 0.335 47 I C 0.443 176.670 176.117 0.183 0.000 1.327 47 I CA -0.143 61.242 61.300 0.143 0.000 1.112 47 I CB -0.080 37.959 38.000 0.066 0.000 1.058 47 I HN 0.870 nan 8.210 nan 0.000 0.396 48 N N 0.571 119.440 118.700 0.280 0.000 3.386 48 N HA 0.007 4.747 4.740 -0.000 0.000 0.305 48 N C -0.729 174.865 175.510 0.139 0.000 1.380 48 N CA -0.412 52.750 53.050 0.186 0.000 0.832 48 N CB 0.473 39.007 38.487 0.079 0.000 1.714 48 N HN -0.111 nan 8.380 nan 0.000 0.419 49 E N -0.173 119.880 120.200 -0.244 0.000 2.285 49 E HA 0.152 4.502 4.350 -0.000 0.000 0.194 49 E C 0.497 177.089 176.600 -0.012 0.000 0.997 49 E CA 0.799 57.031 56.400 -0.280 0.000 0.845 49 E CB -0.047 29.329 29.700 -0.539 0.000 0.782 49 E HN 0.359 nan 8.360 nan 0.000 0.491 50 N N -1.002 117.709 118.700 0.019 0.000 2.184 50 N HA 0.086 4.826 4.740 -0.000 0.000 0.206 50 N C -1.111 174.238 175.510 -0.267 0.000 1.151 50 N CA 0.098 53.082 53.050 -0.110 0.000 0.878 50 N CB 0.576 38.976 38.487 -0.145 0.000 1.014 50 N HN 0.079 nan 8.380 nan 0.000 0.512 51 W N 0.476 121.811 121.300 0.057 0.000 3.042 51 W HA 0.442 5.102 4.660 -0.000 0.000 0.337 51 W C -0.833 175.734 176.519 0.080 0.000 1.086 51 W CA -0.535 56.843 57.345 0.055 0.000 1.236 51 W CB 1.300 30.768 29.460 0.013 0.000 1.381 51 W HN -0.420 nan 8.180 nan 0.000 0.472 52 V N 4.618 124.723 119.914 0.319 0.000 2.459 52 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 52 V C -0.211 176.000 176.094 0.195 0.000 1.029 52 V CA -1.039 61.392 62.300 0.218 0.000 0.874 52 V CB 1.441 33.350 31.823 0.144 0.000 0.985 52 V HN 0.312 nan 8.190 nan 0.000 0.438 53 V N 2.514 122.510 119.914 0.137 0.000 2.483 53 V HA 0.917 5.037 4.120 -0.000 0.000 0.295 53 V C -0.059 176.063 176.094 0.047 0.000 1.035 53 V CA -0.169 62.181 62.300 0.083 0.000 0.896 53 V CB 1.263 33.114 31.823 0.047 0.000 0.986 53 V HN 0.919 nan 8.190 nan 0.000 0.447 54 T N 1.858 116.421 114.554 0.014 0.000 2.648 54 T HA 0.737 5.087 4.350 -0.000 0.000 0.304 54 T C -0.458 174.199 174.700 -0.071 0.000 1.312 54 T CA 0.188 62.268 62.100 -0.034 0.000 1.023 54 T CB 1.663 70.498 68.868 -0.055 0.000 1.612 54 T HN 1.420 nan 8.240 nan 0.000 0.487 55 A N 0.322 123.061 122.820 -0.135 0.000 2.304 55 A HA 0.738 5.058 4.320 -0.000 0.000 0.271 55 A C 1.443 178.851 177.584 -0.294 0.000 1.091 55 A CA 0.367 52.283 52.037 -0.202 0.000 0.812 55 A CB 0.056 18.865 19.000 -0.318 0.000 1.056 55 A HN 1.222 nan 8.150 nan 0.000 0.489 56 A N 0.220 122.794 122.820 -0.410 0.000 1.935 56 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 56 A C 1.777 179.083 177.584 -0.463 0.000 1.178 56 A CA 1.356 53.066 52.037 -0.545 0.000 0.640 56 A CB -0.916 17.533 19.000 -0.917 0.000 0.825 56 A HN 1.078 nan 8.150 nan 0.000 0.447 57 H N -1.106 117.762 119.070 -0.335 0.000 2.518 57 H HA -0.105 4.451 4.556 -0.000 0.000 0.289 57 H C 1.614 176.978 175.328 0.060 0.000 1.051 57 H CA 1.469 57.520 56.048 0.005 0.000 1.280 57 H CB -0.901 28.945 29.762 0.140 0.000 1.380 57 H HN 0.390 nan 8.280 nan 0.000 0.566 58 c N 1.197 119.501 118.600 -0.492 0.000 2.449 58 c HA 0.113 4.683 4.570 -0.000 0.000 0.283 58 c C 1.934 176.105 174.090 0.136 0.000 1.453 58 c CA 0.859 57.108 56.329 -0.133 0.000 1.779 58 c CB -1.395 41.019 42.510 -0.160 0.000 1.779 58 c HN 0.913 nan 8.230 nan 0.000 0.546 59 G N 1.202 110.039 108.800 0.061 0.000 2.338 59 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.296 59 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.296 59 G C 0.033 174.988 174.900 0.092 0.000 1.040 59 G CA 0.307 45.451 45.100 0.072 0.000 1.004 59 G HN 0.450 nan 8.290 nan 0.000 0.509 60 V N 0.390 120.389 119.914 0.142 0.000 2.999 60 V HA 0.564 4.684 4.120 -0.000 0.000 0.307 60 V C 1.181 177.314 176.094 0.066 0.000 1.084 60 V CA 0.764 63.170 62.300 0.177 0.000 1.155 60 V CB 1.123 33.044 31.823 0.163 0.000 0.975 60 V HN 1.104 nan 8.190 nan 0.000 0.490 61 T N -1.180 113.403 114.554 0.048 0.000 2.887 61 T HA 0.346 4.696 4.350 -0.000 0.000 0.292 61 T C 0.833 175.541 174.700 0.013 0.000 1.087 61 T CA 0.073 62.177 62.100 0.006 0.000 1.009 61 T CB 1.637 70.490 68.868 -0.025 0.000 1.203 61 T HN 0.809 nan 8.240 nan 0.000 0.518 62 T N -1.125 113.424 114.554 -0.009 0.000 3.113 62 T HA 0.035 4.385 4.350 -0.000 0.000 0.263 62 T C 1.419 176.118 174.700 -0.002 0.000 1.143 62 T CA 0.785 62.880 62.100 -0.009 0.000 1.090 62 T CB -0.630 68.222 68.868 -0.026 0.000 0.922 62 T HN 0.549 nan 8.240 nan 0.000 0.521 63 S N 1.004 116.702 115.700 -0.003 0.000 2.556 63 S HA 0.181 4.651 4.470 -0.000 0.000 0.216 63 S C 0.049 174.660 174.600 0.017 0.000 0.970 63 S CA -0.540 57.659 58.200 -0.002 0.000 0.912 63 S CB 0.061 63.250 63.200 -0.018 0.000 0.790 63 S HN 0.513 nan 8.310 nan 0.000 0.504 64 D N 2.055 122.483 120.400 0.046 0.000 2.312 64 D HA 0.381 5.021 4.640 -0.000 0.000 0.248 64 D C -0.175 176.183 176.300 0.096 0.000 1.086 64 D CA -0.212 53.859 54.000 0.119 0.000 0.948 64 D CB 1.777 42.733 40.800 0.260 0.000 1.162 64 D HN 0.129 nan 8.370 nan 0.000 0.446 65 V N -0.258 119.723 119.914 0.112 0.000 2.540 65 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 65 V C -0.685 175.435 176.094 0.045 0.000 1.035 65 V CA -0.661 61.676 62.300 0.061 0.000 0.873 65 V CB 1.757 33.606 31.823 0.044 0.000 0.992 65 V HN 0.227 nan 8.190 nan 0.000 0.428 66 V N 6.521 126.454 119.914 0.031 0.000 2.488 66 V HA 0.370 4.490 4.120 -0.000 0.000 0.277 66 V C 0.151 176.258 176.094 0.022 0.000 1.046 66 V CA -0.072 62.241 62.300 0.022 0.000 0.986 66 V CB 1.479 33.324 31.823 0.037 0.000 0.989 66 V HN 0.774 nan 8.190 nan 0.000 0.475 67 V N 5.478 125.399 119.914 0.011 0.000 2.378 67 V HA 0.793 4.913 4.120 -0.000 0.000 0.288 67 V C 0.305 176.423 176.094 0.040 0.000 1.016 67 V CA -0.225 62.080 62.300 0.007 0.000 0.840 67 V CB 1.528 33.328 31.823 -0.039 0.000 0.994 67 V HN 1.003 nan 8.190 nan 0.000 0.431 68 A N 3.607 126.458 122.820 0.052 0.000 2.354 68 A HA 0.829 5.149 4.320 -0.000 0.000 0.321 68 A C 0.876 178.498 177.584 0.063 0.000 1.125 68 A CA -0.099 51.981 52.037 0.072 0.000 0.799 68 A CB 1.436 20.480 19.000 0.072 0.000 1.293 68 A HN 2.020 nan 8.150 nan 0.000 0.452 69 G N -0.031 108.811 108.800 0.070 0.000 2.221 69 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.265 69 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.265 69 G C -0.065 174.907 174.900 0.120 0.000 1.041 69 G CA 0.726 45.864 45.100 0.064 0.000 0.807 69 G HN 0.958 nan 8.290 nan 0.000 0.502 70 E N -1.605 118.714 120.200 0.198 0.000 2.231 70 E HA 0.700 5.050 4.350 -0.000 0.000 0.277 70 E C 0.606 177.522 176.600 0.528 0.000 0.999 70 E CA -0.945 55.608 56.400 0.254 0.000 0.827 70 E CB 0.587 30.314 29.700 0.045 0.000 1.101 70 E HN 0.229 nan 8.360 nan 0.000 0.393 71 F N 2.162 122.278 119.950 0.275 0.000 2.531 71 F HA 0.275 4.802 4.527 -0.000 0.000 0.273 71 F C -0.397 175.611 175.800 0.346 0.000 0.960 71 F CA -0.087 58.091 58.000 0.297 0.000 1.207 71 F CB 1.007 40.079 39.000 0.121 0.000 1.012 71 F HN 0.397 nan 8.300 nan 0.000 0.738 72 D N 0.685 121.129 120.400 0.074 0.000 2.473 72 D HA 0.198 4.838 4.640 -0.000 0.000 0.253 72 D C 0.116 176.354 176.300 -0.105 0.000 1.233 72 D CA -0.192 53.733 54.000 -0.125 0.000 0.908 72 D CB 1.550 42.292 40.800 -0.097 0.000 1.170 72 D HN 0.367 nan 8.370 nan 0.000 0.558 73 Q N 1.916 121.578 119.800 -0.230 0.000 2.439 73 Q HA 0.017 4.357 4.340 -0.000 0.000 0.211 73 Q C 1.582 177.495 176.000 -0.145 0.000 0.978 73 Q CA 0.985 56.629 55.803 -0.264 0.000 0.897 73 Q CB 0.324 28.814 28.738 -0.414 0.000 0.956 73 Q HN 0.563 nan 8.270 nan 0.000 0.483 74 G N 0.201 108.937 108.800 -0.107 0.000 2.683 74 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.213 74 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.213 74 G C 0.508 175.391 174.900 -0.029 0.000 1.142 74 G CA -0.222 44.842 45.100 -0.060 0.000 0.793 74 G HN 0.125 nan 8.290 nan 0.000 0.534 75 S N -0.409 115.281 115.700 -0.018 0.000 2.601 75 S HA 0.385 4.855 4.470 -0.000 0.000 0.271 75 S C 1.560 176.162 174.600 0.002 0.000 1.305 75 S CA 0.175 58.381 58.200 0.010 0.000 1.022 75 S CB 1.398 64.624 63.200 0.043 0.000 0.940 75 S HN 0.358 nan 8.310 nan 0.000 0.525 76 S N 1.032 116.737 115.700 0.009 0.000 2.520 76 S HA 0.037 4.507 4.470 -0.000 0.000 0.219 76 S C 1.300 175.907 174.600 0.012 0.000 1.028 76 S CA 0.494 58.698 58.200 0.006 0.000 0.921 76 S CB -0.066 63.137 63.200 0.005 0.000 0.844 76 S HN 0.646 nan 8.310 nan 0.000 0.495 77 S N 0.942 116.653 115.700 0.019 0.000 2.614 77 S HA 0.298 4.768 4.470 -0.000 0.000 0.230 77 S C -0.065 174.552 174.600 0.028 0.000 0.952 77 S CA -0.695 57.517 58.200 0.021 0.000 0.949 77 S CB -0.391 62.822 63.200 0.022 0.000 0.786 77 S HN 0.603 nan 8.310 nan 0.000 0.478 78 E N 1.139 121.359 120.200 0.033 0.000 2.248 78 E HA 0.294 4.644 4.350 -0.000 0.000 0.272 78 E C -0.462 176.155 176.600 0.028 0.000 1.008 78 E CA -0.812 55.612 56.400 0.040 0.000 0.856 78 E CB 0.765 30.503 29.700 0.065 0.000 1.120 78 E HN 0.047 nan 8.360 nan 0.000 0.397 79 K N 2.997 123.412 120.400 0.026 0.000 2.751 79 K HA 0.125 4.445 4.320 -0.000 0.000 0.252 79 K C -0.154 176.462 176.600 0.025 0.000 1.277 79 K CA -0.121 56.179 56.287 0.022 0.000 1.226 79 K CB -0.860 31.651 32.500 0.017 0.000 1.658 79 K HN 0.436 nan 8.250 nan 0.000 0.303 80 I N -1.578 119.008 120.570 0.026 0.000 2.886 80 I HA 0.151 4.321 4.170 -0.000 0.000 0.299 80 I C -0.190 175.943 176.117 0.027 0.000 1.044 80 I CA -0.598 60.718 61.300 0.027 0.000 1.310 80 I CB 0.652 38.662 38.000 0.016 0.000 1.441 80 I HN 0.074 nan 8.210 nan 0.000 0.578 81 Q N 3.122 122.941 119.800 0.032 0.000 2.331 81 Q HA 0.453 4.793 4.340 -0.000 0.000 0.267 81 Q C -1.325 174.693 176.000 0.030 0.000 1.006 81 Q CA -0.837 54.987 55.803 0.036 0.000 0.818 81 Q CB 2.188 30.957 28.738 0.052 0.000 1.276 81 Q HN 0.503 nan 8.270 nan 0.000 0.450 82 K N 3.616 124.030 120.400 0.023 0.000 2.281 82 K HA 0.449 4.769 4.320 -0.000 0.000 0.272 82 K C -0.846 175.767 176.600 0.022 0.000 1.048 82 K CA -0.289 56.010 56.287 0.019 0.000 0.898 82 K CB 0.924 33.432 32.500 0.013 0.000 1.128 82 K HN 0.430 nan 8.250 nan 0.000 0.460 83 L N 3.251 124.489 121.223 0.026 0.000 2.362 83 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 83 L C -0.147 176.733 176.870 0.017 0.000 0.998 83 L CA -0.999 53.855 54.840 0.023 0.000 0.820 83 L CB 1.786 43.866 42.059 0.035 0.000 1.270 83 L HN 0.381 nan 8.230 nan 0.000 0.415 84 K N 2.813 123.218 120.400 0.007 0.000 2.295 84 K HA 0.408 4.728 4.320 -0.000 0.000 0.270 84 K C -0.691 175.905 176.600 -0.007 0.000 1.011 84 K CA -0.124 56.164 56.287 0.001 0.000 0.953 84 K CB 0.949 33.446 32.500 -0.004 0.000 0.956 84 K HN 0.343 nan 8.250 nan 0.000 0.477 85 I N 1.951 122.519 120.570 -0.004 0.000 2.353 85 I HA 0.098 4.268 4.170 -0.000 0.000 0.293 85 I C 0.739 176.836 176.117 -0.034 0.000 0.992 85 I CA 0.201 61.492 61.300 -0.015 0.000 1.268 85 I CB 1.844 39.849 38.000 0.009 0.000 1.387 85 I HN 0.813 nan 8.210 nan 0.000 0.478 86 A N 6.066 128.850 122.820 -0.059 0.000 1.909 86 A HA 0.255 4.575 4.320 -0.000 0.000 0.209 86 A C 0.906 178.448 177.584 -0.069 0.000 1.247 86 A CA 0.736 52.737 52.037 -0.061 0.000 0.660 86 A CB 0.275 19.233 19.000 -0.070 0.000 0.910 86 A HN 0.608 nan 8.150 nan 0.000 0.465 87 K N -0.334 120.021 120.400 -0.075 0.000 2.435 87 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 87 K C -2.003 174.525 176.600 -0.120 0.000 0.954 87 K CA -0.511 55.687 56.287 -0.148 0.000 0.820 87 K CB 2.524 34.871 32.500 -0.256 0.000 1.292 87 K HN 0.024 nan 8.250 nan 0.000 0.436 88 V N 3.792 123.543 119.914 -0.271 0.000 2.407 88 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 88 V C -1.080 174.841 176.094 -0.289 0.000 1.018 88 V CA -0.717 61.510 62.300 -0.123 0.000 0.842 88 V CB 0.897 32.681 31.823 -0.064 0.000 0.996 88 V HN 0.579 nan 8.190 nan 0.000 0.426 89 F N 3.785 123.801 119.950 0.110 0.000 2.291 89 F HA 0.439 4.966 4.527 0.000 0.000 0.368 89 F C 0.570 176.415 175.800 0.074 0.000 1.085 89 F CA -0.477 57.593 58.000 0.116 0.000 1.165 89 F CB 1.054 40.164 39.000 0.184 0.000 1.429 89 F HN 0.321 nan 8.300 nan 0.000 0.503 90 K N 2.766 123.253 120.400 0.146 0.000 2.276 90 K HA 0.118 4.438 4.320 -0.000 0.000 0.285 90 K C 0.226 176.907 176.600 0.136 0.000 1.062 90 K CA -0.579 55.770 56.287 0.104 0.000 0.918 90 K CB 0.450 32.997 32.500 0.079 0.000 1.055 90 K HN 0.363 nan 8.250 nan 0.000 0.477 91 N N 2.301 121.070 118.700 0.115 0.000 2.414 91 N HA -0.088 4.652 4.740 -0.000 0.000 0.268 91 N C 0.535 176.140 175.510 0.157 0.000 1.286 91 N CA 0.344 53.468 53.050 0.124 0.000 0.896 91 N CB 0.788 39.331 38.487 0.093 0.000 1.093 91 N HN 0.654 nan 8.380 nan 0.000 0.480 92 S N 3.152 118.930 115.700 0.130 0.000 2.595 92 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 92 S C 0.928 175.594 174.600 0.110 0.000 0.974 92 S CA 0.511 58.782 58.200 0.119 0.000 0.942 92 S CB -0.016 63.238 63.200 0.089 0.000 0.766 92 S HN 0.536 nan 8.310 nan 0.000 0.536 93 K N 0.301 120.772 120.400 0.119 0.000 2.404 93 K HA 0.110 4.431 4.320 -0.000 0.000 0.194 93 K C -0.076 176.608 176.600 0.140 0.000 1.023 93 K CA -0.290 56.057 56.287 0.099 0.000 1.094 93 K CB -0.272 32.273 32.500 0.076 0.000 0.841 93 K HN 0.547 nan 8.250 nan 0.000 0.523 94 Y N 3.427 123.752 120.300 0.040 0.000 2.632 94 Y HA -0.050 4.500 4.550 -0.000 0.000 0.329 94 Y C 0.053 175.976 175.900 0.039 0.000 1.174 94 Y CA -0.601 57.527 58.100 0.046 0.000 1.469 94 Y CB 0.099 38.593 38.460 0.057 0.000 1.242 94 Y HN -0.015 nan 8.280 nan 0.000 0.540 95 N N 3.959 122.482 118.700 -0.296 0.000 2.776 95 N HA 0.042 4.782 4.740 -0.000 0.000 0.245 95 N C 0.505 175.681 175.510 -0.556 0.000 1.121 95 N CA 0.323 53.173 53.050 -0.332 0.000 0.852 95 N CB 0.828 39.237 38.487 -0.129 0.000 1.142 95 N HN 0.673 nan 8.380 nan 0.000 0.514 96 S N 2.779 117.976 115.700 -0.839 0.000 2.423 96 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 96 S C 1.363 175.809 174.600 -0.257 0.000 1.028 96 S CA 1.030 58.830 58.200 -0.667 0.000 1.000 96 S CB -0.037 62.899 63.200 -0.440 0.000 0.797 96 S HN 0.463 nan 8.310 nan 0.000 0.487 97 L N 1.362 122.472 121.223 -0.188 0.000 2.127 97 L HA 0.112 4.452 4.340 -0.000 0.000 0.203 97 L C 2.949 179.774 176.870 -0.075 0.000 1.080 97 L CA 2.040 56.822 54.840 -0.096 0.000 0.768 97 L CB -1.426 40.589 42.059 -0.073 0.000 0.924 97 L HN 0.585 nan 8.230 nan 0.000 0.444 98 T N -3.417 111.082 114.554 -0.091 0.000 2.937 98 T HA 0.055 4.405 4.350 -0.000 0.000 0.260 98 T C 1.224 175.913 174.700 -0.019 0.000 1.051 98 T CA 0.646 62.718 62.100 -0.047 0.000 1.141 98 T CB -0.066 68.780 68.868 -0.036 0.000 0.879 98 T HN 0.163 nan 8.240 nan 0.000 0.459 99 I N 0.649 121.206 120.570 -0.021 0.000 5.606 99 I HA -0.200 3.970 4.170 -0.000 0.000 0.126 99 I C 0.217 176.426 176.117 0.153 0.000 1.815 99 I CA 0.014 61.388 61.300 0.123 0.000 2.037 99 I CB -2.605 35.451 38.000 0.093 0.000 3.365 99 I HN 0.404 nan 8.210 nan 0.000 0.169 100 N N 1.982 120.738 118.700 0.093 0.000 2.483 100 N HA 0.221 4.961 4.740 -0.000 0.000 0.269 100 N C 0.348 175.980 175.510 0.204 0.000 1.209 100 N CA -0.317 52.795 53.050 0.104 0.000 0.969 100 N CB 0.394 38.913 38.487 0.053 0.000 1.173 100 N HN 0.269 nan 8.380 nan 0.000 0.475 101 N N 1.826 120.618 118.700 0.153 0.000 2.686 101 N HA -0.219 4.521 4.740 -0.000 0.000 0.261 101 N C -1.268 174.361 175.510 0.198 0.000 1.001 101 N CA 0.793 53.933 53.050 0.149 0.000 0.764 101 N CB -0.919 37.648 38.487 0.133 0.000 0.898 101 N HN 0.595 nan 8.380 nan 0.000 0.544 102 D N 1.118 121.616 120.400 0.165 0.000 2.551 102 D HA 0.415 5.055 4.640 -0.000 0.000 0.223 102 D C -0.030 176.236 176.300 -0.057 0.000 1.144 102 D CA 0.057 54.079 54.000 0.037 0.000 1.025 102 D CB -0.154 40.748 40.800 0.170 0.000 1.085 102 D HN 0.472 nan 8.370 nan 0.000 0.506 103 I N 1.211 121.717 120.570 -0.106 0.000 2.722 103 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 103 I C -1.278 174.798 176.117 -0.068 0.000 1.267 103 I CA -0.313 60.946 61.300 -0.068 0.000 1.036 103 I CB 2.202 40.191 38.000 -0.018 0.000 1.281 103 I HN -0.039 nan 8.210 nan 0.000 0.423 104 T N 7.054 121.585 114.554 -0.038 0.000 2.916 104 T HA 0.581 4.931 4.350 -0.000 0.000 0.298 104 T C -1.226 173.533 174.700 0.098 0.000 1.031 104 T CA -0.382 61.735 62.100 0.029 0.000 0.993 104 T CB 1.467 70.329 68.868 -0.010 0.000 1.045 104 T HN 0.210 nan 8.240 nan 0.000 0.454 105 L N 3.609 124.957 121.223 0.209 0.000 2.331 105 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 105 L C -0.691 176.427 176.870 0.413 0.000 1.022 105 L CA -0.624 54.401 54.840 0.309 0.000 0.812 105 L CB 1.401 43.624 42.059 0.272 0.000 1.257 105 L HN 0.546 nan 8.230 nan 0.000 0.435 106 L N 2.620 124.068 121.223 0.374 0.000 2.376 106 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 106 L C -0.451 176.492 176.870 0.122 0.000 0.987 106 L CA -0.950 54.031 54.840 0.236 0.000 0.828 106 L CB 1.805 43.936 42.059 0.121 0.000 1.249 106 L HN 0.433 nan 8.230 nan 0.000 0.409 107 K N 4.002 124.359 120.400 -0.071 0.000 2.227 107 K HA 0.581 4.901 4.320 -0.000 0.000 0.280 107 K C -0.985 175.412 176.600 -0.338 0.000 1.041 107 K CA -0.121 55.780 56.287 -0.643 0.000 0.905 107 K CB 0.859 32.894 32.500 -0.775 0.000 1.068 107 K HN 0.498 nan 8.250 nan 0.000 0.470 108 L N 3.313 124.336 121.223 -0.335 0.000 2.395 108 L HA 0.218 4.558 4.340 -0.000 0.000 0.269 108 L C 1.397 178.177 176.870 -0.152 0.000 1.133 108 L CA -0.196 54.544 54.840 -0.166 0.000 0.812 108 L CB 1.488 43.489 42.059 -0.097 0.000 1.125 108 L HN 0.978 nan 8.230 nan 0.000 0.452 109 S N 0.244 115.892 115.700 -0.086 0.000 2.446 109 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 109 S C 0.785 175.355 174.600 -0.049 0.000 1.016 109 S CA 0.550 58.712 58.200 -0.064 0.000 0.943 109 S CB 0.151 63.326 63.200 -0.042 0.000 0.786 109 S HN 0.702 nan 8.310 nan 0.000 0.508 110 T N 1.453 115.983 114.554 -0.039 0.000 2.881 110 T HA 0.672 5.022 4.350 -0.000 0.000 0.291 110 T C -0.486 174.205 174.700 -0.015 0.000 0.990 110 T CA -0.316 61.771 62.100 -0.021 0.000 0.976 110 T CB 1.152 70.017 68.868 -0.005 0.000 0.970 110 T HN 0.517 nan 8.240 nan 0.000 0.438 111 A N 3.668 126.478 122.820 -0.018 0.000 2.540 111 A HA 0.610 4.930 4.320 -0.000 0.000 0.239 111 A C 0.969 178.580 177.584 0.044 0.000 1.061 111 A CA 0.091 52.122 52.037 -0.010 0.000 0.758 111 A CB -0.303 18.678 19.000 -0.032 0.000 0.991 111 A HN 1.234 nan 8.150 nan 0.000 0.502 112 A N 2.541 125.425 122.820 0.107 0.000 2.425 112 A HA 0.473 4.793 4.320 -0.000 0.000 0.242 112 A C 0.808 178.541 177.584 0.248 0.000 1.077 112 A CA 0.453 52.624 52.037 0.223 0.000 0.781 112 A CB 0.088 19.360 19.000 0.453 0.000 1.020 112 A HN 1.252 nan 8.150 nan 0.000 0.494 113 S N 0.977 116.826 115.700 0.249 0.000 2.438 113 S HA 0.569 5.039 4.470 -0.000 0.000 0.293 113 S C -0.615 174.236 174.600 0.418 0.000 1.141 113 S CA -0.500 57.843 58.200 0.239 0.000 1.080 113 S CB -0.422 62.857 63.200 0.131 0.000 0.978 113 S HN 0.364 nan 8.310 nan 0.000 0.479 114 F N 3.518 123.495 119.950 0.045 0.000 2.429 114 F HA 0.527 5.054 4.527 0.000 0.000 0.348 114 F C 1.218 177.042 175.800 0.040 0.000 1.109 114 F CA -0.576 57.455 58.000 0.052 0.000 1.232 114 F CB 1.208 40.244 39.000 0.061 0.000 1.157 114 F HN 0.707 nan 8.300 nan 0.000 0.564 115 S N 1.487 117.226 115.700 0.065 0.000 2.757 115 S HA 0.251 4.721 4.470 -0.000 0.000 0.285 115 S C 0.238 174.824 174.600 -0.023 0.000 1.196 115 S CA -0.826 57.390 58.200 0.026 0.000 0.856 115 S CB 1.482 64.692 63.200 0.017 0.000 1.212 115 S HN 0.536 nan 8.310 nan 0.000 0.516 116 Q N 0.317 120.101 119.800 -0.027 0.000 2.291 116 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 116 Q C 1.406 177.354 176.000 -0.087 0.000 0.976 116 Q CA 1.801 57.574 55.803 -0.049 0.000 0.875 116 Q CB -0.227 28.482 28.738 -0.049 0.000 0.927 116 Q HN 0.902 nan 8.270 nan 0.000 0.450 117 T N -4.224 110.277 114.554 -0.088 0.000 3.040 117 T HA 0.287 4.637 4.350 -0.000 0.000 0.266 117 T C 0.013 174.631 174.700 -0.136 0.000 1.005 117 T CA -0.319 61.714 62.100 -0.111 0.000 0.906 117 T CB 0.593 69.412 68.868 -0.082 0.000 1.082 117 T HN -0.146 nan 8.240 nan 0.000 0.531 118 V N 2.763 122.563 119.914 -0.191 0.000 2.447 118 V HA 0.720 4.840 4.120 -0.000 0.000 0.292 118 V C -0.476 175.185 176.094 -0.720 0.000 1.021 118 V CA -0.544 61.555 62.300 -0.335 0.000 0.850 118 V CB 1.299 32.997 31.823 -0.208 0.000 1.005 118 V HN 0.683 nan 8.190 nan 0.000 0.426 119 S N 3.221 118.551 115.700 -0.617 0.000 2.671 119 S HA 0.954 5.424 4.470 -0.000 0.000 0.277 119 S C -0.414 174.135 174.600 -0.085 0.000 1.165 119 S CA -0.509 57.337 58.200 -0.591 0.000 0.822 119 S CB 2.034 65.178 63.200 -0.092 0.000 1.150 119 S HN 1.134 nan 8.310 nan 0.000 0.479 120 A N 0.290 123.290 122.820 0.301 0.000 2.295 120 A HA 0.807 5.127 4.320 -0.000 0.000 0.318 120 A C -0.113 177.556 177.584 0.143 0.000 1.134 120 A CA -0.808 51.440 52.037 0.352 0.000 0.827 120 A CB 0.964 20.209 19.000 0.408 0.000 1.136 120 A HN 1.201 nan 8.150 nan 0.000 0.493 121 V N 1.078 120.915 119.914 -0.128 0.000 2.863 121 V HA 0.403 4.523 4.120 -0.000 0.000 0.307 121 V C 0.139 176.026 176.094 -0.345 0.000 1.061 121 V CA -0.658 61.193 62.300 -0.749 0.000 1.024 121 V CB 1.036 32.087 31.823 -1.286 0.000 1.049 121 V HN 1.027 nan 8.190 nan 0.000 0.471 122 C N 5.939 125.039 119.300 -0.334 0.000 2.539 122 C HA 0.509 4.969 4.460 -0.000 0.000 0.392 122 C C 0.224 175.118 174.990 -0.159 0.000 1.269 122 C CA -0.861 58.059 59.018 -0.165 0.000 2.250 122 C CB -0.288 27.398 27.740 -0.089 0.000 2.584 122 C HN 0.739 nan 8.230 nan 0.000 0.589 123 L N 4.087 125.255 121.223 -0.093 0.000 2.334 123 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 123 L C -1.543 175.317 176.870 -0.017 0.000 1.036 123 L CA -1.118 53.679 54.840 -0.071 0.000 0.807 123 L CB 1.151 43.170 42.059 -0.068 0.000 1.231 123 L HN 0.595 nan 8.230 nan 0.000 0.438 124 P HA 0.307 nan 4.420 nan 0.000 0.278 124 P C -1.124 176.204 177.300 0.048 0.000 1.266 124 P CA -0.527 62.634 63.100 0.100 0.000 0.807 124 P CB 1.266 33.103 31.700 0.227 0.000 1.094 125 S N -0.291 115.436 115.700 0.045 0.000 2.616 125 S HA 0.405 4.875 4.470 -0.000 0.000 0.277 125 S C 1.420 176.035 174.600 0.025 0.000 1.234 125 S CA -0.203 58.005 58.200 0.012 0.000 1.028 125 S CB 1.224 64.422 63.200 -0.003 0.000 0.988 125 S HN 0.622 nan 8.310 nan 0.000 0.522 126 A N 1.600 124.427 122.820 0.012 0.000 2.084 126 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 126 A C 1.935 179.530 177.584 0.018 0.000 1.161 126 A CA 1.767 53.815 52.037 0.018 0.000 0.653 126 A CB -0.836 18.166 19.000 0.004 0.000 0.802 126 A HN 0.950 nan 8.150 nan 0.000 0.457 127 S N -0.589 115.113 115.700 0.003 0.000 2.614 127 S HA 0.170 4.640 4.470 -0.000 0.000 0.230 127 S C -0.371 174.210 174.600 -0.032 0.000 0.952 127 S CA -0.532 57.661 58.200 -0.011 0.000 0.949 127 S CB -0.204 62.984 63.200 -0.019 0.000 0.786 127 S HN 0.338 nan 8.310 nan 0.000 0.478 128 D N 2.292 122.678 120.400 -0.022 0.000 2.283 128 D HA 0.425 5.065 4.640 -0.000 0.000 0.248 128 D C -0.755 175.461 176.300 -0.141 0.000 1.072 128 D CA -0.016 53.913 54.000 -0.119 0.000 0.929 128 D CB 1.368 42.087 40.800 -0.134 0.000 1.182 128 D HN 0.423 nan 8.370 nan 0.000 0.433 129 D N -0.041 120.161 120.400 -0.330 0.000 2.362 129 D HA 0.395 5.035 4.640 -0.000 0.000 0.247 129 D C -1.488 174.450 176.300 -0.603 0.000 1.050 129 D CA -0.509 53.328 54.000 -0.271 0.000 0.839 129 D CB 0.566 41.266 40.800 -0.166 0.000 1.283 129 D HN 0.103 nan 8.370 nan 0.000 0.477 130 F N 2.421 122.365 119.950 -0.010 0.000 2.771 130 F HA 0.535 5.062 4.527 -0.000 0.000 0.365 130 F C 0.438 176.234 175.800 -0.007 0.000 1.169 130 F CA -0.944 57.051 58.000 -0.009 0.000 1.093 130 F CB 1.576 40.569 39.000 -0.012 0.000 1.363 130 F HN 0.415 nan 8.300 nan 0.000 0.496 131 A N 1.924 124.802 122.820 0.097 0.000 2.351 131 A HA 0.748 5.068 4.320 -0.000 0.000 0.257 131 A C 0.219 177.844 177.584 0.067 0.000 1.087 131 A CA -0.198 51.874 52.037 0.058 0.000 0.798 131 A CB 0.304 19.316 19.000 0.020 0.000 1.033 131 A HN 0.828 nan 8.150 nan 0.000 0.488 132 A N 0.086 122.933 122.820 0.045 0.000 2.440 132 A HA 0.537 4.857 4.320 -0.000 0.000 0.251 132 A C 1.406 179.008 177.584 0.031 0.000 1.089 132 A CA 0.574 52.633 52.037 0.036 0.000 0.779 132 A CB -0.412 18.604 19.000 0.026 0.000 1.022 132 A HN 2.699 nan 8.150 nan 0.000 0.492 133 G N 1.563 110.380 108.800 0.029 0.000 2.195 133 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.224 133 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.224 133 G C 0.416 175.334 174.900 0.031 0.000 0.990 133 G CA 0.243 45.358 45.100 0.024 0.000 0.639 133 G HN 1.231 nan 8.290 nan 0.000 0.514 134 T N 2.352 116.933 114.554 0.045 0.000 2.888 134 T HA 0.444 4.794 4.350 -0.000 0.000 0.301 134 T C 0.501 175.228 174.700 0.045 0.000 1.001 134 T CA 0.879 63.013 62.100 0.057 0.000 1.147 134 T CB 1.291 70.218 68.868 0.098 0.000 0.931 134 T HN 0.223 nan 8.240 nan 0.000 0.541 135 T N 3.966 118.546 114.554 0.043 0.000 2.723 135 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 135 T C 0.340 175.062 174.700 0.038 0.000 0.925 135 T CA -0.552 61.568 62.100 0.033 0.000 1.030 135 T CB -0.258 68.629 68.868 0.032 0.000 0.905 135 T HN 0.706 nan 8.240 nan 0.000 0.502 136 C N 2.927 122.235 119.300 0.013 0.000 2.656 136 C HA 0.889 5.349 4.460 -0.000 0.000 0.404 136 C C 0.052 175.021 174.990 -0.034 0.000 1.423 136 C CA -0.671 58.342 59.018 -0.008 0.000 1.784 136 C CB 1.474 29.186 27.740 -0.047 0.000 2.093 136 C HN 0.592 nan 8.230 nan 0.000 0.492 137 V N 0.266 120.128 119.914 -0.086 0.000 2.841 137 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 137 V C -0.342 175.587 176.094 -0.276 0.000 1.090 137 V CA -0.158 62.039 62.300 -0.173 0.000 0.930 137 V CB 1.967 33.694 31.823 -0.159 0.000 1.014 137 V HN 0.957 nan 8.190 nan 0.000 0.425 138 T N 2.576 116.960 114.554 -0.284 0.000 2.863 138 T HA 0.765 5.115 4.350 -0.000 0.000 0.285 138 T C -0.379 174.094 174.700 -0.378 0.000 1.009 138 T CA -0.109 61.822 62.100 -0.282 0.000 0.989 138 T CB 1.454 70.219 68.868 -0.170 0.000 1.004 138 T HN 1.048 nan 8.240 nan 0.000 0.455 139 T N 0.594 114.905 114.554 -0.405 0.000 2.916 139 T HA 0.939 5.289 4.350 -0.000 0.000 0.292 139 T C 0.015 174.515 174.700 -0.333 0.000 1.055 139 T CA -0.517 61.307 62.100 -0.460 0.000 1.009 139 T CB 1.762 70.208 68.868 -0.703 0.000 1.118 139 T HN 1.106 nan 8.240 nan 0.000 0.497 140 G N -0.472 108.074 108.800 -0.423 0.000 2.325 140 G HA2 0.372 4.332 3.960 -0.000 0.000 0.297 140 G HA3 0.372 4.332 3.960 -0.000 0.000 0.297 140 G C -1.322 173.278 174.900 -0.500 0.000 1.448 140 G CA -0.843 44.042 45.100 -0.358 0.000 0.838 140 G HN 0.674 nan 8.290 nan 0.000 0.579 141 W N 1.215 122.390 121.300 -0.209 0.000 2.926 141 W HA 0.396 5.056 4.660 0.000 0.000 0.419 141 W C 1.103 177.436 176.519 -0.310 0.000 0.993 141 W CA -0.287 56.840 57.345 -0.363 0.000 2.025 141 W CB 0.964 29.971 29.460 -0.753 0.000 1.152 141 W HN 0.859 nan 8.180 nan 0.000 0.659 142 G N 0.960 109.766 108.800 0.010 0.000 2.664 142 G HA2 0.257 4.217 3.960 -0.000 0.000 0.242 142 G HA3 0.257 4.217 3.960 -0.000 0.000 0.242 142 G C 0.014 174.930 174.900 0.027 0.000 1.225 142 G CA -0.569 44.553 45.100 0.036 0.000 0.849 142 G HN 0.004 nan 8.290 nan 0.000 0.581 143 L N 0.057 121.316 121.223 0.059 0.000 2.559 143 L HA 0.023 4.363 4.340 -0.000 0.000 0.282 143 L C 2.174 179.072 176.870 0.046 0.000 1.232 143 L CA 0.665 55.547 54.840 0.070 0.000 0.885 143 L CB 0.707 42.839 42.059 0.122 0.000 1.131 143 L HN 0.831 nan 8.230 nan 0.000 0.498 144 T N -0.414 114.163 114.554 0.038 0.000 3.044 144 T HA 0.144 4.494 4.350 -0.000 0.000 0.250 144 T C 0.448 175.171 174.700 0.039 0.000 1.081 144 T CA -0.242 61.871 62.100 0.022 0.000 1.040 144 T CB 0.169 69.041 68.868 0.006 0.000 0.962 144 T HN 0.631 nan 8.240 nan 0.000 0.506 145 R N -0.518 120.020 120.500 0.063 0.000 2.604 145 R HA 0.569 4.909 4.340 -0.000 0.000 0.270 145 R C -1.643 174.741 176.300 0.139 0.000 1.052 145 R CA -1.042 55.107 56.100 0.081 0.000 0.902 145 R CB 0.222 30.551 30.300 0.048 0.000 1.233 145 R HN 0.111 nan 8.270 nan 0.000 0.455 146 Y N 0.000 120.308 120.300 0.014 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 146 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758