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 1c9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QAMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 1.392 121.603 120.200 0.018 0.000 2.331 2 E HA 0.135 4.489 4.350 0.006 0.000 0.272 2 E C -0.374 176.242 176.600 0.025 0.000 1.036 2 E CA -0.284 56.130 56.400 0.023 0.000 0.864 2 E CB 0.948 30.664 29.700 0.026 0.000 1.035 2 E HN 0.556 nan 8.360 nan 0.000 0.408 3 T N 0.848 115.418 114.554 0.027 0.000 2.813 3 T HA 0.246 4.600 4.350 0.006 0.000 0.297 3 T C 1.193 175.916 174.700 0.038 0.000 1.036 3 T CA -0.109 62.007 62.100 0.027 0.000 1.044 3 T CB 1.427 70.310 68.868 0.024 0.000 0.993 3 T HN 0.509 nan 8.240 nan 0.000 0.535 4 A N 1.339 124.179 122.820 0.033 0.000 1.902 4 A HA 0.172 4.496 4.320 0.006 0.000 0.217 4 A C 2.667 180.293 177.584 0.070 0.000 1.181 4 A CA 1.800 53.865 52.037 0.046 0.000 0.623 4 A CB -1.542 17.471 19.000 0.023 0.000 0.818 4 A HN 1.248 nan 8.150 nan 0.000 0.443 5 A N -0.187 122.659 122.820 0.043 0.000 1.902 5 A HA 0.165 4.489 4.320 0.006 0.000 0.217 5 A C 2.490 180.143 177.584 0.115 0.000 1.181 5 A CA 2.091 54.159 52.037 0.052 0.000 0.623 5 A CB -0.957 18.050 19.000 0.011 0.000 0.818 5 A HN 1.048 nan 8.150 nan 0.000 0.443 6 A N -0.331 122.538 122.820 0.082 0.000 1.929 6 A HA -0.100 4.224 4.320 0.006 0.000 0.216 6 A C 2.102 179.739 177.584 0.088 0.000 1.176 6 A CA 1.851 53.936 52.037 0.079 0.000 0.628 6 A CB -0.401 18.629 19.000 0.050 0.000 0.816 6 A HN 0.565 nan 8.150 nan 0.000 0.444 7 K N -1.302 119.152 120.400 0.090 0.000 2.097 7 K HA -0.155 4.169 4.320 0.006 0.000 0.206 7 K C 1.750 178.407 176.600 0.096 0.000 1.049 7 K CA 1.603 57.937 56.287 0.078 0.000 0.933 7 K CB -0.341 32.204 32.500 0.074 0.000 0.717 7 K HN 0.407 nan 8.250 nan 0.000 0.442 8 F N 2.084 122.040 119.950 0.011 0.000 2.134 8 F HA -0.138 4.393 4.527 0.006 0.000 0.299 8 F C 1.760 177.570 175.800 0.017 0.000 1.097 8 F CA 1.702 59.709 58.000 0.011 0.000 1.264 8 F CB -0.008 38.986 39.000 -0.011 0.000 1.001 8 F HN 0.123 nan 8.300 nan 0.000 0.479 9 E N 0.061 120.347 120.200 0.144 0.000 2.058 9 E HA -0.281 4.072 4.350 0.006 0.000 0.194 9 E C 2.329 178.906 176.600 -0.039 0.000 0.997 9 E CA 1.421 57.851 56.400 0.051 0.000 0.801 9 E CB -0.325 29.443 29.700 0.114 0.000 0.746 9 E HN 0.392 nan 8.360 nan 0.000 0.450 10 R N 0.921 121.416 120.500 -0.008 0.000 2.081 10 R HA -0.183 4.160 4.340 0.006 0.000 0.235 10 R C 2.098 178.389 176.300 -0.016 0.000 1.131 10 R CA 1.675 57.777 56.100 0.004 0.000 0.960 10 R CB 0.046 30.355 30.300 0.017 0.000 0.856 10 R HN 0.227 nan 8.270 nan 0.000 0.436 11 Q N -1.119 118.610 119.800 -0.119 0.000 2.269 11 Q HA 0.036 4.379 4.340 0.006 0.000 0.201 11 Q C 1.627 177.370 176.000 -0.428 0.000 0.946 11 Q CA 1.151 56.820 55.803 -0.224 0.000 0.877 11 Q CB 0.411 29.011 28.738 -0.230 0.000 0.963 11 Q HN 0.420 nan 8.270 nan 0.000 0.472 12 A N -0.383 122.170 122.820 -0.446 0.000 2.108 12 A HA 0.188 4.512 4.320 0.006 0.000 0.206 12 A C 0.756 178.284 177.584 -0.093 0.000 1.212 12 A CA -0.043 51.735 52.037 -0.431 0.000 0.843 12 A CB 0.500 19.034 19.000 -0.775 0.000 0.902 12 A HN 0.098 nan 8.150 nan 0.000 0.477 13 M N 1.204 120.781 119.600 -0.039 0.000 2.180 13 M HA 0.327 4.811 4.480 0.006 0.000 0.358 13 M C -1.091 175.281 176.300 0.121 0.000 1.233 13 M CA -0.080 55.252 55.300 0.054 0.000 1.114 13 M CB 0.627 33.252 32.600 0.041 0.000 1.594 13 M HN 0.181 nan 8.290 nan 0.000 0.467 14 D N 1.146 121.595 120.400 0.083 0.000 2.621 14 D HA 0.283 4.927 4.640 0.006 0.000 0.274 14 D C -0.044 176.343 176.300 0.146 0.000 1.215 14 D CA -0.051 54.002 54.000 0.087 0.000 0.810 14 D CB 0.638 41.479 40.800 0.069 0.000 1.248 14 D HN 0.429 nan 8.370 nan 0.000 0.517 15 S N -0.482 115.282 115.700 0.106 0.000 2.562 15 S HA -0.077 4.396 4.470 0.006 0.000 0.221 15 S C 1.885 176.543 174.600 0.097 0.000 0.975 15 S CA 0.575 58.838 58.200 0.106 0.000 0.918 15 S CB 0.107 63.350 63.200 0.072 0.000 0.772 15 S HN 0.518 nan 8.310 nan 0.000 0.531 16 S N 1.443 117.199 115.700 0.094 0.000 2.522 16 S HA 0.008 4.482 4.470 0.006 0.000 0.227 16 S C 0.893 175.528 174.600 0.058 0.000 0.986 16 S CA 0.377 58.615 58.200 0.063 0.000 0.929 16 S CB -0.419 62.806 63.200 0.042 0.000 0.769 16 S HN 0.532 nan 8.310 nan 0.000 0.529 17 T N -1.093 113.517 114.554 0.092 0.000 2.906 17 T HA 0.599 4.952 4.350 0.006 0.000 0.295 17 T C 0.806 175.462 174.700 -0.074 0.000 1.061 17 T CA -0.134 61.962 62.100 -0.007 0.000 1.000 17 T CB 1.776 70.613 68.868 -0.051 0.000 1.103 17 T HN 0.134 nan 8.240 nan 0.000 0.486 18 S N 0.732 116.345 115.700 -0.145 0.000 2.436 18 S HA 0.520 4.994 4.470 0.006 0.000 0.228 18 S C 0.866 175.262 174.600 -0.340 0.000 1.014 18 S CA 0.189 58.303 58.200 -0.143 0.000 0.950 18 S CB -0.431 62.716 63.200 -0.088 0.000 0.784 18 S HN 1.678 nan 8.310 nan 0.000 0.504 19 A N -0.079 122.392 122.820 -0.582 0.000 2.583 19 A HA 0.720 5.043 4.320 0.006 0.000 0.292 19 A C -0.852 176.315 177.584 -0.695 0.000 1.045 19 A CA -0.493 51.105 52.037 -0.732 0.000 0.672 19 A CB 0.075 18.878 19.000 -0.327 0.000 1.283 19 A HN 1.057 nan 8.150 nan 0.000 0.419 20 A N 0.726 123.126 122.820 -0.700 0.000 2.444 20 A HA 0.544 4.867 4.320 0.006 0.000 0.273 20 A C 0.614 178.031 177.584 -0.278 0.000 1.136 20 A CA 0.528 52.191 52.037 -0.624 0.000 0.799 20 A CB -0.504 18.085 19.000 -0.686 0.000 1.081 20 A HN 1.497 nan 8.150 nan 0.000 0.509 21 S N 1.337 116.932 115.700 -0.175 0.000 2.562 21 S HA 0.415 4.889 4.470 0.006 0.000 0.246 21 S C 0.113 174.693 174.600 -0.033 0.000 1.056 21 S CA 0.162 58.307 58.200 -0.091 0.000 1.042 21 S CB -0.278 62.874 63.200 -0.079 0.000 0.822 21 S HN 1.071 nan 8.310 nan 0.000 0.465 22 S N 0.933 116.630 115.700 -0.006 0.000 2.543 22 S HA 0.331 4.804 4.470 0.006 0.000 0.274 22 S C 0.609 175.247 174.600 0.064 0.000 1.149 22 S CA -0.259 57.962 58.200 0.035 0.000 0.866 22 S CB 1.030 64.262 63.200 0.053 0.000 1.111 22 S HN 0.181 nan 8.310 nan 0.000 0.457 23 S N 2.737 118.469 115.700 0.053 0.000 2.555 23 S HA 0.070 4.543 4.470 0.006 0.000 0.230 23 S C 0.863 175.518 174.600 0.091 0.000 0.978 23 S CA 0.253 58.494 58.200 0.068 0.000 0.934 23 S CB -0.457 62.772 63.200 0.048 0.000 0.766 23 S HN 0.684 nan 8.310 nan 0.000 0.533 24 N N 0.304 119.056 118.700 0.087 0.000 2.280 24 N HA 0.136 4.880 4.740 0.006 0.000 0.192 24 N C 0.812 176.370 175.510 0.080 0.000 1.109 24 N CA 0.016 53.110 53.050 0.074 0.000 0.855 24 N CB -0.127 38.384 38.487 0.040 0.000 0.974 24 N HN 0.552 nan 8.380 nan 0.000 0.482 25 Y N 1.398 121.691 120.300 -0.012 0.000 2.081 25 Y HA -0.335 4.219 4.550 0.007 0.000 0.280 25 Y C 2.354 178.218 175.900 -0.060 0.000 1.163 25 Y CA 1.717 59.790 58.100 -0.044 0.000 1.135 25 Y CB -0.422 38.013 38.460 -0.042 0.000 0.970 25 Y HN 0.044 nan 8.280 nan 0.000 0.498 26 c N 0.855 119.498 118.600 0.071 0.000 2.429 26 c HA -0.176 4.398 4.570 0.006 0.000 0.277 26 c C 2.525 176.537 174.090 -0.131 0.000 1.262 26 c CA 1.247 57.548 56.329 -0.047 0.000 1.733 26 c CB -1.377 41.206 42.510 0.120 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.483 27 N N 0.633 119.344 118.700 0.020 0.000 2.104 27 N HA -0.163 4.581 4.740 0.006 0.000 0.190 27 N C 1.897 177.375 175.510 -0.053 0.000 1.024 27 N CA 1.156 54.247 53.050 0.068 0.000 0.853 27 N CB -0.674 37.871 38.487 0.095 0.000 1.008 27 N HN 0.625 nan 8.380 nan 0.000 0.424 28 Q N 0.359 120.082 119.800 -0.129 0.000 2.016 28 Q HA -0.057 4.287 4.340 0.006 0.000 0.200 28 Q C 1.752 177.590 176.000 -0.270 0.000 0.978 28 Q CA 1.061 56.758 55.803 -0.176 0.000 0.833 28 Q CB -0.054 28.576 28.738 -0.180 0.000 0.895 28 Q HN 0.256 nan 8.270 nan 0.000 0.427 29 M N -0.073 119.235 119.600 -0.487 0.000 2.175 29 M HA -0.107 4.376 4.480 0.006 0.000 0.264 29 M C 2.191 178.333 176.300 -0.263 0.000 1.063 29 M CA 1.034 55.993 55.300 -0.568 0.000 1.119 29 M CB -0.752 31.108 32.600 -1.233 0.000 1.377 29 M HN 0.250 nan 8.290 nan 0.000 0.415 30 M N -0.319 119.157 119.600 -0.206 0.000 2.213 30 M HA -0.178 4.306 4.480 0.006 0.000 0.263 30 M C 2.058 178.324 176.300 -0.058 0.000 1.062 30 M CA 1.476 56.700 55.300 -0.127 0.000 1.105 30 M CB -1.177 31.177 32.600 -0.410 0.000 1.385 30 M HN 0.237 nan 8.290 nan 0.000 0.417 31 K N 0.552 120.913 120.400 -0.065 0.000 2.044 31 K HA -0.086 4.237 4.320 0.006 0.000 0.204 31 K C 2.155 178.736 176.600 -0.030 0.000 1.049 31 K CA 1.624 57.900 56.287 -0.020 0.000 0.945 31 K CB 0.044 32.534 32.500 -0.016 0.000 0.724 31 K HN 0.326 nan 8.250 nan 0.000 0.440 32 S N 0.387 116.045 115.700 -0.070 0.000 2.419 32 S HA -0.086 4.388 4.470 0.006 0.000 0.235 32 S C 1.623 176.201 174.600 -0.036 0.000 1.019 32 S CA 0.672 58.834 58.200 -0.063 0.000 0.982 32 S CB -0.195 62.946 63.200 -0.099 0.000 0.789 32 S HN 0.204 nan 8.310 nan 0.000 0.490 33 R N 1.500 121.988 120.500 -0.020 0.000 2.334 33 R HA 0.249 4.593 4.340 0.006 0.000 0.220 33 R C -0.108 176.207 176.300 0.024 0.000 0.917 33 R CA 0.074 56.188 56.100 0.022 0.000 1.073 33 R CB -0.997 29.361 30.300 0.098 0.000 1.056 33 R HN 0.460 nan 8.270 nan 0.000 0.506 34 N N 0.365 119.076 118.700 0.018 0.000 2.776 34 N HA -0.173 4.570 4.740 0.006 0.000 0.249 34 N C 0.286 175.819 175.510 0.037 0.000 1.111 34 N CA 0.531 53.599 53.050 0.029 0.000 0.711 34 N CB -1.583 36.919 38.487 0.026 0.000 1.065 34 N HN 0.280 nan 8.380 nan 0.000 0.556 35 L N -0.313 120.932 121.223 0.036 0.000 2.592 35 L HA 0.100 4.444 4.340 0.006 0.000 0.227 35 L C 1.629 178.552 176.870 0.088 0.000 1.127 35 L CA 1.244 56.106 54.840 0.037 0.000 0.884 35 L CB 0.091 42.148 42.059 -0.004 0.000 1.065 35 L HN 0.298 nan 8.230 nan 0.000 0.457 36 T N -5.775 108.851 114.554 0.120 0.000 3.200 36 T HA 0.105 4.458 4.350 0.006 0.000 0.284 36 T C 1.448 176.312 174.700 0.273 0.000 1.009 36 T CA -0.453 61.776 62.100 0.215 0.000 0.907 36 T CB 0.349 69.350 68.868 0.222 0.000 1.120 36 T HN -0.050 nan 8.240 nan 0.000 0.534 37 K N 1.836 122.339 120.400 0.172 0.000 1.977 37 K HA -0.144 4.179 4.320 0.006 0.000 0.218 37 K C 1.083 177.790 176.600 0.179 0.000 1.051 37 K CA 2.117 58.502 56.287 0.163 0.000 0.953 37 K CB -0.257 32.293 32.500 0.082 0.000 0.727 37 K HN 0.305 nan 8.250 nan 0.000 0.445 38 D N -0.134 120.271 120.400 0.008 0.000 2.346 38 D HA 0.005 4.649 4.640 0.006 0.000 0.206 38 D C 0.559 176.495 176.300 -0.608 0.000 1.001 38 D CA 0.409 54.296 54.000 -0.190 0.000 0.871 38 D CB 0.524 41.250 40.800 -0.123 0.000 0.943 38 D HN 0.323 nan 8.370 nan 0.000 0.518 39 R N -1.237 119.026 120.500 -0.396 0.000 2.756 39 R HA 0.385 4.728 4.340 0.006 0.000 0.273 39 R C -1.319 175.031 176.300 0.083 0.000 1.030 39 R CA -0.705 55.153 56.100 -0.403 0.000 0.887 39 R CB 0.237 30.392 30.300 -0.240 0.000 1.274 39 R HN -0.162 nan 8.270 nan 0.000 0.461 40 c N 1.671 120.369 118.600 0.164 0.000 2.281 40 c HA 0.322 4.895 4.570 0.006 0.000 0.336 40 c C 0.629 174.826 174.090 0.177 0.000 1.217 40 c CA -0.456 56.014 56.329 0.235 0.000 1.730 40 c CB -0.361 42.246 42.510 0.161 0.000 2.338 40 c HN 0.592 nan 8.230 nan 0.000 0.521 41 K N 5.090 125.613 120.400 0.204 0.000 2.416 41 K HA 0.077 4.401 4.320 0.006 0.000 0.283 41 K C -1.255 175.477 176.600 0.220 0.000 1.037 41 K CA -0.778 55.592 56.287 0.138 0.000 0.995 41 K CB 0.888 33.432 32.500 0.074 0.000 0.938 41 K HN 0.386 nan 8.250 nan 0.000 0.475 42 P HA -0.084 nan 4.420 nan 0.000 0.217 42 P C -0.296 177.105 177.300 0.170 0.000 1.151 42 P CA 0.600 63.778 63.100 0.131 0.000 0.828 42 P CB 0.320 32.052 31.700 0.055 0.000 0.788 43 V N -0.627 119.345 119.914 0.097 0.000 2.888 43 V HA 0.533 4.657 4.120 0.006 0.000 0.309 43 V C -0.800 175.255 176.094 -0.066 0.000 1.114 43 V CA -0.585 61.738 62.300 0.039 0.000 0.940 43 V CB 2.068 33.892 31.823 0.001 0.000 1.021 43 V HN -0.015 nan 8.190 nan 0.000 0.426 44 N N 0.758 119.366 118.700 -0.154 0.000 2.504 44 N HA 0.646 5.390 4.740 0.006 0.000 0.268 44 N C -1.392 173.852 175.510 -0.444 0.000 1.184 44 N CA -0.278 52.567 53.050 -0.343 0.000 0.875 44 N CB 2.531 40.755 38.487 -0.438 0.000 1.630 44 N HN 0.655 nan 8.380 nan 0.000 0.486 45 T N 1.957 116.120 114.554 -0.651 0.000 2.824 45 T HA 0.551 4.905 4.350 0.006 0.000 0.282 45 T C -1.178 173.091 174.700 -0.718 0.000 0.993 45 T CA -0.215 61.495 62.100 -0.650 0.000 0.967 45 T CB 0.296 68.587 68.868 -0.961 0.000 0.960 45 T HN 0.245 nan 8.240 nan 0.000 0.441 46 F N 1.527 121.339 119.950 -0.230 0.000 2.480 46 F HA 0.640 5.170 4.527 0.005 0.000 0.329 46 F C -0.004 175.609 175.800 -0.311 0.000 1.091 46 F CA -0.981 56.890 58.000 -0.215 0.000 0.972 46 F CB 1.585 40.514 39.000 -0.119 0.000 1.150 46 F HN 0.177 nan 8.300 nan 0.000 0.467 47 V N 2.927 122.806 119.914 -0.058 0.000 2.417 47 V HA 0.261 4.385 4.120 0.006 0.000 0.291 47 V C -0.312 175.654 176.094 -0.213 0.000 1.024 47 V CA -0.846 61.407 62.300 -0.078 0.000 0.861 47 V CB 1.253 33.158 31.823 0.137 0.000 0.985 47 V HN 0.635 nan 8.190 nan 0.000 0.436 48 H N 4.203 123.332 119.070 0.098 0.000 2.508 48 H HA 0.506 5.066 4.556 0.006 0.000 0.224 48 H C -0.290 175.067 175.328 0.048 0.000 1.723 48 H CA -0.188 55.894 56.048 0.057 0.000 1.251 48 H CB 0.364 30.130 29.762 0.006 0.000 1.627 48 H HN 0.638 nan 8.280 nan 0.000 0.543 49 E N 0.605 120.876 120.200 0.118 0.000 2.446 49 E HA 0.201 4.555 4.350 0.006 0.000 0.276 49 E C -0.074 176.571 176.600 0.075 0.000 0.969 49 E CA -0.790 55.664 56.400 0.089 0.000 0.800 49 E CB 1.868 31.613 29.700 0.074 0.000 1.341 49 E HN 0.361 nan 8.360 nan 0.000 0.460 50 S N 0.113 115.849 115.700 0.059 0.000 2.579 50 S HA 0.035 4.509 4.470 0.006 0.000 0.275 50 S C 1.183 175.814 174.600 0.052 0.000 1.345 50 S CA -0.502 57.729 58.200 0.051 0.000 1.031 50 S CB 0.592 63.816 63.200 0.040 0.000 0.892 50 S HN 0.534 nan 8.310 nan 0.000 0.529 51 L N 2.602 123.856 121.223 0.052 0.000 2.042 51 L HA 0.031 4.374 4.340 0.006 0.000 0.210 51 L C 2.618 179.510 176.870 0.036 0.000 1.076 51 L CA 2.441 57.315 54.840 0.058 0.000 0.749 51 L CB -1.662 40.431 42.059 0.056 0.000 0.893 51 L HN 0.961 nan 8.230 nan 0.000 0.432 52 A N -0.857 121.978 122.820 0.026 0.000 1.908 52 A HA -0.248 4.075 4.320 0.006 0.000 0.218 52 A C 1.992 179.579 177.584 0.006 0.000 1.181 52 A CA 2.021 54.066 52.037 0.012 0.000 0.627 52 A CB -0.881 18.127 19.000 0.013 0.000 0.818 52 A HN 0.538 nan 8.150 nan 0.000 0.445 53 D N -0.681 119.729 120.400 0.017 0.000 2.178 53 D HA -0.052 4.591 4.640 0.006 0.000 0.202 53 D C 1.960 178.259 176.300 -0.002 0.000 0.974 53 D CA 1.111 55.119 54.000 0.014 0.000 0.841 53 D CB -0.149 40.668 40.800 0.029 0.000 0.953 53 D HN 0.241 nan 8.370 nan 0.000 0.478 54 V N 0.475 120.395 119.914 0.009 0.000 2.407 54 V HA -0.178 3.946 4.120 0.006 0.000 0.245 54 V C 2.359 178.409 176.094 -0.074 0.000 1.041 54 V CA 1.262 63.558 62.300 -0.007 0.000 1.040 54 V CB -0.415 31.449 31.823 0.069 0.000 0.671 54 V HN 0.161 nan 8.190 nan 0.000 0.455 55 Q N 0.066 119.829 119.800 -0.062 0.000 2.124 55 Q HA -0.173 4.170 4.340 0.006 0.000 0.202 55 Q C 2.344 178.261 176.000 -0.138 0.000 0.977 55 Q CA 1.672 57.405 55.803 -0.117 0.000 0.850 55 Q CB -0.399 28.297 28.738 -0.070 0.000 0.901 55 Q HN 0.668 nan 8.270 nan 0.000 0.429 56 A N 0.266 123.029 122.820 -0.094 0.000 2.125 56 A HA -0.113 4.211 4.320 0.006 0.000 0.219 56 A C 2.175 179.669 177.584 -0.150 0.000 1.156 56 A CA 0.932 52.913 52.037 -0.093 0.000 0.671 56 A CB -0.407 18.567 19.000 -0.043 0.000 0.794 56 A HN 0.219 nan 8.150 nan 0.000 0.459 57 V N -1.057 118.753 119.914 -0.173 0.000 2.720 57 V HA -0.284 3.839 4.120 0.006 0.000 0.256 57 V C 2.269 178.173 176.094 -0.315 0.000 1.082 57 V CA 1.715 63.889 62.300 -0.209 0.000 1.101 57 V CB -1.099 30.625 31.823 -0.164 0.000 0.693 57 V HN 0.716 nan 8.190 nan 0.000 0.479 58 c N -0.355 118.000 118.600 -0.409 0.000 2.466 58 c HA -0.028 4.546 4.570 0.006 0.000 0.283 58 c C 2.493 176.114 174.090 -0.783 0.000 1.472 58 c CA 0.975 56.858 56.329 -0.744 0.000 1.765 58 c CB -1.333 40.842 42.510 -0.558 0.000 1.724 58 c HN 0.540 nan 8.230 nan 0.000 0.560 59 S N -0.660 114.804 115.700 -0.394 0.000 2.578 59 S HA 0.103 4.577 4.470 0.006 0.000 0.231 59 S C 0.974 175.504 174.600 -0.116 0.000 0.994 59 S CA -0.098 57.986 58.200 -0.193 0.000 0.956 59 S CB 0.205 63.351 63.200 -0.091 0.000 0.870 59 S HN 0.686 nan 8.310 nan 0.000 0.494 60 Q N 1.040 120.710 119.800 -0.217 0.000 2.931 60 Q HA 0.326 4.670 4.340 0.006 0.000 0.198 60 Q C -0.004 175.935 176.000 -0.102 0.000 1.137 60 Q CA -0.562 54.966 55.803 -0.459 0.000 0.590 60 Q CB 0.066 28.263 28.738 -0.902 0.000 4.856 60 Q HN -0.100 nan 8.270 nan 0.000 0.348 61 K N 2.268 122.551 120.400 -0.194 0.000 2.338 61 K HA 0.025 4.348 4.320 0.006 0.000 0.290 61 K C -0.576 176.050 176.600 0.043 0.000 1.069 61 K CA 0.244 56.576 56.287 0.075 0.000 0.941 61 K CB -0.160 32.404 32.500 0.107 0.000 1.023 61 K HN 0.398 nan 8.250 nan 0.000 0.477 62 N N 4.137 122.831 118.700 -0.009 0.000 2.442 62 N HA 0.178 4.922 4.740 0.006 0.000 0.265 62 N C -0.674 174.691 175.510 -0.241 0.000 1.138 62 N CA -0.346 52.493 53.050 -0.351 0.000 0.956 62 N CB 0.516 38.855 38.487 -0.246 0.000 1.067 62 N HN 0.345 nan 8.380 nan 0.000 0.474 63 V N 0.436 120.175 119.914 -0.291 0.000 3.160 63 V HA 0.822 4.945 4.120 0.006 0.000 0.310 63 V C -0.078 175.925 176.094 -0.152 0.000 1.181 63 V CA -1.243 60.964 62.300 -0.156 0.000 1.047 63 V CB 0.908 32.674 31.823 -0.095 0.000 1.068 63 V HN 0.671 nan 8.190 nan 0.000 0.441 64 A N 0.151 122.919 122.820 -0.086 0.000 2.371 64 A HA 0.588 4.912 4.320 0.006 0.000 0.257 64 A C 0.329 177.892 177.584 -0.035 0.000 1.089 64 A CA -0.127 51.873 52.037 -0.061 0.000 0.794 64 A CB -0.023 18.955 19.000 -0.036 0.000 1.029 64 A HN 1.146 nan 8.150 nan 0.000 0.488 65 c N 1.555 120.145 118.600 -0.017 0.000 2.534 65 c HA 0.236 4.810 4.570 0.006 0.000 0.385 65 c C 2.029 176.139 174.090 0.035 0.000 1.264 65 c CA -0.609 55.739 56.329 0.031 0.000 2.342 65 c CB 0.526 43.065 42.510 0.049 0.000 2.564 65 c HN 1.019 nan 8.230 nan 0.000 0.603 66 K N 1.540 121.977 120.400 0.062 0.000 2.173 66 K HA -0.209 4.114 4.320 0.006 0.000 0.207 66 K C 1.414 178.035 176.600 0.036 0.000 1.046 66 K CA 2.182 58.499 56.287 0.050 0.000 0.929 66 K CB -0.364 32.176 32.500 0.067 0.000 0.720 66 K HN 0.836 nan 8.250 nan 0.000 0.453 67 N N -1.051 117.670 118.700 0.035 0.000 2.461 67 N HA -0.018 4.726 4.740 0.006 0.000 0.188 67 N C 0.997 176.508 175.510 0.001 0.000 1.134 67 N CA 0.479 53.537 53.050 0.013 0.000 0.878 67 N CB 0.553 39.037 38.487 -0.004 0.000 0.972 67 N HN 0.129 nan 8.380 nan 0.000 0.456 68 G N -0.400 108.401 108.800 0.002 0.000 2.199 68 G HA2 -0.283 3.680 3.960 0.006 0.000 0.254 68 G HA3 -0.283 3.680 3.960 0.006 0.000 0.254 68 G C -0.039 174.853 174.900 -0.014 0.000 0.982 68 G CA -0.057 45.040 45.100 -0.006 0.000 0.632 68 G HN 0.358 nan 8.290 nan 0.000 0.529 69 Q N 0.401 120.192 119.800 -0.016 0.000 2.417 69 Q HA 0.454 4.797 4.340 0.006 0.000 0.241 69 Q C 1.403 177.385 176.000 -0.030 0.000 1.008 69 Q CA 0.952 56.742 55.803 -0.021 0.000 0.901 69 Q CB 0.974 29.696 28.738 -0.027 0.000 1.259 69 Q HN 0.615 nan 8.270 nan 0.000 0.489 70 T N -1.837 112.697 114.554 -0.032 0.000 3.243 70 T HA 0.081 4.434 4.350 0.006 0.000 0.264 70 T C 0.352 175.000 174.700 -0.086 0.000 1.000 70 T CA -0.490 61.572 62.100 -0.063 0.000 0.901 70 T CB -0.290 68.545 68.868 -0.055 0.000 1.083 70 T HN 0.502 nan 8.240 nan 0.000 0.559 71 N N 0.326 119.001 118.700 -0.041 0.000 2.320 71 N HA 0.159 4.903 4.740 0.006 0.000 0.237 71 N C -0.379 175.105 175.510 -0.043 0.000 1.129 71 N CA -0.467 52.599 53.050 0.027 0.000 0.854 71 N CB -0.756 37.810 38.487 0.131 0.000 1.083 71 N HN 0.300 nan 8.380 nan 0.000 0.504 72 c N 0.596 119.060 118.600 -0.228 0.000 2.364 72 c HA 0.579 5.153 4.570 0.006 0.000 0.356 72 c C -0.640 173.129 174.090 -0.536 0.000 1.201 72 c CA -0.347 55.872 56.329 -0.182 0.000 2.227 72 c CB -0.357 42.109 42.510 -0.074 0.000 2.387 72 c HN 0.413 nan 8.230 nan 0.000 0.546 73 Y N 0.645 120.900 120.300 -0.074 0.000 2.457 73 Y HA 0.482 5.035 4.550 0.006 0.000 0.343 73 Y C -0.070 175.768 175.900 -0.104 0.000 0.994 73 Y CA -0.492 57.553 58.100 -0.092 0.000 1.031 73 Y CB 1.217 39.602 38.460 -0.125 0.000 1.246 73 Y HN 0.623 nan 8.280 nan 0.000 0.449 74 Q N 1.994 121.812 119.800 0.030 0.000 2.282 74 Q HA 0.537 4.880 4.340 0.006 0.000 0.260 74 Q C -0.612 175.371 176.000 -0.028 0.000 0.964 74 Q CA -0.885 54.924 55.803 0.010 0.000 0.880 74 Q CB 1.315 30.052 28.738 -0.002 0.000 1.286 74 Q HN 0.790 nan 8.270 nan 0.000 0.445 75 S N 3.108 118.822 115.700 0.022 0.000 2.549 75 S HA 0.051 4.525 4.470 0.006 0.000 0.283 75 S C 0.389 175.085 174.600 0.160 0.000 1.320 75 S CA -0.362 57.844 58.200 0.010 0.000 1.058 75 S CB 0.348 63.591 63.200 0.071 0.000 0.882 75 S HN 0.670 nan 8.310 nan 0.000 0.498 76 Y N 2.322 122.711 120.300 0.149 0.000 2.242 76 Y HA 0.007 4.561 4.550 0.006 0.000 0.291 76 Y C 1.906 177.953 175.900 0.245 0.000 1.137 76 Y CA 0.737 58.927 58.100 0.150 0.000 1.181 76 Y CB -0.937 37.577 38.460 0.090 0.000 0.989 76 Y HN 0.886 nan 8.280 nan 0.000 0.527 77 S N -0.987 114.913 115.700 0.333 0.000 2.747 77 S HA 0.514 4.987 4.470 0.006 0.000 0.300 77 S C 0.146 174.718 174.600 -0.047 0.000 1.121 77 S CA -0.510 57.796 58.200 0.178 0.000 0.995 77 S CB 1.637 64.902 63.200 0.109 0.000 1.113 77 S HN 0.226 nan 8.310 nan 0.000 0.547 78 T N -0.681 113.719 114.554 -0.257 0.000 2.882 78 T HA 0.610 4.964 4.350 0.006 0.000 0.287 78 T C -0.104 174.532 174.700 -0.107 0.000 1.014 78 T CA -0.637 61.248 62.100 -0.358 0.000 1.049 78 T CB 0.046 68.714 68.868 -0.334 0.000 1.001 78 T HN 0.670 nan 8.240 nan 0.000 0.525 79 M N 1.319 120.885 119.600 -0.056 0.000 2.619 79 M HA 0.390 4.874 4.480 0.006 0.000 0.297 79 M C 0.011 176.336 176.300 0.042 0.000 1.229 79 M CA -0.928 54.383 55.300 0.018 0.000 0.860 79 M CB 2.662 35.296 32.600 0.057 0.000 1.741 79 M HN 0.753 nan 8.290 nan 0.000 0.462 80 S N 2.303 118.049 115.700 0.076 0.000 2.481 80 S HA 0.538 5.012 4.470 0.006 0.000 0.276 80 S C -0.785 173.928 174.600 0.187 0.000 1.247 80 S CA -0.567 57.703 58.200 0.117 0.000 1.053 80 S CB -0.424 62.852 63.200 0.127 0.000 0.925 80 S HN 0.457 nan 8.310 nan 0.000 0.491 81 I N 2.182 122.846 120.570 0.156 0.000 3.042 81 I HA 0.756 4.929 4.170 0.006 0.000 0.310 81 I C -0.712 175.478 176.117 0.122 0.000 1.117 81 I CA -0.496 60.869 61.300 0.109 0.000 1.003 81 I CB 2.276 40.301 38.000 0.042 0.000 1.228 81 I HN 0.347 nan 8.210 nan 0.000 0.443 82 T N 2.086 116.693 114.554 0.089 0.000 2.890 82 T HA 0.400 4.753 4.350 0.006 0.000 0.295 82 T C -1.274 173.484 174.700 0.096 0.000 0.993 82 T CA -0.364 61.811 62.100 0.125 0.000 0.979 82 T CB 0.817 69.798 68.868 0.189 0.000 0.967 82 T HN 0.551 nan 8.240 nan 0.000 0.441 83 D N 1.975 122.403 120.400 0.046 0.000 2.249 83 D HA 0.371 5.014 4.640 0.006 0.000 0.246 83 D C -0.444 175.902 176.300 0.076 0.000 1.114 83 D CA -0.205 53.796 54.000 0.001 0.000 0.854 83 D CB 1.041 41.828 40.800 -0.020 0.000 1.132 83 D HN 0.496 nan 8.370 nan 0.000 0.461 84 c N 3.339 121.974 118.600 0.057 0.000 2.319 84 c HA 0.587 5.160 4.570 0.006 0.000 0.323 84 c C 0.437 174.630 174.090 0.172 0.000 1.277 84 c CA -0.801 55.600 56.329 0.119 0.000 1.517 84 c CB 0.356 42.876 42.510 0.017 0.000 2.206 84 c HN 0.516 nan 8.230 nan 0.000 0.486 85 R N 1.958 122.629 120.500 0.286 0.000 2.574 85 R HA 0.325 4.668 4.340 0.006 0.000 0.288 85 R C -0.542 175.889 176.300 0.218 0.000 1.004 85 R CA -0.366 55.884 56.100 0.250 0.000 0.895 85 R CB 1.159 31.524 30.300 0.107 0.000 1.191 85 R HN 0.825 nan 8.270 nan 0.000 0.444 86 E N 1.751 121.973 120.200 0.036 0.000 2.414 86 E HA -0.015 4.339 4.350 0.006 0.000 0.263 86 E C -0.156 176.355 176.600 -0.149 0.000 1.000 86 E CA 0.492 56.696 56.400 -0.327 0.000 0.914 86 E CB 0.802 30.337 29.700 -0.275 0.000 0.948 86 E HN 0.614 nan 8.360 nan 0.000 0.444 87 T N 0.098 114.551 114.554 -0.168 0.000 2.849 87 T HA 0.211 4.564 4.350 0.006 0.000 0.284 87 T C 1.360 176.015 174.700 -0.074 0.000 1.004 87 T CA -0.425 61.626 62.100 -0.080 0.000 1.021 87 T CB 1.464 70.295 68.868 -0.062 0.000 1.013 87 T HN 0.501 nan 8.240 nan 0.000 0.527 88 G N 0.444 109.218 108.800 -0.043 0.000 2.462 88 G HA2 -0.119 3.845 3.960 0.006 0.000 0.220 88 G HA3 -0.119 3.845 3.960 0.006 0.000 0.220 88 G C 1.124 176.001 174.900 -0.037 0.000 1.121 88 G CA 0.633 45.712 45.100 -0.034 0.000 0.758 88 G HN 0.972 nan 8.290 nan 0.000 0.559 89 S N -0.349 115.326 115.700 -0.041 0.000 2.519 89 S HA 0.503 4.977 4.470 0.006 0.000 0.245 89 S C 0.240 174.808 174.600 -0.054 0.000 1.152 89 S CA -0.180 57.997 58.200 -0.038 0.000 1.175 89 S CB 0.554 63.736 63.200 -0.030 0.000 0.829 89 S HN 0.210 nan 8.310 nan 0.000 0.472 90 S N 1.228 116.884 115.700 -0.074 0.000 2.472 90 S HA 0.648 5.122 4.470 0.006 0.000 0.303 90 S C -0.899 173.666 174.600 -0.058 0.000 1.099 90 S CA -0.577 57.564 58.200 -0.099 0.000 1.077 90 S CB 0.991 64.074 63.200 -0.194 0.000 1.031 90 S HN 0.496 nan 8.310 nan 0.000 0.487 91 K N 3.009 123.386 120.400 -0.038 0.000 2.535 91 K HA 0.228 4.551 4.320 0.006 0.000 0.250 91 K C -1.646 174.973 176.600 0.031 0.000 0.948 91 K CA -0.668 55.623 56.287 0.008 0.000 0.796 91 K CB 1.547 34.048 32.500 0.001 0.000 1.216 91 K HN 0.735 nan 8.250 nan 0.000 0.432 92 Y N 5.063 125.348 120.300 -0.024 0.000 2.610 92 Y HA 0.078 4.628 4.550 0.000 0.000 0.332 92 Y C -1.456 174.441 175.900 -0.005 0.000 1.201 92 Y CA -0.734 57.361 58.100 -0.008 0.000 1.465 92 Y CB 0.842 39.302 38.460 0.001 0.000 1.283 92 Y HN 0.497 nan 8.280 nan 0.000 0.563 93 P HA 0.140 nan 4.420 nan 0.000 0.258 93 P C -1.073 175.965 177.300 -0.437 0.000 1.416 93 P CA 0.303 62.684 63.100 -1.198 0.000 0.927 93 P CB 0.008 31.068 31.700 -1.066 0.000 1.444 94 N N 0.005 118.574 118.700 -0.219 0.000 3.234 94 N HA 0.140 4.883 4.740 0.006 0.000 0.272 94 N C -0.585 174.878 175.510 -0.079 0.000 1.254 94 N CA -0.285 52.693 53.050 -0.121 0.000 1.087 94 N CB -0.246 38.190 38.487 -0.085 0.000 1.356 94 N HN 0.084 nan 8.380 nan 0.000 0.511 95 c N 1.495 120.064 118.600 -0.053 0.000 2.632 95 c HA 0.613 5.186 4.570 0.006 0.000 0.415 95 c C 0.903 174.956 174.090 -0.062 0.000 1.332 95 c CA -0.735 55.568 56.329 -0.043 0.000 1.874 95 c CB -1.085 41.500 42.510 0.125 0.000 2.596 95 c HN 0.560 nan 8.230 nan 0.000 0.590 96 A N 3.351 126.024 122.820 -0.246 0.000 2.374 96 A HA 0.812 5.135 4.320 0.006 0.000 0.305 96 A C -1.408 175.944 177.584 -0.387 0.000 1.053 96 A CA -0.362 51.577 52.037 -0.164 0.000 0.726 96 A CB 0.715 19.658 19.000 -0.095 0.000 1.229 96 A HN 0.798 nan 8.150 nan 0.000 0.431 97 Y N 0.592 120.908 120.300 0.027 0.000 2.499 97 Y HA 0.540 5.093 4.550 0.005 0.000 0.347 97 Y C 0.272 176.198 175.900 0.043 0.000 0.987 97 Y CA -0.660 57.462 58.100 0.038 0.000 1.044 97 Y CB 2.239 40.731 38.460 0.053 0.000 1.245 97 Y HN 0.699 nan 8.280 nan 0.000 0.461 98 K N 1.194 121.714 120.400 0.199 0.000 2.201 98 K HA 0.430 4.754 4.320 0.006 0.000 0.278 98 K C -0.998 175.701 176.600 0.165 0.000 1.027 98 K CA -0.255 56.113 56.287 0.136 0.000 0.909 98 K CB 0.713 33.265 32.500 0.085 0.000 1.062 98 K HN 0.698 nan 8.250 nan 0.000 0.465 99 T N 3.215 117.853 114.554 0.140 0.000 2.749 99 T HA 0.238 4.592 4.350 0.006 0.000 0.287 99 T C -0.936 173.816 174.700 0.087 0.000 0.970 99 T CA -0.388 61.799 62.100 0.146 0.000 0.980 99 T CB 1.240 70.208 68.868 0.166 0.000 0.924 99 T HN 0.527 nan 8.240 nan 0.000 0.456 100 T N 3.749 118.347 114.554 0.075 0.000 2.864 100 T HA 0.349 4.702 4.350 0.006 0.000 0.299 100 T C -0.337 174.377 174.700 0.023 0.000 1.011 100 T CA -0.742 61.381 62.100 0.038 0.000 0.975 100 T CB 1.461 70.349 68.868 0.033 0.000 0.962 100 T HN 0.477 nan 8.240 nan 0.000 0.448 101 Q N 2.619 122.418 119.800 -0.003 0.000 2.261 101 Q HA 0.720 5.063 4.340 0.006 0.000 0.252 101 Q C -0.843 175.154 176.000 -0.006 0.000 0.915 101 Q CA -0.243 55.548 55.803 -0.020 0.000 0.915 101 Q CB 0.827 29.522 28.738 -0.072 0.000 1.204 101 Q HN 0.881 nan 8.270 nan 0.000 0.421 102 A N 3.931 126.755 122.820 0.007 0.000 2.599 102 A HA 0.603 4.926 4.320 0.006 0.000 0.290 102 A C -1.567 176.025 177.584 0.014 0.000 1.101 102 A CA -0.961 51.081 52.037 0.007 0.000 0.674 102 A CB 1.436 20.442 19.000 0.011 0.000 1.277 102 A HN 0.782 nan 8.150 nan 0.000 0.419 103 N N 0.604 119.305 118.700 0.003 0.000 2.479 103 N HA 0.605 5.349 4.740 0.006 0.000 0.261 103 N C -0.345 175.147 175.510 -0.029 0.000 0.979 103 N CA 0.068 53.112 53.050 -0.011 0.000 0.930 103 N CB 1.686 40.160 38.487 -0.023 0.000 1.172 103 N HN 1.016 nan 8.380 nan 0.000 0.499 104 K N 0.774 121.156 120.400 -0.031 0.000 2.509 104 K HA 0.488 4.812 4.320 0.006 0.000 0.266 104 K C -1.061 175.502 176.600 -0.062 0.000 0.987 104 K CA -0.719 55.550 56.287 -0.030 0.000 0.868 104 K CB 0.844 33.372 32.500 0.047 0.000 1.421 104 K HN 0.603 nan 8.250 nan 0.000 0.444 105 H N 0.164 119.281 119.070 0.078 0.000 2.582 105 H HA 0.548 5.108 4.556 0.006 0.000 0.345 105 H C 0.636 176.026 175.328 0.104 0.000 1.104 105 H CA 0.366 56.462 56.048 0.080 0.000 1.390 105 H CB 0.713 30.517 29.762 0.070 0.000 1.461 105 H HN 0.706 nan 8.280 nan 0.000 0.551 106 I N 0.059 120.752 120.570 0.205 0.000 2.607 106 I HA 0.536 4.710 4.170 0.006 0.000 0.305 106 I C -0.762 175.417 176.117 0.103 0.000 0.995 106 I CA -0.938 60.486 61.300 0.207 0.000 1.148 106 I CB 1.514 39.615 38.000 0.168 0.000 1.323 106 I HN 0.357 nan 8.210 nan 0.000 0.461 107 I N 5.357 125.980 120.570 0.088 0.000 2.418 107 I HA 0.514 4.687 4.170 0.006 0.000 0.287 107 I C -0.367 175.692 176.117 -0.098 0.000 1.008 107 I CA -0.684 60.623 61.300 0.012 0.000 1.104 107 I CB 1.949 39.977 38.000 0.047 0.000 1.264 107 I HN 0.578 nan 8.210 nan 0.000 0.438 108 V N 2.678 122.512 119.914 -0.133 0.000 3.040 108 V HA 0.964 5.088 4.120 0.006 0.000 0.312 108 V C -0.255 175.805 176.094 -0.056 0.000 1.115 108 V CA -0.880 61.288 62.300 -0.218 0.000 0.998 108 V CB 1.762 33.331 31.823 -0.424 0.000 1.042 108 V HN 0.730 nan 8.190 nan 0.000 0.433 109 A N 1.481 124.313 122.820 0.020 0.000 2.290 109 A HA 0.784 5.108 4.320 0.006 0.000 0.310 109 A C -0.113 177.396 177.584 -0.125 0.000 1.202 109 A CA -0.335 51.754 52.037 0.087 0.000 0.837 109 A CB 0.401 19.559 19.000 0.262 0.000 1.139 109 A HN 1.173 nan 8.150 nan 0.000 0.509 110 c N 1.452 119.932 118.600 -0.200 0.000 2.529 110 c HA 0.902 5.476 4.570 0.006 0.000 0.329 110 c C 0.005 173.738 174.090 -0.594 0.000 1.194 110 c CA -0.518 55.453 56.329 -0.596 0.000 1.779 110 c CB 0.964 42.778 42.510 -1.160 0.000 2.322 110 c HN 0.958 nan 8.230 nan 0.000 0.500 111 E N 0.035 119.907 120.200 -0.548 0.000 2.416 111 E HA 0.566 4.919 4.350 0.006 0.000 0.280 111 E C -0.270 176.341 176.600 0.018 0.000 1.055 111 E CA -0.361 55.970 56.400 -0.114 0.000 0.825 111 E CB 1.801 31.481 29.700 -0.034 0.000 1.312 111 E HN 1.330 nan 8.360 nan 0.000 0.452 112 G N 1.428 110.332 108.800 0.173 0.000 2.681 112 G HA2 -0.203 3.760 3.960 0.006 0.000 0.220 112 G HA3 -0.203 3.760 3.960 0.006 0.000 0.220 112 G C -0.850 174.148 174.900 0.164 0.000 1.353 112 G CA -0.326 44.848 45.100 0.123 0.000 0.872 112 G HN 0.464 nan 8.290 nan 0.000 0.557 113 N N 1.259 120.006 118.700 0.080 0.000 2.558 113 N HA 0.474 5.217 4.740 0.006 0.000 0.285 113 N C -2.116 173.413 175.510 0.033 0.000 1.112 113 N CA -0.738 52.346 53.050 0.056 0.000 0.857 113 N CB 1.491 39.993 38.487 0.026 0.000 1.376 113 N HN 0.667 nan 8.380 nan 0.000 0.526 114 P HA 0.084 nan 4.420 nan 0.000 0.269 114 P C -0.772 176.581 177.300 0.089 0.000 1.215 114 P CA -0.024 63.103 63.100 0.045 0.000 0.780 114 P CB 0.587 32.298 31.700 0.018 0.000 0.898 115 Y N 2.288 122.541 120.300 -0.079 0.000 2.539 115 Y HA 0.341 4.894 4.550 0.006 0.000 0.352 115 Y C 0.262 176.076 175.900 -0.143 0.000 1.004 115 Y CA -0.447 57.591 58.100 -0.104 0.000 1.278 115 Y CB -0.171 38.218 38.460 -0.118 0.000 1.136 115 Y HN 0.218 nan 8.280 nan 0.000 0.528 116 V N 3.915 123.670 119.914 -0.265 0.000 3.141 116 V HA 0.768 4.892 4.120 0.006 0.000 0.312 116 V C -2.913 172.894 176.094 -0.479 0.000 1.157 116 V CA -3.339 58.767 62.300 -0.324 0.000 1.041 116 V CB 1.958 33.668 31.823 -0.188 0.000 1.071 116 V HN 0.451 nan 8.190 nan 0.000 0.441 117 P HA 0.322 nan 4.420 nan 0.000 0.276 117 P C 0.443 177.230 177.300 -0.855 0.000 1.230 117 P CA 0.203 62.787 63.100 -0.860 0.000 0.776 117 P CB 1.159 32.072 31.700 -1.311 0.000 0.888 118 V N -0.066 119.527 119.914 -0.534 0.000 3.562 118 V HA 0.335 4.459 4.120 0.006 0.000 0.270 118 V C 0.240 176.401 176.094 0.111 0.000 1.418 118 V CA 0.386 62.584 62.300 -0.170 0.000 1.033 118 V CB -1.055 30.718 31.823 -0.083 0.000 0.820 118 V HN 0.695 nan 8.190 nan 0.000 0.441 119 H N -1.140 117.882 119.070 -0.079 0.000 3.046 119 H HA 0.583 5.143 4.556 0.005 0.000 0.363 119 H C -2.143 173.299 175.328 0.190 0.000 1.203 119 H CA -0.917 55.226 56.048 0.158 0.000 1.169 119 H CB 1.637 31.447 29.762 0.081 0.000 1.851 119 H HN 0.071 nan 8.280 nan 0.000 0.546 120 F N 4.259 124.139 119.950 -0.116 0.000 2.350 120 F HA 0.134 4.664 4.527 0.006 0.000 0.365 120 F C 0.951 176.434 175.800 -0.529 0.000 1.122 120 F CA -0.307 57.593 58.000 -0.166 0.000 1.139 120 F CB 0.872 39.845 39.000 -0.045 0.000 1.220 120 F HN 0.799 nan 8.300 nan 0.000 0.499 121 D N 3.719 123.942 120.400 -0.295 0.000 2.162 121 D HA 0.146 4.789 4.640 0.006 0.000 0.205 121 D C 0.261 176.592 176.300 0.052 0.000 0.964 121 D CA 1.101 54.974 54.000 -0.212 0.000 0.847 121 D CB 0.566 41.325 40.800 -0.069 0.000 0.988 121 D HN 0.565 nan 8.370 nan 0.000 0.480 122 A N -0.806 122.131 122.820 0.194 0.000 2.361 122 A HA 0.463 4.787 4.320 0.006 0.000 0.297 122 A C -1.385 176.336 177.584 0.229 0.000 1.036 122 A CA 0.015 52.140 52.037 0.146 0.000 0.589 122 A CB 0.460 19.510 19.000 0.084 0.000 1.418 122 A HN 0.245 nan 8.150 nan 0.000 0.539 123 S N -0.807 114.975 115.700 0.135 0.000 2.546 123 S HA 0.835 5.308 4.470 0.006 0.000 0.274 123 S C -0.863 173.805 174.600 0.113 0.000 1.121 123 S CA -0.239 58.053 58.200 0.153 0.000 0.887 123 S CB 1.373 64.650 63.200 0.128 0.000 1.094 123 S HN 1.751 nan 8.310 nan 0.000 0.474 124 V N 0.000 120.005 119.914 0.151 0.000 2.409 124 V HA 0.000 4.123 4.120 0.006 0.000 0.244 124 V CA 0.000 62.389 62.300 0.149 0.000 1.235 124 V CB 0.000 31.908 31.823 0.142 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556