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 1jvv_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA 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 0.016 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.806 122.017 120.200 0.018 0.000 2.151 2 E HA 0.538 4.926 4.350 0.063 0.000 0.275 2 E C 0.348 176.965 176.600 0.029 0.000 0.936 2 E CA -0.297 56.116 56.400 0.022 0.000 0.777 2 E CB 1.183 30.895 29.700 0.020 0.000 1.108 2 E HN 0.805 nan 8.360 nan 0.000 0.401 3 T N 1.256 115.830 114.554 0.033 0.000 2.899 3 T HA 0.330 4.718 4.350 0.063 0.000 0.295 3 T C 1.281 176.013 174.700 0.053 0.000 1.033 3 T CA -0.096 62.027 62.100 0.037 0.000 1.084 3 T CB 1.607 70.496 68.868 0.035 0.000 0.979 3 T HN 0.514 nan 8.240 nan 0.000 0.532 4 A N 1.802 124.656 122.820 0.057 0.000 1.940 4 A HA 0.105 4.463 4.320 0.063 0.000 0.219 4 A C 2.613 180.268 177.584 0.118 0.000 1.176 4 A CA 1.856 53.943 52.037 0.084 0.000 0.631 4 A CB -1.482 17.561 19.000 0.070 0.000 0.814 4 A HN 1.241 nan 8.150 nan 0.000 0.446 5 A N -0.291 122.579 122.820 0.083 0.000 1.902 5 A HA 0.188 4.546 4.320 0.063 0.000 0.217 5 A C 2.474 180.147 177.584 0.149 0.000 1.181 5 A CA 1.990 54.084 52.037 0.094 0.000 0.623 5 A CB -0.900 18.123 19.000 0.039 0.000 0.818 5 A HN 1.052 nan 8.150 nan 0.000 0.443 6 A N -0.376 122.505 122.820 0.102 0.000 1.968 6 A HA -0.076 4.282 4.320 0.063 0.000 0.217 6 A C 2.094 179.725 177.584 0.080 0.000 1.169 6 A CA 1.764 53.852 52.037 0.086 0.000 0.638 6 A CB -0.370 18.661 19.000 0.053 0.000 0.812 6 A HN 0.551 nan 8.150 nan 0.000 0.446 7 K N -1.368 119.082 120.400 0.084 0.000 2.148 7 K HA -0.129 4.229 4.320 0.063 0.000 0.204 7 K C 1.724 178.349 176.600 0.043 0.000 1.050 7 K CA 1.420 57.736 56.287 0.048 0.000 0.942 7 K CB -0.313 32.222 32.500 0.059 0.000 0.724 7 K HN 0.392 nan 8.250 nan 0.000 0.446 8 F N 2.194 122.163 119.950 0.032 0.000 2.134 8 F HA -0.128 4.431 4.527 0.054 0.000 0.299 8 F C 1.764 177.593 175.800 0.047 0.000 1.097 8 F CA 1.667 59.723 58.000 0.092 0.000 1.264 8 F CB 0.033 39.112 39.000 0.131 0.000 1.001 8 F HN 0.106 nan 8.300 nan 0.000 0.479 9 E N -0.130 120.152 120.200 0.136 0.000 2.106 9 E HA -0.230 4.158 4.350 0.063 0.000 0.192 9 E C 2.294 178.859 176.600 -0.059 0.000 0.984 9 E CA 0.963 57.388 56.400 0.041 0.000 0.806 9 E CB -0.240 29.533 29.700 0.122 0.000 0.750 9 E HN 0.406 nan 8.360 nan 0.000 0.458 10 R N 1.042 121.503 120.500 -0.065 0.000 2.075 10 R HA -0.157 4.221 4.340 0.063 0.000 0.232 10 R C 2.045 178.267 176.300 -0.129 0.000 1.126 10 R CA 1.542 57.600 56.100 -0.070 0.000 0.963 10 R CB 0.096 30.364 30.300 -0.053 0.000 0.858 10 R HN 0.163 nan 8.270 nan 0.000 0.435 11 Q N -1.469 118.130 119.800 -0.335 0.000 2.250 11 Q HA -0.038 4.340 4.340 0.063 0.000 0.200 11 Q C 1.001 176.440 176.000 -0.935 0.000 0.941 11 Q CA 0.761 56.193 55.803 -0.619 0.000 0.872 11 Q CB 0.491 28.703 28.738 -0.876 0.000 0.965 11 Q HN 0.571 nan 8.270 nan 0.000 0.480 12 H N -1.719 117.058 119.070 -0.489 0.000 2.986 12 H HA 0.272 4.874 4.556 0.077 0.000 0.267 12 H C 0.088 175.276 175.328 -0.234 0.000 1.072 12 H CA 0.094 55.790 56.048 -0.586 0.000 1.202 12 H CB 0.841 30.054 29.762 -0.915 0.000 1.535 12 H HN 0.095 nan 8.280 nan 0.000 0.522 13 M N 1.181 120.764 119.600 -0.029 0.000 2.268 13 M HA 0.243 4.761 4.480 0.063 0.000 0.344 13 M C -0.759 175.608 176.300 0.113 0.000 1.106 13 M CA -0.304 55.036 55.300 0.066 0.000 1.010 13 M CB 1.830 34.471 32.600 0.068 0.000 1.649 13 M HN 0.052 nan 8.290 nan 0.000 0.443 14 D N 0.677 121.149 120.400 0.119 0.000 2.527 14 D HA 0.298 4.976 4.640 0.063 0.000 0.242 14 D C -0.034 176.377 176.300 0.185 0.000 1.285 14 D CA -0.021 54.050 54.000 0.119 0.000 0.886 14 D CB 0.946 41.817 40.800 0.119 0.000 1.402 14 D HN 0.435 nan 8.370 nan 0.000 0.528 15 S N 0.147 115.921 115.700 0.123 0.000 2.522 15 S HA -0.103 4.405 4.470 0.063 0.000 0.227 15 S C 2.106 176.768 174.600 0.104 0.000 0.986 15 S CA 0.683 58.957 58.200 0.122 0.000 0.929 15 S CB -0.027 63.224 63.200 0.085 0.000 0.769 15 S HN 0.629 nan 8.310 nan 0.000 0.529 16 S N 2.366 118.117 115.700 0.084 0.000 2.369 16 S HA -0.152 4.356 4.470 0.063 0.000 0.225 16 S C 1.323 175.939 174.600 0.027 0.000 1.043 16 S CA 1.450 59.677 58.200 0.045 0.000 1.074 16 S CB -1.396 61.818 63.200 0.024 0.000 0.962 16 S HN 0.638 nan 8.310 nan 0.000 0.433 17 T N -0.267 114.297 114.554 0.018 0.000 2.934 17 T HA 0.608 4.996 4.350 0.063 0.000 0.283 17 T C 0.955 175.569 174.700 -0.143 0.000 1.005 17 T CA -0.255 61.792 62.100 -0.088 0.000 1.041 17 T CB 1.692 70.470 68.868 -0.151 0.000 1.042 17 T HN 0.372 nan 8.240 nan 0.000 0.505 18 S N -0.278 115.325 115.700 -0.162 0.000 2.548 18 S HA 0.557 5.065 4.470 0.063 0.000 0.215 18 S C 0.643 175.120 174.600 -0.205 0.000 0.976 18 S CA -0.150 57.989 58.200 -0.101 0.000 0.908 18 S CB -0.282 62.892 63.200 -0.044 0.000 0.781 18 S HN 1.312 nan 8.310 nan 0.000 0.519 19 A N 0.456 122.993 122.820 -0.471 0.000 2.599 19 A HA 0.813 5.171 4.320 0.063 0.000 0.290 19 A C -0.634 176.540 177.584 -0.684 0.000 1.101 19 A CA -0.536 51.236 52.037 -0.442 0.000 0.674 19 A CB 0.225 19.106 19.000 -0.198 0.000 1.277 19 A HN 0.916 nan 8.150 nan 0.000 0.419 20 A N 0.877 123.378 122.820 -0.532 0.000 2.545 20 A HA 0.458 4.816 4.320 0.063 0.000 0.253 20 A C 1.253 178.576 177.584 -0.436 0.000 1.074 20 A CA 0.653 52.254 52.037 -0.726 0.000 0.760 20 A CB -0.526 18.221 19.000 -0.421 0.000 1.005 20 A HN 1.297 nan 8.150 nan 0.000 0.506 21 S N 1.494 116.982 115.700 -0.354 0.000 2.359 21 S HA -0.088 4.420 4.470 0.063 0.000 0.222 21 S C 1.185 175.777 174.600 -0.015 0.000 1.038 21 S CA 1.654 59.825 58.200 -0.048 0.000 1.051 21 S CB -0.355 62.940 63.200 0.158 0.000 0.944 21 S HN 1.348 nan 8.310 nan 0.000 0.433 22 S N -1.189 114.537 115.700 0.044 0.000 2.752 22 S HA 0.439 4.947 4.470 0.063 0.000 0.284 22 S C 0.349 174.989 174.600 0.067 0.000 1.189 22 S CA -0.556 57.667 58.200 0.038 0.000 0.835 22 S CB 1.295 64.520 63.200 0.041 0.000 1.192 22 S HN 0.026 nan 8.310 nan 0.000 0.506 23 S N 0.775 116.508 115.700 0.055 0.000 2.555 23 S HA 0.086 4.594 4.470 0.063 0.000 0.230 23 S C 1.186 175.844 174.600 0.096 0.000 0.978 23 S CA 0.320 58.562 58.200 0.069 0.000 0.934 23 S CB -0.662 62.568 63.200 0.049 0.000 0.766 23 S HN 0.640 nan 8.310 nan 0.000 0.533 24 N N 0.054 118.810 118.700 0.093 0.000 2.353 24 N HA 0.065 4.843 4.740 0.063 0.000 0.185 24 N C 1.161 176.732 175.510 0.101 0.000 1.098 24 N CA -0.017 53.084 53.050 0.085 0.000 0.872 24 N CB 0.061 38.577 38.487 0.048 0.000 0.970 24 N HN 0.478 nan 8.380 nan 0.000 0.467 25 Y N 1.388 121.680 120.300 -0.012 0.000 2.081 25 Y HA -0.362 4.223 4.550 0.060 0.000 0.280 25 Y C 2.573 178.439 175.900 -0.056 0.000 1.163 25 Y CA 1.851 59.923 58.100 -0.046 0.000 1.135 25 Y CB -0.490 37.942 38.460 -0.047 0.000 0.970 25 Y HN 0.075 nan 8.280 nan 0.000 0.498 26 c N 1.112 119.840 118.600 0.213 0.000 2.393 26 c HA -0.248 4.360 4.570 0.063 0.000 0.276 26 c C 2.547 176.589 174.090 -0.081 0.000 1.215 26 c CA 1.502 57.871 56.329 0.067 0.000 1.743 26 c CB -1.427 41.172 42.510 0.148 0.000 2.044 26 c HN 0.672 nan 8.230 nan 0.000 0.464 27 N N 0.524 119.261 118.700 0.062 0.000 2.104 27 N HA -0.202 4.576 4.740 0.063 0.000 0.190 27 N C 1.825 177.320 175.510 -0.024 0.000 1.024 27 N CA 1.666 54.782 53.050 0.109 0.000 0.853 27 N CB -0.749 37.816 38.487 0.131 0.000 1.008 27 N HN 0.766 nan 8.380 nan 0.000 0.424 28 Q N 0.252 119.992 119.800 -0.101 0.000 1.993 28 Q HA -0.092 4.286 4.340 0.063 0.000 0.202 28 Q C 1.819 177.672 176.000 -0.246 0.000 0.984 28 Q CA 1.279 56.985 55.803 -0.162 0.000 0.837 28 Q CB -0.023 28.598 28.738 -0.196 0.000 0.902 28 Q HN 0.128 nan 8.270 nan 0.000 0.423 29 M N -0.062 119.281 119.600 -0.429 0.000 2.159 29 M HA -0.110 4.408 4.480 0.063 0.000 0.263 29 M C 2.153 178.301 176.300 -0.254 0.000 1.063 29 M CA 1.260 56.239 55.300 -0.535 0.000 1.110 29 M CB -0.787 31.167 32.600 -1.075 0.000 1.374 29 M HN 0.386 nan 8.290 nan 0.000 0.411 30 M N -0.454 119.035 119.600 -0.185 0.000 2.296 30 M HA -0.132 4.386 4.480 0.063 0.000 0.265 30 M C 2.029 178.297 176.300 -0.053 0.000 1.064 30 M CA 1.216 56.434 55.300 -0.136 0.000 1.109 30 M CB -1.057 31.270 32.600 -0.455 0.000 1.396 30 M HN 0.300 nan 8.290 nan 0.000 0.430 31 K N 0.488 120.859 120.400 -0.049 0.000 2.044 31 K HA -0.073 4.285 4.320 0.063 0.000 0.204 31 K C 1.989 178.569 176.600 -0.035 0.000 1.049 31 K CA 1.621 57.901 56.287 -0.012 0.000 0.945 31 K CB 0.142 32.638 32.500 -0.007 0.000 0.724 31 K HN 0.329 nan 8.250 nan 0.000 0.440 32 S N 0.455 116.108 115.700 -0.079 0.000 2.453 32 S HA 0.017 4.525 4.470 0.063 0.000 0.231 32 S C 1.506 176.068 174.600 -0.064 0.000 1.005 32 S CA 0.339 58.491 58.200 -0.080 0.000 0.949 32 S CB -0.042 63.088 63.200 -0.117 0.000 0.774 32 S HN 0.197 nan 8.310 nan 0.000 0.510 33 R N 1.524 121.992 120.500 -0.054 0.000 2.356 33 R HA 0.277 4.655 4.340 0.063 0.000 0.234 33 R C -0.147 176.141 176.300 -0.020 0.000 0.929 33 R CA -0.052 56.032 56.100 -0.026 0.000 1.084 33 R CB -1.064 29.252 30.300 0.027 0.000 1.105 33 R HN 0.393 nan 8.270 nan 0.000 0.515 34 N N 0.119 118.811 118.700 -0.013 0.000 2.782 34 N HA -0.170 4.608 4.740 0.063 0.000 0.251 34 N C 0.375 175.889 175.510 0.007 0.000 1.101 34 N CA 0.616 53.667 53.050 0.001 0.000 0.764 34 N CB -1.623 36.862 38.487 -0.002 0.000 1.122 34 N HN 0.286 nan 8.380 nan 0.000 0.561 35 L N -0.068 121.157 121.223 0.004 0.000 2.599 35 L HA 0.082 4.460 4.340 0.063 0.000 0.230 35 L C 1.730 178.639 176.870 0.066 0.000 1.141 35 L CA 1.424 56.267 54.840 0.005 0.000 0.877 35 L CB -0.154 41.881 42.059 -0.040 0.000 1.009 35 L HN 0.337 nan 8.230 nan 0.000 0.447 36 T N -5.815 108.799 114.554 0.100 0.000 3.091 36 T HA 0.074 4.462 4.350 0.063 0.000 0.277 36 T C 1.557 176.391 174.700 0.223 0.000 0.996 36 T CA -0.441 61.772 62.100 0.188 0.000 0.897 36 T CB 0.379 69.375 68.868 0.214 0.000 1.109 36 T HN -0.103 nan 8.240 nan 0.000 0.534 37 K N 2.845 123.326 120.400 0.135 0.000 1.969 37 K HA -0.140 4.218 4.320 0.063 0.000 0.216 37 K C 1.662 178.348 176.600 0.143 0.000 1.048 37 K CA 2.498 58.865 56.287 0.133 0.000 0.948 37 K CB -0.494 32.042 32.500 0.061 0.000 0.726 37 K HN 0.632 nan 8.250 nan 0.000 0.442 38 D N 0.132 120.530 120.400 -0.003 0.000 2.271 38 D HA -0.062 4.616 4.640 0.063 0.000 0.206 38 D C 0.789 176.772 176.300 -0.528 0.000 0.967 38 D CA 0.308 54.216 54.000 -0.154 0.000 0.867 38 D CB 0.190 40.928 40.800 -0.103 0.000 0.960 38 D HN 0.358 nan 8.370 nan 0.000 0.509 39 R N -1.379 118.880 120.500 -0.402 0.000 2.741 39 R HA 0.447 4.825 4.340 0.063 0.000 0.276 39 R C -1.490 174.767 176.300 -0.072 0.000 1.028 39 R CA -0.857 54.951 56.100 -0.488 0.000 0.865 39 R CB 0.309 30.435 30.300 -0.289 0.000 1.268 39 R HN -0.093 nan 8.270 nan 0.000 0.475 40 c N 1.671 120.303 118.600 0.053 0.000 2.464 40 c HA 0.285 4.893 4.570 0.063 0.000 0.370 40 c C 0.541 174.715 174.090 0.140 0.000 1.267 40 c CA -0.370 56.065 56.329 0.178 0.000 1.781 40 c CB -0.231 42.352 42.510 0.121 0.000 2.431 40 c HN 0.596 nan 8.230 nan 0.000 0.556 41 K N 4.147 124.657 120.400 0.182 0.000 2.379 41 K HA 0.117 4.475 4.320 0.063 0.000 0.284 41 K C -1.574 175.161 176.600 0.225 0.000 1.044 41 K CA -0.948 55.414 56.287 0.124 0.000 0.974 41 K CB 0.919 33.455 32.500 0.061 0.000 0.962 41 K HN 0.346 nan 8.250 nan 0.000 0.474 42 P HA -0.155 nan 4.420 nan 0.000 0.214 42 P C -0.391 177.022 177.300 0.189 0.000 1.163 42 P CA 0.779 63.963 63.100 0.140 0.000 0.883 42 P CB 0.251 31.992 31.700 0.068 0.000 0.788 43 V N -1.390 118.592 119.914 0.113 0.000 2.823 43 V HA 0.577 4.735 4.120 0.063 0.000 0.312 43 V C -0.603 175.478 176.094 -0.022 0.000 1.072 43 V CA -0.639 61.702 62.300 0.069 0.000 0.937 43 V CB 1.866 33.712 31.823 0.038 0.000 1.013 43 V HN -0.029 nan 8.190 nan 0.000 0.430 44 N N 0.424 119.056 118.700 -0.113 0.000 2.516 44 N HA 0.524 5.302 4.740 0.063 0.000 0.268 44 N C -1.282 173.978 175.510 -0.416 0.000 1.096 44 N CA -0.266 52.612 53.050 -0.287 0.000 0.954 44 N CB 2.287 40.528 38.487 -0.411 0.000 1.676 44 N HN 0.706 nan 8.380 nan 0.000 0.490 45 T N 2.506 116.711 114.554 -0.583 0.000 2.823 45 T HA 0.539 4.927 4.350 0.063 0.000 0.279 45 T C -1.009 173.246 174.700 -0.742 0.000 0.998 45 T CA -0.139 61.571 62.100 -0.649 0.000 0.994 45 T CB 0.298 68.582 68.868 -0.974 0.000 0.960 45 T HN 0.235 nan 8.240 nan 0.000 0.448 46 F N 1.640 121.436 119.950 -0.257 0.000 2.469 46 F HA 0.597 5.171 4.527 0.078 0.000 0.332 46 F C -0.030 175.542 175.800 -0.380 0.000 1.103 46 F CA -1.030 56.829 58.000 -0.236 0.000 0.979 46 F CB 1.570 40.534 39.000 -0.059 0.000 1.137 46 F HN 0.180 nan 8.300 nan 0.000 0.463 47 V N 3.407 123.237 119.914 -0.142 0.000 2.459 47 V HA 0.265 4.423 4.120 0.063 0.000 0.295 47 V C -0.222 175.712 176.094 -0.266 0.000 1.029 47 V CA -0.816 61.371 62.300 -0.188 0.000 0.874 47 V CB 1.312 33.154 31.823 0.031 0.000 0.985 47 V HN 0.634 nan 8.190 nan 0.000 0.438 48 H N 3.181 122.301 119.070 0.084 0.000 2.540 48 H HA 0.472 5.069 4.556 0.067 0.000 0.264 48 H C -0.148 175.210 175.328 0.051 0.000 1.427 48 H CA -0.279 55.803 56.048 0.057 0.000 1.103 48 H CB 0.269 30.040 29.762 0.016 0.000 1.572 48 H HN 0.577 nan 8.280 nan 0.000 0.511 49 E N 0.800 121.063 120.200 0.104 0.000 2.320 49 E HA 0.243 4.631 4.350 0.063 0.000 0.264 49 E C 0.149 176.801 176.600 0.087 0.000 0.923 49 E CA -0.753 55.701 56.400 0.091 0.000 0.796 49 E CB 1.992 31.738 29.700 0.077 0.000 1.262 49 E HN 0.314 nan 8.360 nan 0.000 0.428 50 S N 0.336 116.079 115.700 0.072 0.000 2.572 50 S HA 0.032 4.540 4.470 0.063 0.000 0.279 50 S C 1.203 175.845 174.600 0.071 0.000 1.341 50 S CA -0.540 57.699 58.200 0.065 0.000 1.043 50 S CB 0.614 63.843 63.200 0.050 0.000 0.887 50 S HN 0.519 nan 8.310 nan 0.000 0.516 51 L N 2.693 123.960 121.223 0.073 0.000 2.079 51 L HA -0.014 4.364 4.340 0.063 0.000 0.210 51 L C 2.563 179.469 176.870 0.059 0.000 1.081 51 L CA 2.418 57.308 54.840 0.083 0.000 0.752 51 L CB -1.444 40.661 42.059 0.077 0.000 0.896 51 L HN 0.961 nan 8.230 nan 0.000 0.433 52 A N -1.112 121.734 122.820 0.043 0.000 1.933 52 A HA -0.205 4.153 4.320 0.063 0.000 0.218 52 A C 2.010 179.608 177.584 0.022 0.000 1.175 52 A CA 1.802 53.855 52.037 0.027 0.000 0.628 52 A CB -0.716 18.299 19.000 0.024 0.000 0.814 52 A HN 0.521 nan 8.150 nan 0.000 0.444 53 D N -0.386 120.034 120.400 0.033 0.000 2.144 53 D HA -0.075 4.603 4.640 0.063 0.000 0.200 53 D C 2.098 178.412 176.300 0.025 0.000 0.978 53 D CA 1.297 55.315 54.000 0.030 0.000 0.833 53 D CB -0.211 40.614 40.800 0.041 0.000 0.961 53 D HN 0.232 nan 8.370 nan 0.000 0.470 54 V N 1.002 120.943 119.914 0.046 0.000 2.270 54 V HA -0.235 3.923 4.120 0.063 0.000 0.245 54 V C 2.423 178.508 176.094 -0.015 0.000 1.043 54 V CA 1.512 63.843 62.300 0.052 0.000 1.014 54 V CB -0.574 31.331 31.823 0.136 0.000 0.645 54 V HN 0.176 nan 8.190 nan 0.000 0.447 55 Q N 0.201 119.987 119.800 -0.022 0.000 2.181 55 Q HA -0.199 4.179 4.340 0.063 0.000 0.205 55 Q C 2.307 178.250 176.000 -0.095 0.000 0.980 55 Q CA 1.661 57.417 55.803 -0.078 0.000 0.862 55 Q CB -0.495 28.213 28.738 -0.049 0.000 0.905 55 Q HN 0.676 nan 8.270 nan 0.000 0.429 56 A N 0.460 123.242 122.820 -0.063 0.000 2.076 56 A HA -0.127 4.231 4.320 0.063 0.000 0.220 56 A C 2.238 179.747 177.584 -0.125 0.000 1.160 56 A CA 1.094 53.088 52.037 -0.072 0.000 0.653 56 A CB -0.473 18.505 19.000 -0.036 0.000 0.801 56 A HN 0.230 nan 8.150 nan 0.000 0.455 57 V N -1.131 118.706 119.914 -0.128 0.000 2.759 57 V HA -0.270 3.888 4.120 0.063 0.000 0.256 57 V C 2.225 178.178 176.094 -0.234 0.000 1.080 57 V CA 1.659 63.866 62.300 -0.156 0.000 1.101 57 V CB -1.072 30.697 31.823 -0.090 0.000 0.698 57 V HN 0.702 nan 8.190 nan 0.000 0.477 58 c N 0.033 118.440 118.600 -0.322 0.000 2.485 58 c HA -0.003 4.605 4.570 0.063 0.000 0.283 58 c C 2.327 175.987 174.090 -0.716 0.000 1.478 58 c CA 0.947 56.895 56.329 -0.634 0.000 1.741 58 c CB -1.466 40.771 42.510 -0.454 0.000 1.675 58 c HN 0.564 nan 8.230 nan 0.000 0.573 59 S N -0.762 114.706 115.700 -0.386 0.000 2.629 59 S HA 0.118 4.626 4.470 0.063 0.000 0.236 59 S C 0.751 175.237 174.600 -0.190 0.000 1.010 59 S CA -0.165 57.894 58.200 -0.236 0.000 0.981 59 S CB 0.353 63.476 63.200 -0.128 0.000 0.919 59 S HN 0.686 nan 8.310 nan 0.000 0.514 60 Q N 1.285 120.926 119.800 -0.265 0.000 2.963 60 Q HA 0.343 4.721 4.340 0.063 0.000 0.196 60 Q C 0.086 176.019 176.000 -0.111 0.000 1.137 60 Q CA -0.659 54.847 55.803 -0.496 0.000 0.567 60 Q CB 0.265 28.445 28.738 -0.928 0.000 4.889 60 Q HN 0.032 nan 8.270 nan 0.000 0.337 61 K N 2.572 122.883 120.400 -0.147 0.000 2.378 61 K HA 0.000 4.358 4.320 0.063 0.000 0.288 61 K C -0.637 176.010 176.600 0.079 0.000 1.057 61 K CA 0.096 56.465 56.287 0.137 0.000 0.971 61 K CB 0.055 32.673 32.500 0.196 0.000 0.975 61 K HN 0.433 nan 8.250 nan 0.000 0.475 62 N N 3.979 122.699 118.700 0.033 0.000 2.444 62 N HA 0.153 4.931 4.740 0.063 0.000 0.271 62 N C -0.691 174.689 175.510 -0.217 0.000 1.069 62 N CA -0.448 52.436 53.050 -0.277 0.000 0.965 62 N CB 0.906 39.294 38.487 -0.165 0.000 1.092 62 N HN 0.339 nan 8.380 nan 0.000 0.476 63 V N 0.207 119.947 119.914 -0.290 0.000 3.167 63 V HA 0.849 5.007 4.120 0.063 0.000 0.310 63 V C -0.119 175.866 176.094 -0.181 0.000 1.207 63 V CA -1.166 61.029 62.300 -0.175 0.000 1.059 63 V CB 0.848 32.592 31.823 -0.131 0.000 1.079 63 V HN 0.711 nan 8.190 nan 0.000 0.446 64 A N 0.061 122.811 122.820 -0.117 0.000 2.332 64 A HA 0.679 5.037 4.320 0.063 0.000 0.258 64 A C 0.295 177.826 177.584 -0.089 0.000 1.087 64 A CA -0.115 51.863 52.037 -0.098 0.000 0.802 64 A CB 0.180 19.141 19.000 -0.066 0.000 1.042 64 A HN 1.183 nan 8.150 nan 0.000 0.489 65 c N 0.115 118.670 118.600 -0.075 0.000 2.347 65 c HA 0.353 4.961 4.570 0.063 0.000 0.366 65 c C 1.982 176.053 174.090 -0.032 0.000 1.241 65 c CA -0.588 55.712 56.329 -0.048 0.000 2.360 65 c CB 0.866 43.346 42.510 -0.050 0.000 2.290 65 c HN 1.049 nan 8.230 nan 0.000 0.587 66 K N 1.438 121.836 120.400 -0.004 0.000 2.097 66 K HA -0.155 4.203 4.320 0.063 0.000 0.206 66 K C 1.466 178.058 176.600 -0.014 0.000 1.049 66 K CA 1.935 58.223 56.287 0.001 0.000 0.933 66 K CB -0.223 32.297 32.500 0.032 0.000 0.717 66 K HN 0.748 nan 8.250 nan 0.000 0.442 67 N N -0.203 118.476 118.700 -0.033 0.000 2.571 67 N HA -0.038 4.740 4.740 0.063 0.000 0.189 67 N C 0.991 176.476 175.510 -0.042 0.000 1.154 67 N CA 1.173 54.196 53.050 -0.045 0.000 0.907 67 N CB 0.357 38.797 38.487 -0.079 0.000 0.977 67 N HN 0.297 nan 8.380 nan 0.000 0.449 68 G N -1.217 107.559 108.800 -0.040 0.000 2.213 68 G HA2 -0.278 3.720 3.960 0.063 0.000 0.226 68 G HA3 -0.278 3.720 3.960 0.063 0.000 0.226 68 G C -0.183 174.691 174.900 -0.043 0.000 0.992 68 G CA 0.064 45.142 45.100 -0.037 0.000 0.632 68 G HN 0.497 nan 8.290 nan 0.000 0.511 69 Q N 0.245 120.014 119.800 -0.052 0.000 2.443 69 Q HA 0.499 4.877 4.340 0.063 0.000 0.232 69 Q C 1.361 177.323 176.000 -0.063 0.000 1.026 69 Q CA 0.696 56.468 55.803 -0.051 0.000 0.924 69 Q CB 0.579 29.284 28.738 -0.055 0.000 1.256 69 Q HN 0.420 nan 8.270 nan 0.000 0.519 70 T N -2.844 111.675 114.554 -0.058 0.000 3.129 70 T HA 0.041 4.429 4.350 0.063 0.000 0.267 70 T C 0.418 175.048 174.700 -0.118 0.000 1.018 70 T CA -0.445 61.603 62.100 -0.087 0.000 0.903 70 T CB -0.135 68.695 68.868 -0.063 0.000 1.067 70 T HN 0.599 nan 8.240 nan 0.000 0.549 71 N N 0.818 119.475 118.700 -0.072 0.000 2.466 71 N HA 0.138 4.916 4.740 0.063 0.000 0.251 71 N C -0.516 174.929 175.510 -0.109 0.000 1.164 71 N CA -0.419 52.627 53.050 -0.006 0.000 0.888 71 N CB -0.730 37.824 38.487 0.112 0.000 1.177 71 N HN 0.270 nan 8.380 nan 0.000 0.498 72 c N 0.584 118.970 118.600 -0.357 0.000 2.397 72 c HA 0.617 5.225 4.570 0.063 0.000 0.343 72 c C -0.766 172.878 174.090 -0.743 0.000 1.188 72 c CA -0.404 55.723 56.329 -0.337 0.000 1.992 72 c CB 0.070 42.470 42.510 -0.183 0.000 2.358 72 c HN 0.456 nan 8.230 nan 0.000 0.518 73 Y N 0.802 121.045 120.300 -0.096 0.000 2.524 73 Y HA 0.520 5.107 4.550 0.063 0.000 0.347 73 Y C -0.081 175.745 175.900 -0.123 0.000 1.005 73 Y CA -0.564 57.475 58.100 -0.102 0.000 1.025 73 Y CB 1.198 39.590 38.460 -0.113 0.000 1.275 73 Y HN 0.580 nan 8.280 nan 0.000 0.460 74 Q N 1.875 121.683 119.800 0.012 0.000 2.316 74 Q HA 0.503 4.881 4.340 0.063 0.000 0.264 74 Q C -0.666 175.336 176.000 0.003 0.000 0.987 74 Q CA -0.882 54.916 55.803 -0.007 0.000 0.852 74 Q CB 1.507 30.233 28.738 -0.020 0.000 1.287 74 Q HN 0.833 nan 8.270 nan 0.000 0.448 75 S N 3.127 118.857 115.700 0.050 0.000 2.562 75 S HA 0.047 4.555 4.470 0.063 0.000 0.281 75 S C 0.445 175.211 174.600 0.277 0.000 1.333 75 S CA -0.297 57.945 58.200 0.071 0.000 1.052 75 S CB 0.353 63.611 63.200 0.096 0.000 0.884 75 S HN 0.646 nan 8.310 nan 0.000 0.506 76 Y N 2.291 122.693 120.300 0.170 0.000 2.220 76 Y HA 0.094 4.681 4.550 0.062 0.000 0.291 76 Y C 1.775 177.838 175.900 0.273 0.000 1.129 76 Y CA 0.137 58.342 58.100 0.175 0.000 1.161 76 Y CB -0.871 37.649 38.460 0.100 0.000 0.997 76 Y HN 0.590 nan 8.280 nan 0.000 0.522 77 S N -0.396 115.493 115.700 0.315 0.000 2.693 77 S HA 0.357 4.865 4.470 0.063 0.000 0.276 77 S C 0.269 174.753 174.600 -0.193 0.000 1.192 77 S CA -0.619 57.637 58.200 0.095 0.000 0.994 77 S CB 1.159 64.403 63.200 0.073 0.000 1.012 77 S HN 0.308 nan 8.310 nan 0.000 0.550 78 T N -0.070 114.286 114.554 -0.329 0.000 2.909 78 T HA 0.667 5.055 4.350 0.063 0.000 0.289 78 T C -0.319 174.299 174.700 -0.137 0.000 1.005 78 T CA -0.593 61.271 62.100 -0.394 0.000 1.084 78 T CB 0.160 68.840 68.868 -0.312 0.000 0.975 78 T HN 0.457 nan 8.240 nan 0.000 0.509 79 M N 1.876 121.427 119.600 -0.082 0.000 2.518 79 M HA 0.385 4.903 4.480 0.063 0.000 0.300 79 M C 0.069 176.377 176.300 0.012 0.000 1.175 79 M CA -0.924 54.371 55.300 -0.008 0.000 0.890 79 M CB 2.656 35.272 32.600 0.025 0.000 1.710 79 M HN 0.765 nan 8.290 nan 0.000 0.453 80 S N 3.344 119.067 115.700 0.039 0.000 2.488 80 S HA 0.590 5.098 4.470 0.063 0.000 0.278 80 S C -0.681 173.949 174.600 0.050 0.000 1.259 80 S CA -0.550 57.695 58.200 0.076 0.000 1.061 80 S CB -0.345 62.936 63.200 0.136 0.000 0.910 80 S HN 0.543 nan 8.310 nan 0.000 0.491 81 I N 1.722 122.315 120.570 0.038 0.000 2.865 81 I HA 0.638 4.846 4.170 0.063 0.000 0.302 81 I C -0.810 175.314 176.117 0.011 0.000 1.140 81 I CA -0.779 60.489 61.300 -0.053 0.000 1.021 81 I CB 2.476 40.460 38.000 -0.027 0.000 1.233 81 I HN 0.316 nan 8.210 nan 0.000 0.427 82 T N 2.429 116.984 114.554 0.002 0.000 2.786 82 T HA 0.264 4.652 4.350 0.063 0.000 0.283 82 T C -0.922 173.818 174.700 0.067 0.000 0.992 82 T CA -0.235 61.912 62.100 0.079 0.000 0.954 82 T CB 0.885 69.819 68.868 0.111 0.000 0.934 82 T HN 0.618 nan 8.240 nan 0.000 0.440 83 D N 2.420 122.844 120.400 0.040 0.000 2.280 83 D HA 0.269 4.947 4.640 0.063 0.000 0.243 83 D C -0.619 175.724 176.300 0.071 0.000 1.129 83 D CA -0.285 53.725 54.000 0.017 0.000 0.848 83 D CB 0.792 41.603 40.800 0.018 0.000 1.107 83 D HN 0.481 nan 8.370 nan 0.000 0.471 84 c N 4.432 123.064 118.600 0.053 0.000 2.322 84 c HA 0.599 5.207 4.570 0.063 0.000 0.324 84 c C 0.299 174.483 174.090 0.155 0.000 1.284 84 c CA -0.797 55.593 56.329 0.102 0.000 1.606 84 c CB 0.533 43.036 42.510 -0.012 0.000 2.251 84 c HN 0.615 nan 8.230 nan 0.000 0.502 85 R N 1.903 122.568 120.500 0.276 0.000 2.574 85 R HA 0.332 4.710 4.340 0.063 0.000 0.288 85 R C -0.592 175.866 176.300 0.263 0.000 1.004 85 R CA -0.311 55.939 56.100 0.249 0.000 0.895 85 R CB 1.070 31.445 30.300 0.125 0.000 1.191 85 R HN 0.861 nan 8.270 nan 0.000 0.444 86 E N 2.246 122.523 120.200 0.128 0.000 2.415 86 E HA 0.008 4.396 4.350 0.063 0.000 0.263 86 E C -0.237 176.297 176.600 -0.111 0.000 0.995 86 E CA 0.123 56.393 56.400 -0.217 0.000 0.915 86 E CB 0.751 30.320 29.700 -0.220 0.000 0.951 86 E HN 0.672 nan 8.360 nan 0.000 0.449 87 T N 0.764 115.233 114.554 -0.142 0.000 2.766 87 T HA 0.157 4.545 4.350 0.063 0.000 0.295 87 T C 1.286 175.950 174.700 -0.060 0.000 1.024 87 T CA -0.293 61.767 62.100 -0.066 0.000 1.018 87 T CB 1.259 70.094 68.868 -0.056 0.000 1.002 87 T HN 0.505 nan 8.240 nan 0.000 0.532 88 G N -0.099 108.681 108.800 -0.032 0.000 2.484 88 G HA2 -0.068 3.930 3.960 0.063 0.000 0.218 88 G HA3 -0.068 3.930 3.960 0.063 0.000 0.218 88 G C 1.566 176.449 174.900 -0.028 0.000 1.130 88 G CA 0.605 45.691 45.100 -0.024 0.000 0.784 88 G HN 0.827 nan 8.290 nan 0.000 0.543 89 S N -0.098 115.582 115.700 -0.034 0.000 2.456 89 S HA 0.173 4.681 4.470 0.063 0.000 0.224 89 S C 1.401 175.976 174.600 -0.042 0.000 1.035 89 S CA 0.370 58.551 58.200 -0.031 0.000 0.940 89 S CB -0.125 63.060 63.200 -0.025 0.000 0.799 89 S HN 0.272 nan 8.310 nan 0.000 0.508 90 S N 2.156 117.814 115.700 -0.071 0.000 2.702 90 S HA 0.068 4.576 4.470 0.063 0.000 0.314 90 S C -0.334 174.233 174.600 -0.055 0.000 1.244 90 S CA 0.149 58.292 58.200 -0.095 0.000 1.058 90 S CB -0.146 62.937 63.200 -0.196 0.000 0.783 90 S HN 0.470 nan 8.310 nan 0.000 0.503 91 K N 3.760 124.143 120.400 -0.028 0.000 2.482 91 K HA 0.203 4.561 4.320 0.063 0.000 0.251 91 K C -1.242 175.387 176.600 0.050 0.000 0.936 91 K CA -0.823 55.475 56.287 0.018 0.000 0.791 91 K CB 1.178 33.685 32.500 0.010 0.000 1.213 91 K HN 0.734 nan 8.250 nan 0.000 0.428 92 Y N 5.534 125.818 120.300 -0.027 0.000 2.578 92 Y HA 0.072 4.660 4.550 0.063 0.000 0.339 92 Y C -1.464 174.432 175.900 -0.007 0.000 1.231 92 Y CA -0.800 57.294 58.100 -0.011 0.000 1.461 92 Y CB 0.806 39.265 38.460 -0.002 0.000 1.323 92 Y HN 0.519 nan 8.280 nan 0.000 0.590 93 P HA 0.048 nan 4.420 nan 0.000 0.253 93 P C -0.977 176.156 177.300 -0.279 0.000 1.260 93 P CA 0.491 63.054 63.100 -0.895 0.000 0.800 93 P CB 0.084 31.245 31.700 -0.898 0.000 1.162 94 N N 0.178 118.787 118.700 -0.151 0.000 3.105 94 N HA 0.139 4.917 4.740 0.063 0.000 0.256 94 N C -0.478 175.012 175.510 -0.034 0.000 1.174 94 N CA -0.224 52.785 53.050 -0.070 0.000 1.030 94 N CB -0.230 38.219 38.487 -0.064 0.000 1.305 94 N HN 0.102 nan 8.380 nan 0.000 0.509 95 c N 1.258 119.861 118.600 0.006 0.000 2.593 95 c HA 0.718 5.326 4.570 0.063 0.000 0.409 95 c C 0.951 174.983 174.090 -0.097 0.000 1.304 95 c CA -0.839 55.465 56.329 -0.042 0.000 2.007 95 c CB -0.857 41.721 42.510 0.115 0.000 2.614 95 c HN 0.606 nan 8.230 nan 0.000 0.585 96 A N 2.792 125.417 122.820 -0.324 0.000 2.414 96 A HA 0.875 5.233 4.320 0.063 0.000 0.306 96 A C -1.439 175.897 177.584 -0.413 0.000 1.054 96 A CA -0.388 51.531 52.037 -0.196 0.000 0.724 96 A CB 0.829 19.768 19.000 -0.101 0.000 1.267 96 A HN 0.820 nan 8.150 nan 0.000 0.418 97 Y N 0.388 120.714 120.300 0.043 0.000 2.553 97 Y HA 0.518 5.103 4.550 0.057 0.000 0.347 97 Y C -0.134 175.799 175.900 0.055 0.000 1.019 97 Y CA -0.899 57.232 58.100 0.052 0.000 1.032 97 Y CB 2.261 40.763 38.460 0.070 0.000 1.284 97 Y HN 0.630 nan 8.280 nan 0.000 0.466 98 K N 0.704 121.236 120.400 0.219 0.000 2.156 98 K HA 0.565 4.923 4.320 0.063 0.000 0.271 98 K C -0.931 175.768 176.600 0.164 0.000 0.995 98 K CA -0.680 55.694 56.287 0.145 0.000 0.890 98 K CB 1.127 33.686 32.500 0.099 0.000 1.073 98 K HN 0.442 nan 8.250 nan 0.000 0.454 99 T N 2.270 116.905 114.554 0.134 0.000 2.743 99 T HA 0.262 4.650 4.350 0.063 0.000 0.292 99 T C -0.590 174.154 174.700 0.074 0.000 0.972 99 T CA -0.580 61.598 62.100 0.129 0.000 0.967 99 T CB 0.771 69.720 68.868 0.136 0.000 0.926 99 T HN 0.453 nan 8.240 nan 0.000 0.459 100 T N 3.902 118.494 114.554 0.064 0.000 2.791 100 T HA 0.365 4.753 4.350 0.063 0.000 0.288 100 T C -0.244 174.468 174.700 0.021 0.000 0.999 100 T CA -0.731 61.392 62.100 0.037 0.000 0.952 100 T CB 1.463 70.355 68.868 0.040 0.000 0.938 100 T HN 0.448 nan 8.240 nan 0.000 0.444 101 Q N 2.546 122.346 119.800 0.001 0.000 2.261 101 Q HA 0.706 5.084 4.340 0.063 0.000 0.252 101 Q C -0.933 175.073 176.000 0.010 0.000 0.915 101 Q CA -0.306 55.495 55.803 -0.005 0.000 0.915 101 Q CB 0.862 29.577 28.738 -0.038 0.000 1.204 101 Q HN 0.871 nan 8.270 nan 0.000 0.421 102 A N 4.049 126.881 122.820 0.021 0.000 2.609 102 A HA 0.593 4.951 4.320 0.063 0.000 0.291 102 A C -1.424 176.174 177.584 0.023 0.000 1.096 102 A CA -0.882 51.168 52.037 0.021 0.000 0.684 102 A CB 1.564 20.580 19.000 0.026 0.000 1.282 102 A HN 0.808 nan 8.150 nan 0.000 0.412 103 N N 1.042 119.750 118.700 0.014 0.000 2.564 103 N HA 0.439 5.217 4.740 0.063 0.000 0.248 103 N C -1.179 174.321 175.510 -0.016 0.000 0.986 103 N CA -0.118 52.931 53.050 -0.001 0.000 0.921 103 N CB 1.202 39.684 38.487 -0.009 0.000 1.136 103 N HN 0.600 nan 8.380 nan 0.000 0.509 104 K N 0.583 120.972 120.400 -0.017 0.000 2.469 104 K HA 0.433 4.791 4.320 0.063 0.000 0.268 104 K C -0.750 175.815 176.600 -0.058 0.000 1.027 104 K CA -0.816 55.466 56.287 -0.009 0.000 0.893 104 K CB 1.773 34.318 32.500 0.075 0.000 1.460 104 K HN 0.333 nan 8.250 nan 0.000 0.449 105 H N 0.719 119.820 119.070 0.051 0.000 2.551 105 H HA 0.345 4.934 4.556 0.055 0.000 0.358 105 H C -0.100 175.247 175.328 0.033 0.000 1.151 105 H CA -0.221 55.853 56.048 0.044 0.000 1.374 105 H CB 0.963 30.748 29.762 0.038 0.000 1.473 105 H HN 0.479 nan 8.280 nan 0.000 0.574 106 I N -0.621 120.023 120.570 0.124 0.000 2.846 106 I HA 0.553 4.761 4.170 0.063 0.000 0.307 106 I C -0.775 175.269 176.117 -0.123 0.000 1.053 106 I CA -0.990 60.309 61.300 -0.001 0.000 1.050 106 I CB 2.099 40.137 38.000 0.064 0.000 1.239 106 I HN 0.322 nan 8.210 nan 0.000 0.439 107 I N 4.977 125.340 120.570 -0.345 0.000 2.466 107 I HA 0.598 4.806 4.170 0.063 0.000 0.289 107 I C -0.645 175.199 176.117 -0.455 0.000 1.026 107 I CA -0.959 60.167 61.300 -0.290 0.000 1.078 107 I CB 2.072 39.947 38.000 -0.208 0.000 1.249 107 I HN 0.589 nan 8.210 nan 0.000 0.429 108 V N 2.259 122.011 119.914 -0.270 0.000 3.040 108 V HA 0.910 5.068 4.120 0.063 0.000 0.312 108 V C -0.212 175.827 176.094 -0.091 0.000 1.115 108 V CA -0.873 61.272 62.300 -0.258 0.000 0.998 108 V CB 1.750 33.412 31.823 -0.269 0.000 1.042 108 V HN 0.756 nan 8.190 nan 0.000 0.433 109 A N 1.235 124.040 122.820 -0.025 0.000 2.301 109 A HA 0.741 5.099 4.320 0.063 0.000 0.298 109 A C -0.048 177.474 177.584 -0.103 0.000 1.185 109 A CA -0.303 51.745 52.037 0.018 0.000 0.830 109 A CB 0.226 19.288 19.000 0.103 0.000 1.112 109 A HN 1.137 nan 8.150 nan 0.000 0.508 110 c N 1.319 119.838 118.600 -0.134 0.000 2.435 110 c HA 0.892 5.500 4.570 0.063 0.000 0.333 110 c C 0.226 174.016 174.090 -0.500 0.000 1.202 110 c CA -0.363 55.663 56.329 -0.505 0.000 1.830 110 c CB 0.862 42.778 42.510 -0.991 0.000 2.326 110 c HN 1.013 nan 8.230 nan 0.000 0.507 111 E N -0.065 119.837 120.200 -0.495 0.000 2.388 111 E HA 0.535 4.923 4.350 0.063 0.000 0.280 111 E C -0.273 176.318 176.600 -0.014 0.000 1.019 111 E CA 0.464 56.793 56.400 -0.118 0.000 0.806 111 E CB 1.800 31.476 29.700 -0.040 0.000 1.246 111 E HN 1.485 nan 8.360 nan 0.000 0.443 112 G N 2.252 111.149 108.800 0.161 0.000 2.728 112 G HA2 -0.221 3.777 3.960 0.063 0.000 0.294 112 G HA3 -0.221 3.777 3.960 0.063 0.000 0.294 112 G C -0.970 174.025 174.900 0.159 0.000 1.342 112 G CA -0.225 44.951 45.100 0.126 0.000 0.866 112 G HN 0.660 nan 8.290 nan 0.000 0.534 113 N N 1.129 119.880 118.700 0.084 0.000 2.573 113 N HA 0.514 5.292 4.740 0.063 0.000 0.262 113 N C -1.746 173.788 175.510 0.040 0.000 1.029 113 N CA -1.100 51.986 53.050 0.061 0.000 0.882 113 N CB 1.080 39.588 38.487 0.036 0.000 1.204 113 N HN 0.715 nan 8.380 nan 0.000 0.519 114 P HA -0.030 nan 4.420 nan 0.000 0.268 114 P C -1.084 176.267 177.300 0.085 0.000 1.205 114 P CA 0.004 63.135 63.100 0.052 0.000 0.771 114 P CB 0.667 32.383 31.700 0.027 0.000 0.858 115 Y N 3.373 123.638 120.300 -0.057 0.000 2.640 115 Y HA 0.276 4.865 4.550 0.066 0.000 0.355 115 Y C 0.363 176.198 175.900 -0.109 0.000 1.088 115 Y CA -0.266 57.786 58.100 -0.080 0.000 1.443 115 Y CB -0.436 37.964 38.460 -0.101 0.000 1.224 115 Y HN 0.240 nan 8.280 nan 0.000 0.516 116 V N 3.538 123.290 119.914 -0.270 0.000 3.158 116 V HA 0.748 4.906 4.120 0.063 0.000 0.311 116 V C -2.906 172.944 176.094 -0.407 0.000 1.181 116 V CA -3.444 58.686 62.300 -0.282 0.000 1.054 116 V CB 1.953 33.688 31.823 -0.147 0.000 1.085 116 V HN 0.379 nan 8.190 nan 0.000 0.446 117 P HA 0.313 nan 4.420 nan 0.000 0.271 117 P C 0.385 177.303 177.300 -0.636 0.000 1.220 117 P CA 0.234 62.911 63.100 -0.706 0.000 0.768 117 P CB 1.013 32.003 31.700 -1.184 0.000 0.848 118 V N -0.163 119.536 119.914 -0.358 0.000 3.451 118 V HA 0.375 4.533 4.120 0.063 0.000 0.288 118 V C -0.042 176.158 176.094 0.176 0.000 1.502 118 V CA 0.246 62.507 62.300 -0.064 0.000 1.026 118 V CB -0.807 31.004 31.823 -0.019 0.000 0.840 118 V HN 0.578 nan 8.190 nan 0.000 0.437 119 H N -0.226 118.859 119.070 0.024 0.000 3.026 119 H HA 0.550 5.144 4.556 0.063 0.000 0.352 119 H C -1.882 173.551 175.328 0.175 0.000 1.090 119 H CA -0.773 55.387 56.048 0.187 0.000 1.268 119 H CB 1.757 31.561 29.762 0.071 0.000 1.816 119 H HN 0.150 nan 8.280 nan 0.000 0.518 120 F N 4.841 124.555 119.950 -0.394 0.000 2.421 120 F HA 0.198 4.722 4.527 -0.005 0.000 0.358 120 F C 0.582 175.878 175.800 -0.840 0.000 1.115 120 F CA 0.064 57.760 58.000 -0.506 0.000 1.160 120 F CB 0.891 39.326 39.000 -0.941 0.000 1.123 120 F HN 0.829 nan 8.300 nan 0.000 0.508 121 D N 3.559 123.436 120.400 -0.872 0.000 2.290 121 D HA 0.407 5.085 4.640 0.063 0.000 0.224 121 D C -0.412 175.745 176.300 -0.239 0.000 0.967 121 D CA 1.082 54.845 54.000 -0.394 0.000 0.893 121 D CB 0.412 41.140 40.800 -0.119 0.000 1.037 121 D HN 0.614 nan 8.370 nan 0.000 0.477 122 A N -0.949 121.627 122.820 -0.407 0.000 2.569 122 A HA 0.518 4.876 4.320 0.063 0.000 0.292 122 A C -1.243 176.313 177.584 -0.048 0.000 1.032 122 A CA -0.430 51.575 52.037 -0.053 0.000 0.669 122 A CB 0.659 19.652 19.000 -0.011 0.000 1.290 122 A HN 0.147 nan 8.150 nan 0.000 0.422 123 S N -0.143 115.655 115.700 0.163 0.000 2.549 123 S HA 0.885 5.393 4.470 0.063 0.000 0.297 123 S C -0.216 174.444 174.600 0.101 0.000 1.115 123 S CA -0.483 57.810 58.200 0.155 0.000 1.059 123 S CB 1.479 64.823 63.200 0.238 0.000 1.046 123 S HN 1.542 nan 8.310 nan 0.000 0.506 124 V N 0.000 119.982 119.914 0.113 0.000 2.409 124 V HA 0.000 4.158 4.120 0.063 0.000 0.244 124 V CA 0.000 62.362 62.300 0.103 0.000 1.235 124 V CB 0.000 31.856 31.823 0.055 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556