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 2dyy_1_K DATA FIRST_RESID 2 DATA SEQUENCE KEVIFTENAP KPIGPYSQAI KAGNFLFIAG QIPIDPKTGE IVKGDIKDQT DATA SEQUENCE RQVLENIKAI LEAAGYSLND VIKVTVYLKD XXDFAKMNEV YAEYFGESKP DATA SEQUENCE ARVAVEVSRL PKDVLIEIEA IAYKE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.646 176.600 0.077 0.000 0.988 2 K CA 0.000 56.331 56.287 0.073 0.000 0.838 2 K CB 0.000 32.530 32.500 0.050 0.000 1.064 3 E N 2.423 122.677 120.200 0.090 0.000 2.558 3 E HA 0.113 4.463 4.350 0.000 0.000 0.345 3 E C -1.888 174.771 176.600 0.100 0.000 0.928 3 E CA -0.582 55.872 56.400 0.090 0.000 0.774 3 E CB 1.710 31.471 29.700 0.103 0.000 1.462 3 E HN 0.373 nan 8.360 nan 0.000 0.387 4 V N 6.251 126.214 119.914 0.082 0.000 2.508 4 V HA 0.300 4.420 4.120 0.000 0.000 0.281 4 V C -0.161 176.000 176.094 0.111 0.000 1.041 4 V CA -0.157 62.196 62.300 0.088 0.000 1.016 4 V CB 0.410 32.268 31.823 0.058 0.000 0.984 4 V HN 0.526 nan 8.190 nan 0.000 0.478 5 I N 7.575 128.224 120.570 0.132 0.000 2.440 5 I HA 0.488 4.658 4.170 0.000 0.000 0.294 5 I C -0.258 175.992 176.117 0.222 0.000 0.995 5 I CA -0.115 61.276 61.300 0.152 0.000 1.306 5 I CB 1.133 39.207 38.000 0.123 0.000 1.407 5 I HN 0.754 nan 8.210 nan 0.000 0.501 6 F N 3.691 123.656 119.950 0.025 0.000 2.615 6 F HA 0.540 5.067 4.527 -0.000 0.000 0.312 6 F C -0.603 175.207 175.800 0.016 0.000 1.119 6 F CA -0.275 57.730 58.000 0.009 0.000 0.979 6 F CB 1.979 40.976 39.000 -0.004 0.000 1.266 6 F HN 0.470 nan 8.300 nan 0.000 0.444 7 T N 4.130 118.149 114.554 -0.891 0.000 2.982 7 T HA 0.281 4.631 4.350 0.000 0.000 0.321 7 T C 0.131 174.367 174.700 -0.773 0.000 1.229 7 T CA -0.498 61.233 62.100 -0.615 0.000 1.044 7 T CB 1.457 70.170 68.868 -0.259 0.000 1.184 7 T HN 0.665 nan 8.240 nan 0.000 0.477 8 E N 2.605 122.530 120.200 -0.459 0.000 2.208 8 E HA -0.055 4.295 4.350 0.000 0.000 0.193 8 E C 1.535 178.025 176.600 -0.184 0.000 0.988 8 E CA 0.947 57.181 56.400 -0.278 0.000 0.828 8 E CB -0.116 29.520 29.700 -0.107 0.000 0.763 8 E HN 0.726 nan 8.360 nan 0.000 0.478 9 N N 0.613 119.217 118.700 -0.161 0.000 2.513 9 N HA -0.058 4.682 4.740 0.000 0.000 0.187 9 N C 0.479 175.938 175.510 -0.085 0.000 1.056 9 N CA 0.416 53.410 53.050 -0.094 0.000 0.907 9 N CB 0.136 38.580 38.487 -0.071 0.000 0.954 9 N HN 0.011 nan 8.380 nan 0.000 0.445 10 A N 0.822 123.563 122.820 -0.132 0.000 2.423 10 A HA 0.544 4.864 4.320 0.000 0.000 0.304 10 A C -2.611 174.927 177.584 -0.077 0.000 1.104 10 A CA -1.716 50.270 52.037 -0.086 0.000 0.757 10 A CB 1.005 19.959 19.000 -0.077 0.000 1.313 10 A HN -0.190 nan 8.150 nan 0.000 0.423 11 P HA 0.225 nan 4.420 nan 0.000 0.260 11 P C -0.055 177.264 177.300 0.032 0.000 1.172 11 P CA 0.623 63.735 63.100 0.020 0.000 0.760 11 P CB 0.107 31.840 31.700 0.054 0.000 0.773 12 K N 6.034 126.468 120.400 0.055 0.000 2.383 12 K HA 0.209 4.529 4.320 0.000 0.000 0.286 12 K C -1.959 174.679 176.600 0.063 0.000 1.051 12 K CA -1.577 54.780 56.287 0.117 0.000 0.974 12 K CB -1.244 31.338 32.500 0.137 0.000 0.968 12 K HN 0.457 nan 8.250 nan 0.000 0.475 13 P HA 0.164 nan 4.420 nan 0.000 0.267 13 P C -0.702 176.527 177.300 -0.118 0.000 1.205 13 P CA -0.019 62.912 63.100 -0.281 0.000 0.765 13 P CB 0.405 31.582 31.700 -0.872 0.000 0.828 14 I N 2.842 123.464 120.570 0.087 0.000 2.361 14 I HA 0.502 4.672 4.170 0.000 0.000 0.282 14 I C 0.987 177.211 176.117 0.178 0.000 1.075 14 I CA 0.201 61.567 61.300 0.110 0.000 1.205 14 I CB 0.467 38.537 38.000 0.116 0.000 1.406 14 I HN 0.680 nan 8.210 nan 0.000 0.481 15 G N 7.114 115.976 108.800 0.103 0.000 2.302 15 G HA2 -0.021 3.939 3.960 0.000 0.000 0.276 15 G HA3 -0.021 3.939 3.960 0.000 0.000 0.276 15 G C -2.710 172.258 174.900 0.114 0.000 1.316 15 G CA -0.689 44.494 45.100 0.138 0.000 0.988 15 G HN 0.322 nan 8.290 nan 0.000 0.479 16 P HA 0.337 nan 4.420 nan 0.000 0.226 16 P C -0.983 176.426 177.300 0.182 0.000 1.758 16 P CA 0.306 63.470 63.100 0.106 0.000 0.896 16 P CB -0.795 30.949 31.700 0.075 0.000 1.784 17 Y N -2.551 117.757 120.300 0.013 0.000 2.615 17 Y HA 0.728 5.278 4.550 0.000 0.000 0.341 17 Y C -0.906 175.019 175.900 0.041 0.000 1.089 17 Y CA -1.394 56.720 58.100 0.023 0.000 1.049 17 Y CB 0.661 39.136 38.460 0.024 0.000 1.296 17 Y HN -0.247 nan 8.280 nan 0.000 0.470 18 S N 1.157 116.861 115.700 0.006 0.000 2.607 18 S HA 0.254 4.725 4.470 0.000 0.000 0.303 18 S C 0.377 175.014 174.600 0.061 0.000 1.086 18 S CA -0.881 57.283 58.200 -0.060 0.000 0.995 18 S CB 1.838 65.062 63.200 0.041 0.000 1.084 18 S HN 0.839 nan 8.310 nan 0.000 0.507 19 Q N 0.501 120.336 119.800 0.057 0.000 2.170 19 Q HA 0.094 4.434 4.340 0.000 0.000 0.203 19 Q C 0.373 176.464 176.000 0.151 0.000 0.976 19 Q CA 0.993 56.872 55.803 0.126 0.000 0.858 19 Q CB 0.011 28.803 28.738 0.090 0.000 0.907 19 Q HN 0.704 nan 8.270 nan 0.000 0.433 20 A N -0.028 122.877 122.820 0.141 0.000 2.590 20 A HA 0.580 4.900 4.320 0.000 0.000 0.296 20 A C -1.668 176.001 177.584 0.142 0.000 1.050 20 A CA -0.735 51.387 52.037 0.142 0.000 0.697 20 A CB 1.059 20.120 19.000 0.102 0.000 1.277 20 A HN 0.133 nan 8.150 nan 0.000 0.411 21 I N 1.325 121.997 120.570 0.171 0.000 2.545 21 I HA 0.441 4.611 4.170 0.000 0.000 0.292 21 I C -0.110 176.139 176.117 0.220 0.000 1.040 21 I CA -0.629 60.769 61.300 0.162 0.000 1.068 21 I CB 2.264 40.335 38.000 0.118 0.000 1.251 21 I HN 0.704 nan 8.210 nan 0.000 0.424 22 K N 5.187 125.703 120.400 0.194 0.000 2.213 22 K HA 0.779 5.099 4.320 0.000 0.000 0.270 22 K C -1.119 175.624 176.600 0.238 0.000 1.002 22 K CA -0.421 56.007 56.287 0.235 0.000 0.868 22 K CB 1.589 34.225 32.500 0.226 0.000 1.093 22 K HN 0.756 nan 8.250 nan 0.000 0.454 23 A N 3.872 126.885 122.820 0.320 0.000 2.522 23 A HA 0.627 4.948 4.320 0.000 0.000 0.285 23 A C 0.142 177.927 177.584 0.336 0.000 1.198 23 A CA 0.045 52.247 52.037 0.274 0.000 0.742 23 A CB 0.665 19.803 19.000 0.229 0.000 1.176 23 A HN 1.044 nan 8.150 nan 0.000 0.444 24 G N 2.391 111.333 108.800 0.236 0.000 2.562 24 G HA2 -0.268 3.692 3.960 0.000 0.000 0.250 24 G HA3 -0.268 3.692 3.960 0.000 0.000 0.250 24 G C 0.321 175.333 174.900 0.187 0.000 1.269 24 G CA 0.218 45.446 45.100 0.213 0.000 0.919 24 G HN 0.877 nan 8.290 nan 0.000 0.574 25 N N 0.411 119.168 118.700 0.095 0.000 2.501 25 N HA 0.203 4.943 4.740 0.000 0.000 0.195 25 N C -0.023 175.452 175.510 -0.059 0.000 1.213 25 N CA 0.635 53.629 53.050 -0.093 0.000 0.864 25 N CB -0.242 38.020 38.487 -0.376 0.000 0.999 25 N HN 0.296 nan 8.380 nan 0.000 0.454 26 F N 0.221 120.361 119.950 0.317 0.000 2.443 26 F HA 0.438 4.965 4.527 0.000 0.000 0.335 26 F C 0.106 175.974 175.800 0.114 0.000 1.104 26 F CA -1.181 56.954 58.000 0.226 0.000 1.013 26 F CB 1.348 40.507 39.000 0.265 0.000 1.136 26 F HN -0.201 nan 8.300 nan 0.000 0.470 27 L N 4.416 125.657 121.223 0.030 0.000 2.343 27 L HA 0.588 4.928 4.340 0.000 0.000 0.278 27 L C -1.728 175.022 176.870 -0.201 0.000 0.996 27 L CA -0.413 54.350 54.840 -0.129 0.000 0.831 27 L CB 0.538 42.197 42.059 -0.667 0.000 1.232 27 L HN 0.327 nan 8.230 nan 0.000 0.413 28 F N 6.123 126.085 119.950 0.021 0.000 2.361 28 F HA 0.517 5.043 4.527 -0.000 0.000 0.364 28 F C 0.202 176.021 175.800 0.032 0.000 1.117 28 F CA -0.515 57.501 58.000 0.027 0.000 1.071 28 F CB 0.902 39.920 39.000 0.031 0.000 1.188 28 F HN 0.243 nan 8.300 nan 0.000 0.464 29 I N 3.251 123.900 120.570 0.133 0.000 2.385 29 I HA 0.501 4.671 4.170 0.000 0.000 0.294 29 I C 0.579 176.788 176.117 0.155 0.000 0.988 29 I CA -0.890 60.485 61.300 0.125 0.000 1.265 29 I CB 1.344 39.389 38.000 0.075 0.000 1.388 29 I HN 0.661 nan 8.210 nan 0.000 0.480 30 A N 4.312 127.237 122.820 0.176 0.000 2.366 30 A HA 0.465 4.785 4.320 0.000 0.000 0.250 30 A C 0.730 178.395 177.584 0.135 0.000 1.099 30 A CA -0.076 52.065 52.037 0.175 0.000 0.794 30 A CB -0.047 19.125 19.000 0.286 0.000 1.056 30 A HN 0.888 nan 8.150 nan 0.000 0.499 31 G N 0.519 109.370 108.800 0.085 0.000 2.299 31 G HA2 0.429 4.389 3.960 0.000 0.000 0.256 31 G HA3 0.429 4.389 3.960 0.000 0.000 0.256 31 G C -0.189 174.764 174.900 0.088 0.000 1.259 31 G CA -0.136 45.013 45.100 0.083 0.000 0.943 31 G HN 0.569 nan 8.290 nan 0.000 0.479 32 Q N 0.928 120.789 119.800 0.101 0.000 2.271 32 Q HA 0.454 4.794 4.340 0.000 0.000 0.258 32 Q C 0.439 176.481 176.000 0.071 0.000 0.936 32 Q CA -0.425 55.432 55.803 0.090 0.000 0.909 32 Q CB 2.210 30.998 28.738 0.083 0.000 1.253 32 Q HN 0.726 nan 8.270 nan 0.000 0.440 33 I N -0.834 119.772 120.570 0.060 0.000 2.797 33 I HA 0.569 4.739 4.170 0.000 0.000 0.307 33 I C -2.196 173.943 176.117 0.036 0.000 1.033 33 I CA -2.901 58.425 61.300 0.044 0.000 1.071 33 I CB 2.263 40.285 38.000 0.036 0.000 1.255 33 I HN 0.258 nan 8.210 nan 0.000 0.445 34 P HA 0.183 nan 4.420 nan 0.000 0.248 34 P C -0.660 176.652 177.300 0.020 0.000 1.550 34 P CA 0.703 63.813 63.100 0.017 0.000 1.252 34 P CB -0.264 31.443 31.700 0.013 0.000 1.869 35 I N 2.101 122.685 120.570 0.024 0.000 2.466 35 I HA 0.230 4.400 4.170 0.000 0.000 0.289 35 I C 0.397 176.526 176.117 0.019 0.000 1.026 35 I CA -0.778 60.536 61.300 0.025 0.000 1.078 35 I CB 2.266 40.287 38.000 0.035 0.000 1.249 35 I HN 0.018 nan 8.210 nan 0.000 0.429 36 D N 9.193 129.602 120.400 0.016 0.000 2.352 36 D HA 0.126 4.766 4.640 0.000 0.000 0.245 36 D C -1.480 174.826 176.300 0.010 0.000 1.224 36 D CA -1.761 52.246 54.000 0.012 0.000 0.879 36 D CB 1.535 42.342 40.800 0.011 0.000 1.057 36 D HN 0.271 nan 8.370 nan 0.000 0.491 37 P HA -0.147 nan 4.420 nan 0.000 0.226 37 P C 0.856 178.156 177.300 0.000 0.000 1.146 37 P CA 0.599 63.698 63.100 -0.002 0.000 0.773 37 P CB 0.546 32.233 31.700 -0.021 0.000 0.772 38 K N -0.579 119.823 120.400 0.003 0.000 2.076 38 K HA -0.018 4.302 4.320 0.000 0.000 0.204 38 K C 2.137 178.743 176.600 0.009 0.000 1.051 38 K CA 1.473 57.763 56.287 0.004 0.000 0.949 38 K CB -1.280 31.222 32.500 0.004 0.000 0.726 38 K HN 0.167 nan 8.250 nan 0.000 0.443 39 T N -1.300 113.260 114.554 0.011 0.000 3.037 39 T HA 0.144 4.494 4.350 0.000 0.000 0.252 39 T C 1.180 175.890 174.700 0.017 0.000 1.073 39 T CA 1.234 63.342 62.100 0.013 0.000 1.091 39 T CB -0.013 68.862 68.868 0.012 0.000 0.935 39 T HN 0.430 nan 8.240 nan 0.000 0.488 40 G N 1.085 109.897 108.800 0.019 0.000 2.184 40 G HA2 -0.219 3.741 3.960 0.000 0.000 0.264 40 G HA3 -0.219 3.741 3.960 0.000 0.000 0.264 40 G C -0.068 174.847 174.900 0.025 0.000 0.975 40 G CA 0.641 45.756 45.100 0.025 0.000 0.642 40 G HN 0.748 nan 8.290 nan 0.000 0.536 41 E N -0.122 120.090 120.200 0.021 0.000 2.244 41 E HA 0.703 5.053 4.350 0.000 0.000 0.266 41 E C 0.782 177.393 176.600 0.019 0.000 0.914 41 E CA -1.072 55.340 56.400 0.020 0.000 0.794 41 E CB 0.758 30.467 29.700 0.016 0.000 1.210 41 E HN 0.259 nan 8.360 nan 0.000 0.414 42 I N 2.376 122.957 120.570 0.019 0.000 2.892 42 I HA -0.008 4.162 4.170 0.000 0.000 0.287 42 I C 0.537 176.663 176.117 0.015 0.000 1.205 42 I CA -0.138 61.172 61.300 0.018 0.000 1.409 42 I CB 0.701 38.711 38.000 0.017 0.000 1.367 42 I HN 0.428 nan 8.210 nan 0.000 0.597 43 V N 1.957 121.879 119.914 0.014 0.000 2.584 43 V HA 0.286 4.406 4.120 0.000 0.000 0.319 43 V C 0.656 176.756 176.094 0.011 0.000 1.363 43 V CA -0.858 61.449 62.300 0.012 0.000 1.518 43 V CB -0.535 31.295 31.823 0.011 0.000 1.514 43 V HN 0.783 nan 8.190 nan 0.000 0.553 44 K N 0.738 121.145 120.400 0.011 0.000 2.569 44 K HA 0.485 4.805 4.320 0.000 0.000 0.280 44 K C 0.977 177.583 176.600 0.009 0.000 0.984 44 K CA 0.956 57.249 56.287 0.010 0.000 1.064 44 K CB -0.308 32.197 32.500 0.009 0.000 0.866 44 K HN 1.841 nan 8.250 nan 0.000 0.492 45 G N 0.797 109.602 108.800 0.009 0.000 2.564 45 G HA2 0.272 4.232 3.960 0.000 0.000 0.139 45 G HA3 0.272 4.232 3.960 0.000 0.000 0.139 45 G C -1.395 173.510 174.900 0.008 0.000 1.147 45 G CA 0.140 45.245 45.100 0.008 0.000 1.031 45 G HN 1.050 nan 8.290 nan 0.000 0.482 46 D N 0.006 120.412 120.400 0.009 0.000 2.388 46 D HA 0.417 5.057 4.640 0.000 0.000 0.254 46 D C 1.468 177.773 176.300 0.009 0.000 1.111 46 D CA -0.602 53.404 54.000 0.009 0.000 0.993 46 D CB 2.118 42.924 40.800 0.010 0.000 1.118 46 D HN 0.314 nan 8.370 nan 0.000 0.502 47 I N 0.375 120.950 120.570 0.009 0.000 2.179 47 I HA -0.253 3.917 4.170 0.000 0.000 0.242 47 I C 2.124 178.246 176.117 0.009 0.000 1.088 47 I CA 1.609 62.914 61.300 0.008 0.000 1.357 47 I CB -0.299 37.705 38.000 0.006 0.000 1.051 47 I HN 0.354 nan 8.210 nan 0.000 0.409 48 K N -0.193 120.215 120.400 0.013 0.000 2.152 48 K HA -0.234 4.086 4.320 0.000 0.000 0.206 48 K C 1.823 178.432 176.600 0.015 0.000 1.048 48 K CA 1.812 58.110 56.287 0.018 0.000 0.933 48 K CB -0.316 32.198 32.500 0.023 0.000 0.721 48 K HN 0.445 nan 8.250 nan 0.000 0.447 49 D N 0.660 121.068 120.400 0.013 0.000 2.137 49 D HA -0.104 4.536 4.640 0.000 0.000 0.202 49 D C 1.906 178.209 176.300 0.005 0.000 0.970 49 D CA 1.085 55.092 54.000 0.012 0.000 0.837 49 D CB 0.289 41.096 40.800 0.012 0.000 0.981 49 D HN 0.140 nan 8.370 nan 0.000 0.475 50 Q N -0.522 119.281 119.800 0.004 0.000 2.046 50 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 50 Q C 2.181 178.174 176.000 -0.011 0.000 0.975 50 Q CA 1.614 57.418 55.803 0.001 0.000 0.836 50 Q CB -0.379 28.363 28.738 0.007 0.000 0.896 50 Q HN 0.266 nan 8.270 nan 0.000 0.428 51 T N 0.685 115.231 114.554 -0.013 0.000 2.803 51 T HA -0.182 4.168 4.350 0.000 0.000 0.269 51 T C 1.848 176.492 174.700 -0.094 0.000 1.052 51 T CA 1.089 63.170 62.100 -0.032 0.000 1.136 51 T CB -0.080 68.782 68.868 -0.009 0.000 0.864 51 T HN 0.103 nan 8.240 nan 0.000 0.467 52 R N 0.159 120.619 120.500 -0.066 0.000 2.115 52 R HA -0.009 4.331 4.340 0.000 0.000 0.226 52 R C 2.286 178.540 176.300 -0.077 0.000 1.100 52 R CA 1.572 57.625 56.100 -0.079 0.000 0.980 52 R CB -0.478 29.828 30.300 0.010 0.000 0.875 52 R HN 0.423 nan 8.270 nan 0.000 0.445 53 Q N 0.057 119.831 119.800 -0.043 0.000 2.096 53 Q HA 0.009 4.349 4.340 0.000 0.000 0.197 53 Q C 2.050 178.028 176.000 -0.036 0.000 0.964 53 Q CA 1.300 57.090 55.803 -0.022 0.000 0.838 53 Q CB -0.101 28.635 28.738 -0.003 0.000 0.906 53 Q HN 0.120 nan 8.270 nan 0.000 0.444 54 V N 0.398 120.284 119.914 -0.045 0.000 2.343 54 V HA -0.232 3.888 4.120 0.000 0.000 0.247 54 V C 2.005 178.056 176.094 -0.071 0.000 1.051 54 V CA 1.341 63.623 62.300 -0.029 0.000 1.036 54 V CB -0.519 31.300 31.823 -0.007 0.000 0.654 54 V HN 0.307 nan 8.190 nan 0.000 0.451 55 L N -0.316 120.783 121.223 -0.207 0.000 2.093 55 L HA -0.115 4.225 4.340 0.000 0.000 0.208 55 L C 2.403 179.157 176.870 -0.194 0.000 1.085 55 L CA 1.652 56.249 54.840 -0.403 0.000 0.755 55 L CB -1.022 40.330 42.059 -1.179 0.000 0.904 55 L HN 0.394 nan 8.230 nan 0.000 0.435 56 E N -0.848 119.308 120.200 -0.075 0.000 2.106 56 E HA -0.188 4.162 4.350 0.000 0.000 0.192 56 E C 1.857 178.484 176.600 0.045 0.000 0.984 56 E CA 0.838 57.291 56.400 0.088 0.000 0.806 56 E CB 0.001 29.751 29.700 0.083 0.000 0.750 56 E HN 0.465 nan 8.360 nan 0.000 0.458 57 N N 0.930 119.638 118.700 0.013 0.000 2.084 57 N HA -0.130 4.610 4.740 0.000 0.000 0.190 57 N C 1.848 177.375 175.510 0.028 0.000 1.030 57 N CA 0.957 54.017 53.050 0.016 0.000 0.849 57 N CB -0.215 38.281 38.487 0.016 0.000 1.012 57 N HN 0.147 nan 8.380 nan 0.000 0.423 58 I N 0.945 121.537 120.570 0.036 0.000 2.361 58 I HA -0.221 3.949 4.170 0.000 0.000 0.251 58 I C 2.356 178.516 176.117 0.073 0.000 1.133 58 I CA 0.895 62.233 61.300 0.064 0.000 1.413 58 I CB -0.117 37.937 38.000 0.091 0.000 1.073 58 I HN 0.157 nan 8.210 nan 0.000 0.424 59 K N 1.297 121.743 120.400 0.076 0.000 2.057 59 K HA -0.217 4.103 4.320 0.000 0.000 0.207 59 K C 2.211 178.847 176.600 0.060 0.000 1.049 59 K CA 1.539 57.879 56.287 0.088 0.000 0.931 59 K CB -0.109 32.465 32.500 0.123 0.000 0.714 59 K HN 0.295 nan 8.250 nan 0.000 0.440 60 A N 1.739 124.584 122.820 0.041 0.000 1.841 60 A HA -0.190 4.130 4.320 0.000 0.000 0.216 60 A C 2.114 179.709 177.584 0.019 0.000 1.199 60 A CA 1.898 53.945 52.037 0.017 0.000 0.621 60 A CB -0.845 18.151 19.000 -0.007 0.000 0.835 60 A HN 0.360 nan 8.150 nan 0.000 0.445 61 I N -0.146 120.434 120.570 0.017 0.000 2.185 61 I HA -0.335 3.835 4.170 0.000 0.000 0.246 61 I C 2.454 178.602 176.117 0.052 0.000 1.088 61 I CA 1.435 62.749 61.300 0.024 0.000 1.347 61 I CB -0.486 37.533 38.000 0.032 0.000 1.041 61 I HN 0.334 nan 8.210 nan 0.000 0.415 62 L N 0.199 121.461 121.223 0.065 0.000 2.017 62 L HA -0.220 4.120 4.340 0.000 0.000 0.208 62 L C 2.613 179.570 176.870 0.145 0.000 1.073 62 L CA 1.580 56.482 54.840 0.103 0.000 0.745 62 L CB -0.675 41.454 42.059 0.117 0.000 0.894 62 L HN 0.291 nan 8.230 nan 0.000 0.432 63 E N 0.457 120.713 120.200 0.093 0.000 2.038 63 E HA -0.217 4.133 4.350 0.000 0.000 0.195 63 E C 1.816 178.458 176.600 0.070 0.000 1.000 63 E CA 1.205 57.648 56.400 0.071 0.000 0.803 63 E CB -0.245 29.477 29.700 0.037 0.000 0.750 63 E HN 0.462 nan 8.360 nan 0.000 0.448 64 A N 0.240 123.093 122.820 0.056 0.000 2.142 64 A HA 0.158 4.479 4.320 0.000 0.000 0.208 64 A C 1.323 178.962 177.584 0.091 0.000 1.344 64 A CA 1.040 53.106 52.037 0.049 0.000 1.045 64 A CB -0.452 18.556 19.000 0.013 0.000 0.784 64 A HN 0.265 nan 8.150 nan 0.000 0.509 65 A N -2.831 120.075 122.820 0.143 0.000 2.733 65 A HA 0.484 4.804 4.320 0.000 0.000 0.232 65 A C 1.392 179.088 177.584 0.186 0.000 1.251 65 A CA 0.757 52.929 52.037 0.225 0.000 1.015 65 A CB -0.412 18.795 19.000 0.345 0.000 1.291 65 A HN 1.885 nan 8.150 nan 0.000 0.595 66 G N -1.208 107.639 108.800 0.079 0.000 2.143 66 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 66 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 66 G C -0.162 174.635 174.900 -0.171 0.000 0.981 66 G CA 0.619 45.676 45.100 -0.071 0.000 0.665 66 G HN 0.563 nan 8.290 nan 0.000 0.528 67 Y N 0.985 121.283 120.300 -0.004 0.000 2.457 67 Y HA 0.643 5.193 4.550 -0.000 0.000 0.333 67 Y C 0.881 176.787 175.900 0.009 0.000 1.119 67 Y CA -0.059 58.040 58.100 -0.003 0.000 1.143 67 Y CB 2.075 40.543 38.460 0.013 0.000 1.230 67 Y HN 0.402 nan 8.280 nan 0.000 0.469 68 S N 0.839 116.644 115.700 0.176 0.000 2.726 68 S HA 0.458 4.928 4.470 0.000 0.000 0.308 68 S C 0.484 175.167 174.600 0.139 0.000 1.115 68 S CA -0.877 57.390 58.200 0.111 0.000 0.965 68 S CB 0.930 64.162 63.200 0.053 0.000 1.145 68 S HN 0.725 nan 8.310 nan 0.000 0.532 69 L N 1.132 122.420 121.223 0.109 0.000 2.131 69 L HA -0.141 4.199 4.340 0.000 0.000 0.210 69 L C 2.145 179.135 176.870 0.200 0.000 1.092 69 L CA 1.737 56.674 54.840 0.160 0.000 0.759 69 L CB -0.967 41.124 42.059 0.054 0.000 0.903 69 L HN 0.889 nan 8.230 nan 0.000 0.435 70 N N -2.015 116.760 118.700 0.125 0.000 2.521 70 N HA -0.151 4.589 4.740 0.000 0.000 0.188 70 N C 0.955 176.533 175.510 0.113 0.000 1.146 70 N CA 0.699 53.815 53.050 0.111 0.000 0.893 70 N CB -0.186 38.339 38.487 0.064 0.000 0.975 70 N HN 0.169 nan 8.380 nan 0.000 0.451 71 D N -0.154 120.330 120.400 0.140 0.000 2.348 71 D HA 0.059 4.700 4.640 0.000 0.000 0.211 71 D C -0.190 176.198 176.300 0.146 0.000 0.998 71 D CA 0.109 54.207 54.000 0.163 0.000 0.873 71 D CB 0.234 41.189 40.800 0.259 0.000 0.925 71 D HN 0.079 nan 8.370 nan 0.000 0.524 72 V N 2.779 122.763 119.914 0.117 0.000 2.529 72 V HA -0.009 4.111 4.120 0.000 0.000 0.292 72 V C 1.741 177.825 176.094 -0.017 0.000 1.028 72 V CA 0.250 62.567 62.300 0.028 0.000 1.074 72 V CB 0.805 32.616 31.823 -0.020 0.000 0.958 72 V HN 0.141 nan 8.190 nan 0.000 0.481 73 I N 1.502 122.062 120.570 -0.016 0.000 3.939 73 I HA 0.458 4.628 4.170 0.000 0.000 0.313 73 I C 0.691 176.765 176.117 -0.072 0.000 1.274 73 I CA 0.320 61.612 61.300 -0.014 0.000 1.301 73 I CB 0.319 38.350 38.000 0.052 0.000 1.105 73 I HN 0.496 nan 8.210 nan 0.000 0.427 74 K N 1.539 121.874 120.400 -0.109 0.000 2.525 74 K HA 0.666 4.986 4.320 0.000 0.000 0.254 74 K C -1.919 174.593 176.600 -0.147 0.000 0.934 74 K CA -0.509 55.705 56.287 -0.122 0.000 0.802 74 K CB 3.535 35.978 32.500 -0.096 0.000 1.295 74 K HN -0.022 nan 8.250 nan 0.000 0.433 75 V N 1.897 121.724 119.914 -0.145 0.000 2.841 75 V HA 0.493 4.613 4.120 0.000 0.000 0.310 75 V C -0.914 175.114 176.094 -0.110 0.000 1.090 75 V CA -0.691 61.538 62.300 -0.117 0.000 0.930 75 V CB 2.337 34.081 31.823 -0.132 0.000 1.014 75 V HN 0.873 nan 8.190 nan 0.000 0.425 76 T N 3.163 117.646 114.554 -0.117 0.000 2.841 76 T HA 0.600 4.950 4.350 0.000 0.000 0.285 76 T C -0.668 173.827 174.700 -0.341 0.000 0.991 76 T CA -0.412 61.532 62.100 -0.260 0.000 0.966 76 T CB 1.635 70.331 68.868 -0.287 0.000 0.962 76 T HN 0.364 nan 8.240 nan 0.000 0.438 77 V N 4.163 123.830 119.914 -0.412 0.000 2.398 77 V HA 0.456 4.576 4.120 0.000 0.000 0.286 77 V C -1.204 174.627 176.094 -0.439 0.000 1.026 77 V CA -0.891 61.218 62.300 -0.319 0.000 0.868 77 V CB 0.769 32.454 31.823 -0.230 0.000 0.982 77 V HN 0.840 nan 8.190 nan 0.000 0.443 78 Y N 5.260 125.543 120.300 -0.028 0.000 2.345 78 Y HA 0.675 5.225 4.550 -0.000 0.000 0.331 78 Y C 0.022 175.907 175.900 -0.025 0.000 0.959 78 Y CA -0.482 57.603 58.100 -0.026 0.000 1.204 78 Y CB 1.329 39.777 38.460 -0.021 0.000 1.135 78 Y HN 0.444 nan 8.280 nan 0.000 0.477 79 L N 2.857 124.133 121.223 0.088 0.000 2.304 79 L HA 0.605 4.945 4.340 0.000 0.000 0.268 79 L C -0.344 176.553 176.870 0.046 0.000 1.010 79 L CA -1.285 53.582 54.840 0.045 0.000 0.813 79 L CB 2.019 44.080 42.059 0.003 0.000 1.315 79 L HN 0.428 nan 8.230 nan 0.000 0.445 80 K N 1.846 122.262 120.400 0.027 0.000 2.530 80 K HA 0.176 4.496 4.320 0.000 0.000 0.230 80 K C -0.853 175.753 176.600 0.010 0.000 1.002 80 K CA -0.345 55.953 56.287 0.019 0.000 1.014 80 K CB 0.398 32.907 32.500 0.015 0.000 1.286 80 K HN 0.633 nan 8.250 nan 0.000 0.480 85 F N 0.346 120.279 119.950 -0.029 0.000 2.708 85 F HA 0.586 5.113 4.527 0.000 0.000 0.299 85 F C 1.808 177.582 175.800 -0.043 0.000 1.289 85 F CA 1.673 59.643 58.000 -0.049 0.000 1.444 85 F CB -1.363 37.600 39.000 -0.061 0.000 1.086 85 F HN 1.188 nan 8.300 nan 0.000 0.528 86 A N -0.944 121.861 122.820 -0.024 0.000 2.211 86 A HA 0.446 4.766 4.320 0.000 0.000 0.208 86 A C 1.992 179.576 177.584 0.000 0.000 1.250 86 A CA 1.015 53.045 52.037 -0.012 0.000 0.935 86 A CB -0.460 18.537 19.000 -0.006 0.000 0.982 86 A HN 0.678 nan 8.150 nan 0.000 0.490 87 K N 0.252 120.652 120.400 0.000 0.000 2.334 87 K HA 0.244 4.564 4.320 0.000 0.000 0.195 87 K C 1.880 178.491 176.600 0.018 0.000 1.045 87 K CA 1.160 57.454 56.287 0.012 0.000 1.004 87 K CB -1.090 31.416 32.500 0.010 0.000 0.837 87 K HN 0.762 nan 8.250 nan 0.000 0.510 88 M N 0.439 120.039 119.600 0.000 0.000 2.202 88 M HA -0.021 4.459 4.480 0.000 0.000 0.262 88 M C 0.698 177.030 176.300 0.053 0.000 1.063 88 M CA 1.028 56.329 55.300 0.002 0.000 1.097 88 M CB -0.551 32.013 32.600 -0.060 0.000 1.382 88 M HN 0.124 nan 8.290 nan 0.000 0.413 89 N N 1.037 119.763 118.700 0.043 0.000 2.285 89 N HA 0.015 4.755 4.740 0.000 0.000 0.262 89 N C 0.639 176.226 175.510 0.129 0.000 1.299 89 N CA 0.245 53.367 53.050 0.120 0.000 0.930 89 N CB 0.251 38.784 38.487 0.075 0.000 1.157 89 N HN 0.368 nan 8.380 nan 0.000 0.532 90 E N -1.321 118.962 120.200 0.137 0.000 4.374 90 E HA -0.239 4.111 4.350 0.000 0.000 0.182 90 E C 1.435 178.109 176.600 0.123 0.000 1.240 90 E CA 1.720 58.182 56.400 0.103 0.000 2.386 90 E CB -1.324 28.419 29.700 0.071 0.000 1.805 90 E HN 0.334 nan 8.360 nan 0.000 0.421 91 V N 0.836 120.831 119.914 0.134 0.000 2.283 91 V HA -0.207 3.913 4.120 0.000 0.000 0.243 91 V C 2.106 178.326 176.094 0.210 0.000 1.039 91 V CA 2.480 64.870 62.300 0.150 0.000 1.016 91 V CB -0.740 31.141 31.823 0.096 0.000 0.650 91 V HN 0.369 nan 8.190 nan 0.000 0.449 92 Y N 1.643 121.982 120.300 0.066 0.000 2.097 92 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 92 Y C 2.471 178.459 175.900 0.147 0.000 1.152 92 Y CA 1.644 59.800 58.100 0.094 0.000 1.136 92 Y CB -0.684 37.843 38.460 0.111 0.000 0.975 92 Y HN 0.142 nan 8.280 nan 0.000 0.498 93 A N 0.691 123.661 122.820 0.249 0.000 1.997 93 A HA -0.295 4.025 4.320 0.000 0.000 0.221 93 A C 2.073 179.681 177.584 0.040 0.000 1.172 93 A CA 2.197 54.318 52.037 0.140 0.000 0.645 93 A CB -0.952 18.132 19.000 0.141 0.000 0.813 93 A HN 0.787 nan 8.150 nan 0.000 0.454 94 E N -2.503 117.724 120.200 0.046 0.000 2.299 94 E HA -0.119 4.231 4.350 0.000 0.000 0.193 94 E C 1.375 177.876 176.600 -0.166 0.000 0.998 94 E CA 0.855 57.232 56.400 -0.039 0.000 0.851 94 E CB -0.343 29.338 29.700 -0.032 0.000 0.795 94 E HN 0.703 nan 8.360 nan 0.000 0.492 95 Y N -1.078 119.018 120.300 -0.339 0.000 2.503 95 Y HA 0.162 4.712 4.550 0.000 0.000 0.278 95 Y C 0.802 176.199 175.900 -0.838 0.000 1.111 95 Y CA 0.395 58.127 58.100 -0.615 0.000 1.270 95 Y CB 0.560 38.519 38.460 -0.835 0.000 1.063 95 Y HN 0.034 nan 8.280 nan 0.000 0.548 96 F N -2.624 117.214 119.950 -0.187 0.000 2.856 96 F HA 0.351 4.878 4.527 0.001 0.000 0.338 96 F C 2.038 177.755 175.800 -0.137 0.000 1.100 96 F CA -0.253 57.602 58.000 -0.240 0.000 1.150 96 F CB -0.388 38.296 39.000 -0.526 0.000 1.101 96 F HN -0.134 nan 8.300 nan 0.000 0.548 97 G N 0.145 108.973 108.800 0.047 0.000 2.527 97 G HA2 -0.239 3.722 3.960 0.000 0.000 0.219 97 G HA3 -0.239 3.722 3.960 0.000 0.000 0.219 97 G C 1.473 176.403 174.900 0.049 0.000 1.117 97 G CA 1.050 46.184 45.100 0.055 0.000 0.759 97 G HN 0.422 nan 8.290 nan 0.000 0.556 98 E N 0.096 120.326 120.200 0.050 0.000 2.013 98 E HA -0.070 4.280 4.350 0.000 0.000 0.194 98 E C 2.380 179.019 176.600 0.064 0.000 0.973 98 E CA 0.942 57.369 56.400 0.044 0.000 0.842 98 E CB -0.394 29.325 29.700 0.032 0.000 0.801 98 E HN 0.241 nan 8.360 nan 0.000 0.476 99 S N 0.377 116.136 115.700 0.098 0.000 2.522 99 S HA -0.062 4.408 4.470 0.000 0.000 0.227 99 S C -0.170 174.462 174.600 0.053 0.000 0.986 99 S CA 0.715 58.962 58.200 0.078 0.000 0.929 99 S CB -0.379 62.878 63.200 0.095 0.000 0.769 99 S HN 0.361 nan 8.310 nan 0.000 0.529 100 K N 1.058 121.499 120.400 0.069 0.000 4.444 100 K HA -0.146 4.174 4.320 0.000 0.000 0.281 100 K C -2.612 173.985 176.600 -0.005 0.000 0.817 100 K CA 0.474 56.788 56.287 0.046 0.000 0.793 100 K CB -2.293 30.242 32.500 0.058 0.000 1.784 100 K HN 0.346 nan 8.250 nan 0.000 0.424 101 P HA 0.191 nan 4.420 nan 0.000 0.274 101 P C -0.180 177.071 177.300 -0.081 0.000 1.256 101 P CA -0.312 62.719 63.100 -0.114 0.000 0.795 101 P CB 0.714 32.265 31.700 -0.248 0.000 1.038 102 A N 1.650 124.427 122.820 -0.070 0.000 2.498 102 A HA 0.246 4.566 4.320 0.000 0.000 0.239 102 A C 0.566 178.107 177.584 -0.070 0.000 1.068 102 A CA 0.215 52.218 52.037 -0.055 0.000 0.766 102 A CB -0.247 18.722 19.000 -0.052 0.000 1.003 102 A HN 0.576 nan 8.150 nan 0.000 0.497 103 R N 1.343 121.809 120.500 -0.058 0.000 2.795 103 R HA 0.666 5.006 4.340 0.000 0.000 0.275 103 R C -2.227 174.013 176.300 -0.101 0.000 0.981 103 R CA -0.462 55.592 56.100 -0.077 0.000 0.917 103 R CB 2.132 32.401 30.300 -0.051 0.000 1.202 103 R HN 0.533 nan 8.270 nan 0.000 0.469 104 V N 1.833 121.662 119.914 -0.142 0.000 2.569 104 V HA 0.589 4.709 4.120 0.000 0.000 0.301 104 V C -0.866 175.096 176.094 -0.221 0.000 1.044 104 V CA -0.800 61.406 62.300 -0.157 0.000 0.874 104 V CB 1.628 33.357 31.823 -0.155 0.000 1.002 104 V HN 0.862 nan 8.190 nan 0.000 0.424 105 A N 5.020 127.728 122.820 -0.187 0.000 2.323 105 A HA 0.876 5.196 4.320 0.000 0.000 0.305 105 A C -0.602 176.896 177.584 -0.144 0.000 1.275 105 A CA -0.523 51.395 52.037 -0.199 0.000 0.804 105 A CB 1.399 20.288 19.000 -0.185 0.000 1.152 105 A HN 1.432 nan 8.150 nan 0.000 0.487 106 V N 0.176 120.001 119.914 -0.148 0.000 2.864 106 V HA 0.747 4.867 4.120 0.000 0.000 0.314 106 V C -0.379 175.715 176.094 0.000 0.000 1.073 106 V CA -0.808 61.460 62.300 -0.054 0.000 0.956 106 V CB 1.765 33.583 31.823 -0.007 0.000 1.023 106 V HN 0.867 nan 8.190 nan 0.000 0.435 107 E N 2.376 122.585 120.200 0.015 0.000 2.115 107 E HA 0.585 4.935 4.350 0.000 0.000 0.282 107 E C -0.449 176.182 176.600 0.051 0.000 0.987 107 E CA -0.696 55.722 56.400 0.029 0.000 0.797 107 E CB 1.651 31.356 29.700 0.009 0.000 1.086 107 E HN 0.990 nan 8.360 nan 0.000 0.397 108 V N 1.728 121.685 119.914 0.072 0.000 2.834 108 V HA 0.336 4.456 4.120 0.000 0.000 0.313 108 V C 1.015 177.123 176.094 0.023 0.000 1.060 108 V CA -0.484 61.849 62.300 0.056 0.000 0.989 108 V CB 1.676 33.539 31.823 0.067 0.000 1.041 108 V HN 0.706 nan 8.190 nan 0.000 0.459 109 S N 0.908 116.612 115.700 0.007 0.000 2.382 109 S HA 0.015 4.485 4.470 0.000 0.000 0.228 109 S C 0.827 175.423 174.600 -0.006 0.000 1.027 109 S CA 1.633 59.832 58.200 -0.002 0.000 0.991 109 S CB -0.310 62.886 63.200 -0.008 0.000 0.823 109 S HN 0.852 nan 8.310 nan 0.000 0.469 110 R N -0.758 119.733 120.500 -0.016 0.000 2.664 110 R HA 0.515 4.855 4.340 0.000 0.000 0.266 110 R C -2.198 174.080 176.300 -0.037 0.000 1.046 110 R CA -0.494 55.594 56.100 -0.020 0.000 0.885 110 R CB 0.716 31.003 30.300 -0.022 0.000 1.254 110 R HN 0.127 nan 8.270 nan 0.000 0.465 111 L N 2.316 123.521 121.223 -0.030 0.000 2.301 111 L HA 0.629 4.969 4.340 0.000 0.000 0.264 111 L C -2.192 174.654 176.870 -0.040 0.000 1.016 111 L CA -2.613 52.200 54.840 -0.045 0.000 0.821 111 L CB 2.269 44.318 42.059 -0.018 0.000 1.346 111 L HN 0.538 nan 8.230 nan 0.000 0.429 112 P HA -0.026 nan 4.420 nan 0.000 0.260 112 P C -0.726 176.564 177.300 -0.016 0.000 1.172 112 P CA 0.343 63.420 63.100 -0.039 0.000 0.760 112 P CB 0.156 31.827 31.700 -0.048 0.000 0.773 113 K N 2.571 122.964 120.400 -0.012 0.000 3.129 113 K HA -0.263 4.058 4.320 0.000 0.000 0.273 113 K C -0.047 176.552 176.600 -0.001 0.000 1.123 113 K CA 0.641 56.926 56.287 -0.002 0.000 0.800 113 K CB -1.784 30.720 32.500 0.006 0.000 1.238 113 K HN 0.620 nan 8.250 nan 0.000 0.492 114 D N -1.095 119.301 120.400 -0.006 0.000 2.882 114 D HA -0.188 4.453 4.640 0.000 0.000 0.229 114 D C 0.199 176.500 176.300 0.002 0.000 1.167 114 D CA 1.337 55.335 54.000 -0.003 0.000 0.759 114 D CB -0.777 40.022 40.800 -0.001 0.000 1.088 114 D HN 0.177 nan 8.370 nan 0.000 0.425 115 V N 0.434 120.349 119.914 0.003 0.000 3.139 115 V HA -0.093 4.027 4.120 0.000 0.000 0.307 115 V C 1.767 177.869 176.094 0.012 0.000 1.095 115 V CA -0.022 62.284 62.300 0.009 0.000 1.160 115 V CB 1.275 33.106 31.823 0.013 0.000 1.003 115 V HN 0.081 nan 8.190 nan 0.000 0.489 116 L N 2.977 124.209 121.223 0.015 0.000 2.209 116 L HA 0.372 4.712 4.340 0.000 0.000 0.207 116 L C 0.486 177.371 176.870 0.026 0.000 1.094 116 L CA 1.533 56.383 54.840 0.017 0.000 0.790 116 L CB 0.076 42.142 42.059 0.013 0.000 0.932 116 L HN 0.577 nan 8.230 nan 0.000 0.447 117 I N -1.113 119.475 120.570 0.031 0.000 2.692 117 I HA 0.291 4.461 4.170 0.000 0.000 0.293 117 I C -1.362 174.793 176.117 0.064 0.000 1.200 117 I CA -0.495 60.834 61.300 0.047 0.000 1.036 117 I CB 1.953 39.970 38.000 0.029 0.000 1.258 117 I HN -0.066 nan 8.210 nan 0.000 0.421 118 E N 7.651 127.919 120.200 0.112 0.000 2.248 118 E HA 0.597 4.947 4.350 0.000 0.000 0.267 118 E C -1.774 174.940 176.600 0.190 0.000 0.877 118 E CA -0.702 55.780 56.400 0.136 0.000 0.759 118 E CB 2.154 31.929 29.700 0.125 0.000 1.182 118 E HN 0.574 nan 8.360 nan 0.000 0.418 119 I N 3.092 123.749 120.570 0.146 0.000 2.545 119 I HA 0.321 4.491 4.170 0.000 0.000 0.292 119 I C -0.285 175.917 176.117 0.142 0.000 1.040 119 I CA -0.729 60.649 61.300 0.130 0.000 1.068 119 I CB 2.037 40.106 38.000 0.115 0.000 1.251 119 I HN 0.528 nan 8.210 nan 0.000 0.424 120 E N 4.819 125.097 120.200 0.130 0.000 2.207 120 E HA 0.825 5.175 4.350 0.000 0.000 0.270 120 E C -1.567 175.073 176.600 0.067 0.000 0.927 120 E CA -0.685 55.789 56.400 0.124 0.000 0.799 120 E CB 2.407 32.212 29.700 0.175 0.000 1.172 120 E HN 0.741 nan 8.360 nan 0.000 0.404 121 A N 4.029 126.881 122.820 0.054 0.000 2.574 121 A HA 0.608 4.928 4.320 0.000 0.000 0.297 121 A C -1.393 176.156 177.584 -0.059 0.000 1.062 121 A CA -0.655 51.382 52.037 0.000 0.000 0.686 121 A CB 0.995 20.020 19.000 0.042 0.000 1.285 121 A HN 0.568 nan 8.150 nan 0.000 0.403 122 I N 1.125 121.620 120.570 -0.126 0.000 2.465 122 I HA 0.675 4.845 4.170 0.000 0.000 0.291 122 I C 0.326 176.361 176.117 -0.136 0.000 1.014 122 I CA -0.517 60.635 61.300 -0.247 0.000 1.093 122 I CB 2.119 39.903 38.000 -0.360 0.000 1.267 122 I HN 0.842 nan 8.210 nan 0.000 0.431 123 A N 5.249 127.986 122.820 -0.138 0.000 2.423 123 A HA 0.816 5.136 4.320 0.000 0.000 0.304 123 A C -1.955 175.702 177.584 0.123 0.000 1.104 123 A CA -0.463 51.558 52.037 -0.028 0.000 0.757 123 A CB 1.744 20.667 19.000 -0.128 0.000 1.313 123 A HN 0.632 nan 8.150 nan 0.000 0.423 124 Y N 0.882 121.214 120.300 0.054 0.000 2.421 124 Y HA 0.640 5.190 4.550 0.001 0.000 0.339 124 Y C -0.832 175.122 175.900 0.090 0.000 0.996 124 Y CA -0.777 57.313 58.100 -0.016 0.000 1.046 124 Y CB 1.736 40.092 38.460 -0.173 0.000 1.226 124 Y HN 0.543 nan 8.280 nan 0.000 0.445 125 K N 5.743 125.867 120.400 -0.460 0.000 2.637 125 K HA 0.219 4.540 4.320 0.000 0.000 0.248 125 K C -1.103 175.048 176.600 -0.748 0.000 0.971 125 K CA -0.342 55.641 56.287 -0.506 0.000 0.858 125 K CB 1.868 34.073 32.500 -0.493 0.000 1.170 125 K HN 1.035 nan 8.250 nan 0.000 0.443 126 E N 0.000 119.762 120.200 -0.730 0.000 2.725 126 E HA 0.000 4.350 4.350 0.000 0.000 0.291 126 E CA 0.000 56.093 56.400 -0.512 0.000 0.976 126 E CB 0.000 29.512 29.700 -0.314 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440