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 2qbf_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.605 176.600 0.009 0.000 1.382 9 E CA 0.000 56.405 56.400 0.008 0.000 0.976 9 E CB 0.000 29.703 29.700 0.005 0.000 0.812 10 L N 2.093 123.320 121.223 0.007 0.000 2.264 10 L HA 0.459 4.799 4.340 0.000 0.000 0.289 10 L C -0.526 176.350 176.870 0.010 0.000 1.044 10 L CA -0.312 54.532 54.840 0.008 0.000 0.807 10 L CB 1.339 43.400 42.059 0.005 0.000 1.192 10 L HN 0.240 nan 8.230 nan 0.000 0.425 11 Q N 3.704 123.512 119.800 0.014 0.000 2.368 11 Q HA 0.296 4.636 4.340 0.000 0.000 0.256 11 Q C -0.989 175.022 176.000 0.017 0.000 0.980 11 Q CA -0.313 55.500 55.803 0.017 0.000 0.887 11 Q CB 1.727 30.478 28.738 0.022 0.000 1.221 11 Q HN 0.515 nan 8.270 nan 0.000 0.458 12 E N 2.512 122.721 120.200 0.015 0.000 2.171 12 E HA 0.385 4.735 4.350 0.000 0.000 0.271 12 E C -1.084 175.527 176.600 0.019 0.000 0.916 12 E CA -0.608 55.802 56.400 0.017 0.000 0.774 12 E CB 1.502 31.209 29.700 0.011 0.000 1.128 12 E HN 0.089 nan 8.360 nan 0.000 0.403 13 K N 2.887 123.302 120.400 0.026 0.000 2.507 13 K HA 0.262 4.582 4.320 0.000 0.000 0.251 13 K C -1.574 175.046 176.600 0.034 0.000 0.943 13 K CA -0.612 55.691 56.287 0.026 0.000 0.794 13 K CB 1.105 33.621 32.500 0.026 0.000 1.188 13 K HN 0.334 nan 8.250 nan 0.000 0.428 14 L N 7.920 129.160 121.223 0.030 0.000 2.302 14 L HA 0.251 4.591 4.340 0.000 0.000 0.285 14 L C 0.571 177.465 176.870 0.040 0.000 1.090 14 L CA 0.149 55.011 54.840 0.038 0.000 0.866 14 L CB -0.201 41.874 42.059 0.027 0.000 1.244 14 L HN 0.919 nan 8.230 nan 0.000 0.435 15 I N 4.040 124.641 120.570 0.051 0.000 2.052 15 I HA -0.188 3.982 4.170 0.000 0.000 0.235 15 I C 1.044 177.187 176.117 0.042 0.000 1.046 15 I CA 1.513 62.839 61.300 0.042 0.000 1.308 15 I CB -0.042 37.985 38.000 0.045 0.000 1.031 15 I HN 0.771 nan 8.210 nan 0.000 0.395 16 A N -0.814 122.042 122.820 0.061 0.000 2.601 16 A HA 0.649 4.969 4.320 0.000 0.000 0.291 16 A C -1.539 176.104 177.584 0.099 0.000 1.075 16 A CA -0.368 51.708 52.037 0.065 0.000 0.671 16 A CB 1.721 20.753 19.000 0.052 0.000 1.277 16 A HN -0.065 nan 8.150 nan 0.000 0.417 17 V N 1.365 121.341 119.914 0.103 0.000 2.733 17 V HA 0.620 4.740 4.120 0.000 0.000 0.306 17 V C -1.230 174.963 176.094 0.166 0.000 1.084 17 V CA -0.616 61.771 62.300 0.145 0.000 0.905 17 V CB 1.929 33.821 31.823 0.115 0.000 1.010 17 V HN 1.053 nan 8.190 nan 0.000 0.424 18 N N 4.343 123.163 118.700 0.200 0.000 2.432 18 N HA 0.601 5.341 4.740 0.000 0.000 0.292 18 N C 0.551 176.194 175.510 0.222 0.000 1.193 18 N CA -0.848 52.309 53.050 0.179 0.000 0.878 18 N CB 1.625 40.192 38.487 0.133 0.000 1.252 18 N HN 0.689 nan 8.380 nan 0.000 0.520 19 R N 0.533 121.108 120.500 0.124 0.000 2.043 19 R HA 0.240 4.580 4.340 0.000 0.000 0.221 19 R C -0.573 175.623 176.300 -0.174 0.000 1.196 19 R CA 0.576 56.615 56.100 -0.101 0.000 0.949 19 R CB -0.041 30.187 30.300 -0.120 0.000 0.838 19 R HN 0.358 nan 8.270 nan 0.000 0.446 20 V N -0.119 119.748 119.914 -0.079 0.000 3.547 20 V HA -0.213 3.907 4.120 0.000 0.000 0.507 20 V C -0.750 175.287 176.094 -0.095 0.000 0.682 20 V CA 0.928 63.197 62.300 -0.053 0.000 2.059 20 V CB -0.636 31.180 31.823 -0.013 0.000 2.485 20 V HN 0.768 nan 8.190 nan 0.000 0.509 21 S N 3.788 119.452 115.700 -0.060 0.000 2.638 21 S HA 0.898 5.368 4.470 0.000 0.000 0.274 21 S C -1.105 173.454 174.600 -0.069 0.000 1.157 21 S CA -0.062 58.093 58.200 -0.075 0.000 0.826 21 S CB 2.535 65.702 63.200 -0.055 0.000 1.139 21 S HN 1.419 nan 8.310 nan 0.000 0.474 22 K N 1.736 122.077 120.400 -0.098 0.000 2.687 22 K HA 0.318 4.638 4.320 0.000 0.000 0.249 22 K C -0.915 175.622 176.600 -0.105 0.000 0.994 22 K CA -0.319 55.917 56.287 -0.085 0.000 0.913 22 K CB 1.609 34.062 32.500 -0.079 0.000 1.202 22 K HN 0.777 nan 8.250 nan 0.000 0.460 23 T N 2.491 116.998 114.554 -0.078 0.000 2.884 23 T HA 0.421 4.771 4.350 0.000 0.000 0.298 23 T C -0.001 174.658 174.700 -0.069 0.000 0.998 23 T CA -0.115 61.939 62.100 -0.077 0.000 1.124 23 T CB 0.496 69.333 68.868 -0.051 0.000 0.931 23 T HN 0.459 nan 8.240 nan 0.000 0.531 24 V N 2.690 122.559 119.914 -0.075 0.000 3.156 24 V HA 0.593 4.713 4.120 0.000 0.000 0.310 24 V C 1.324 177.389 176.094 -0.049 0.000 1.234 24 V CA -0.641 61.623 62.300 -0.060 0.000 1.065 24 V CB 1.516 33.297 31.823 -0.070 0.000 1.088 24 V HN 0.898 nan 8.190 nan 0.000 0.451 25 K N 0.962 121.339 120.400 -0.039 0.000 2.107 25 K HA -0.103 4.217 4.320 0.000 0.000 0.211 25 K C 1.755 178.336 176.600 -0.031 0.000 1.049 25 K CA 2.595 58.864 56.287 -0.030 0.000 0.927 25 K CB -1.291 31.195 32.500 -0.024 0.000 0.714 25 K HN 1.018 nan 8.250 nan 0.000 0.452 26 G N -0.086 108.690 108.800 -0.039 0.000 2.414 26 G HA2 0.231 4.191 3.960 0.000 0.000 0.215 26 G HA3 0.231 4.191 3.960 0.000 0.000 0.215 26 G C 0.794 175.670 174.900 -0.040 0.000 1.188 26 G CA 0.771 45.849 45.100 -0.037 0.000 0.783 26 G HN 0.727 nan 8.290 nan 0.000 0.537 27 G N -0.749 108.013 108.800 -0.063 0.000 2.539 27 G HA2 0.423 4.383 3.960 0.000 0.000 0.138 27 G HA3 0.423 4.383 3.960 0.000 0.000 0.138 27 G C -1.051 173.787 174.900 -0.103 0.000 1.148 27 G CA -0.299 44.764 45.100 -0.063 0.000 1.057 27 G HN 0.670 nan 8.290 nan 0.000 0.511 28 R N -0.282 120.141 120.500 -0.129 0.000 2.428 28 R HA 0.786 5.126 4.340 0.000 0.000 0.294 28 R C -0.724 175.323 176.300 -0.423 0.000 1.000 28 R CA -0.663 55.327 56.100 -0.183 0.000 0.960 28 R CB 1.829 32.072 30.300 -0.095 0.000 1.076 28 R HN 0.301 nan 8.270 nan 0.000 0.475 29 I N 4.921 125.243 120.570 -0.413 0.000 2.371 29 I HA 0.242 4.412 4.170 0.000 0.000 0.282 29 I C -0.341 175.478 176.117 -0.497 0.000 1.031 29 I CA -0.983 59.956 61.300 -0.603 0.000 1.180 29 I CB 0.513 38.318 38.000 -0.326 0.000 1.336 29 I HN 0.591 nan 8.210 nan 0.000 0.467 30 F N 4.458 124.353 119.950 -0.092 0.000 2.532 30 F HA 0.475 5.002 4.527 0.000 0.000 0.323 30 F C 0.966 176.635 175.800 -0.219 0.000 1.234 30 F CA -0.042 57.851 58.000 -0.178 0.000 1.323 30 F CB 0.011 38.910 39.000 -0.169 0.000 1.183 30 F HN 0.396 nan 8.300 nan 0.000 0.589 31 S N -0.949 114.614 115.700 -0.229 0.000 2.660 31 S HA 0.699 5.169 4.470 0.000 0.000 0.264 31 S C -2.123 172.075 174.600 -0.670 0.000 1.131 31 S CA -0.894 57.158 58.200 -0.246 0.000 0.846 31 S CB 0.385 63.524 63.200 -0.102 0.000 1.151 31 S HN 0.465 nan 8.310 nan 0.000 0.486 32 F N 0.744 120.723 119.950 0.049 0.000 2.654 32 F HA 0.598 5.125 4.527 0.000 0.000 0.308 32 F C -0.235 175.571 175.800 0.011 0.000 1.108 32 F CA -0.313 57.710 58.000 0.039 0.000 0.957 32 F CB 2.381 41.399 39.000 0.031 0.000 1.309 32 F HN 0.578 nan 8.300 nan 0.000 0.446 33 T N -0.202 114.498 114.554 0.243 0.000 2.937 33 T HA 0.862 5.212 4.350 0.000 0.000 0.297 33 T C -1.114 173.727 174.700 0.236 0.000 0.991 33 T CA -0.771 61.417 62.100 0.147 0.000 0.990 33 T CB 1.537 70.552 68.868 0.244 0.000 0.991 33 T HN 0.927 nan 8.240 nan 0.000 0.440 34 A N 3.351 126.269 122.820 0.163 0.000 2.318 34 A HA 0.775 5.095 4.320 0.000 0.000 0.317 34 A C -0.778 176.983 177.584 0.296 0.000 1.159 34 A CA -0.869 51.283 52.037 0.192 0.000 0.799 34 A CB 1.124 20.181 19.000 0.094 0.000 1.194 34 A HN 0.947 nan 8.150 nan 0.000 0.479 35 L N 3.471 124.866 121.223 0.286 0.000 2.272 35 L HA 0.761 5.101 4.340 0.000 0.000 0.289 35 L C 0.351 177.326 176.870 0.175 0.000 1.032 35 L CA 0.573 55.580 54.840 0.278 0.000 0.810 35 L CB 1.343 43.498 42.059 0.160 0.000 1.205 35 L HN 0.885 nan 8.230 nan 0.000 0.422 36 T N 2.289 116.948 114.554 0.175 0.000 2.865 36 T HA 0.868 5.218 4.350 0.000 0.000 0.294 36 T C -0.493 174.292 174.700 0.142 0.000 1.119 36 T CA -0.228 61.944 62.100 0.120 0.000 1.007 36 T CB 1.517 70.431 68.868 0.078 0.000 1.225 36 T HN 0.766 nan 8.240 nan 0.000 0.515 37 V N -1.846 118.131 119.914 0.105 0.000 3.102 37 V HA 0.970 5.090 4.120 0.000 0.000 0.312 37 V C -1.223 174.910 176.094 0.065 0.000 1.135 37 V CA -1.050 61.318 62.300 0.113 0.000 1.022 37 V CB 1.735 33.621 31.823 0.104 0.000 1.056 37 V HN 0.942 nan 8.190 nan 0.000 0.436 38 V N 1.153 121.102 119.914 0.058 0.000 2.612 38 V HA 0.861 4.981 4.120 0.000 0.000 0.301 38 V C 0.397 176.509 176.094 0.030 0.000 1.059 38 V CA 0.382 62.702 62.300 0.034 0.000 0.886 38 V CB 1.547 33.381 31.823 0.019 0.000 1.007 38 V HN 1.434 nan 8.190 nan 0.000 0.426 39 G N 1.983 110.797 108.800 0.024 0.000 2.542 39 G HA2 0.561 4.521 3.960 0.000 0.000 0.311 39 G HA3 0.561 4.521 3.960 0.000 0.000 0.311 39 G C 0.052 174.960 174.900 0.014 0.000 1.298 39 G CA -0.368 44.743 45.100 0.018 0.000 0.973 39 G HN 0.713 nan 8.290 nan 0.000 0.487 40 D N 0.250 120.655 120.400 0.010 0.000 2.328 40 D HA 0.130 4.770 4.640 0.000 0.000 0.226 40 D C 1.639 177.947 176.300 0.013 0.000 1.066 40 D CA 0.540 54.545 54.000 0.009 0.000 0.861 40 D CB -0.064 40.739 40.800 0.005 0.000 0.912 40 D HN 1.125 nan 8.370 nan 0.000 0.521 41 G N 0.673 109.483 108.800 0.017 0.000 2.245 41 G HA2 -0.416 3.544 3.960 0.000 0.000 0.264 41 G HA3 -0.416 3.544 3.960 0.000 0.000 0.264 41 G C 0.928 175.838 174.900 0.016 0.000 0.985 41 G CA 0.618 45.738 45.100 0.033 0.000 0.625 41 G HN 0.533 nan 8.290 nan 0.000 0.536 42 N N 0.514 119.212 118.700 -0.003 0.000 2.476 42 N HA 0.270 5.010 4.740 0.000 0.000 0.234 42 N C 1.800 177.284 175.510 -0.043 0.000 1.035 42 N CA 1.568 54.606 53.050 -0.020 0.000 1.194 42 N CB -0.159 38.322 38.487 -0.009 0.000 1.542 42 N HN 0.586 nan 8.380 nan 0.000 0.628 43 G N 0.390 109.172 108.800 -0.030 0.000 4.299 43 G HA2 0.341 4.301 3.960 0.000 0.000 0.290 43 G HA3 0.341 4.301 3.960 0.000 0.000 0.290 43 G C -0.458 174.428 174.900 -0.024 0.000 1.019 43 G CA -0.259 44.819 45.100 -0.036 0.000 0.790 43 G HN 0.169 nan 8.290 nan 0.000 0.452 44 R N 0.222 120.713 120.500 -0.014 0.000 2.480 44 R HA 0.650 4.990 4.340 0.000 0.000 0.306 44 R C -0.767 175.535 176.300 0.004 0.000 0.958 44 R CA -0.503 55.595 56.100 -0.004 0.000 0.861 44 R CB 2.710 33.011 30.300 0.000 0.000 1.171 44 R HN 0.074 nan 8.270 nan 0.000 0.445 45 V N -0.384 119.538 119.914 0.013 0.000 3.126 45 V HA 0.974 5.095 4.120 0.000 0.000 0.314 45 V C 0.118 176.246 176.094 0.056 0.000 1.138 45 V CA -1.159 61.159 62.300 0.030 0.000 1.034 45 V CB 2.240 34.077 31.823 0.024 0.000 1.075 45 V HN 0.877 nan 8.190 nan 0.000 0.442 46 G N 1.488 110.340 108.800 0.086 0.000 1.985 46 G HA2 0.503 4.463 3.960 0.000 0.000 0.303 46 G HA3 0.503 4.463 3.960 0.000 0.000 0.303 46 G C -1.148 173.830 174.900 0.130 0.000 1.730 46 G CA -0.594 44.569 45.100 0.105 0.000 1.057 46 G HN 1.044 nan 8.290 nan 0.000 0.515 47 F N 1.931 121.876 119.950 -0.008 0.000 2.382 47 F HA 0.870 5.397 4.527 0.000 0.000 0.331 47 F C 0.376 176.190 175.800 0.023 0.000 1.121 47 F CA -1.586 56.415 58.000 0.002 0.000 1.183 47 F CB 1.652 40.642 39.000 -0.016 0.000 1.207 47 F HN 0.522 nan 8.300 nan 0.000 0.555 48 G N 1.858 110.570 108.800 -0.148 0.000 2.591 48 G HA2 0.497 4.457 3.960 0.000 0.000 0.306 48 G HA3 0.497 4.457 3.960 0.000 0.000 0.306 48 G C -2.713 172.207 174.900 0.034 0.000 1.334 48 G CA -0.753 44.221 45.100 -0.211 0.000 0.981 48 G HN 0.864 nan 8.290 nan 0.000 0.491 49 Y N 1.090 121.306 120.300 -0.141 0.000 2.329 49 Y HA 0.686 5.236 4.550 0.000 0.000 0.328 49 Y C 0.014 175.902 175.900 -0.020 0.000 0.992 49 Y CA -1.077 57.011 58.100 -0.020 0.000 1.151 49 Y CB 1.891 40.375 38.460 0.040 0.000 1.150 49 Y HN 0.828 nan 8.280 nan 0.000 0.450 50 G N 5.721 114.306 108.800 -0.358 0.000 2.612 50 G HA2 0.617 4.577 3.960 0.000 0.000 0.298 50 G HA3 0.617 4.577 3.960 0.000 0.000 0.298 50 G C -1.964 172.713 174.900 -0.372 0.000 1.336 50 G CA -1.264 43.626 45.100 -0.349 0.000 0.953 50 G HN 0.591 nan 8.290 nan 0.000 0.482 51 K N -0.443 119.794 120.400 -0.273 0.000 2.375 51 K HA 0.887 5.207 4.320 0.000 0.000 0.249 51 K C -0.994 175.579 176.600 -0.045 0.000 0.942 51 K CA -0.984 55.215 56.287 -0.148 0.000 0.806 51 K CB 2.759 35.158 32.500 -0.167 0.000 1.227 51 K HN 1.052 nan 8.250 nan 0.000 0.430 52 A N 1.344 124.187 122.820 0.038 0.000 2.612 52 A HA 0.378 4.698 4.320 0.000 0.000 0.293 52 A C 0.132 177.810 177.584 0.157 0.000 1.075 52 A CA -0.889 51.187 52.037 0.065 0.000 0.680 52 A CB 1.787 20.813 19.000 0.043 0.000 1.279 52 A HN 0.886 nan 8.150 nan 0.000 0.411 53 R N -0.233 120.350 120.500 0.138 0.000 2.249 53 R HA -0.067 4.273 4.340 0.000 0.000 0.230 53 R C -0.142 176.350 176.300 0.320 0.000 1.121 53 R CA 1.488 57.710 56.100 0.203 0.000 0.997 53 R CB 0.108 30.496 30.300 0.147 0.000 0.867 53 R HN 0.761 nan 8.270 nan 0.000 0.465 54 E N -1.367 118.967 120.200 0.223 0.000 2.212 54 E HA 0.095 4.446 4.350 0.000 0.000 0.268 54 E C 0.907 177.482 176.600 -0.042 0.000 0.902 54 E CA -0.564 55.900 56.400 0.107 0.000 0.779 54 E CB 2.251 31.964 29.700 0.021 0.000 1.172 54 E HN -0.172 nan 8.360 nan 0.000 0.409 55 V N 3.653 123.288 119.914 -0.466 0.000 2.287 55 V HA -0.175 3.945 4.120 0.000 0.000 0.248 55 V C -0.984 174.969 176.094 -0.235 0.000 1.053 55 V CA 1.804 63.729 62.300 -0.625 0.000 1.027 55 V CB -1.455 29.874 31.823 -0.823 0.000 0.646 55 V HN 0.719 nan 8.190 nan 0.000 0.447 56 P HA -0.105 nan 4.420 nan 0.000 0.214 56 P C 1.792 179.060 177.300 -0.053 0.000 1.162 56 P CA 2.123 65.167 63.100 -0.093 0.000 0.871 56 P CB -0.083 31.568 31.700 -0.081 0.000 0.783 57 A N 0.954 123.751 122.820 -0.038 0.000 1.927 57 A HA -0.210 4.110 4.320 0.000 0.000 0.220 57 A C 2.559 180.134 177.584 -0.015 0.000 1.185 57 A CA 2.828 54.855 52.037 -0.017 0.000 0.639 57 A CB -1.674 17.326 19.000 0.001 0.000 0.820 57 A HN 0.276 nan 8.150 nan 0.000 0.451 58 A N -0.066 122.750 122.820 -0.007 0.000 1.877 58 A HA -0.098 4.222 4.320 0.000 0.000 0.216 58 A C 2.137 179.708 177.584 -0.022 0.000 1.186 58 A CA 1.569 53.599 52.037 -0.010 0.000 0.620 58 A CB -0.654 18.365 19.000 0.032 0.000 0.822 58 A HN 0.547 nan 8.150 nan 0.000 0.443 59 I N -0.961 119.600 120.570 -0.016 0.000 2.127 59 I HA -0.311 3.859 4.170 0.000 0.000 0.241 59 I C 2.783 178.892 176.117 -0.013 0.000 1.075 59 I CA 1.957 63.252 61.300 -0.008 0.000 1.334 59 I CB -0.578 37.414 38.000 -0.013 0.000 1.040 59 I HN 0.384 nan 8.210 nan 0.000 0.405 60 Q N 1.945 121.733 119.800 -0.019 0.000 2.077 60 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 60 Q C 2.069 178.055 176.000 -0.022 0.000 0.989 60 Q CA 2.318 58.109 55.803 -0.019 0.000 0.853 60 Q CB -0.243 28.483 28.738 -0.020 0.000 0.907 60 Q HN 0.617 nan 8.270 nan 0.000 0.418 61 K N -1.442 118.941 120.400 -0.028 0.000 2.288 61 K HA 0.100 4.420 4.320 0.000 0.000 0.201 61 K C 1.885 178.457 176.600 -0.045 0.000 1.048 61 K CA 1.048 57.313 56.287 -0.036 0.000 0.956 61 K CB -0.201 32.274 32.500 -0.042 0.000 0.746 61 K HN 0.153 nan 8.250 nan 0.000 0.461 62 A N 1.692 124.488 122.820 -0.041 0.000 1.929 62 A HA 0.002 4.322 4.320 0.000 0.000 0.216 62 A C 2.216 179.786 177.584 -0.023 0.000 1.176 62 A CA 1.068 53.084 52.037 -0.035 0.000 0.628 62 A CB -0.351 18.646 19.000 -0.004 0.000 0.816 62 A HN 0.226 nan 8.150 nan 0.000 0.444 63 M N -0.504 119.088 119.600 -0.014 0.000 2.175 63 M HA -0.110 4.370 4.480 0.000 0.000 0.264 63 M C 1.998 178.283 176.300 -0.025 0.000 1.063 63 M CA 1.846 57.139 55.300 -0.011 0.000 1.119 63 M CB -1.124 31.472 32.600 -0.005 0.000 1.377 63 M HN 0.627 nan 8.290 nan 0.000 0.415 64 E N 1.428 121.610 120.200 -0.029 0.000 2.038 64 E HA -0.178 4.172 4.350 0.000 0.000 0.195 64 E C 1.854 178.427 176.600 -0.045 0.000 1.000 64 E CA 1.858 58.238 56.400 -0.032 0.000 0.803 64 E CB -0.187 29.494 29.700 -0.031 0.000 0.750 64 E HN 0.387 nan 8.360 nan 0.000 0.448 65 K N -0.013 120.351 120.400 -0.059 0.000 2.063 65 K HA -0.138 4.182 4.320 0.000 0.000 0.208 65 K C 2.208 178.742 176.600 -0.110 0.000 1.048 65 K CA 1.171 57.407 56.287 -0.085 0.000 0.928 65 K CB -0.337 32.102 32.500 -0.102 0.000 0.713 65 K HN 0.263 nan 8.250 nan 0.000 0.442 66 A N 1.851 124.609 122.820 -0.102 0.000 1.865 66 A HA -0.217 4.103 4.320 0.000 0.000 0.217 66 A C 2.122 179.669 177.584 -0.062 0.000 1.191 66 A CA 1.539 53.514 52.037 -0.102 0.000 0.623 66 A CB -0.498 18.475 19.000 -0.045 0.000 0.826 66 A HN 0.250 nan 8.150 nan 0.000 0.444 67 R N -0.850 119.626 120.500 -0.040 0.000 2.091 67 R HA -0.055 4.285 4.340 0.000 0.000 0.238 67 R C 0.271 176.553 176.300 -0.031 0.000 1.136 67 R CA 0.764 56.849 56.100 -0.026 0.000 0.959 67 R CB -0.299 29.989 30.300 -0.020 0.000 0.856 67 R HN 0.234 nan 8.270 nan 0.000 0.437 68 R N 2.655 123.131 120.500 -0.041 0.000 2.404 68 R HA 0.010 4.350 4.340 0.000 0.000 0.315 68 R C -0.494 175.778 176.300 -0.046 0.000 1.032 68 R CA 0.103 56.179 56.100 -0.039 0.000 0.992 68 R CB -0.597 29.677 30.300 -0.043 0.000 0.959 68 R HN 0.302 nan 8.270 nan 0.000 0.428 69 N N 1.646 120.329 118.700 -0.029 0.000 2.407 69 N HA -0.178 4.562 4.740 0.000 0.000 0.284 69 N C -0.481 175.018 175.510 -0.018 0.000 1.508 69 N CA 0.814 53.851 53.050 -0.022 0.000 0.779 69 N CB -0.422 38.049 38.487 -0.027 0.000 0.916 69 N HN 0.535 nan 8.380 nan 0.000 0.474 70 M N 0.742 120.341 119.600 -0.000 0.000 2.655 70 M HA 0.615 5.095 4.480 0.000 0.000 0.271 70 M C 0.152 176.468 176.300 0.026 0.000 1.013 70 M CA -0.937 54.373 55.300 0.016 0.000 0.994 70 M CB 1.293 33.901 32.600 0.012 0.000 1.585 70 M HN 0.455 nan 8.290 nan 0.000 0.569 71 I N 0.463 121.051 120.570 0.030 0.000 2.689 71 I HA 0.348 4.518 4.170 0.000 0.000 0.299 71 I C -1.493 174.630 176.117 0.011 0.000 1.059 71 I CA -0.570 60.745 61.300 0.025 0.000 1.055 71 I CB 2.037 40.056 38.000 0.033 0.000 1.243 71 I HN 0.639 nan 8.210 nan 0.000 0.425 72 N N 5.614 124.317 118.700 0.005 0.000 2.707 72 N HA 0.338 5.078 4.740 0.000 0.000 0.235 72 N C -1.033 174.472 175.510 -0.009 0.000 1.028 72 N CA -0.278 52.770 53.050 -0.002 0.000 0.906 72 N CB 1.400 39.886 38.487 -0.000 0.000 1.131 72 N HN 0.223 nan 8.380 nan 0.000 0.509 73 V N 0.947 120.851 119.914 -0.018 0.000 2.775 73 V HA 0.309 4.429 4.120 0.000 0.000 0.299 73 V C 1.099 177.174 176.094 -0.032 0.000 1.062 73 V CA -0.657 61.625 62.300 -0.030 0.000 1.063 73 V CB 1.337 33.132 31.823 -0.046 0.000 0.994 73 V HN 0.635 nan 8.190 nan 0.000 0.483 74 A N 4.781 127.581 122.820 -0.033 0.000 2.728 74 A HA 0.270 4.590 4.320 0.000 0.000 0.258 74 A C 0.568 178.127 177.584 -0.042 0.000 1.454 74 A CA -0.117 51.904 52.037 -0.027 0.000 1.146 74 A CB -0.922 18.070 19.000 -0.013 0.000 0.985 74 A HN 0.847 nan 8.150 nan 0.000 0.603 75 L N 1.200 122.390 121.223 -0.055 0.000 2.780 75 L HA -0.096 4.244 4.340 0.000 0.000 0.275 75 L C 0.503 177.336 176.870 -0.062 0.000 1.153 75 L CA -0.132 54.664 54.840 -0.073 0.000 0.993 75 L CB -0.200 41.806 42.059 -0.089 0.000 1.319 75 L HN 0.615 nan 8.230 nan 0.000 0.479 76 N N 5.693 124.359 118.700 -0.057 0.000 2.405 76 N HA 0.045 4.785 4.740 0.000 0.000 0.260 76 N C 0.694 176.176 175.510 -0.046 0.000 1.152 76 N CA 0.313 53.340 53.050 -0.039 0.000 0.948 76 N CB 0.377 38.850 38.487 -0.024 0.000 1.111 76 N HN 0.791 nan 8.380 nan 0.000 0.485 77 N N 2.821 121.497 118.700 -0.039 0.000 2.065 77 N HA -0.274 4.467 4.740 0.000 0.000 0.169 77 N C 0.490 175.955 175.510 -0.075 0.000 0.608 77 N CA 2.358 55.387 53.050 -0.036 0.000 1.363 77 N CB -1.497 36.980 38.487 -0.017 0.000 1.390 77 N HN 0.641 nan 8.380 nan 0.000 0.417 78 G N -0.251 108.502 108.800 -0.078 0.000 3.274 78 G HA2 0.309 4.269 3.960 0.000 0.000 0.250 78 G HA3 0.309 4.269 3.960 0.000 0.000 0.250 78 G C 0.350 175.162 174.900 -0.147 0.000 1.024 78 G CA 1.108 46.107 45.100 -0.167 0.000 0.840 78 G HN 0.739 nan 8.290 nan 0.000 0.522 79 T N 0.046 114.546 114.554 -0.090 0.000 2.807 79 T HA 0.651 5.001 4.350 0.000 0.000 0.277 79 T C -0.077 174.568 174.700 -0.092 0.000 1.006 79 T CA -0.621 61.431 62.100 -0.079 0.000 1.006 79 T CB 0.783 69.623 68.868 -0.047 0.000 1.274 79 T HN -0.018 nan 8.240 nan 0.000 0.569 80 L N 1.767 122.929 121.223 -0.102 0.000 2.466 80 L HA 0.400 4.740 4.340 0.000 0.000 0.257 80 L C 1.676 178.486 176.870 -0.100 0.000 1.189 80 L CA -0.479 54.283 54.840 -0.130 0.000 0.813 80 L CB 0.286 42.237 42.059 -0.180 0.000 1.118 80 L HN 0.712 nan 8.230 nan 0.000 0.471 81 Q N -0.191 119.538 119.800 -0.118 0.000 2.096 81 Q HA -0.025 4.315 4.340 0.000 0.000 0.197 81 Q C -0.158 175.874 176.000 0.053 0.000 0.964 81 Q CA 1.170 56.959 55.803 -0.023 0.000 0.838 81 Q CB 0.341 29.095 28.738 0.026 0.000 0.906 81 Q HN 0.686 nan 8.270 nan 0.000 0.444 82 H N -3.798 115.245 119.070 -0.046 0.000 3.003 82 H HA 0.313 4.869 4.556 0.000 0.000 0.327 82 H C -2.958 172.324 175.328 -0.076 0.000 1.353 82 H CA -2.297 53.726 56.048 -0.042 0.000 1.142 82 H CB 0.747 30.497 29.762 -0.019 0.000 1.864 82 H HN -0.186 nan 8.280 nan 0.000 0.529 83 P HA 0.039 nan 4.420 nan 0.000 0.264 83 P C 0.401 177.665 177.300 -0.061 0.000 1.236 83 P CA 0.083 63.112 63.100 -0.119 0.000 0.811 83 P CB 0.565 32.281 31.700 0.028 0.000 0.840 84 V N 1.273 121.038 119.914 -0.248 0.000 3.211 84 V HA 0.609 4.729 4.120 0.000 0.000 0.319 84 V C 0.171 176.205 176.094 -0.101 0.000 1.096 84 V CA -0.952 61.275 62.300 -0.123 0.000 1.029 84 V CB 1.603 33.311 31.823 -0.193 0.000 1.137 84 V HN 0.352 nan 8.190 nan 0.000 0.453 85 K N 0.717 121.136 120.400 0.031 0.000 2.865 85 K HA 0.530 4.850 4.320 0.000 0.000 0.215 85 K C 0.036 176.681 176.600 0.076 0.000 1.120 85 K CA -0.016 56.339 56.287 0.114 0.000 1.037 85 K CB 0.643 33.299 32.500 0.260 0.000 1.233 85 K HN 1.212 nan 8.250 nan 0.000 0.577 86 G N 0.898 109.713 108.800 0.026 0.000 2.616 86 G HA2 0.523 4.483 3.960 0.000 0.000 0.268 86 G HA3 0.523 4.483 3.960 0.000 0.000 0.268 86 G C -0.990 173.940 174.900 0.050 0.000 1.213 86 G CA -0.319 44.795 45.100 0.023 0.000 0.926 86 G HN 0.382 nan 8.290 nan 0.000 0.523 87 V N -0.404 119.543 119.914 0.055 0.000 3.174 87 V HA 0.628 4.748 4.120 0.000 0.000 0.280 87 V C -1.938 174.223 176.094 0.111 0.000 1.554 87 V CA -0.862 61.482 62.300 0.073 0.000 1.016 87 V CB 2.093 33.956 31.823 0.067 0.000 1.197 87 V HN 1.261 nan 8.190 nan 0.000 0.453 88 H N 3.365 122.426 119.070 -0.015 0.000 3.151 88 H HA 0.466 5.022 4.556 0.000 0.000 0.333 88 H C -0.032 175.285 175.328 -0.019 0.000 1.093 88 H CA 0.853 56.888 56.048 -0.023 0.000 1.342 88 H CB 2.221 31.953 29.762 -0.050 0.000 1.983 88 H HN 1.124 nan 8.280 nan 0.000 0.503 89 T N 2.724 117.088 114.554 -0.317 0.000 14.101 89 T HA -0.250 4.100 4.350 0.000 0.000 0.419 89 T C 1.115 175.790 174.700 -0.041 0.000 1.441 89 T CA 1.747 63.769 62.100 -0.130 0.000 2.334 89 T CB -1.511 67.387 68.868 0.049 0.000 2.762 89 T HN 0.852 nan 8.240 nan 0.000 0.292 90 G N 0.668 109.472 108.800 0.007 0.000 3.502 90 G HA2 0.457 4.417 3.960 0.000 0.000 0.267 90 G HA3 0.457 4.417 3.960 0.000 0.000 0.267 90 G C -0.039 174.884 174.900 0.039 0.000 1.090 90 G CA 0.903 46.012 45.100 0.015 0.000 0.795 90 G HN 0.735 nan 8.290 nan 0.000 0.535 91 S N 0.454 116.185 115.700 0.051 0.000 2.448 91 S HA 0.526 4.996 4.470 0.000 0.000 0.320 91 S C 0.014 174.662 174.600 0.080 0.000 1.071 91 S CA -0.720 57.517 58.200 0.062 0.000 1.113 91 S CB 0.491 63.715 63.200 0.041 0.000 0.972 91 S HN 0.351 nan 8.310 nan 0.000 0.465 92 R N 3.230 123.806 120.500 0.127 0.000 2.229 92 R HA 0.575 4.915 4.340 0.000 0.000 0.332 92 R C -1.221 175.184 176.300 0.174 0.000 0.989 92 R CA -0.492 55.711 56.100 0.172 0.000 0.842 92 R CB 1.599 32.035 30.300 0.226 0.000 1.119 92 R HN 0.368 nan 8.270 nan 0.000 0.456 93 V N 4.792 124.763 119.914 0.095 0.000 2.540 93 V HA 0.387 4.507 4.120 0.000 0.000 0.302 93 V C -0.967 175.171 176.094 0.074 0.000 1.035 93 V CA -0.778 61.524 62.300 0.004 0.000 0.873 93 V CB 1.717 33.511 31.823 -0.049 0.000 0.992 93 V HN 0.580 nan 8.190 nan 0.000 0.428 94 F N 6.139 126.011 119.950 -0.130 0.000 2.427 94 F HA 0.775 5.302 4.527 0.000 0.000 0.348 94 F C -0.385 175.366 175.800 -0.081 0.000 1.125 94 F CA -0.552 57.416 58.000 -0.055 0.000 0.989 94 F CB 1.461 40.472 39.000 0.019 0.000 1.165 94 F HN 0.453 nan 8.300 nan 0.000 0.442 95 M N 5.353 124.509 119.600 -0.740 0.000 2.537 95 M HA 0.435 4.915 4.480 0.000 0.000 0.324 95 M C -1.119 174.644 176.300 -0.896 0.000 1.187 95 M CA -0.277 54.637 55.300 -0.643 0.000 0.993 95 M CB 1.814 34.201 32.600 -0.356 0.000 1.666 95 M HN 0.727 nan 8.290 nan 0.000 0.461 96 Q N 4.322 123.800 119.800 -0.536 0.000 2.295 96 Q HA 0.490 4.830 4.340 0.000 0.000 0.268 96 Q C -2.804 173.101 176.000 -0.159 0.000 1.010 96 Q CA -1.825 53.772 55.803 -0.343 0.000 0.856 96 Q CB 2.612 31.217 28.738 -0.221 0.000 1.349 96 Q HN 0.295 nan 8.270 nan 0.000 0.412 97 P HA 0.141 nan 4.420 nan 0.000 0.271 97 P C -1.117 176.167 177.300 -0.028 0.000 1.220 97 P CA 0.281 63.342 63.100 -0.065 0.000 0.768 97 P CB 1.250 32.921 31.700 -0.048 0.000 0.848 98 A N 3.089 125.896 122.820 -0.022 0.000 2.284 98 A HA 0.598 4.918 4.320 0.000 0.000 0.317 98 A C 0.428 178.014 177.584 0.004 0.000 1.120 98 A CA -0.550 51.486 52.037 -0.002 0.000 0.900 98 A CB 0.639 19.639 19.000 0.000 0.000 1.319 98 A HN 0.520 nan 8.150 nan 0.000 0.494 99 S N -1.042 114.664 115.700 0.010 0.000 2.655 99 S HA 0.270 4.740 4.470 0.000 0.000 0.265 99 S C 0.127 174.737 174.600 0.015 0.000 1.240 99 S CA -0.394 57.813 58.200 0.012 0.000 0.986 99 S CB 0.230 63.438 63.200 0.013 0.000 0.985 99 S HN 0.599 nan 8.310 nan 0.000 0.562 100 E N -0.181 120.029 120.200 0.017 0.000 2.392 100 E HA 0.332 4.683 4.350 0.000 0.000 0.264 100 E C 1.165 177.776 176.600 0.018 0.000 1.024 100 E CA 0.836 57.249 56.400 0.022 0.000 0.903 100 E CB 0.349 30.061 29.700 0.020 0.000 0.963 100 E HN 0.971 nan 8.360 nan 0.000 0.432 101 G N 2.654 111.467 108.800 0.020 0.000 2.284 101 G HA2 -0.385 3.575 3.960 0.000 0.000 0.261 101 G HA3 -0.385 3.575 3.960 0.000 0.000 0.261 101 G C 1.190 176.097 174.900 0.012 0.000 0.997 101 G CA 0.765 45.872 45.100 0.012 0.000 0.621 101 G HN 0.601 nan 8.290 nan 0.000 0.534 102 T N 1.096 115.659 114.554 0.015 0.000 2.869 102 T HA 0.292 4.642 4.350 0.000 0.000 0.270 102 T C 2.049 176.756 174.700 0.013 0.000 1.082 102 T CA 2.150 64.258 62.100 0.013 0.000 1.123 102 T CB -0.613 68.263 68.868 0.013 0.000 0.856 102 T HN 2.322 nan 8.240 nan 0.000 0.499 103 G N 0.765 109.575 108.800 0.018 0.000 2.828 103 G HA2 -0.221 3.739 3.960 0.000 0.000 0.463 103 G HA3 -0.221 3.739 3.960 0.000 0.000 0.463 103 G C -0.506 174.406 174.900 0.019 0.000 1.394 103 G CA -0.340 44.770 45.100 0.018 0.000 0.862 103 G HN 0.592 nan 8.290 nan 0.000 0.540 104 I N 0.639 121.219 120.570 0.018 0.000 2.337 104 I HA 0.588 4.758 4.170 0.000 0.000 0.285 104 I C 0.152 176.269 176.117 -0.001 0.000 1.041 104 I CA -1.140 60.166 61.300 0.010 0.000 1.199 104 I CB 0.070 38.081 38.000 0.019 0.000 1.370 104 I HN 0.416 nan 8.210 nan 0.000 0.470 105 I N 8.501 129.068 120.570 -0.006 0.000 2.310 105 I HA 0.580 4.750 4.170 0.000 0.000 0.287 105 I C 0.157 176.263 176.117 -0.018 0.000 1.073 105 I CA -0.010 61.286 61.300 -0.007 0.000 1.216 105 I CB 0.598 38.598 38.000 0.000 0.000 1.415 105 I HN 0.636 nan 8.210 nan 0.000 0.480 106 A N 4.297 127.104 122.820 -0.022 0.000 2.593 106 A HA 0.864 5.184 4.320 0.000 0.000 0.290 106 A C 0.009 177.575 177.584 -0.030 0.000 1.126 106 A CA -0.405 51.611 52.037 -0.035 0.000 0.695 106 A CB 0.827 19.800 19.000 -0.045 0.000 1.290 106 A HN 0.594 nan 8.150 nan 0.000 0.414 107 G N -0.379 108.397 108.800 -0.040 0.000 2.468 107 G HA2 0.444 4.404 3.960 0.000 0.000 0.264 107 G HA3 0.444 4.404 3.960 0.000 0.000 0.264 107 G C 1.076 175.960 174.900 -0.026 0.000 1.460 107 G CA 0.395 45.476 45.100 -0.031 0.000 1.060 107 G HN 1.466 nan 8.290 nan 0.000 0.543 108 G N -0.027 108.760 108.800 -0.021 0.000 2.879 108 G HA2 0.101 4.061 3.960 0.000 0.000 0.200 108 G HA3 0.101 4.061 3.960 0.000 0.000 0.200 108 G C 2.035 176.923 174.900 -0.021 0.000 1.437 108 G CA 2.241 47.332 45.100 -0.015 0.000 0.835 108 G HN 1.147 nan 8.290 nan 0.000 0.640 109 A N -0.640 122.164 122.820 -0.027 0.000 2.032 109 A HA -0.089 4.231 4.320 0.000 0.000 0.221 109 A C 2.454 180.009 177.584 -0.049 0.000 1.165 109 A CA 2.153 54.168 52.037 -0.036 0.000 0.645 109 A CB -0.408 18.560 19.000 -0.053 0.000 0.807 109 A HN 0.393 nan 8.150 nan 0.000 0.453 110 M N -0.249 119.318 119.600 -0.053 0.000 2.073 110 M HA -0.229 4.251 4.480 0.000 0.000 0.258 110 M C 2.422 178.691 176.300 -0.052 0.000 1.070 110 M CA 2.452 57.714 55.300 -0.063 0.000 1.103 110 M CB -0.870 31.691 32.600 -0.066 0.000 1.321 110 M HN 0.764 nan 8.290 nan 0.000 0.405 111 R N 0.085 120.564 120.500 -0.036 0.000 2.055 111 R HA 0.099 4.439 4.340 0.000 0.000 0.226 111 R C 2.248 178.540 176.300 -0.014 0.000 1.135 111 R CA 1.351 57.437 56.100 -0.023 0.000 0.959 111 R CB -1.157 29.135 30.300 -0.014 0.000 0.854 111 R HN 0.186 nan 8.270 nan 0.000 0.431 112 A N 1.992 124.806 122.820 -0.009 0.000 1.954 112 A HA -0.257 4.063 4.320 0.000 0.000 0.222 112 A C 2.521 180.107 177.584 0.004 0.000 1.199 112 A CA 2.832 54.870 52.037 0.002 0.000 0.657 112 A CB -1.111 17.892 19.000 0.006 0.000 0.823 112 A HN 0.424 nan 8.150 nan 0.000 0.463 113 V N -2.256 117.652 119.914 -0.010 0.000 2.323 113 V HA -0.145 3.975 4.120 0.000 0.000 0.244 113 V C 2.308 178.393 176.094 -0.015 0.000 1.041 113 V CA 1.831 64.125 62.300 -0.009 0.000 1.025 113 V CB -1.022 30.780 31.823 -0.035 0.000 0.656 113 V HN 0.469 nan 8.190 nan 0.000 0.451 114 L N 0.365 121.572 121.223 -0.028 0.000 2.046 114 L HA -0.157 4.183 4.340 0.000 0.000 0.208 114 L C 2.894 179.757 176.870 -0.011 0.000 1.077 114 L CA 2.377 57.196 54.840 -0.034 0.000 0.747 114 L CB -0.818 41.214 42.059 -0.045 0.000 0.896 114 L HN 0.515 nan 8.230 nan 0.000 0.432 115 E N 0.610 120.816 120.200 0.011 0.000 2.065 115 E HA -0.252 4.098 4.350 0.000 0.000 0.201 115 E C 2.095 178.725 176.600 0.050 0.000 1.016 115 E CA 2.432 58.858 56.400 0.044 0.000 0.818 115 E CB 0.003 29.724 29.700 0.034 0.000 0.749 115 E HN 0.412 nan 8.360 nan 0.000 0.453 116 V N -1.781 118.150 119.914 0.029 0.000 2.871 116 V HA 0.131 4.251 4.120 0.000 0.000 0.256 116 V C 2.174 178.276 176.094 0.013 0.000 1.082 116 V CA 1.272 63.589 62.300 0.028 0.000 1.105 116 V CB -0.376 31.462 31.823 0.025 0.000 0.713 116 V HN 0.331 nan 8.190 nan 0.000 0.473 117 A N 0.484 123.301 122.820 -0.005 0.000 2.121 117 A HA 0.352 4.672 4.320 0.000 0.000 0.218 117 A C 2.245 179.795 177.584 -0.057 0.000 1.154 117 A CA 1.671 53.691 52.037 -0.027 0.000 0.679 117 A CB -0.792 18.184 19.000 -0.041 0.000 0.795 117 A HN 1.665 nan 8.150 nan 0.000 0.458 118 G N -2.339 106.421 108.800 -0.068 0.000 2.231 118 G HA2 -0.179 3.781 3.960 0.000 0.000 0.206 118 G HA3 -0.179 3.781 3.960 0.000 0.000 0.206 118 G C 0.206 174.831 174.900 -0.459 0.000 0.996 118 G CA -0.114 44.885 45.100 -0.169 0.000 0.645 118 G HN 1.045 nan 8.290 nan 0.000 0.498 119 V N 1.621 121.377 119.914 -0.263 0.000 2.529 119 V HA 0.451 4.571 4.120 0.000 0.000 0.292 119 V C 1.353 177.356 176.094 -0.151 0.000 1.028 119 V CA 0.367 62.516 62.300 -0.251 0.000 1.074 119 V CB 0.853 32.602 31.823 -0.122 0.000 0.958 119 V HN 0.329 nan 8.190 nan 0.000 0.481 120 H N 2.015 121.070 119.070 -0.026 0.000 2.695 120 H HA 0.287 4.843 4.556 0.000 0.000 0.267 120 H C 0.052 175.367 175.328 -0.022 0.000 0.973 120 H CA 0.066 56.101 56.048 -0.021 0.000 1.223 120 H CB 0.537 30.289 29.762 -0.016 0.000 1.442 120 H HN 0.557 nan 8.280 nan 0.000 0.478 121 N N 1.486 120.233 118.700 0.078 0.000 2.573 121 N HA 0.378 5.118 4.740 0.000 0.000 0.262 121 N C -0.895 174.612 175.510 -0.006 0.000 1.029 121 N CA -0.168 52.902 53.050 0.034 0.000 0.882 121 N CB 2.758 41.267 38.487 0.037 0.000 1.204 121 N HN -0.010 nan 8.380 nan 0.000 0.519 122 V N -0.926 118.979 119.914 -0.016 0.000 3.077 122 V HA 0.646 4.766 4.120 0.000 0.000 0.299 122 V C -1.313 174.761 176.094 -0.035 0.000 1.276 122 V CA -1.252 61.023 62.300 -0.042 0.000 0.993 122 V CB 1.817 33.596 31.823 -0.074 0.000 1.076 122 V HN 0.225 nan 8.190 nan 0.000 0.434 123 L N 1.312 122.513 121.223 -0.036 0.000 2.384 123 L HA 1.051 5.391 4.340 0.000 0.000 0.261 123 L C 0.105 176.966 176.870 -0.015 0.000 1.024 123 L CA -0.922 53.911 54.840 -0.012 0.000 0.899 123 L CB 0.542 42.612 42.059 0.020 0.000 1.243 123 L HN 1.077 nan 8.230 nan 0.000 0.449 124 A N 1.934 124.727 122.820 -0.045 0.000 2.330 124 A HA 0.971 5.291 4.320 0.000 0.000 0.329 124 A C -0.541 177.023 177.584 -0.035 0.000 1.135 124 A CA -0.662 51.339 52.037 -0.059 0.000 0.817 124 A CB 1.797 20.709 19.000 -0.147 0.000 1.269 124 A HN 0.524 nan 8.150 nan 0.000 0.469 125 K N 0.305 120.679 120.400 -0.043 0.000 2.378 125 K HA 0.724 5.044 4.320 0.000 0.000 0.252 125 K C -1.032 175.292 176.600 -0.460 0.000 0.931 125 K CA 0.008 56.171 56.287 -0.207 0.000 0.794 125 K CB 1.785 34.163 32.500 -0.203 0.000 1.181 125 K HN 1.033 nan 8.250 nan 0.000 0.425 126 A N 5.038 127.633 122.820 -0.375 0.000 2.273 126 A HA 0.666 4.986 4.320 0.000 0.000 0.315 126 A C -1.498 175.952 177.584 -0.223 0.000 1.256 126 A CA -0.654 51.191 52.037 -0.321 0.000 0.851 126 A CB -0.108 18.811 19.000 -0.136 0.000 1.172 126 A HN 0.728 nan 8.150 nan 0.000 0.508 127 Y N 0.143 120.461 120.300 0.030 0.000 2.524 127 Y HA 0.793 5.343 4.550 0.000 0.000 0.347 127 Y C 0.819 176.727 175.900 0.013 0.000 1.005 127 Y CA -0.814 57.296 58.100 0.017 0.000 1.025 127 Y CB 1.581 40.048 38.460 0.012 0.000 1.275 127 Y HN 1.324 nan 8.280 nan 0.000 0.460 128 G N 1.046 109.969 108.800 0.205 0.000 2.472 128 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 128 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 128 G C -0.550 174.393 174.900 0.071 0.000 2.125 128 G CA -0.051 45.116 45.100 0.110 0.000 1.637 128 G HN 0.957 nan 8.290 nan 0.000 0.548 129 S N 1.073 116.812 115.700 0.064 0.000 2.733 129 S HA 0.540 5.010 4.470 0.000 0.000 0.307 129 S C 1.106 175.723 174.600 0.029 0.000 1.127 129 S CA 1.018 59.241 58.200 0.039 0.000 1.097 129 S CB 1.084 64.302 63.200 0.031 0.000 1.003 129 S HN 1.457 nan 8.310 nan 0.000 0.477 130 T N 1.592 116.160 114.554 0.024 0.000 3.163 130 T HA 0.036 4.386 4.350 0.000 0.000 0.260 130 T C 0.579 175.278 174.700 -0.002 0.000 1.156 130 T CA 0.049 62.156 62.100 0.010 0.000 1.072 130 T CB -0.849 68.027 68.868 0.013 0.000 0.937 130 T HN 0.634 nan 8.240 nan 0.000 0.528 131 N N 3.331 122.030 118.700 -0.002 0.000 2.365 131 N HA 0.049 4.789 4.740 0.000 0.000 0.265 131 N C -0.828 174.661 175.510 -0.035 0.000 1.288 131 N CA -1.224 51.818 53.050 -0.013 0.000 0.869 131 N CB 0.898 39.379 38.487 -0.010 0.000 1.071 131 N HN 0.066 nan 8.380 nan 0.000 0.480 132 P HA -0.231 nan 4.420 nan 0.000 0.214 132 P C 1.355 178.595 177.300 -0.100 0.000 1.163 132 P CA 1.497 64.564 63.100 -0.054 0.000 0.889 132 P CB 0.106 31.789 31.700 -0.028 0.000 0.790 133 I N 0.006 120.505 120.570 -0.120 0.000 2.145 133 I HA -0.278 3.892 4.170 0.000 0.000 0.244 133 I C 2.137 178.128 176.117 -0.210 0.000 1.075 133 I CA 1.751 62.937 61.300 -0.191 0.000 1.332 133 I CB -0.692 37.163 38.000 -0.241 0.000 1.033 133 I HN -0.010 nan 8.210 nan 0.000 0.410 134 N N -0.171 118.450 118.700 -0.132 0.000 2.415 134 N HA -0.019 4.721 4.740 0.000 0.000 0.176 134 N C 1.834 177.269 175.510 -0.125 0.000 1.042 134 N CA 0.655 53.645 53.050 -0.101 0.000 0.902 134 N CB -0.029 38.482 38.487 0.040 0.000 0.986 134 N HN 0.163 nan 8.380 nan 0.000 0.447 135 V N 0.884 120.729 119.914 -0.115 0.000 2.261 135 V HA -0.151 3.969 4.120 0.000 0.000 0.246 135 V C 2.394 178.385 176.094 -0.172 0.000 1.047 135 V CA 1.297 63.533 62.300 -0.106 0.000 1.015 135 V CB -0.551 31.224 31.823 -0.080 0.000 0.642 135 V HN 0.114 nan 8.190 nan 0.000 0.446 136 V N 0.194 119.968 119.914 -0.233 0.000 2.255 136 V HA -0.311 3.809 4.120 0.000 0.000 0.247 136 V C 2.587 178.389 176.094 -0.486 0.000 1.051 136 V CA 2.756 64.867 62.300 -0.315 0.000 1.018 136 V CB -0.563 31.063 31.823 -0.328 0.000 0.641 136 V HN 0.528 nan 8.190 nan 0.000 0.445 137 R N -0.525 119.558 120.500 -0.696 0.000 2.127 137 R HA -0.115 4.225 4.340 0.000 0.000 0.238 137 R C 2.224 178.291 176.300 -0.389 0.000 1.134 137 R CA 1.637 57.273 56.100 -0.774 0.000 0.975 137 R CB -0.485 29.270 30.300 -0.907 0.000 0.865 137 R HN 0.667 nan 8.270 nan 0.000 0.447 138 A N -0.374 122.299 122.820 -0.244 0.000 1.872 138 A HA -0.078 4.242 4.320 0.000 0.000 0.214 138 A C 2.103 179.628 177.584 -0.098 0.000 1.187 138 A CA 1.705 53.692 52.037 -0.084 0.000 0.614 138 A CB -0.738 18.250 19.000 -0.020 0.000 0.826 138 A HN 0.377 nan 8.150 nan 0.000 0.442 139 T N 0.757 115.231 114.554 -0.134 0.000 2.635 139 T HA -0.186 4.164 4.350 0.000 0.000 0.267 139 T C 1.809 176.440 174.700 -0.114 0.000 1.040 139 T CA 1.753 63.781 62.100 -0.120 0.000 1.156 139 T CB -0.511 68.281 68.868 -0.127 0.000 0.863 139 T HN 0.401 nan 8.240 nan 0.000 0.430 140 I N 1.400 121.887 120.570 -0.138 0.000 2.127 140 I HA -0.221 3.949 4.170 0.000 0.000 0.241 140 I C 2.714 178.792 176.117 -0.067 0.000 1.075 140 I CA 1.649 62.891 61.300 -0.097 0.000 1.334 140 I CB -0.464 37.475 38.000 -0.102 0.000 1.040 140 I HN 0.348 nan 8.210 nan 0.000 0.405 141 D N 1.017 121.378 120.400 -0.065 0.000 2.158 141 D HA -0.197 4.443 4.640 0.000 0.000 0.197 141 D C 2.049 178.334 176.300 -0.026 0.000 0.995 141 D CA 1.816 55.803 54.000 -0.023 0.000 0.846 141 D CB -0.073 40.730 40.800 0.005 0.000 0.941 141 D HN 0.413 nan 8.370 nan 0.000 0.456 142 G N 1.138 109.911 108.800 -0.047 0.000 2.433 142 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 142 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 142 G C 2.052 176.899 174.900 -0.087 0.000 1.186 142 G CA 0.604 45.667 45.100 -0.061 0.000 0.779 142 G HN 0.333 nan 8.290 nan 0.000 0.543 143 L N 0.181 121.347 121.223 -0.095 0.000 2.081 143 L HA -0.129 4.212 4.340 0.000 0.000 0.212 143 L C 2.761 179.586 176.870 -0.076 0.000 1.080 143 L CA 1.558 56.336 54.840 -0.103 0.000 0.754 143 L CB -0.327 41.681 42.059 -0.086 0.000 0.893 143 L HN 0.330 nan 8.230 nan 0.000 0.433 144 E N -0.119 120.053 120.200 -0.046 0.000 2.150 144 E HA -0.189 4.161 4.350 0.000 0.000 0.193 144 E C 1.954 178.547 176.600 -0.012 0.000 0.985 144 E CA 0.794 57.181 56.400 -0.021 0.000 0.814 144 E CB 0.177 29.875 29.700 -0.004 0.000 0.752 144 E HN 0.463 nan 8.360 nan 0.000 0.466 145 N N 0.812 119.502 118.700 -0.015 0.000 2.106 145 N HA -0.094 4.646 4.740 0.000 0.000 0.188 145 N C 0.909 176.438 175.510 0.031 0.000 1.029 145 N CA 0.912 53.971 53.050 0.015 0.000 0.848 145 N CB -0.376 38.126 38.487 0.026 0.000 1.007 145 N HN 0.330 nan 8.380 nan 0.000 0.423 146 M N 2.102 121.666 119.600 -0.060 0.000 2.261 146 M HA 0.040 4.520 4.480 0.000 0.000 0.350 146 M C -1.013 175.315 176.300 0.046 0.000 1.343 146 M CA 0.183 55.414 55.300 -0.115 0.000 1.003 146 M CB -0.107 32.228 32.600 -0.442 0.000 1.848 146 M HN -0.018 nan 8.290 nan 0.000 0.456 147 N N 2.174 120.997 118.700 0.205 0.000 2.284 147 N HA 0.483 5.223 4.740 0.000 0.000 0.300 147 N C -0.951 174.624 175.510 0.109 0.000 1.047 147 N CA -0.828 52.289 53.050 0.112 0.000 0.821 147 N CB 1.514 40.054 38.487 0.089 0.000 1.337 147 N HN 0.832 nan 8.380 nan 0.000 0.482 148 S N 0.758 116.491 115.700 0.055 0.000 2.569 148 S HA 0.141 4.611 4.470 0.000 0.000 0.274 148 S C -1.286 173.337 174.600 0.039 0.000 1.353 148 S CA -0.631 57.595 58.200 0.043 0.000 1.023 148 S CB 0.579 63.791 63.200 0.020 0.000 0.876 148 S HN 0.600 nan 8.310 nan 0.000 0.540 149 P HA -0.179 nan 4.420 nan 0.000 0.218 149 P C 1.274 178.580 177.300 0.011 0.000 1.149 149 P CA 1.377 64.488 63.100 0.017 0.000 0.817 149 P CB -0.074 31.635 31.700 0.015 0.000 0.785 150 E N -0.148 120.059 120.200 0.011 0.000 2.072 150 E HA -0.173 4.177 4.350 0.000 0.000 0.191 150 E C 2.058 178.663 176.600 0.008 0.000 0.985 150 E CA 0.997 57.401 56.400 0.008 0.000 0.801 150 E CB -1.122 28.582 29.700 0.007 0.000 0.750 150 E HN 0.160 nan 8.360 nan 0.000 0.452 151 M N 1.817 121.424 119.600 0.012 0.000 2.159 151 M HA -0.081 4.399 4.480 0.000 0.000 0.263 151 M C 2.162 178.469 176.300 0.011 0.000 1.063 151 M CA 1.061 56.368 55.300 0.013 0.000 1.110 151 M CB -0.333 32.279 32.600 0.020 0.000 1.374 151 M HN -0.027 nan 8.290 nan 0.000 0.411 152 V N 0.407 120.326 119.914 0.009 0.000 2.295 152 V HA -0.224 3.896 4.120 0.000 0.000 0.246 152 V C 2.564 178.656 176.094 -0.002 0.000 1.049 152 V CA 1.842 64.141 62.300 -0.001 0.000 1.024 152 V CB -1.837 29.979 31.823 -0.011 0.000 0.648 152 V HN 0.610 nan 8.190 nan 0.000 0.447 153 A N -0.132 122.687 122.820 -0.001 0.000 1.969 153 A HA -0.026 4.294 4.320 0.000 0.000 0.218 153 A C 2.415 179.999 177.584 0.001 0.000 1.169 153 A CA 1.807 53.843 52.037 -0.001 0.000 0.635 153 A CB -0.677 18.323 19.000 -0.000 0.000 0.810 153 A HN 0.558 nan 8.150 nan 0.000 0.445 154 A N 0.659 123.480 122.820 0.003 0.000 1.859 154 A HA -0.241 4.079 4.320 0.000 0.000 0.217 154 A C 2.064 179.649 177.584 0.003 0.000 1.198 154 A CA 2.101 54.140 52.037 0.003 0.000 0.629 154 A CB -0.637 18.366 19.000 0.005 0.000 0.830 154 A HN 0.571 nan 8.150 nan 0.000 0.446 155 K N 0.159 120.560 120.400 0.003 0.000 2.000 155 K HA -0.215 4.105 4.320 0.000 0.000 0.218 155 K C 1.793 178.393 176.600 0.001 0.000 1.053 155 K CA 1.881 58.169 56.287 0.002 0.000 0.946 155 K CB -0.400 32.102 32.500 0.002 0.000 0.723 155 K HN 0.684 nan 8.250 nan 0.000 0.446 156 R N -0.180 120.320 120.500 -0.001 0.000 1.664 156 R HA 0.364 4.704 4.340 0.000 0.000 0.112 156 R C 1.527 177.826 176.300 -0.001 0.000 0.720 156 R CA -0.085 56.014 56.100 -0.002 0.000 1.864 156 R CB -0.967 29.330 30.300 -0.004 0.000 1.040 156 R HN 0.334 nan 8.270 nan 0.000 0.700 157 G N 0.360 109.159 108.800 -0.002 0.000 3.181 157 G HA2 -0.445 3.515 3.960 0.000 0.000 0.322 157 G HA3 -0.445 3.515 3.960 0.000 0.000 0.322 157 G C -0.361 174.539 174.900 -0.000 0.000 1.246 157 G CA 1.183 46.283 45.100 -0.001 0.000 0.989 157 G HN 0.693 nan 8.290 nan 0.000 0.607 158 K N 0.000 120.400 120.400 0.000 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.287 56.287 0.001 0.000 0.838 158 K CB 0.000 32.500 32.500 0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543