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 2vgc_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 0.000 176.114 176.117 -0.005 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 6.583 126.502 119.914 0.008 0.000 2.488 17 V HA 0.316 4.438 4.120 0.002 0.000 0.277 17 V C 1.124 177.222 176.094 0.007 0.000 1.046 17 V CA 0.059 62.371 62.300 0.020 0.000 0.986 17 V CB 1.002 32.845 31.823 0.034 0.000 0.989 17 V HN 1.010 nan 8.190 nan 0.000 0.475 18 N N 2.424 121.129 118.700 0.008 0.000 2.901 18 N HA -0.138 4.603 4.740 0.002 0.000 0.248 18 N C 0.591 176.099 175.510 -0.003 0.000 1.044 18 N CA 0.798 53.851 53.050 0.005 0.000 0.847 18 N CB -0.492 37.999 38.487 0.005 0.000 1.127 18 N HN 0.890 nan 8.380 nan 0.000 0.562 19 G N 0.334 109.127 108.800 -0.011 0.000 2.531 19 G HA2 0.536 4.497 3.960 0.002 0.000 0.281 19 G HA3 0.536 4.497 3.960 0.002 0.000 0.281 19 G C -0.149 174.746 174.900 -0.008 0.000 1.382 19 G CA 0.014 45.102 45.100 -0.019 0.000 1.045 19 G HN 0.409 nan 8.290 nan 0.000 0.533 20 E N -1.385 118.813 120.200 -0.004 0.000 2.429 20 E HA 0.403 4.754 4.350 0.002 0.000 0.276 20 E C -1.100 175.513 176.600 0.023 0.000 0.953 20 E CA -0.801 55.608 56.400 0.014 0.000 0.787 20 E CB 1.887 31.603 29.700 0.027 0.000 1.307 20 E HN 0.375 nan 8.360 nan 0.000 0.458 21 E N 0.497 120.725 120.200 0.046 0.000 2.376 21 E HA 0.282 4.634 4.350 0.002 0.000 0.266 21 E C -0.579 176.104 176.600 0.138 0.000 1.009 21 E CA -0.081 56.376 56.400 0.095 0.000 0.902 21 E CB 0.802 30.580 29.700 0.130 0.000 0.972 21 E HN 0.530 nan 8.360 nan 0.000 0.439 22 A N 3.326 126.272 122.820 0.210 0.000 2.272 22 A HA 0.291 4.612 4.320 0.002 0.000 0.275 22 A C -0.405 177.220 177.584 0.067 0.000 1.096 22 A CA -0.653 51.512 52.037 0.213 0.000 0.822 22 A CB 0.852 20.056 19.000 0.340 0.000 1.088 22 A HN 0.484 nan 8.150 nan 0.000 0.495 23 V N 2.502 122.357 119.914 -0.099 0.000 2.508 23 V HA 0.187 4.308 4.120 0.002 0.000 0.281 23 V C -2.064 173.778 176.094 -0.420 0.000 1.041 23 V CA -0.919 61.222 62.300 -0.265 0.000 1.016 23 V CB 0.726 32.392 31.823 -0.261 0.000 0.984 23 V HN 0.722 nan 8.190 nan 0.000 0.478 24 P HA 0.197 nan 4.420 nan 0.000 0.264 24 P C 0.929 177.987 177.300 -0.403 0.000 1.193 24 P CA 1.207 63.787 63.100 -0.867 0.000 0.763 24 P CB 0.542 31.581 31.700 -1.102 0.000 0.810 25 G N 2.684 111.340 108.800 -0.240 0.000 2.179 25 G HA2 -0.314 3.647 3.960 0.002 0.000 0.260 25 G HA3 -0.314 3.647 3.960 0.002 0.000 0.260 25 G C 1.083 175.788 174.900 -0.324 0.000 0.977 25 G CA 0.576 45.549 45.100 -0.211 0.000 0.641 25 G HN 0.609 nan 8.290 nan 0.000 0.533 26 S N -1.761 113.670 115.700 -0.448 0.000 2.562 26 S HA 0.205 4.677 4.470 0.002 0.000 0.221 26 S C 0.636 174.593 174.600 -1.073 0.000 0.975 26 S CA 0.557 58.325 58.200 -0.719 0.000 0.918 26 S CB -0.222 62.503 63.200 -0.791 0.000 0.772 26 S HN 0.636 nan 8.310 nan 0.000 0.531 27 W N 2.336 123.331 121.300 -0.509 0.000 2.148 27 W HA 0.423 5.085 4.660 0.002 0.000 0.288 27 W C -2.121 173.840 176.519 -0.931 0.000 0.920 27 W CA -2.098 54.706 57.345 -0.902 0.000 1.904 27 W CB 1.227 30.336 29.460 -0.586 0.000 2.083 27 W HN 0.081 nan 8.180 nan 0.000 0.398 28 P HA -0.189 nan 4.420 nan 0.000 0.225 28 P C 0.785 177.926 177.300 -0.265 0.000 1.148 28 P CA 1.498 64.346 63.100 -0.420 0.000 0.779 28 P CB 0.045 31.547 31.700 -0.331 0.000 0.780 29 W N -0.243 121.080 121.300 0.039 0.000 3.197 29 W HA 0.357 5.018 4.660 0.002 0.000 0.274 29 W C 0.681 177.249 176.519 0.081 0.000 1.297 29 W CA -0.547 56.817 57.345 0.031 0.000 1.662 29 W CB -1.427 28.052 29.460 0.032 0.000 1.106 29 W HN -0.127 nan 8.180 nan 0.000 0.663 30 Q N 2.980 122.793 119.800 0.021 0.000 2.293 30 Q HA 0.344 4.685 4.340 0.002 0.000 0.263 30 Q C -0.191 175.944 176.000 0.224 0.000 1.002 30 Q CA -0.299 55.589 55.803 0.142 0.000 0.910 30 Q CB 1.063 29.799 28.738 -0.004 0.000 1.185 30 Q HN 0.233 nan 8.270 nan 0.000 0.401 31 V N 0.855 120.923 119.914 0.257 0.000 3.103 31 V HA 0.852 4.974 4.120 0.002 0.000 0.318 31 V C -0.572 175.683 176.094 0.267 0.000 1.114 31 V CA -0.817 61.621 62.300 0.231 0.000 1.020 31 V CB 1.938 33.846 31.823 0.142 0.000 1.085 31 V HN 0.712 nan 8.190 nan 0.000 0.446 32 S N 1.587 117.339 115.700 0.087 0.000 2.473 32 S HA 0.719 5.190 4.470 0.002 0.000 0.307 32 S C -0.818 173.647 174.600 -0.225 0.000 1.094 32 S CA -0.742 57.428 58.200 -0.050 0.000 1.070 32 S CB 0.783 63.767 63.200 -0.361 0.000 1.019 32 S HN 0.772 nan 8.310 nan 0.000 0.480 33 L N 4.785 125.720 121.223 -0.479 0.000 2.264 33 L HA 0.516 4.858 4.340 0.002 0.000 0.289 33 L C -0.011 176.312 176.870 -0.912 0.000 1.044 33 L CA -0.422 54.012 54.840 -0.676 0.000 0.807 33 L CB 1.230 42.729 42.059 -0.932 0.000 1.192 33 L HN 0.647 nan 8.230 nan 0.000 0.425 34 Q N 1.724 121.295 119.800 -0.381 0.000 2.375 34 Q HA 0.312 4.654 4.340 0.002 0.000 0.271 34 Q C -1.092 175.050 176.000 0.237 0.000 1.074 34 Q CA -1.077 54.663 55.803 -0.106 0.000 0.808 34 Q CB 2.826 31.507 28.738 -0.095 0.000 1.327 34 Q HN 0.621 nan 8.270 nan 0.000 0.441 35 D N 0.434 121.091 120.400 0.428 0.000 2.414 35 D HA -0.022 4.619 4.640 0.002 0.000 0.251 35 D C 0.743 177.135 176.300 0.154 0.000 1.252 35 D CA -0.476 53.699 54.000 0.292 0.000 0.999 35 D CB 0.647 41.557 40.800 0.184 0.000 1.093 35 D HN 0.581 nan 8.370 nan 0.000 0.515 36 K N -1.488 118.966 120.400 0.091 0.000 2.360 36 K HA -0.121 4.201 4.320 0.002 0.000 0.201 36 K C 1.283 177.916 176.600 0.054 0.000 1.046 36 K CA 1.069 57.390 56.287 0.056 0.000 0.945 36 K CB -0.479 32.040 32.500 0.030 0.000 0.750 36 K HN 0.299 nan 8.250 nan 0.000 0.464 37 T N 0.143 114.743 114.554 0.075 0.000 3.023 37 T HA 0.064 4.415 4.350 0.002 0.000 0.266 37 T C 1.174 175.932 174.700 0.097 0.000 1.093 37 T CA 1.080 63.224 62.100 0.074 0.000 1.129 37 T CB -0.112 68.800 68.868 0.074 0.000 0.899 37 T HN 0.697 nan 8.240 nan 0.000 0.491 38 G N 1.121 109.989 108.800 0.115 0.000 2.141 38 G HA2 -0.215 3.747 3.960 0.002 0.000 0.231 38 G HA3 -0.215 3.747 3.960 0.002 0.000 0.231 38 G C -0.010 174.966 174.900 0.128 0.000 0.984 38 G CA -0.249 44.901 45.100 0.084 0.000 0.660 38 G HN 0.524 nan 8.290 nan 0.000 0.525 39 F N 2.776 122.755 119.950 0.047 0.000 2.424 39 F HA 0.635 5.164 4.527 0.002 0.000 0.356 39 F C 0.740 176.603 175.800 0.106 0.000 1.110 39 F CA -1.369 56.676 58.000 0.075 0.000 1.161 39 F CB 0.409 39.459 39.000 0.083 0.000 1.115 39 F HN 0.306 nan 8.300 nan 0.000 0.507 40 H N 6.929 125.612 119.070 -0.645 0.000 2.848 40 H HA 0.188 4.745 4.556 0.002 0.000 0.317 40 H C 0.042 174.877 175.328 -0.821 0.000 1.046 40 H CA 0.396 56.059 56.048 -0.642 0.000 1.470 40 H CB 0.349 29.772 29.762 -0.565 0.000 1.483 40 H HN 0.620 nan 8.280 nan 0.000 0.548 41 F N 1.278 120.606 119.950 -1.038 0.000 2.834 41 F HA 0.442 4.970 4.527 0.002 0.000 0.332 41 F C -0.490 175.036 175.800 -0.457 0.000 1.056 41 F CA -0.754 56.893 58.000 -0.589 0.000 1.178 41 F CB -0.052 38.861 39.000 -0.145 0.000 1.037 41 F HN 0.456 nan 8.300 nan 0.000 0.580 42 c N 0.300 118.249 118.600 -1.085 0.000 3.306 42 c HA 0.777 5.348 4.570 0.002 0.000 0.335 42 c C 0.519 174.383 174.090 -0.376 0.000 1.382 42 c CA -0.516 55.508 56.329 -0.508 0.000 1.254 42 c CB 1.215 43.503 42.510 -0.370 0.000 1.555 42 c HN 0.700 nan 8.230 nan 0.000 0.463 43 G N -0.331 108.440 108.800 -0.049 0.000 2.820 43 G HA2 0.871 4.832 3.960 0.002 0.000 0.291 43 G HA3 0.871 4.832 3.960 0.002 0.000 0.291 43 G C -0.443 174.473 174.900 0.026 0.000 1.323 43 G CA 0.081 45.243 45.100 0.103 0.000 1.055 43 G HN 1.492 nan 8.290 nan 0.000 0.520 44 G N -1.775 107.079 108.800 0.089 0.000 2.506 44 G HA2 0.526 4.488 3.960 0.002 0.000 0.292 44 G HA3 0.526 4.488 3.960 0.002 0.000 0.292 44 G C -1.430 173.559 174.900 0.147 0.000 1.425 44 G CA -0.279 44.869 45.100 0.081 0.000 0.788 44 G HN 0.890 nan 8.290 nan 0.000 0.490 45 S N -0.524 115.265 115.700 0.148 0.000 2.557 45 S HA 0.569 5.041 4.470 0.002 0.000 0.291 45 S C -0.330 174.392 174.600 0.202 0.000 1.116 45 S CA -0.518 57.811 58.200 0.214 0.000 0.992 45 S CB 1.528 64.812 63.200 0.141 0.000 1.028 45 S HN 0.562 nan 8.310 nan 0.000 0.484 46 L N 3.683 125.067 121.223 0.268 0.000 2.360 46 L HA 0.364 4.705 4.340 0.002 0.000 0.276 46 L C 1.159 178.177 176.870 0.246 0.000 1.121 46 L CA -0.079 54.928 54.840 0.278 0.000 0.845 46 L CB 0.444 42.702 42.059 0.331 0.000 1.143 46 L HN 0.775 nan 8.230 nan 0.000 0.452 47 I N 0.206 120.917 120.570 0.234 0.000 4.057 47 I HA 0.276 4.447 4.170 0.002 0.000 0.334 47 I C 0.369 176.621 176.117 0.226 0.000 1.308 47 I CA -0.185 61.212 61.300 0.162 0.000 1.125 47 I CB -0.132 37.912 38.000 0.073 0.000 1.034 47 I HN 0.781 nan 8.210 nan 0.000 0.401 48 N N 0.893 119.801 118.700 0.347 0.000 3.717 48 N HA -0.034 4.707 4.740 0.002 0.000 0.239 48 N C -0.249 175.422 175.510 0.269 0.000 1.388 48 N CA -0.343 52.909 53.050 0.337 0.000 0.828 48 N CB 0.433 39.036 38.487 0.194 0.000 1.468 48 N HN 0.082 nan 8.380 nan 0.000 0.445 49 E N 0.012 120.110 120.200 -0.170 0.000 2.409 49 E HA -0.071 4.281 4.350 0.002 0.000 0.198 49 E C 0.108 176.678 176.600 -0.049 0.000 1.024 49 E CA 0.981 57.218 56.400 -0.272 0.000 0.861 49 E CB -0.305 29.025 29.700 -0.617 0.000 0.788 49 E HN 0.451 nan 8.360 nan 0.000 0.521 50 N N -0.648 118.063 118.700 0.018 0.000 2.184 50 N HA 0.074 4.815 4.740 0.002 0.000 0.206 50 N C -0.802 174.584 175.510 -0.206 0.000 1.151 50 N CA 0.089 53.076 53.050 -0.105 0.000 0.878 50 N CB 0.466 38.853 38.487 -0.165 0.000 1.014 50 N HN 0.112 nan 8.380 nan 0.000 0.512 51 W N 0.696 122.026 121.300 0.050 0.000 2.883 51 W HA 0.522 5.184 4.660 0.003 0.000 0.335 51 W C -0.686 175.881 176.519 0.080 0.000 1.083 51 W CA -0.577 56.800 57.345 0.054 0.000 1.233 51 W CB 1.445 30.916 29.460 0.017 0.000 1.412 51 W HN -0.428 nan 8.180 nan 0.000 0.490 52 V N 4.008 124.123 119.914 0.335 0.000 2.604 52 V HA 0.568 4.689 4.120 0.002 0.000 0.305 52 V C -0.294 175.927 176.094 0.211 0.000 1.043 52 V CA -1.151 61.287 62.300 0.230 0.000 0.888 52 V CB 1.613 33.532 31.823 0.159 0.000 0.995 52 V HN 0.352 nan 8.190 nan 0.000 0.429 53 V N 1.768 121.768 119.914 0.145 0.000 2.472 53 V HA 0.954 5.075 4.120 0.002 0.000 0.290 53 V C -0.222 175.911 176.094 0.066 0.000 1.037 53 V CA -0.008 62.348 62.300 0.094 0.000 0.908 53 V CB 1.342 33.191 31.823 0.042 0.000 0.985 53 V HN 0.944 nan 8.190 nan 0.000 0.454 54 T N 2.259 116.838 114.554 0.042 0.000 2.645 54 T HA 0.771 5.123 4.350 0.002 0.000 0.300 54 T C -0.596 174.088 174.700 -0.027 0.000 1.210 54 T CA 0.073 62.176 62.100 0.005 0.000 1.034 54 T CB 1.681 70.547 68.868 -0.004 0.000 1.537 54 T HN 1.581 nan 8.240 nan 0.000 0.492 55 A N 0.435 123.208 122.820 -0.078 0.000 2.304 55 A HA 0.753 5.075 4.320 0.002 0.000 0.301 55 A C 1.402 178.874 177.584 -0.186 0.000 1.132 55 A CA 0.205 52.174 52.037 -0.113 0.000 0.819 55 A CB 0.469 19.391 19.000 -0.130 0.000 1.094 55 A HN 1.206 nan 8.150 nan 0.000 0.492 56 A N 0.924 123.578 122.820 -0.277 0.000 2.015 56 A HA -0.118 4.203 4.320 0.002 0.000 0.219 56 A C 1.747 179.112 177.584 -0.364 0.000 1.163 56 A CA 1.671 53.422 52.037 -0.477 0.000 0.646 56 A CB -0.911 17.416 19.000 -1.121 0.000 0.806 56 A HN 1.072 nan 8.150 nan 0.000 0.448 57 H N -1.721 117.201 119.070 -0.247 0.000 2.546 57 H HA -0.055 4.503 4.556 0.003 0.000 0.277 57 H C 1.694 177.048 175.328 0.043 0.000 1.004 57 H CA 1.294 57.338 56.048 -0.006 0.000 1.231 57 H CB -0.874 28.952 29.762 0.107 0.000 1.382 57 H HN 0.398 nan 8.280 nan 0.000 0.580 58 c N 1.209 119.624 118.600 -0.307 0.000 2.422 58 c HA 0.081 4.652 4.570 0.002 0.000 0.286 58 c C 1.985 176.104 174.090 0.049 0.000 1.412 58 c CA 0.984 57.253 56.329 -0.099 0.000 1.786 58 c CB -1.362 41.126 42.510 -0.037 0.000 1.835 58 c HN 0.916 nan 8.230 nan 0.000 0.533 59 G N 0.962 109.769 108.800 0.012 0.000 2.323 59 G HA2 -0.214 3.748 3.960 0.002 0.000 0.292 59 G HA3 -0.214 3.748 3.960 0.002 0.000 0.292 59 G C 0.024 174.924 174.900 -0.000 0.000 1.040 59 G CA 0.323 45.427 45.100 0.006 0.000 0.942 59 G HN 0.438 nan 8.290 nan 0.000 0.506 60 V N 0.766 120.724 119.914 0.073 0.000 2.740 60 V HA 0.572 4.693 4.120 0.002 0.000 0.303 60 V C 1.202 177.325 176.094 0.047 0.000 1.054 60 V CA 0.743 63.119 62.300 0.128 0.000 1.106 60 V CB 1.150 33.068 31.823 0.158 0.000 0.957 60 V HN 0.940 nan 8.190 nan 0.000 0.486 61 T N -0.497 114.081 114.554 0.040 0.000 2.888 61 T HA 0.329 4.680 4.350 0.002 0.000 0.288 61 T C 0.916 175.627 174.700 0.017 0.000 1.063 61 T CA 0.094 62.198 62.100 0.006 0.000 1.010 61 T CB 1.561 70.418 68.868 -0.019 0.000 1.214 61 T HN 0.734 nan 8.240 nan 0.000 0.533 62 T N -1.441 113.109 114.554 -0.006 0.000 3.163 62 T HA 0.044 4.396 4.350 0.002 0.000 0.260 62 T C 1.536 176.238 174.700 0.003 0.000 1.156 62 T CA 0.578 62.674 62.100 -0.008 0.000 1.072 62 T CB -0.605 68.246 68.868 -0.029 0.000 0.937 62 T HN 0.474 nan 8.240 nan 0.000 0.528 63 S N 1.108 116.814 115.700 0.009 0.000 2.548 63 S HA 0.122 4.594 4.470 0.002 0.000 0.215 63 S C 0.384 175.009 174.600 0.041 0.000 0.976 63 S CA -0.257 57.951 58.200 0.014 0.000 0.908 63 S CB 0.000 63.202 63.200 0.002 0.000 0.781 63 S HN 0.568 nan 8.310 nan 0.000 0.519 64 D N 1.400 121.843 120.400 0.072 0.000 2.312 64 D HA 0.410 5.051 4.640 0.002 0.000 0.248 64 D C -0.249 176.101 176.300 0.083 0.000 1.086 64 D CA -0.077 54.005 54.000 0.138 0.000 0.948 64 D CB 1.554 42.522 40.800 0.280 0.000 1.162 64 D HN -0.079 nan 8.370 nan 0.000 0.446 65 V N 0.924 120.877 119.914 0.065 0.000 2.628 65 V HA 0.303 4.424 4.120 0.002 0.000 0.306 65 V C 0.151 176.230 176.094 -0.026 0.000 1.045 65 V CA -0.924 61.385 62.300 0.015 0.000 0.905 65 V CB 2.154 33.981 31.823 0.006 0.000 0.997 65 V HN 0.226 nan 8.190 nan 0.000 0.436 66 V N 4.419 124.322 119.914 -0.019 0.000 2.383 66 V HA 0.371 4.492 4.120 0.002 0.000 0.275 66 V C -0.160 175.925 176.094 -0.016 0.000 1.036 66 V CA -0.383 61.903 62.300 -0.024 0.000 0.889 66 V CB 1.673 33.502 31.823 0.010 0.000 0.985 66 V HN 0.625 nan 8.190 nan 0.000 0.459 67 V N 5.122 125.015 119.914 -0.036 0.000 2.347 67 V HA 0.748 4.870 4.120 0.002 0.000 0.280 67 V C 0.436 176.544 176.094 0.022 0.000 1.021 67 V CA -0.398 61.885 62.300 -0.028 0.000 0.847 67 V CB 1.362 33.130 31.823 -0.092 0.000 0.990 67 V HN 0.952 nan 8.190 nan 0.000 0.444 68 A N 3.406 126.258 122.820 0.054 0.000 2.320 68 A HA 0.793 5.115 4.320 0.002 0.000 0.334 68 A C 1.130 178.767 177.584 0.088 0.000 1.147 68 A CA 0.078 52.171 52.037 0.094 0.000 0.820 68 A CB 1.132 20.202 19.000 0.116 0.000 1.218 68 A HN 1.986 nan 8.150 nan 0.000 0.482 69 G N 0.013 108.874 108.800 0.101 0.000 2.148 69 G HA2 -0.225 3.736 3.960 0.002 0.000 0.254 69 G HA3 -0.225 3.736 3.960 0.002 0.000 0.254 69 G C 0.147 175.122 174.900 0.125 0.000 0.981 69 G CA 0.741 45.894 45.100 0.089 0.000 0.670 69 G HN 1.068 nan 8.290 nan 0.000 0.528 70 E N -1.139 119.162 120.200 0.169 0.000 2.277 70 E HA 0.683 5.034 4.350 0.002 0.000 0.274 70 E C 0.651 177.502 176.600 0.418 0.000 1.022 70 E CA -0.840 55.679 56.400 0.199 0.000 0.853 70 E CB 0.508 30.236 29.700 0.047 0.000 1.086 70 E HN 0.272 nan 8.360 nan 0.000 0.397 71 F N 2.273 122.362 119.950 0.232 0.000 2.421 71 F HA 0.275 4.803 4.527 0.002 0.000 0.270 71 F C -0.170 175.834 175.800 0.341 0.000 0.894 71 F CA -0.143 58.022 58.000 0.275 0.000 1.128 71 F CB 0.655 39.721 39.000 0.110 0.000 1.011 71 F HN 0.403 nan 8.300 nan 0.000 0.788 72 D N 1.480 121.844 120.400 -0.060 0.000 2.454 72 D HA 0.185 4.827 4.640 0.002 0.000 0.225 72 D C 0.347 176.598 176.300 -0.082 0.000 1.081 72 D CA -0.046 53.850 54.000 -0.173 0.000 0.864 72 D CB 1.391 42.169 40.800 -0.037 0.000 1.040 72 D HN 0.419 nan 8.370 nan 0.000 0.517 73 Q N 1.841 121.544 119.800 -0.162 0.000 2.508 73 Q HA -0.001 4.340 4.340 0.002 0.000 0.214 73 Q C 1.324 177.248 176.000 -0.126 0.000 0.979 73 Q CA 0.679 56.346 55.803 -0.227 0.000 0.911 73 Q CB 0.408 28.900 28.738 -0.410 0.000 0.969 73 Q HN 0.486 nan 8.270 nan 0.000 0.504 74 G N 0.072 108.825 108.800 -0.079 0.000 3.159 74 G HA2 0.047 4.008 3.960 0.002 0.000 0.232 74 G HA3 0.047 4.008 3.960 0.002 0.000 0.232 74 G C 0.075 174.966 174.900 -0.017 0.000 1.116 74 G CA -0.224 44.851 45.100 -0.042 0.000 0.767 74 G HN 0.112 nan 8.290 nan 0.000 0.547 75 S N 0.144 115.840 115.700 -0.008 0.000 2.554 75 S HA 0.422 4.893 4.470 0.002 0.000 0.278 75 S C 1.537 176.143 174.600 0.010 0.000 1.242 75 S CA 0.228 58.438 58.200 0.017 0.000 1.051 75 S CB 1.409 64.639 63.200 0.049 0.000 0.986 75 S HN 0.297 nan 8.310 nan 0.000 0.502 76 S N 1.981 117.689 115.700 0.014 0.000 2.524 76 S HA 0.052 4.523 4.470 0.002 0.000 0.215 76 S C 1.196 175.805 174.600 0.015 0.000 0.986 76 S CA 0.376 58.582 58.200 0.010 0.000 0.911 76 S CB -0.084 63.120 63.200 0.008 0.000 0.805 76 S HN 0.770 nan 8.310 nan 0.000 0.501 77 S N 0.458 116.172 115.700 0.023 0.000 2.557 77 S HA 0.287 4.758 4.470 0.002 0.000 0.223 77 S C -0.008 174.611 174.600 0.031 0.000 0.969 77 S CA -0.649 57.566 58.200 0.025 0.000 0.927 77 S CB -0.271 62.944 63.200 0.024 0.000 0.806 77 S HN 0.510 nan 8.310 nan 0.000 0.489 78 E N 2.191 122.414 120.200 0.039 0.000 2.283 78 E HA 0.186 4.537 4.350 0.002 0.000 0.278 78 E C -0.334 176.288 176.600 0.036 0.000 1.027 78 E CA -0.508 55.921 56.400 0.048 0.000 0.843 78 E CB 0.749 30.494 29.700 0.076 0.000 1.062 78 E HN 0.125 nan 8.360 nan 0.000 0.401 79 K N 5.854 126.274 120.400 0.033 0.000 2.111 79 K HA 0.113 4.434 4.320 0.002 0.000 0.249 79 K C -0.222 176.399 176.600 0.035 0.000 1.157 79 K CA -0.095 56.209 56.287 0.028 0.000 1.048 79 K CB -0.614 31.901 32.500 0.024 0.000 1.498 79 K HN 0.540 nan 8.250 nan 0.000 0.344 80 I N -0.353 120.236 120.570 0.032 0.000 2.918 80 I HA 0.307 4.479 4.170 0.002 0.000 0.316 80 I C -0.577 175.559 176.117 0.031 0.000 1.001 80 I CA -1.016 60.305 61.300 0.035 0.000 1.142 80 I CB 1.161 39.173 38.000 0.021 0.000 1.356 80 I HN 0.287 nan 8.210 nan 0.000 0.524 81 Q N 2.650 122.472 119.800 0.037 0.000 2.341 81 Q HA 0.427 4.768 4.340 0.002 0.000 0.268 81 Q C -1.407 174.608 176.000 0.025 0.000 1.013 81 Q CA -0.719 55.105 55.803 0.036 0.000 0.798 81 Q CB 2.282 31.054 28.738 0.057 0.000 1.253 81 Q HN 0.498 nan 8.270 nan 0.000 0.457 82 K N 3.408 123.816 120.400 0.013 0.000 2.264 82 K HA 0.418 4.739 4.320 0.002 0.000 0.277 82 K C -0.817 175.788 176.600 0.007 0.000 1.067 82 K CA -0.202 56.088 56.287 0.004 0.000 0.900 82 K CB 0.833 33.331 32.500 -0.002 0.000 1.124 82 K HN 0.379 nan 8.250 nan 0.000 0.469 83 L N 3.517 124.745 121.223 0.009 0.000 2.296 83 L HA 0.404 4.745 4.340 0.002 0.000 0.286 83 L C -0.059 176.810 176.870 -0.002 0.000 1.023 83 L CA -0.979 53.865 54.840 0.006 0.000 0.812 83 L CB 1.234 43.303 42.059 0.017 0.000 1.223 83 L HN 0.375 nan 8.230 nan 0.000 0.421 84 K N 2.987 123.381 120.400 -0.009 0.000 2.202 84 K HA 0.497 4.818 4.320 0.002 0.000 0.264 84 K C -0.644 175.943 176.600 -0.023 0.000 1.010 84 K CA -0.226 56.054 56.287 -0.012 0.000 0.940 84 K CB 1.139 33.630 32.500 -0.015 0.000 0.983 84 K HN 0.410 nan 8.250 nan 0.000 0.475 85 I N 2.022 122.580 120.570 -0.019 0.000 2.336 85 I HA 0.114 4.285 4.170 0.002 0.000 0.292 85 I C 0.766 176.855 176.117 -0.047 0.000 0.991 85 I CA -0.088 61.194 61.300 -0.031 0.000 1.227 85 I CB 1.808 39.804 38.000 -0.006 0.000 1.366 85 I HN 0.796 nan 8.210 nan 0.000 0.466 86 A N 6.035 128.811 122.820 -0.073 0.000 1.887 86 A HA 0.192 4.513 4.320 0.002 0.000 0.212 86 A C 0.973 178.503 177.584 -0.090 0.000 1.198 86 A CA 1.139 53.130 52.037 -0.076 0.000 0.628 86 A CB 0.313 19.259 19.000 -0.090 0.000 0.847 86 A HN 0.550 nan 8.150 nan 0.000 0.449 87 K N -0.399 119.937 120.400 -0.106 0.000 2.502 87 K HA 0.551 4.873 4.320 0.002 0.000 0.257 87 K C -2.048 174.444 176.600 -0.179 0.000 0.938 87 K CA -0.421 55.741 56.287 -0.208 0.000 0.819 87 K CB 2.285 34.593 32.500 -0.320 0.000 1.333 87 K HN -0.026 nan 8.250 nan 0.000 0.434 88 V N 4.187 123.946 119.914 -0.258 0.000 2.357 88 V HA 0.455 4.576 4.120 0.002 0.000 0.284 88 V C -0.716 175.256 176.094 -0.204 0.000 1.018 88 V CA -0.691 61.551 62.300 -0.097 0.000 0.841 88 V CB 0.691 32.486 31.823 -0.047 0.000 0.991 88 V HN 0.508 nan 8.190 nan 0.000 0.437 89 F N 3.870 123.890 119.950 0.116 0.000 2.293 89 F HA 0.441 4.968 4.527 0.002 0.000 0.370 89 F C 0.527 176.375 175.800 0.079 0.000 1.090 89 F CA -0.538 57.535 58.000 0.122 0.000 1.133 89 F CB 1.049 40.167 39.000 0.197 0.000 1.360 89 F HN 0.337 nan 8.300 nan 0.000 0.489 90 K N 2.839 123.343 120.400 0.173 0.000 2.258 90 K HA 0.110 4.432 4.320 0.002 0.000 0.284 90 K C 0.328 177.014 176.600 0.143 0.000 1.051 90 K CA -0.586 55.767 56.287 0.111 0.000 0.923 90 K CB 0.459 33.006 32.500 0.079 0.000 1.046 90 K HN 0.398 nan 8.250 nan 0.000 0.474 91 N N 2.490 121.262 118.700 0.120 0.000 2.365 91 N HA -0.103 4.638 4.740 0.002 0.000 0.265 91 N C 0.664 176.269 175.510 0.159 0.000 1.288 91 N CA 0.476 53.603 53.050 0.128 0.000 0.869 91 N CB 0.799 39.351 38.487 0.108 0.000 1.071 91 N HN 0.721 nan 8.380 nan 0.000 0.480 92 S N 3.204 118.983 115.700 0.130 0.000 2.469 92 S HA -0.097 4.374 4.470 0.002 0.000 0.238 92 S C 1.337 176.003 174.600 0.110 0.000 0.998 92 S CA 0.781 59.051 58.200 0.118 0.000 0.957 92 S CB 0.070 63.323 63.200 0.089 0.000 0.764 92 S HN 0.448 nan 8.310 nan 0.000 0.514 93 K N 0.507 120.974 120.400 0.112 0.000 2.432 93 K HA 0.234 4.555 4.320 0.002 0.000 0.196 93 K C 0.178 176.854 176.600 0.128 0.000 1.038 93 K CA -0.216 56.127 56.287 0.093 0.000 0.986 93 K CB -0.595 31.950 32.500 0.075 0.000 0.782 93 K HN 0.609 nan 8.250 nan 0.000 0.485 94 Y N 1.961 122.285 120.300 0.040 0.000 2.721 94 Y HA 0.020 4.572 4.550 0.003 0.000 0.329 94 Y C -0.142 175.779 175.900 0.036 0.000 1.211 94 Y CA -0.558 57.568 58.100 0.043 0.000 1.512 94 Y CB 0.095 38.589 38.460 0.057 0.000 1.249 94 Y HN -0.027 nan 8.280 nan 0.000 0.549 95 N N 3.771 122.190 118.700 -0.468 0.000 2.511 95 N HA 0.075 4.817 4.740 0.002 0.000 0.249 95 N C 0.229 175.261 175.510 -0.796 0.000 0.971 95 N CA 0.251 53.020 53.050 -0.467 0.000 0.938 95 N CB 1.185 39.551 38.487 -0.201 0.000 1.131 95 N HN 0.748 nan 8.380 nan 0.000 0.505 96 S N 2.983 118.172 115.700 -0.851 0.000 2.481 96 S HA -0.070 4.401 4.470 0.002 0.000 0.231 96 S C 1.655 176.121 174.600 -0.223 0.000 0.996 96 S CA 0.331 58.178 58.200 -0.589 0.000 0.942 96 S CB 0.024 63.067 63.200 -0.261 0.000 0.768 96 S HN 0.415 nan 8.310 nan 0.000 0.520 97 L N 2.390 123.502 121.223 -0.186 0.000 2.095 97 L HA 0.072 4.413 4.340 0.002 0.000 0.204 97 L C 2.865 179.684 176.870 -0.085 0.000 1.080 97 L CA 2.010 56.790 54.840 -0.100 0.000 0.759 97 L CB -1.094 40.917 42.059 -0.080 0.000 0.914 97 L HN 0.673 nan 8.230 nan 0.000 0.439 98 T N -4.410 110.081 114.554 -0.104 0.000 3.060 98 T HA 0.167 4.519 4.350 0.002 0.000 0.249 98 T C 1.081 175.754 174.700 -0.045 0.000 1.079 98 T CA -0.091 61.970 62.100 -0.065 0.000 1.013 98 T CB -0.138 68.698 68.868 -0.054 0.000 0.975 98 T HN 0.171 nan 8.240 nan 0.000 0.518 99 I N 1.190 121.723 120.570 -0.062 0.000 6.250 99 I HA -0.236 3.936 4.170 0.002 0.000 0.126 99 I C 0.140 176.326 176.117 0.115 0.000 1.820 99 I CA 0.151 61.488 61.300 0.061 0.000 2.062 99 I CB -2.242 35.784 38.000 0.043 0.000 3.453 99 I HN 0.541 nan 8.210 nan 0.000 0.177 100 N N 2.345 121.076 118.700 0.052 0.000 2.487 100 N HA 0.228 4.969 4.740 0.002 0.000 0.292 100 N C 0.411 176.032 175.510 0.185 0.000 1.108 100 N CA -0.408 52.692 53.050 0.084 0.000 0.956 100 N CB 0.630 39.132 38.487 0.025 0.000 1.176 100 N HN 0.278 nan 8.380 nan 0.000 0.484 101 N N 1.861 120.659 118.700 0.163 0.000 2.738 101 N HA -0.196 4.546 4.740 0.002 0.000 0.249 101 N C -1.267 174.399 175.510 0.261 0.000 1.047 101 N CA 0.631 53.785 53.050 0.173 0.000 0.707 101 N CB -0.991 37.587 38.487 0.152 0.000 0.937 101 N HN 0.667 nan 8.380 nan 0.000 0.545 102 D N 1.295 121.829 120.400 0.224 0.000 2.551 102 D HA 0.374 5.015 4.640 0.002 0.000 0.223 102 D C 0.004 176.296 176.300 -0.014 0.000 1.144 102 D CA 0.070 54.136 54.000 0.109 0.000 1.025 102 D CB -0.208 40.716 40.800 0.206 0.000 1.085 102 D HN 0.491 nan 8.370 nan 0.000 0.506 103 I N 0.979 121.513 120.570 -0.060 0.000 2.656 103 I HA 0.375 4.546 4.170 0.002 0.000 0.292 103 I C -1.273 174.818 176.117 -0.042 0.000 1.144 103 I CA -0.349 60.929 61.300 -0.037 0.000 1.038 103 I CB 2.178 40.179 38.000 0.002 0.000 1.244 103 I HN -0.065 nan 8.210 nan 0.000 0.420 104 T N 7.316 121.864 114.554 -0.011 0.000 2.921 104 T HA 0.520 4.871 4.350 0.002 0.000 0.297 104 T C -0.855 173.919 174.700 0.123 0.000 1.013 104 T CA -0.392 61.738 62.100 0.050 0.000 0.990 104 T CB 1.595 70.468 68.868 0.008 0.000 1.023 104 T HN 0.349 nan 8.240 nan 0.000 0.447 105 L N 3.730 125.093 121.223 0.233 0.000 2.322 105 L HA 0.645 4.987 4.340 0.002 0.000 0.279 105 L C -0.810 176.354 176.870 0.491 0.000 1.036 105 L CA -0.881 54.164 54.840 0.342 0.000 0.807 105 L CB 1.168 43.402 42.059 0.292 0.000 1.226 105 L HN 0.398 nan 8.230 nan 0.000 0.433 106 L N 3.418 124.896 121.223 0.425 0.000 2.349 106 L HA 0.448 4.790 4.340 0.002 0.000 0.278 106 L C -0.512 176.425 176.870 0.112 0.000 0.996 106 L CA -0.790 54.211 54.840 0.268 0.000 0.825 106 L CB 1.812 43.955 42.059 0.140 0.000 1.243 106 L HN 0.393 nan 8.230 nan 0.000 0.412 107 K N 4.376 124.689 120.400 -0.144 0.000 2.234 107 K HA 0.506 4.828 4.320 0.002 0.000 0.277 107 K C -0.920 175.472 176.600 -0.347 0.000 1.038 107 K CA -0.169 55.681 56.287 -0.728 0.000 0.888 107 K CB 0.670 32.709 32.500 -0.768 0.000 1.091 107 K HN 0.487 nan 8.250 nan 0.000 0.467 108 L N 4.063 125.091 121.223 -0.326 0.000 2.380 108 L HA 0.151 4.492 4.340 0.002 0.000 0.273 108 L C 1.331 178.105 176.870 -0.160 0.000 1.138 108 L CA -0.282 54.458 54.840 -0.167 0.000 0.832 108 L CB 1.318 43.314 42.059 -0.106 0.000 1.124 108 L HN 0.955 nan 8.230 nan 0.000 0.454 109 S N -0.019 115.620 115.700 -0.102 0.000 2.461 109 S HA -0.075 4.397 4.470 0.002 0.000 0.228 109 S C 0.906 175.466 174.600 -0.066 0.000 1.005 109 S CA 0.392 58.543 58.200 -0.082 0.000 0.942 109 S CB 0.007 63.173 63.200 -0.056 0.000 0.776 109 S HN 0.698 nan 8.310 nan 0.000 0.514 110 T N 1.698 116.217 114.554 -0.058 0.000 2.864 110 T HA 0.674 5.026 4.350 0.002 0.000 0.310 110 T C -0.200 174.474 174.700 -0.044 0.000 1.040 110 T CA -0.459 61.616 62.100 -0.042 0.000 0.977 110 T CB 0.705 69.558 68.868 -0.024 0.000 0.976 110 T HN 0.501 nan 8.240 nan 0.000 0.459 111 A N 4.041 126.829 122.820 -0.054 0.000 2.531 111 A HA 0.628 4.949 4.320 0.002 0.000 0.236 111 A C 0.991 178.555 177.584 -0.033 0.000 1.062 111 A CA 0.020 52.020 52.037 -0.062 0.000 0.760 111 A CB -0.247 18.703 19.000 -0.084 0.000 0.995 111 A HN 1.270 nan 8.150 nan 0.000 0.501 112 A N 1.982 124.793 122.820 -0.014 0.000 2.407 112 A HA 0.512 4.833 4.320 0.002 0.000 0.248 112 A C 0.689 178.288 177.584 0.025 0.000 1.082 112 A CA 0.327 52.405 52.037 0.068 0.000 0.785 112 A CB 0.205 19.338 19.000 0.222 0.000 1.020 112 A HN 1.284 nan 8.150 nan 0.000 0.489 113 S N 1.702 117.470 115.700 0.113 0.000 2.420 113 S HA 0.551 5.022 4.470 0.002 0.000 0.313 113 S C -0.596 174.182 174.600 0.297 0.000 1.079 113 S CA -0.571 57.693 58.200 0.107 0.000 1.104 113 S CB -0.522 62.723 63.200 0.076 0.000 0.969 113 S HN 0.368 nan 8.310 nan 0.000 0.471 114 F N 3.768 123.743 119.950 0.042 0.000 2.484 114 F HA 0.393 4.921 4.527 0.001 0.000 0.360 114 F C 1.377 177.197 175.800 0.033 0.000 1.101 114 F CA -0.672 57.356 58.000 0.047 0.000 1.251 114 F CB 0.696 39.730 39.000 0.057 0.000 1.132 114 F HN 0.703 nan 8.300 nan 0.000 0.570 115 S N 2.028 117.826 115.700 0.163 0.000 2.973 115 S HA 0.319 4.791 4.470 0.002 0.000 0.317 115 S C 0.491 175.095 174.600 0.007 0.000 1.196 115 S CA -0.791 57.455 58.200 0.075 0.000 0.894 115 S CB 1.576 64.811 63.200 0.058 0.000 1.292 115 S HN 0.500 nan 8.310 nan 0.000 0.614 116 Q N 0.631 120.423 119.800 -0.013 0.000 2.167 116 Q HA -0.035 4.307 4.340 0.002 0.000 0.202 116 Q C 1.714 177.660 176.000 -0.090 0.000 0.970 116 Q CA 1.850 57.623 55.803 -0.051 0.000 0.855 116 Q CB -0.431 28.275 28.738 -0.052 0.000 0.911 116 Q HN 0.920 nan 8.270 nan 0.000 0.438 117 T N -3.653 110.857 114.554 -0.073 0.000 3.086 117 T HA 0.237 4.589 4.350 0.002 0.000 0.250 117 T C 0.321 174.966 174.700 -0.092 0.000 1.074 117 T CA -0.261 61.785 62.100 -0.090 0.000 0.988 117 T CB 0.454 69.294 68.868 -0.047 0.000 0.988 117 T HN -0.125 nan 8.240 nan 0.000 0.530 118 V N 2.425 122.280 119.914 -0.098 0.000 2.488 118 V HA 0.726 4.847 4.120 0.002 0.000 0.293 118 V C -0.507 175.301 176.094 -0.477 0.000 1.027 118 V CA -0.541 61.675 62.300 -0.140 0.000 0.862 118 V CB 1.401 33.252 31.823 0.046 0.000 1.008 118 V HN 0.690 nan 8.190 nan 0.000 0.428 119 S N 3.197 118.501 115.700 -0.659 0.000 2.672 119 S HA 0.938 5.409 4.470 0.002 0.000 0.271 119 S C -0.530 173.760 174.600 -0.516 0.000 1.171 119 S CA -0.374 57.166 58.200 -1.102 0.000 0.817 119 S CB 1.823 64.761 63.200 -0.437 0.000 1.150 119 S HN 1.328 nan 8.310 nan 0.000 0.478 120 A N 0.224 122.906 122.820 -0.229 0.000 2.295 120 A HA 0.815 5.136 4.320 0.002 0.000 0.318 120 A C -0.135 177.515 177.584 0.109 0.000 1.134 120 A CA -0.764 51.347 52.037 0.124 0.000 0.827 120 A CB 1.022 20.166 19.000 0.240 0.000 1.136 120 A HN 1.358 nan 8.150 nan 0.000 0.493 121 V N 1.390 121.232 119.914 -0.121 0.000 2.716 121 V HA 0.407 4.528 4.120 0.002 0.000 0.304 121 V C 0.173 176.071 176.094 -0.327 0.000 1.053 121 V CA -0.642 61.257 62.300 -0.668 0.000 0.984 121 V CB 1.099 32.207 31.823 -1.192 0.000 1.021 121 V HN 1.040 nan 8.190 nan 0.000 0.467 122 C N 5.751 124.859 119.300 -0.319 0.000 2.534 122 C HA 0.505 4.966 4.460 0.002 0.000 0.385 122 C C 0.186 175.084 174.990 -0.154 0.000 1.264 122 C CA -0.704 58.218 59.018 -0.160 0.000 2.342 122 C CB -0.046 27.631 27.740 -0.104 0.000 2.564 122 C HN 0.743 nan 8.230 nan 0.000 0.603 123 L N 4.115 125.285 121.223 -0.089 0.000 2.325 123 L HA 0.500 4.842 4.340 0.002 0.000 0.278 123 L C -1.526 175.331 176.870 -0.021 0.000 1.023 123 L CA -1.094 53.702 54.840 -0.073 0.000 0.811 123 L CB 1.210 43.228 42.059 -0.068 0.000 1.249 123 L HN 0.601 nan 8.230 nan 0.000 0.431 124 P HA 0.258 nan 4.420 nan 0.000 0.277 124 P C -0.778 176.553 177.300 0.051 0.000 1.271 124 P CA -0.521 62.637 63.100 0.097 0.000 0.795 124 P CB 1.094 32.937 31.700 0.238 0.000 1.101 125 S N -0.507 115.222 115.700 0.049 0.000 2.610 125 S HA 0.336 4.807 4.470 0.002 0.000 0.273 125 S C 1.441 176.057 174.600 0.027 0.000 1.274 125 S CA -0.055 58.154 58.200 0.016 0.000 1.023 125 S CB 0.990 64.188 63.200 -0.002 0.000 0.962 125 S HN 0.592 nan 8.310 nan 0.000 0.523 126 A N 1.796 124.623 122.820 0.011 0.000 2.186 126 A HA -0.059 4.262 4.320 0.002 0.000 0.219 126 A C 1.867 179.460 177.584 0.015 0.000 1.159 126 A CA 1.505 53.552 52.037 0.016 0.000 0.680 126 A CB -0.578 18.424 19.000 0.003 0.000 0.787 126 A HN 0.800 nan 8.150 nan 0.000 0.467 127 S N -0.949 114.751 115.700 0.001 0.000 2.557 127 S HA 0.140 4.611 4.470 0.002 0.000 0.223 127 S C -0.269 174.303 174.600 -0.046 0.000 0.969 127 S CA -0.439 57.750 58.200 -0.018 0.000 0.927 127 S CB -0.127 63.057 63.200 -0.026 0.000 0.806 127 S HN 0.305 nan 8.310 nan 0.000 0.489 128 D N 3.069 123.446 120.400 -0.038 0.000 2.424 128 D HA 0.314 4.956 4.640 0.002 0.000 0.244 128 D C -0.621 175.520 176.300 -0.264 0.000 1.134 128 D CA 0.389 54.290 54.000 -0.165 0.000 0.881 128 D CB 1.072 41.823 40.800 -0.081 0.000 1.191 128 D HN 0.418 nan 8.370 nan 0.000 0.445 129 D N 1.260 121.386 120.400 -0.457 0.000 2.280 129 D HA 0.265 4.907 4.640 0.002 0.000 0.236 129 D C -1.335 174.586 176.300 -0.633 0.000 1.082 129 D CA -0.476 53.307 54.000 -0.361 0.000 0.834 129 D CB 0.252 40.925 40.800 -0.212 0.000 1.100 129 D HN 0.064 nan 8.370 nan 0.000 0.486 130 F N 2.905 122.848 119.950 -0.012 0.000 2.532 130 F HA 0.512 5.040 4.527 0.002 0.000 0.365 130 F C 0.615 176.410 175.800 -0.009 0.000 1.112 130 F CA -1.006 56.988 58.000 -0.011 0.000 1.082 130 F CB 1.305 40.297 39.000 -0.015 0.000 1.319 130 F HN 0.412 nan 8.300 nan 0.000 0.457 131 A N 1.994 124.868 122.820 0.090 0.000 2.425 131 A HA 0.638 4.959 4.320 0.002 0.000 0.242 131 A C 0.439 178.061 177.584 0.063 0.000 1.077 131 A CA -0.118 51.952 52.037 0.055 0.000 0.781 131 A CB 0.094 19.106 19.000 0.020 0.000 1.020 131 A HN 0.870 nan 8.150 nan 0.000 0.494 132 A N 0.595 123.441 122.820 0.042 0.000 2.477 132 A HA 0.508 4.829 4.320 0.002 0.000 0.246 132 A C 1.542 179.144 177.584 0.030 0.000 1.078 132 A CA 0.741 52.798 52.037 0.034 0.000 0.770 132 A CB -0.555 18.459 19.000 0.023 0.000 1.011 132 A HN 2.727 nan 8.150 nan 0.000 0.494 133 G N 1.629 110.446 108.800 0.028 0.000 2.232 133 G HA2 -0.200 3.761 3.960 0.002 0.000 0.226 133 G HA3 -0.200 3.761 3.960 0.002 0.000 0.226 133 G C 0.481 175.400 174.900 0.030 0.000 0.996 133 G CA 0.284 45.398 45.100 0.024 0.000 0.626 133 G HN 1.199 nan 8.290 nan 0.000 0.509 134 T N 2.604 117.185 114.554 0.044 0.000 2.888 134 T HA 0.457 4.808 4.350 0.002 0.000 0.301 134 T C 0.472 175.198 174.700 0.043 0.000 1.001 134 T CA 0.976 63.109 62.100 0.056 0.000 1.147 134 T CB 1.181 70.107 68.868 0.097 0.000 0.931 134 T HN 0.248 nan 8.240 nan 0.000 0.541 135 T N 3.976 118.554 114.554 0.041 0.000 2.728 135 T HA 0.390 4.741 4.350 0.002 0.000 0.296 135 T C 0.289 175.008 174.700 0.032 0.000 0.940 135 T CA -0.588 61.530 62.100 0.030 0.000 1.013 135 T CB -0.047 68.839 68.868 0.031 0.000 0.912 135 T HN 0.685 nan 8.240 nan 0.000 0.484 136 C N 2.763 122.067 119.300 0.007 0.000 2.857 136 C HA 0.876 5.337 4.460 0.002 0.000 0.397 136 C C 0.030 175.001 174.990 -0.032 0.000 1.558 136 C CA -0.627 58.384 59.018 -0.012 0.000 1.694 136 C CB 1.512 29.221 27.740 -0.053 0.000 2.120 136 C HN 0.609 nan 8.230 nan 0.000 0.475 137 V N 0.288 120.155 119.914 -0.079 0.000 2.789 137 V HA 0.707 4.829 4.120 0.002 0.000 0.311 137 V C -0.309 175.639 176.094 -0.243 0.000 1.073 137 V CA -0.164 62.042 62.300 -0.156 0.000 0.921 137 V CB 1.922 33.622 31.823 -0.204 0.000 1.009 137 V HN 0.952 nan 8.190 nan 0.000 0.426 138 T N 2.377 116.777 114.554 -0.257 0.000 2.893 138 T HA 0.805 5.156 4.350 0.002 0.000 0.291 138 T C -0.520 173.976 174.700 -0.341 0.000 1.028 138 T CA -0.054 61.893 62.100 -0.254 0.000 0.995 138 T CB 1.618 70.394 68.868 -0.153 0.000 1.051 138 T HN 1.068 nan 8.240 nan 0.000 0.470 139 T N 0.308 114.646 114.554 -0.360 0.000 2.883 139 T HA 0.937 5.289 4.350 0.002 0.000 0.296 139 T C -0.016 174.499 174.700 -0.307 0.000 1.117 139 T CA -0.395 61.450 62.100 -0.425 0.000 1.006 139 T CB 1.684 70.145 68.868 -0.678 0.000 1.191 139 T HN 1.215 nan 8.240 nan 0.000 0.508 140 G N -0.612 107.954 108.800 -0.390 0.000 2.321 140 G HA2 0.351 4.313 3.960 0.002 0.000 0.298 140 G HA3 0.351 4.313 3.960 0.002 0.000 0.298 140 G C -1.400 173.276 174.900 -0.373 0.000 1.385 140 G CA -0.876 44.047 45.100 -0.296 0.000 0.856 140 G HN 0.704 nan 8.290 nan 0.000 0.584 141 W N 1.304 122.464 121.300 -0.234 0.000 3.015 141 W HA 0.413 5.074 4.660 0.002 0.000 0.429 141 W C 1.051 177.421 176.519 -0.247 0.000 0.976 141 W CA -0.196 56.933 57.345 -0.360 0.000 2.086 141 W CB 0.986 30.004 29.460 -0.737 0.000 1.125 141 W HN 0.831 nan 8.180 nan 0.000 0.721 142 G N 0.756 109.598 108.800 0.069 0.000 2.651 142 G HA2 0.321 4.282 3.960 0.002 0.000 0.260 142 G HA3 0.321 4.282 3.960 0.002 0.000 0.260 142 G C -0.018 174.928 174.900 0.077 0.000 1.216 142 G CA -0.697 44.464 45.100 0.102 0.000 0.913 142 G HN 0.006 nan 8.290 nan 0.000 0.535 143 L N 0.053 121.340 121.223 0.108 0.000 2.559 143 L HA 0.013 4.355 4.340 0.002 0.000 0.282 143 L C 2.074 178.991 176.870 0.078 0.000 1.232 143 L CA 0.494 55.399 54.840 0.108 0.000 0.885 143 L CB 0.634 42.793 42.059 0.167 0.000 1.131 143 L HN 0.821 nan 8.230 nan 0.000 0.498 144 T N -0.286 114.304 114.554 0.060 0.000 3.044 144 T HA 0.165 4.517 4.350 0.002 0.000 0.250 144 T C 0.717 175.450 174.700 0.055 0.000 1.081 144 T CA -0.023 62.101 62.100 0.040 0.000 1.040 144 T CB 0.209 69.089 68.868 0.021 0.000 0.962 144 T HN 0.562 nan 8.240 nan 0.000 0.506 145 R N -0.144 120.401 120.500 0.076 0.000 2.522 145 R HA 0.533 4.875 4.340 0.002 0.000 0.283 145 R C -2.006 174.370 176.300 0.126 0.000 1.074 145 R CA -0.775 55.376 56.100 0.085 0.000 0.925 145 R CB 1.859 32.187 30.300 0.046 0.000 1.205 145 R HN 0.294 nan 8.270 nan 0.000 0.436 146 Y N 0.000 120.315 120.300 0.025 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 146 Y CA 0.000 58.117 58.100 0.029 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