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 6paz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENIEVHMLNK GAEGAMVFEP AYIKANPGDT VTFIPVDKGH NVESIKDMIP DATA SEQUENCE EGAEKFKSKI NENYVLTVTQ PGAYLVKCTI HYAMGMIALI AVGDSPANLD DATA SEQUENCE QIVSAKKPKI VQERLEKVIA SAK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.549 176.600 -0.084 0.000 1.382 1 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 1 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 2 N N 0.175 118.824 118.700 -0.085 0.000 2.361 2 N HA 0.581 5.321 4.740 -0.001 0.000 0.302 2 N C -1.664 173.776 175.510 -0.116 0.000 1.074 2 N CA -0.514 52.473 53.050 -0.105 0.000 0.850 2 N CB 1.385 39.819 38.487 -0.088 0.000 1.228 2 N HN 0.514 nan 8.380 nan 0.000 0.491 3 I N 1.166 121.643 120.570 -0.156 0.000 2.447 3 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 3 I C -0.124 175.877 176.117 -0.193 0.000 1.023 3 I CA -0.629 60.572 61.300 -0.165 0.000 1.083 3 I CB 1.805 39.693 38.000 -0.188 0.000 1.245 3 I HN 0.509 nan 8.210 nan 0.000 0.434 4 E N 6.176 126.295 120.200 -0.134 0.000 2.216 4 E HA 0.627 4.977 4.350 -0.001 0.000 0.279 4 E C -1.550 174.997 176.600 -0.088 0.000 0.997 4 E CA -0.548 55.795 56.400 -0.095 0.000 0.817 4 E CB 1.462 31.158 29.700 -0.007 0.000 1.096 4 E HN 0.405 nan 8.360 nan 0.000 0.393 5 V N 4.698 124.585 119.914 -0.046 0.000 2.588 5 V HA 0.288 4.408 4.120 -0.001 0.000 0.304 5 V C -0.648 175.660 176.094 0.358 0.000 1.042 5 V CA -0.735 61.601 62.300 0.060 0.000 0.877 5 V CB 1.715 33.487 31.823 -0.085 0.000 0.996 5 V HN 0.748 nan 8.190 nan 0.000 0.425 6 H N 4.470 123.617 119.070 0.127 0.000 2.458 6 H HA 0.561 5.117 4.556 -0.001 0.000 0.330 6 H C -0.608 174.779 175.328 0.098 0.000 1.111 6 H CA -0.867 55.247 56.048 0.111 0.000 1.245 6 H CB 1.744 31.538 29.762 0.054 0.000 1.456 6 H HN 0.489 nan 8.280 nan 0.000 0.488 7 M N 4.809 124.477 119.600 0.113 0.000 2.061 7 M HA 0.318 4.797 4.480 -0.001 0.000 0.346 7 M C -1.131 175.021 176.300 -0.247 0.000 1.112 7 M CA -0.306 54.861 55.300 -0.221 0.000 1.021 7 M CB 0.921 33.368 32.600 -0.255 0.000 1.530 7 M HN 0.246 nan 8.290 nan 0.000 0.437 8 L N 2.179 123.199 121.223 -0.339 0.000 2.370 8 L HA 0.490 4.830 4.340 -0.001 0.000 0.266 8 L C 0.866 177.622 176.870 -0.190 0.000 1.002 8 L CA -0.780 53.961 54.840 -0.165 0.000 0.818 8 L CB 1.743 43.769 42.059 -0.054 0.000 1.325 8 L HN 0.544 nan 8.230 nan 0.000 0.418 9 N N 0.631 119.336 118.700 0.009 0.000 2.331 9 N HA -0.061 4.678 4.740 -0.001 0.000 0.180 9 N C -0.039 175.439 175.510 -0.053 0.000 1.019 9 N CA 0.970 54.024 53.050 0.008 0.000 0.881 9 N CB 0.002 38.511 38.487 0.037 0.000 0.972 9 N HN 0.365 nan 8.380 nan 0.000 0.435 10 K N -0.471 119.907 120.400 -0.037 0.000 2.525 10 K HA 0.623 4.942 4.320 -0.001 0.000 0.254 10 K C -0.553 176.037 176.600 -0.017 0.000 0.934 10 K CA -0.602 55.668 56.287 -0.028 0.000 0.802 10 K CB 1.582 34.074 32.500 -0.013 0.000 1.295 10 K HN 0.021 nan 8.250 nan 0.000 0.433 11 G N 0.749 109.542 108.800 -0.012 0.000 2.815 11 G HA2 0.544 4.503 3.960 -0.001 0.000 0.305 11 G HA3 0.544 4.503 3.960 -0.001 0.000 0.305 11 G C 0.034 174.938 174.900 0.007 0.000 1.277 11 G CA -0.202 44.899 45.100 0.002 0.000 0.795 11 G HN 0.630 nan 8.290 nan 0.000 0.528 12 A N -0.594 122.235 122.820 0.014 0.000 1.948 12 A HA 0.004 4.324 4.320 -0.001 0.000 0.220 12 A C 1.723 179.316 177.584 0.014 0.000 1.177 12 A CA 2.177 54.222 52.037 0.014 0.000 0.636 12 A CB -0.323 18.687 19.000 0.017 0.000 0.815 12 A HN 0.473 nan 8.150 nan 0.000 0.449 13 E N -1.044 119.168 120.200 0.019 0.000 2.479 13 E HA 0.340 4.690 4.350 -0.001 0.000 0.193 13 E C 1.047 177.653 176.600 0.011 0.000 1.049 13 E CA 0.677 57.089 56.400 0.019 0.000 0.870 13 E CB 0.190 29.910 29.700 0.033 0.000 0.944 13 E HN 0.692 nan 8.360 nan 0.000 0.492 14 G N 1.127 109.929 108.800 0.003 0.000 2.255 14 G HA2 0.048 4.008 3.960 -0.001 0.000 0.216 14 G HA3 0.048 4.008 3.960 -0.001 0.000 0.216 14 G C -0.983 173.906 174.900 -0.017 0.000 1.307 14 G CA -0.449 44.648 45.100 -0.004 0.000 1.162 14 G HN 0.328 nan 8.290 nan 0.000 0.494 15 A N -0.626 122.179 122.820 -0.025 0.000 2.316 15 A HA 0.740 5.060 4.320 -0.001 0.000 0.284 15 A C 0.848 178.387 177.584 -0.076 0.000 1.115 15 A CA 0.691 52.699 52.037 -0.049 0.000 0.812 15 A CB 0.178 19.152 19.000 -0.044 0.000 1.064 15 A HN 2.018 nan 8.150 nan 0.000 0.489 16 M N -0.078 119.439 119.600 -0.138 0.000 3.844 16 M HA -0.135 4.345 4.480 -0.001 0.000 0.160 16 M C -0.289 175.901 176.300 -0.182 0.000 1.495 16 M CA 0.740 55.905 55.300 -0.226 0.000 1.034 16 M CB -3.011 29.454 32.600 -0.225 0.000 1.329 16 M HN 1.514 nan 8.290 nan 0.000 0.375 17 V N -0.903 118.869 119.914 -0.237 0.000 3.130 17 V HA 0.910 5.030 4.120 -0.001 0.000 0.310 17 V C -0.552 175.419 176.094 -0.206 0.000 1.158 17 V CA -1.166 61.062 62.300 -0.119 0.000 1.029 17 V CB 2.972 34.785 31.823 -0.016 0.000 1.057 17 V HN 0.322 nan 8.190 nan 0.000 0.436 18 F N 0.392 120.358 119.950 0.026 0.000 2.443 18 F HA 0.705 5.231 4.527 -0.002 0.000 0.335 18 F C 0.479 176.321 175.800 0.070 0.000 1.104 18 F CA -0.189 57.856 58.000 0.075 0.000 1.013 18 F CB 1.831 40.916 39.000 0.142 0.000 1.136 18 F HN 0.604 nan 8.300 nan 0.000 0.470 19 E N 4.875 125.222 120.200 0.245 0.000 2.244 19 E HA 0.287 4.637 4.350 -0.001 0.000 0.260 19 E C -2.528 174.111 176.600 0.065 0.000 0.884 19 E CA -2.101 54.373 56.400 0.124 0.000 0.777 19 E CB 2.218 31.953 29.700 0.059 0.000 1.197 19 E HN 0.219 nan 8.360 nan 0.000 0.416 20 P HA 0.126 nan 4.420 nan 0.000 0.276 20 P C -0.343 177.037 177.300 0.132 0.000 1.252 20 P CA -0.176 62.967 63.100 0.072 0.000 0.802 20 P CB 1.376 33.097 31.700 0.034 0.000 1.035 21 A N 0.335 123.249 122.820 0.157 0.000 2.303 21 A HA 0.117 4.437 4.320 -0.001 0.000 0.217 21 A C 0.076 177.777 177.584 0.195 0.000 1.205 21 A CA 0.355 52.503 52.037 0.184 0.000 0.875 21 A CB -0.458 18.657 19.000 0.191 0.000 0.910 21 A HN 0.553 nan 8.150 nan 0.000 0.501 22 Y N -0.129 120.196 120.300 0.042 0.000 2.326 22 Y HA 0.661 5.211 4.550 -0.001 0.000 0.331 22 Y C -1.261 174.644 175.900 0.008 0.000 0.962 22 Y CA -1.941 56.175 58.100 0.028 0.000 1.167 22 Y CB 0.911 39.386 38.460 0.025 0.000 1.148 22 Y HN 0.046 nan 8.280 nan 0.000 0.463 23 I N 6.906 127.134 120.570 -0.569 0.000 2.418 23 I HA 0.347 4.516 4.170 -0.001 0.000 0.287 23 I C -0.700 175.041 176.117 -0.626 0.000 1.008 23 I CA -0.831 60.185 61.300 -0.474 0.000 1.104 23 I CB 1.393 39.233 38.000 -0.266 0.000 1.264 23 I HN 0.323 nan 8.210 nan 0.000 0.438 24 K N 5.271 125.371 120.400 -0.500 0.000 2.213 24 K HA 0.871 5.191 4.320 -0.001 0.000 0.270 24 K C -1.002 175.486 176.600 -0.186 0.000 1.002 24 K CA -0.295 55.803 56.287 -0.316 0.000 0.868 24 K CB 1.602 33.998 32.500 -0.173 0.000 1.093 24 K HN 0.733 nan 8.250 nan 0.000 0.454 25 A N 3.950 126.683 122.820 -0.144 0.000 2.569 25 A HA 0.657 4.977 4.320 -0.001 0.000 0.290 25 A C -1.057 176.482 177.584 -0.075 0.000 1.136 25 A CA -0.831 51.134 52.037 -0.120 0.000 0.710 25 A CB 1.141 20.046 19.000 -0.158 0.000 1.303 25 A HN 0.760 nan 8.150 nan 0.000 0.413 26 N N -0.060 118.599 118.700 -0.068 0.000 2.362 26 N HA 0.632 5.372 4.740 -0.001 0.000 0.299 26 N C -2.996 172.488 175.510 -0.043 0.000 1.170 26 N CA -1.679 51.347 53.050 -0.040 0.000 0.825 26 N CB 1.928 40.396 38.487 -0.032 0.000 1.299 26 N HN 0.336 nan 8.380 nan 0.000 0.502 27 P HA 0.062 nan 4.420 nan 0.000 0.264 27 P C 0.596 177.877 177.300 -0.032 0.000 1.193 27 P CA 0.902 63.991 63.100 -0.018 0.000 0.763 27 P CB 0.461 32.163 31.700 0.003 0.000 0.810 28 G N 1.811 110.584 108.800 -0.044 0.000 2.217 28 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.246 28 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.246 28 G C 0.135 174.992 174.900 -0.071 0.000 0.990 28 G CA -0.241 44.828 45.100 -0.051 0.000 0.627 28 G HN 0.486 nan 8.290 nan 0.000 0.522 29 D N 1.234 121.583 120.400 -0.085 0.000 2.360 29 D HA 0.544 5.184 4.640 -0.001 0.000 0.242 29 D C 1.019 177.239 176.300 -0.133 0.000 1.184 29 D CA 1.177 55.114 54.000 -0.104 0.000 0.930 29 D CB 1.040 41.772 40.800 -0.112 0.000 1.161 29 D HN 0.513 nan 8.370 nan 0.000 0.447 30 T N -2.775 111.693 114.554 -0.144 0.000 2.887 30 T HA 0.631 4.980 4.350 -0.001 0.000 0.288 30 T C -0.488 174.085 174.700 -0.211 0.000 1.021 30 T CA -0.886 61.110 62.100 -0.174 0.000 1.000 30 T CB 1.259 70.034 68.868 -0.154 0.000 1.034 30 T HN 0.021 nan 8.240 nan 0.000 0.467 31 V N 2.493 122.250 119.914 -0.262 0.000 2.444 31 V HA 0.495 4.614 4.120 -0.001 0.000 0.294 31 V C 0.076 175.913 176.094 -0.429 0.000 1.022 31 V CA -0.697 61.369 62.300 -0.390 0.000 0.850 31 V CB 1.621 33.153 31.823 -0.484 0.000 0.992 31 V HN 1.128 nan 8.190 nan 0.000 0.426 32 T N 5.885 120.204 114.554 -0.391 0.000 2.749 32 T HA 0.598 4.948 4.350 -0.001 0.000 0.287 32 T C -0.562 173.995 174.700 -0.239 0.000 0.970 32 T CA 0.004 61.975 62.100 -0.215 0.000 0.980 32 T CB 0.253 69.059 68.868 -0.104 0.000 0.924 32 T HN 0.306 nan 8.240 nan 0.000 0.456 33 F N 3.358 123.381 119.950 0.121 0.000 2.404 33 F HA 0.529 5.056 4.527 0.001 0.000 0.354 33 F C 0.380 176.280 175.800 0.166 0.000 1.122 33 F CA -1.029 57.090 58.000 0.199 0.000 1.080 33 F CB 0.655 39.828 39.000 0.288 0.000 1.131 33 F HN 0.352 nan 8.300 nan 0.000 0.471 34 I N 6.011 126.754 120.570 0.288 0.000 2.382 34 I HA 0.273 4.442 4.170 -0.001 0.000 0.285 34 I C -2.212 173.955 176.117 0.084 0.000 1.007 34 I CA -2.253 59.123 61.300 0.126 0.000 1.142 34 I CB 1.766 39.755 38.000 -0.018 0.000 1.289 34 I HN 0.298 nan 8.210 nan 0.000 0.453 35 P HA -0.021 nan 4.420 nan 0.000 0.263 35 P C 0.968 178.286 177.300 0.030 0.000 1.601 35 P CA 0.107 63.264 63.100 0.095 0.000 1.161 35 P CB 0.555 32.320 31.700 0.108 0.000 1.730 36 V N 0.789 120.689 119.914 -0.024 0.000 2.548 36 V HA 0.002 4.121 4.120 -0.001 0.000 0.249 36 V C 0.388 176.489 176.094 0.013 0.000 1.055 36 V CA 1.474 63.739 62.300 -0.059 0.000 1.065 36 V CB -0.477 31.262 31.823 -0.141 0.000 0.681 36 V HN 0.130 nan 8.190 nan 0.000 0.462 37 D N 0.540 120.986 120.400 0.077 0.000 2.198 37 D HA 0.469 5.109 4.640 -0.001 0.000 0.247 37 D C -0.395 175.968 176.300 0.106 0.000 1.010 37 D CA -0.378 53.680 54.000 0.097 0.000 0.880 37 D CB 1.872 42.757 40.800 0.143 0.000 1.209 37 D HN 0.435 nan 8.370 nan 0.000 0.451 38 K N -0.485 119.922 120.400 0.012 0.000 2.102 38 K HA 0.584 4.904 4.320 -0.001 0.000 0.244 38 K C 1.076 177.554 176.600 -0.202 0.000 1.021 38 K CA -0.576 55.685 56.287 -0.042 0.000 0.913 38 K CB 0.634 33.113 32.500 -0.034 0.000 1.062 38 K HN 0.546 nan 8.250 nan 0.000 0.485 39 G N 0.285 108.957 108.800 -0.213 0.000 2.144 39 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.218 39 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.218 39 G C -0.556 174.100 174.900 -0.406 0.000 0.988 39 G CA -0.435 44.487 45.100 -0.296 0.000 0.659 39 G HN 0.574 nan 8.290 nan 0.000 0.522 40 H N 0.200 119.301 119.070 0.053 0.000 2.731 40 H HA 0.709 5.264 4.556 -0.001 0.000 0.368 40 H C 0.270 175.605 175.328 0.012 0.000 1.168 40 H CA 0.007 56.078 56.048 0.039 0.000 1.181 40 H CB 2.110 31.866 29.762 -0.011 0.000 1.743 40 H HN 0.492 nan 8.280 nan 0.000 0.547 41 N N -0.156 118.633 118.700 0.148 0.000 3.316 41 N HA 0.401 5.140 4.740 -0.001 0.000 0.300 41 N C -1.605 173.954 175.510 0.082 0.000 1.567 41 N CA -0.692 52.395 53.050 0.061 0.000 0.821 41 N CB 2.073 40.551 38.487 -0.015 0.000 1.748 41 N HN 0.364 nan 8.380 nan 0.000 0.603 42 V N -0.951 118.931 119.914 -0.055 0.000 2.686 42 V HA 0.654 4.774 4.120 -0.001 0.000 0.306 42 V C -1.414 174.583 176.094 -0.161 0.000 1.065 42 V CA -0.374 61.857 62.300 -0.115 0.000 0.894 42 V CB 1.434 32.978 31.823 -0.465 0.000 1.004 42 V HN 0.935 nan 8.190 nan 0.000 0.424 43 E N 3.893 123.997 120.200 -0.160 0.000 2.343 43 E HA 0.576 4.926 4.350 -0.001 0.000 0.278 43 E C -0.876 175.459 176.600 -0.442 0.000 0.910 43 E CA -0.540 55.695 56.400 -0.276 0.000 0.757 43 E CB 2.316 31.887 29.700 -0.215 0.000 1.218 43 E HN 0.891 nan 8.360 nan 0.000 0.435 44 S N 3.751 118.956 115.700 -0.825 0.000 2.580 44 S HA 0.396 4.865 4.470 -0.001 0.000 0.274 44 S C 0.394 174.749 174.600 -0.408 0.000 1.329 44 S CA -0.622 57.133 58.200 -0.742 0.000 1.036 44 S CB 0.445 63.002 63.200 -1.072 0.000 0.919 44 S HN 0.450 nan 8.310 nan 0.000 0.515 45 I N 1.733 122.130 120.570 -0.289 0.000 2.365 45 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 45 I C 1.015 177.028 176.117 -0.174 0.000 1.004 45 I CA -0.719 60.435 61.300 -0.242 0.000 1.311 45 I CB 0.769 38.633 38.000 -0.227 0.000 1.401 45 I HN 0.880 nan 8.210 nan 0.000 0.491 46 K N 4.277 124.587 120.400 -0.150 0.000 2.491 46 K HA -0.029 4.291 4.320 -0.001 0.000 0.279 46 K C 0.597 177.150 176.600 -0.078 0.000 1.026 46 K CA 0.218 56.442 56.287 -0.105 0.000 1.070 46 K CB -0.404 32.045 32.500 -0.084 0.000 0.887 46 K HN 0.834 nan 8.250 nan 0.000 0.481 47 D N 0.384 120.740 120.400 -0.073 0.000 3.059 47 D HA -0.173 4.467 4.640 -0.001 0.000 0.220 47 D C 0.210 176.473 176.300 -0.062 0.000 1.169 47 D CA 1.802 55.766 54.000 -0.059 0.000 0.902 47 D CB -1.008 39.768 40.800 -0.040 0.000 1.116 47 D HN 0.786 nan 8.370 nan 0.000 0.417 48 M N 0.233 119.786 119.600 -0.078 0.000 2.785 48 M HA 0.292 4.772 4.480 -0.001 0.000 0.374 48 M C 0.400 176.638 176.300 -0.103 0.000 1.221 48 M CA -0.092 55.167 55.300 -0.069 0.000 0.912 48 M CB 0.563 33.139 32.600 -0.040 0.000 1.355 48 M HN 0.089 nan 8.290 nan 0.000 0.513 49 I N -3.329 117.143 120.570 -0.163 0.000 2.969 49 I HA 0.776 4.945 4.170 -0.001 0.000 0.307 49 I C -2.847 173.066 176.117 -0.339 0.000 1.149 49 I CA -2.504 58.600 61.300 -0.327 0.000 1.008 49 I CB 1.669 39.538 38.000 -0.219 0.000 1.232 49 I HN -0.154 nan 8.210 nan 0.000 0.435 50 P HA 0.099 nan 4.420 nan 0.000 0.271 50 P C -0.873 176.337 177.300 -0.151 0.000 1.233 50 P CA -0.165 62.768 63.100 -0.279 0.000 0.789 50 P CB 0.454 31.986 31.700 -0.280 0.000 0.951 51 E N 0.280 120.428 120.200 -0.087 0.000 2.344 51 E HA 0.286 4.636 4.350 -0.001 0.000 0.270 51 E C 0.928 177.513 176.600 -0.025 0.000 1.021 51 E CA 0.703 57.075 56.400 -0.047 0.000 0.887 51 E CB -0.202 29.479 29.700 -0.032 0.000 0.997 51 E HN 0.744 nan 8.360 nan 0.000 0.429 52 G N 2.714 111.510 108.800 -0.007 0.000 2.284 52 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 52 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 52 G C 0.202 175.127 174.900 0.042 0.000 1.009 52 G CA -0.082 45.028 45.100 0.016 0.000 0.625 52 G HN 0.813 nan 8.290 nan 0.000 0.501 53 A N 0.799 123.646 122.820 0.045 0.000 2.340 53 A HA 0.642 4.962 4.320 -0.001 0.000 0.268 53 A C 0.400 178.057 177.584 0.122 0.000 1.100 53 A CA -0.042 52.068 52.037 0.122 0.000 0.803 53 A CB 0.359 19.456 19.000 0.161 0.000 1.043 53 A HN 0.404 nan 8.150 nan 0.000 0.488 54 E N 0.984 121.289 120.200 0.175 0.000 2.283 54 E HA 0.294 4.644 4.350 -0.001 0.000 0.271 54 E C -0.370 176.362 176.600 0.221 0.000 1.031 54 E CA -0.663 55.830 56.400 0.156 0.000 0.868 54 E CB 1.195 30.982 29.700 0.145 0.000 1.094 54 E HN 0.690 nan 8.360 nan 0.000 0.401 55 K N 0.841 121.310 120.400 0.114 0.000 2.107 55 K HA 0.486 4.806 4.320 -0.001 0.000 0.251 55 K C -0.532 176.156 176.600 0.147 0.000 1.012 55 K CA -0.438 55.860 56.287 0.019 0.000 0.920 55 K CB 0.437 32.875 32.500 -0.104 0.000 1.033 55 K HN 0.445 nan 8.250 nan 0.000 0.478 56 F N -2.367 117.601 119.950 0.030 0.000 2.662 56 F HA 0.630 5.156 4.527 -0.001 0.000 0.312 56 F C -1.307 174.447 175.800 -0.077 0.000 1.113 56 F CA -1.199 56.814 58.000 0.022 0.000 0.951 56 F CB 1.900 40.975 39.000 0.124 0.000 1.344 56 F HN 0.587 nan 8.300 nan 0.000 0.462 57 K N 1.631 122.052 120.400 0.036 0.000 2.589 57 K HA 0.493 4.813 4.320 -0.001 0.000 0.253 57 K C -1.227 175.232 176.600 -0.235 0.000 0.974 57 K CA -0.393 55.818 56.287 -0.127 0.000 0.835 57 K CB 1.976 34.409 32.500 -0.111 0.000 1.272 57 K HN 1.071 nan 8.250 nan 0.000 0.444 58 S N 2.704 118.159 115.700 -0.408 0.000 2.730 58 S HA 0.481 4.950 4.470 -0.001 0.000 0.284 58 S C -0.232 174.255 174.600 -0.189 0.000 1.153 58 S CA -0.766 57.140 58.200 -0.489 0.000 0.995 58 S CB 1.171 63.895 63.200 -0.793 0.000 1.058 58 S HN 0.547 nan 8.310 nan 0.000 0.552 59 K N 0.478 120.822 120.400 -0.094 0.000 2.185 59 K HA 0.393 4.713 4.320 -0.001 0.000 0.271 59 K C -0.281 176.307 176.600 -0.020 0.000 1.013 59 K CA -0.427 55.839 56.287 -0.036 0.000 0.943 59 K CB 0.532 33.034 32.500 0.002 0.000 0.998 59 K HN 0.547 nan 8.250 nan 0.000 0.468 60 I N 3.475 124.034 120.570 -0.019 0.000 2.752 60 I HA -0.204 3.966 4.170 -0.001 0.000 0.289 60 I C 0.479 176.603 176.117 0.010 0.000 1.197 60 I CA 0.420 61.714 61.300 -0.009 0.000 1.432 60 I CB -0.049 37.933 38.000 -0.029 0.000 1.359 60 I HN 0.776 nan 8.210 nan 0.000 0.571 61 N N 2.386 121.105 118.700 0.031 0.000 2.863 61 N HA -0.218 4.522 4.740 -0.001 0.000 0.245 61 N C 0.166 175.713 175.510 0.061 0.000 1.001 61 N CA 1.354 54.431 53.050 0.044 0.000 0.901 61 N CB -1.173 37.325 38.487 0.018 0.000 1.124 61 N HN 0.893 nan 8.380 nan 0.000 0.582 62 E N 0.736 120.979 120.200 0.071 0.000 2.313 62 E HA 0.358 4.708 4.350 -0.001 0.000 0.272 62 E C -0.389 176.303 176.600 0.152 0.000 1.038 62 E CA -0.637 55.822 56.400 0.098 0.000 0.863 62 E CB 0.632 30.393 29.700 0.101 0.000 1.060 62 E HN 0.117 nan 8.360 nan 0.000 0.402 63 N N 1.834 120.623 118.700 0.147 0.000 2.497 63 N HA 0.111 4.851 4.740 -0.001 0.000 0.268 63 N C -1.786 173.880 175.510 0.260 0.000 1.171 63 N CA 0.045 53.199 53.050 0.174 0.000 0.948 63 N CB 0.373 38.923 38.487 0.105 0.000 1.069 63 N HN 0.434 nan 8.380 nan 0.000 0.460 64 Y N 2.785 123.180 120.300 0.159 0.000 2.406 64 Y HA 0.483 5.033 4.550 -0.001 0.000 0.340 64 Y C -1.276 174.731 175.900 0.178 0.000 0.975 64 Y CA -0.919 57.273 58.100 0.153 0.000 1.056 64 Y CB 1.048 39.604 38.460 0.160 0.000 1.210 64 Y HN 0.181 nan 8.280 nan 0.000 0.448 65 V N 7.694 127.329 119.914 -0.465 0.000 2.370 65 V HA 0.352 4.471 4.120 -0.001 0.000 0.283 65 V C -0.764 174.932 176.094 -0.662 0.000 1.023 65 V CA -0.729 61.338 62.300 -0.388 0.000 0.857 65 V CB 1.150 32.826 31.823 -0.246 0.000 0.985 65 V HN 0.635 nan 8.190 nan 0.000 0.443 66 L N 5.249 126.227 121.223 -0.408 0.000 2.296 66 L HA 0.642 4.981 4.340 -0.001 0.000 0.286 66 L C 0.262 176.949 176.870 -0.306 0.000 1.023 66 L CA 0.577 55.172 54.840 -0.409 0.000 0.812 66 L CB 1.791 43.714 42.059 -0.226 0.000 1.223 66 L HN 0.659 nan 8.230 nan 0.000 0.421 67 T N 5.186 119.572 114.554 -0.279 0.000 2.744 67 T HA 0.490 4.839 4.350 -0.001 0.000 0.291 67 T C -0.363 174.224 174.700 -0.189 0.000 0.957 67 T CA -0.381 61.600 62.100 -0.199 0.000 1.002 67 T CB 0.841 69.624 68.868 -0.142 0.000 0.919 67 T HN 0.534 nan 8.240 nan 0.000 0.468 68 V N 2.373 122.173 119.914 -0.190 0.000 2.394 68 V HA 0.665 4.784 4.120 -0.001 0.000 0.282 68 V C 0.779 176.826 176.094 -0.077 0.000 1.031 68 V CA -0.479 61.707 62.300 -0.189 0.000 0.881 68 V CB 0.731 32.370 31.823 -0.307 0.000 0.982 68 V HN 0.980 nan 8.190 nan 0.000 0.451 69 T N 1.154 115.711 114.554 0.005 0.000 3.238 69 T HA 0.181 4.531 4.350 -0.001 0.000 0.242 69 T C 0.657 175.410 174.700 0.088 0.000 0.980 69 T CA -0.176 61.945 62.100 0.036 0.000 1.235 69 T CB -0.125 68.764 68.868 0.035 0.000 1.069 69 T HN 0.588 nan 8.240 nan 0.000 0.407 70 Q N 3.270 123.164 119.800 0.156 0.000 2.300 70 Q HA 0.323 4.663 4.340 -0.001 0.000 0.280 70 Q C -2.487 173.639 176.000 0.210 0.000 1.033 70 Q CA -1.514 54.382 55.803 0.156 0.000 0.903 70 Q CB 0.231 29.050 28.738 0.135 0.000 1.195 70 Q HN 0.350 nan 8.270 nan 0.000 0.386 71 P HA 0.342 nan 4.420 nan 0.000 0.272 71 P C 0.054 177.419 177.300 0.110 0.000 1.230 71 P CA 0.240 63.413 63.100 0.121 0.000 0.788 71 P CB 0.759 32.499 31.700 0.066 0.000 0.949 72 G N -0.334 108.540 108.800 0.123 0.000 2.331 72 G HA2 0.356 4.315 3.960 -0.001 0.000 0.479 72 G HA3 0.356 4.315 3.960 -0.001 0.000 0.479 72 G C -1.531 173.456 174.900 0.145 0.000 1.262 72 G CA -0.281 44.861 45.100 0.069 0.000 1.029 72 G HN 0.575 nan 8.290 nan 0.000 0.487 73 A N -0.859 121.997 122.820 0.060 0.000 2.325 73 A HA 0.875 5.194 4.320 -0.001 0.000 0.333 73 A C -1.340 176.282 177.584 0.064 0.000 1.155 73 A CA -0.452 51.676 52.037 0.152 0.000 0.814 73 A CB 1.048 20.117 19.000 0.115 0.000 1.206 73 A HN 1.343 nan 8.150 nan 0.000 0.482 74 Y N 0.718 121.053 120.300 0.058 0.000 2.338 74 Y HA 0.516 5.064 4.550 -0.002 0.000 0.333 74 Y C -0.492 175.437 175.900 0.048 0.000 0.968 74 Y CA -0.881 57.258 58.100 0.064 0.000 1.123 74 Y CB 1.873 40.403 38.460 0.117 0.000 1.165 74 Y HN 0.555 nan 8.280 nan 0.000 0.452 75 L N 5.673 126.975 121.223 0.132 0.000 2.272 75 L HA 0.756 5.096 4.340 -0.001 0.000 0.289 75 L C -0.467 176.417 176.870 0.023 0.000 1.032 75 L CA -0.663 54.227 54.840 0.084 0.000 0.810 75 L CB 0.818 42.914 42.059 0.061 0.000 1.205 75 L HN 0.480 nan 8.230 nan 0.000 0.422 76 V N 2.542 122.454 119.914 -0.005 0.000 2.919 76 V HA 0.824 4.944 4.120 -0.001 0.000 0.316 76 V C -0.663 175.374 176.094 -0.095 0.000 1.077 76 V CA -0.782 61.461 62.300 -0.096 0.000 0.977 76 V CB 1.766 33.532 31.823 -0.096 0.000 1.039 76 V HN 0.862 nan 8.190 nan 0.000 0.441 77 K N 1.394 121.743 120.400 -0.084 0.000 2.433 77 K HA 0.703 5.022 4.320 -0.001 0.000 0.252 77 K C -1.208 175.534 176.600 0.236 0.000 1.015 77 K CA -0.630 55.724 56.287 0.111 0.000 0.860 77 K CB 1.847 34.274 32.500 -0.121 0.000 1.359 77 K HN 0.823 nan 8.250 nan 0.000 0.452 78 C N 2.433 121.967 119.300 0.390 0.000 2.303 78 C HA 0.251 4.711 4.460 -0.001 0.000 0.341 78 C C 1.427 176.507 174.990 0.150 0.000 1.244 78 C CA -0.121 59.056 59.018 0.265 0.000 1.765 78 C CB -0.639 27.241 27.740 0.233 0.000 2.379 78 C HN 0.895 nan 8.230 nan 0.000 0.530 79 T N 5.408 119.989 114.554 0.044 0.000 2.759 79 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 79 T C 1.637 176.333 174.700 -0.006 0.000 1.042 79 T CA 2.058 64.152 62.100 -0.009 0.000 1.140 79 T CB -0.134 68.703 68.868 -0.051 0.000 0.864 79 T HN 0.792 nan 8.240 nan 0.000 0.455 80 I N 0.033 120.560 120.570 -0.071 0.000 2.252 80 I HA -0.118 4.051 4.170 -0.001 0.000 0.245 80 I C 1.556 177.463 176.117 -0.349 0.000 1.102 80 I CA 1.437 62.577 61.300 -0.267 0.000 1.385 80 I CB -0.254 37.496 38.000 -0.417 0.000 1.064 80 I HN 0.326 nan 8.210 nan 0.000 0.414 81 H N -2.046 117.097 119.070 0.121 0.000 2.512 81 H HA 0.092 4.648 4.556 0.000 0.000 0.276 81 H C 0.986 176.410 175.328 0.160 0.000 1.126 81 H CA -0.258 55.861 56.048 0.118 0.000 1.060 81 H CB 0.279 30.112 29.762 0.119 0.000 1.646 81 H HN 0.155 nan 8.280 nan 0.000 0.571 82 Y N 1.735 122.103 120.300 0.114 0.000 2.165 82 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 82 Y C 2.265 178.214 175.900 0.083 0.000 1.155 82 Y CA 1.517 59.677 58.100 0.099 0.000 1.164 82 Y CB -0.371 38.124 38.460 0.059 0.000 0.978 82 Y HN 0.295 nan 8.280 nan 0.000 0.513 83 A N -0.035 122.776 122.820 -0.015 0.000 2.067 83 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 83 A C 2.015 179.555 177.584 -0.072 0.000 1.158 83 A CA 1.626 53.586 52.037 -0.128 0.000 0.661 83 A CB -0.807 18.171 19.000 -0.037 0.000 0.801 83 A HN 0.568 nan 8.150 nan 0.000 0.452 84 M N -1.251 118.362 119.600 0.022 0.000 2.563 84 M HA 0.241 4.721 4.480 -0.001 0.000 0.231 84 M C 1.185 177.496 176.300 0.018 0.000 1.136 84 M CA 0.718 56.036 55.300 0.031 0.000 1.026 84 M CB 0.258 32.906 32.600 0.080 0.000 1.597 84 M HN 0.541 nan 8.290 nan 0.000 0.495 85 G N 1.653 110.454 108.800 0.003 0.000 2.134 85 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.209 85 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.209 85 G C 0.040 175.015 174.900 0.125 0.000 0.993 85 G CA -0.318 44.799 45.100 0.029 0.000 0.669 85 G HN 0.491 nan 8.290 nan 0.000 0.519 86 M N 1.394 121.105 119.600 0.186 0.000 2.557 86 M HA 0.599 5.078 4.480 -0.001 0.000 0.328 86 M C 0.404 176.992 176.300 0.481 0.000 1.423 86 M CA -0.185 55.260 55.300 0.242 0.000 1.418 86 M CB -0.387 32.294 32.600 0.134 0.000 1.381 86 M HN 0.393 nan 8.290 nan 0.000 0.467 87 I N 1.194 122.058 120.570 0.490 0.000 3.074 87 I HA 1.045 5.214 4.170 -0.001 0.000 0.310 87 I C -1.229 175.039 176.117 0.253 0.000 1.153 87 I CA -0.972 60.563 61.300 0.391 0.000 0.993 87 I CB 2.241 40.407 38.000 0.277 0.000 1.237 87 I HN 0.469 nan 8.210 nan 0.000 0.443 88 A N 2.756 125.547 122.820 -0.049 0.000 2.539 88 A HA 0.858 5.177 4.320 -0.001 0.000 0.296 88 A C -1.877 175.717 177.584 0.018 0.000 1.073 88 A CA -0.585 51.418 52.037 -0.056 0.000 0.700 88 A CB 1.875 20.699 19.000 -0.295 0.000 1.296 88 A HN 0.826 nan 8.150 nan 0.000 0.405 89 L N 1.733 123.011 121.223 0.092 0.000 2.333 89 L HA 0.753 5.093 4.340 -0.001 0.000 0.280 89 L C -1.269 175.640 176.870 0.066 0.000 1.004 89 L CA -0.253 54.669 54.840 0.136 0.000 0.820 89 L CB 1.030 43.230 42.059 0.234 0.000 1.247 89 L HN 0.555 nan 8.230 nan 0.000 0.416 90 I N 5.219 125.837 120.570 0.080 0.000 2.339 90 I HA 0.620 4.789 4.170 -0.001 0.000 0.290 90 I C -0.023 176.132 176.117 0.063 0.000 0.994 90 I CA -0.500 60.784 61.300 -0.026 0.000 1.191 90 I CB 1.760 39.710 38.000 -0.084 0.000 1.343 90 I HN 0.760 nan 8.210 nan 0.000 0.458 91 A N 6.829 129.616 122.820 -0.054 0.000 2.258 91 A HA 0.686 5.005 4.320 -0.001 0.000 0.316 91 A C -0.546 177.054 177.584 0.027 0.000 1.279 91 A CA -0.481 51.594 52.037 0.064 0.000 0.876 91 A CB 0.723 19.793 19.000 0.117 0.000 1.170 91 A HN 0.468 nan 8.150 nan 0.000 0.520 92 V N 3.173 123.153 119.914 0.109 0.000 2.333 92 V HA 0.696 4.815 4.120 -0.001 0.000 0.274 92 V C 0.906 177.044 176.094 0.074 0.000 1.028 92 V CA 0.813 63.154 62.300 0.069 0.000 0.851 92 V CB -0.033 31.859 31.823 0.115 0.000 1.000 92 V HN 1.923 nan 8.190 nan 0.000 0.456 93 G N 5.091 113.914 108.800 0.038 0.000 2.728 93 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.294 93 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.294 93 G C -0.903 174.024 174.900 0.046 0.000 1.342 93 G CA -0.464 44.658 45.100 0.038 0.000 0.866 93 G HN 0.688 nan 8.290 nan 0.000 0.534 94 D N -0.151 120.273 120.400 0.041 0.000 2.229 94 D HA 0.628 5.267 4.640 -0.001 0.000 0.249 94 D C 0.713 177.040 176.300 0.045 0.000 1.027 94 D CA 0.867 54.894 54.000 0.045 0.000 0.923 94 D CB 1.173 41.994 40.800 0.034 0.000 1.174 94 D HN 0.992 nan 8.370 nan 0.000 0.443 95 S N 1.131 116.860 115.700 0.048 0.000 3.484 95 S HA -0.107 4.362 4.470 -0.001 0.000 0.384 95 S C -2.367 172.259 174.600 0.043 0.000 0.932 95 S CA -0.483 57.742 58.200 0.041 0.000 1.293 95 S CB -1.250 61.968 63.200 0.029 0.000 0.919 95 S HN 0.389 nan 8.310 nan 0.000 0.540 96 P HA 0.269 nan 4.420 nan 0.000 0.262 96 P C 0.830 178.150 177.300 0.034 0.000 1.199 96 P CA 0.255 63.387 63.100 0.054 0.000 0.763 96 P CB 0.726 32.473 31.700 0.079 0.000 0.790 97 A N 4.487 127.319 122.820 0.021 0.000 2.019 97 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 97 A C 1.505 179.091 177.584 0.004 0.000 1.164 97 A CA 1.439 53.483 52.037 0.011 0.000 0.644 97 A CB -0.747 18.256 19.000 0.005 0.000 0.805 97 A HN 0.676 nan 8.150 nan 0.000 0.449 98 N N -0.376 118.323 118.700 -0.002 0.000 2.235 98 N HA 0.068 4.807 4.740 -0.001 0.000 0.209 98 N C 0.985 176.497 175.510 0.004 0.000 1.122 98 N CA 0.194 53.238 53.050 -0.010 0.000 0.845 98 N CB -0.105 38.360 38.487 -0.037 0.000 1.004 98 N HN 0.299 nan 8.380 nan 0.000 0.499 99 L N 1.273 122.508 121.223 0.021 0.000 2.056 99 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 99 L C 1.332 178.218 176.870 0.026 0.000 1.078 99 L CA 1.871 56.731 54.840 0.035 0.000 0.749 99 L CB -0.542 41.547 42.059 0.050 0.000 0.901 99 L HN -0.042 nan 8.230 nan 0.000 0.433 100 D N -0.780 119.631 120.400 0.018 0.000 2.144 100 D HA -0.225 4.415 4.640 -0.001 0.000 0.199 100 D C 1.988 178.296 176.300 0.012 0.000 0.984 100 D CA 1.097 55.106 54.000 0.014 0.000 0.834 100 D CB -0.119 40.687 40.800 0.010 0.000 0.955 100 D HN 0.505 nan 8.370 nan 0.000 0.465 101 Q N 0.768 120.573 119.800 0.008 0.000 2.084 101 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 101 Q C 2.392 178.397 176.000 0.009 0.000 0.978 101 Q CA 0.856 56.662 55.803 0.004 0.000 0.844 101 Q CB -0.249 28.487 28.738 -0.004 0.000 0.898 101 Q HN 0.338 nan 8.270 nan 0.000 0.426 102 I N 0.255 120.832 120.570 0.012 0.000 2.226 102 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 102 I C 2.388 178.524 176.117 0.031 0.000 1.100 102 I CA 0.740 62.053 61.300 0.021 0.000 1.374 102 I CB -0.161 37.857 38.000 0.029 0.000 1.057 102 I HN 0.012 nan 8.210 nan 0.000 0.413 103 V N 0.650 120.582 119.914 0.030 0.000 2.407 103 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 103 V C 2.533 178.641 176.094 0.024 0.000 1.055 103 V CA 2.194 64.512 62.300 0.029 0.000 1.049 103 V CB -0.697 31.140 31.823 0.023 0.000 0.662 103 V HN 0.616 nan 8.190 nan 0.000 0.455 104 S N 0.266 115.977 115.700 0.019 0.000 2.470 104 S HA 0.213 4.683 4.470 -0.001 0.000 0.225 104 S C 1.210 175.821 174.600 0.018 0.000 1.006 104 S CA 0.434 58.643 58.200 0.015 0.000 0.934 104 S CB -0.307 62.900 63.200 0.011 0.000 0.778 104 S HN 0.567 nan 8.310 nan 0.000 0.517 105 A N 2.129 124.962 122.820 0.022 0.000 2.448 105 A HA 0.290 4.609 4.320 -0.001 0.000 0.239 105 A C 0.453 178.056 177.584 0.032 0.000 1.080 105 A CA -0.257 51.794 52.037 0.024 0.000 0.779 105 A CB 0.064 19.079 19.000 0.025 0.000 1.026 105 A HN 0.408 nan 8.150 nan 0.000 0.499 106 K N 1.114 121.533 120.400 0.031 0.000 2.379 106 K HA 0.230 4.549 4.320 -0.001 0.000 0.284 106 K C -0.410 176.226 176.600 0.061 0.000 1.044 106 K CA 0.280 56.588 56.287 0.036 0.000 0.974 106 K CB 0.141 32.658 32.500 0.029 0.000 0.962 106 K HN 0.820 nan 8.250 nan 0.000 0.474 107 K N 2.895 123.327 120.400 0.054 0.000 2.625 107 K HA 0.357 4.676 4.320 -0.001 0.000 0.284 107 K C -3.035 173.558 176.600 -0.010 0.000 0.984 107 K CA -1.660 54.669 56.287 0.071 0.000 0.865 107 K CB 0.480 33.057 32.500 0.129 0.000 1.468 107 K HN 0.193 nan 8.250 nan 0.000 0.407 108 P HA -0.072 nan 4.420 nan 0.000 0.263 108 P C 0.070 177.314 177.300 -0.094 0.000 1.175 108 P CA -0.022 62.996 63.100 -0.136 0.000 0.761 108 P CB 0.744 32.268 31.700 -0.293 0.000 0.794 109 K N 3.860 124.224 120.400 -0.060 0.000 2.211 109 K HA -0.176 4.143 4.320 -0.001 0.000 0.204 109 K C 1.517 178.094 176.600 -0.038 0.000 1.047 109 K CA 1.419 57.684 56.287 -0.036 0.000 0.935 109 K CB -0.767 31.718 32.500 -0.025 0.000 0.728 109 K HN 0.370 nan 8.250 nan 0.000 0.452 110 I N 0.203 120.739 120.570 -0.058 0.000 2.353 110 I HA -0.134 4.035 4.170 -0.001 0.000 0.248 110 I C 1.911 178.003 176.117 -0.040 0.000 1.119 110 I CA 1.197 62.470 61.300 -0.044 0.000 1.417 110 I CB -0.347 37.625 38.000 -0.048 0.000 1.078 110 I HN 0.145 nan 8.210 nan 0.000 0.421 111 V N 0.337 120.202 119.914 -0.082 0.000 2.453 111 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 111 V C 2.429 178.532 176.094 0.014 0.000 1.048 111 V CA 2.179 64.458 62.300 -0.035 0.000 1.049 111 V CB -0.757 31.019 31.823 -0.079 0.000 0.672 111 V HN 0.627 nan 8.190 nan 0.000 0.457 112 Q N 0.722 120.523 119.800 0.001 0.000 2.096 112 Q HA -0.251 4.089 4.340 -0.001 0.000 0.204 112 Q C 2.140 178.151 176.000 0.018 0.000 0.982 112 Q CA 2.749 58.562 55.803 0.017 0.000 0.850 112 Q CB -0.464 28.279 28.738 0.008 0.000 0.901 112 Q HN 0.812 nan 8.270 nan 0.000 0.422 113 E N -0.636 119.570 120.200 0.009 0.000 2.077 113 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 113 E C 2.175 178.787 176.600 0.020 0.000 0.989 113 E CA 0.929 57.336 56.400 0.011 0.000 0.800 113 E CB -0.044 29.659 29.700 0.005 0.000 0.746 113 E HN 0.252 nan 8.360 nan 0.000 0.452 114 R N 0.183 120.701 120.500 0.029 0.000 2.096 114 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 114 R C 2.414 178.747 176.300 0.055 0.000 1.127 114 R CA 0.811 56.938 56.100 0.046 0.000 0.968 114 R CB -0.244 30.094 30.300 0.064 0.000 0.861 114 R HN 0.124 nan 8.270 nan 0.000 0.440 115 L N 1.420 122.679 121.223 0.060 0.000 2.046 115 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 115 L C 1.588 178.480 176.870 0.037 0.000 1.077 115 L CA 1.895 56.773 54.840 0.064 0.000 0.747 115 L CB -0.389 41.712 42.059 0.070 0.000 0.896 115 L HN 0.099 nan 8.230 nan 0.000 0.432 116 E N -0.649 119.565 120.200 0.024 0.000 2.110 116 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 116 E C 2.113 178.711 176.600 -0.003 0.000 0.988 116 E CA 1.263 57.667 56.400 0.008 0.000 0.804 116 E CB 0.011 29.715 29.700 0.006 0.000 0.745 116 E HN 0.349 nan 8.360 nan 0.000 0.458 117 K N 0.032 120.436 120.400 0.006 0.000 2.097 117 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 117 K C 2.084 178.676 176.600 -0.013 0.000 1.050 117 K CA 0.967 57.253 56.287 -0.001 0.000 0.938 117 K CB -0.249 32.257 32.500 0.011 0.000 0.718 117 K HN 0.136 nan 8.250 nan 0.000 0.442 118 V N -0.017 119.899 119.914 0.003 0.000 2.427 118 V HA -0.158 3.962 4.120 -0.001 0.000 0.248 118 V C 1.632 177.645 176.094 -0.136 0.000 1.051 118 V CA 1.615 63.906 62.300 -0.014 0.000 1.048 118 V CB -0.380 31.487 31.823 0.073 0.000 0.666 118 V HN 0.268 nan 8.190 nan 0.000 0.456 119 I N 0.625 121.130 120.570 -0.109 0.000 2.617 119 I HA 0.076 4.246 4.170 -0.001 0.000 0.256 119 I C 2.592 178.619 176.117 -0.149 0.000 1.167 119 I CA 1.020 62.215 61.300 -0.175 0.000 1.469 119 I CB -0.748 37.199 38.000 -0.088 0.000 1.098 119 I HN 0.437 nan 8.210 nan 0.000 0.436 120 A N 1.024 123.789 122.820 -0.092 0.000 1.974 120 A HA 0.014 4.334 4.320 -0.001 0.000 0.219 120 A C 1.920 179.462 177.584 -0.071 0.000 1.479 120 A CA 0.726 52.721 52.037 -0.069 0.000 0.615 120 A CB -0.789 18.187 19.000 -0.039 0.000 1.130 120 A HN 0.303 nan 8.150 nan 0.000 0.497 121 S N 0.314 115.985 115.700 -0.049 0.000 3.048 121 S HA 0.444 4.913 4.470 -0.001 0.000 0.254 121 S C 0.696 175.269 174.600 -0.045 0.000 1.084 121 S CA 0.505 58.683 58.200 -0.037 0.000 1.195 121 S CB -0.108 63.081 63.200 -0.017 0.000 0.870 121 S HN 0.912 nan 8.310 nan 0.000 0.483 122 A N 0.248 123.011 122.820 -0.095 0.000 2.377 122 A HA 0.360 4.680 4.320 -0.001 0.000 0.174 122 A C 0.554 177.992 177.584 -0.243 0.000 1.663 122 A CA -0.141 51.821 52.037 -0.125 0.000 1.219 122 A CB 0.825 19.748 19.000 -0.128 0.000 1.499 122 A HN 0.279 nan 8.150 nan 0.000 0.481 123 K N 0.000 120.233 120.400 -0.278 0.000 2.780 123 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 123 K CA 0.000 56.121 56.287 -0.276 0.000 0.838 123 K CB 0.000 32.200 32.500 -0.501 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543