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 1lsq_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKDGQT 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 0.000 176.610 176.600 0.017 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 0.013 0.000 1.064 2 E N 3.004 123.215 120.200 0.019 0.000 2.246 2 E HA 0.301 4.651 4.350 0.000 0.000 0.266 2 E C -0.725 175.893 176.600 0.029 0.000 0.880 2 E CA -0.695 55.719 56.400 0.025 0.000 0.762 2 E CB 1.524 31.239 29.700 0.024 0.000 1.180 2 E HN 0.623 nan 8.360 nan 0.000 0.416 3 T N 0.478 115.052 114.554 0.034 0.000 2.847 3 T HA 0.456 4.806 4.350 0.000 0.000 0.279 3 T C 1.207 175.937 174.700 0.050 0.000 0.984 3 T CA -0.037 62.085 62.100 0.036 0.000 0.988 3 T CB 1.581 70.468 68.868 0.033 0.000 1.040 3 T HN 0.440 nan 8.240 nan 0.000 0.528 4 A N 0.482 123.332 122.820 0.049 0.000 2.015 4 A HA 0.265 4.585 4.320 0.000 0.000 0.219 4 A C 2.532 180.176 177.584 0.100 0.000 1.163 4 A CA 1.466 53.545 52.037 0.071 0.000 0.646 4 A CB -1.419 17.613 19.000 0.052 0.000 0.806 4 A HN 1.158 nan 8.150 nan 0.000 0.448 5 A N -0.096 122.765 122.820 0.069 0.000 1.897 5 A HA 0.243 4.563 4.320 0.000 0.000 0.215 5 A C 2.469 180.140 177.584 0.146 0.000 1.181 5 A CA 1.760 53.844 52.037 0.077 0.000 0.620 5 A CB -0.911 18.106 19.000 0.029 0.000 0.821 5 A HN 0.968 nan 8.150 nan 0.000 0.443 6 A N -0.248 122.634 122.820 0.104 0.000 1.930 6 A HA -0.122 4.198 4.320 0.000 0.000 0.217 6 A C 2.110 179.758 177.584 0.106 0.000 1.175 6 A CA 1.850 53.946 52.037 0.098 0.000 0.627 6 A CB -0.423 18.614 19.000 0.062 0.000 0.815 6 A HN 0.539 nan 8.150 nan 0.000 0.443 7 K N -1.299 119.165 120.400 0.107 0.000 2.063 7 K HA -0.186 4.135 4.320 0.000 0.000 0.208 7 K C 1.791 178.465 176.600 0.123 0.000 1.048 7 K CA 1.723 58.064 56.287 0.089 0.000 0.928 7 K CB -0.347 32.206 32.500 0.088 0.000 0.713 7 K HN 0.419 nan 8.250 nan 0.000 0.442 8 F N 2.252 122.248 119.950 0.077 0.000 2.095 8 F HA -0.191 4.336 4.527 0.000 0.000 0.298 8 F C 1.809 177.681 175.800 0.120 0.000 1.104 8 F CA 1.866 59.960 58.000 0.156 0.000 1.232 8 F CB -0.046 39.041 39.000 0.145 0.000 0.987 8 F HN 0.143 nan 8.300 nan 0.000 0.475 9 E N -0.085 120.273 120.200 0.264 0.000 2.077 9 E HA -0.269 4.082 4.350 0.000 0.000 0.193 9 E C 2.315 178.916 176.600 0.002 0.000 0.989 9 E CA 1.304 57.786 56.400 0.136 0.000 0.800 9 E CB -0.341 29.453 29.700 0.157 0.000 0.746 9 E HN 0.408 nan 8.360 nan 0.000 0.452 10 R N 1.033 121.530 120.500 -0.004 0.000 2.081 10 R HA -0.173 4.167 4.340 0.000 0.000 0.235 10 R C 2.121 178.348 176.300 -0.121 0.000 1.131 10 R CA 1.569 57.649 56.100 -0.034 0.000 0.960 10 R CB 0.058 30.345 30.300 -0.022 0.000 0.856 10 R HN 0.211 nan 8.270 nan 0.000 0.436 11 Q N -1.482 118.131 119.800 -0.311 0.000 2.245 11 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 11 Q C 0.781 176.139 176.000 -1.070 0.000 0.955 11 Q CA 0.830 56.226 55.803 -0.678 0.000 0.870 11 Q CB 0.457 28.621 28.738 -0.957 0.000 0.945 11 Q HN 0.605 nan 8.270 nan 0.000 0.461 12 H N -2.143 116.612 119.070 -0.524 0.000 3.398 12 H HA 0.256 4.812 4.556 0.000 0.000 0.260 12 H C -0.062 175.096 175.328 -0.284 0.000 1.189 12 H CA -0.043 55.612 56.048 -0.655 0.000 1.145 12 H CB 1.010 30.153 29.762 -1.033 0.000 1.599 12 H HN 0.077 nan 8.280 nan 0.000 0.615 13 M N 1.517 121.108 119.600 -0.015 0.000 2.205 13 M HA 0.243 4.723 4.480 0.000 0.000 0.344 13 M C -0.652 175.718 176.300 0.118 0.000 1.085 13 M CA -0.363 54.976 55.300 0.064 0.000 1.001 13 M CB 1.775 34.430 32.600 0.092 0.000 1.626 13 M HN -0.028 nan 8.290 nan 0.000 0.442 14 D N 1.633 122.090 120.400 0.095 0.000 2.330 14 D HA 0.245 4.885 4.640 0.000 0.000 0.249 14 D C 0.218 176.620 176.300 0.171 0.000 1.306 14 D CA -0.129 53.944 54.000 0.122 0.000 0.956 14 D CB 0.952 41.841 40.800 0.148 0.000 1.261 14 D HN 0.550 nan 8.370 nan 0.000 0.544 15 S N 0.708 116.477 115.700 0.116 0.000 2.634 15 S HA -0.010 4.460 4.470 0.000 0.000 0.221 15 S C 1.448 176.100 174.600 0.086 0.000 0.952 15 S CA 0.155 58.422 58.200 0.111 0.000 0.930 15 S CB -0.146 63.104 63.200 0.083 0.000 0.780 15 S HN 0.271 nan 8.310 nan 0.000 0.498 16 S N 0.279 116.029 115.700 0.082 0.000 2.593 16 S HA 0.194 4.664 4.470 0.000 0.000 0.217 16 S C 0.493 175.110 174.600 0.027 0.000 0.966 16 S CA 0.053 58.281 58.200 0.047 0.000 0.914 16 S CB -0.125 63.097 63.200 0.037 0.000 0.776 16 S HN 0.469 nan 8.310 nan 0.000 0.523 17 T N 0.492 115.060 114.554 0.024 0.000 2.923 17 T HA 0.463 4.813 4.350 0.000 0.000 0.311 17 T C 0.626 175.249 174.700 -0.130 0.000 1.183 17 T CA 0.005 62.059 62.100 -0.078 0.000 1.020 17 T CB 1.732 70.513 68.868 -0.145 0.000 1.165 17 T HN 0.168 nan 8.240 nan 0.000 0.482 18 S N 1.971 117.576 115.700 -0.159 0.000 2.527 18 S HA 0.613 5.084 4.470 0.000 0.000 0.222 18 S C 0.735 175.192 174.600 -0.239 0.000 0.985 18 S CA 0.390 58.517 58.200 -0.122 0.000 0.921 18 S CB -0.095 63.059 63.200 -0.077 0.000 0.772 18 S HN 1.272 nan 8.310 nan 0.000 0.529 19 A N 0.160 122.673 122.820 -0.513 0.000 2.515 19 A HA 0.754 5.075 4.320 0.000 0.000 0.292 19 A C -0.594 176.467 177.584 -0.871 0.000 1.065 19 A CA -0.567 51.066 52.037 -0.674 0.000 0.641 19 A CB -0.089 18.730 19.000 -0.301 0.000 1.306 19 A HN 1.107 nan 8.150 nan 0.000 0.441 20 A N 0.589 122.947 122.820 -0.769 0.000 2.567 20 A HA 0.446 4.766 4.320 0.000 0.000 0.240 20 A C 1.328 178.621 177.584 -0.485 0.000 1.053 20 A CA 0.649 52.154 52.037 -0.887 0.000 0.755 20 A CB -0.403 18.312 19.000 -0.475 0.000 0.978 20 A HN 1.956 nan 8.150 nan 0.000 0.507 21 S N 1.402 116.892 115.700 -0.351 0.000 2.436 21 S HA 0.176 4.646 4.470 0.000 0.000 0.228 21 S C 0.829 175.397 174.600 -0.053 0.000 1.014 21 S CA 0.595 58.718 58.200 -0.129 0.000 0.950 21 S CB -0.551 62.634 63.200 -0.026 0.000 0.784 21 S HN 1.924 nan 8.310 nan 0.000 0.504 22 S N 0.355 116.054 115.700 -0.002 0.000 2.661 22 S HA 0.437 4.907 4.470 0.000 0.000 0.268 22 S C 0.597 175.226 174.600 0.048 0.000 1.162 22 S CA -0.098 58.110 58.200 0.014 0.000 0.817 22 S CB 0.764 63.978 63.200 0.024 0.000 1.141 22 S HN 0.364 nan 8.310 nan 0.000 0.477 23 S N 0.780 116.505 115.700 0.041 0.000 2.500 23 S HA -0.140 4.330 4.470 0.000 0.000 0.239 23 S C 1.131 175.779 174.600 0.081 0.000 0.989 23 S CA 1.397 59.631 58.200 0.058 0.000 0.951 23 S CB -1.147 62.076 63.200 0.039 0.000 0.759 23 S HN 0.954 nan 8.310 nan 0.000 0.523 24 N N 0.262 119.008 118.700 0.076 0.000 2.398 24 N HA -0.024 4.716 4.740 0.000 0.000 0.188 24 N C 1.026 176.586 175.510 0.083 0.000 1.122 24 N CA 0.001 53.092 53.050 0.068 0.000 0.866 24 N CB -0.886 37.622 38.487 0.035 0.000 0.970 24 N HN 0.567 nan 8.380 nan 0.000 0.462 25 Y N 0.608 120.897 120.300 -0.018 0.000 2.145 25 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 25 Y C 1.909 177.776 175.900 -0.054 0.000 1.145 25 Y CA 1.548 59.614 58.100 -0.057 0.000 1.148 25 Y CB -0.451 37.967 38.460 -0.071 0.000 0.981 25 Y HN 0.179 nan 8.280 nan 0.000 0.507 26 c N 0.958 119.629 118.600 0.118 0.000 2.422 26 c HA -0.159 4.411 4.570 0.000 0.000 0.279 26 c C 2.467 176.550 174.090 -0.012 0.000 1.305 26 c CA 1.159 57.498 56.329 0.016 0.000 1.757 26 c CB -1.344 41.260 42.510 0.156 0.000 1.962 26 c HN 0.625 nan 8.230 nan 0.000 0.499 27 N N 0.712 119.466 118.700 0.089 0.000 2.166 27 N HA -0.126 4.615 4.740 0.000 0.000 0.186 27 N C 1.861 177.375 175.510 0.007 0.000 1.019 27 N CA 1.279 54.404 53.050 0.124 0.000 0.856 27 N CB -0.402 38.140 38.487 0.092 0.000 0.993 27 N HN 0.673 nan 8.380 nan 0.000 0.426 28 Q N -0.660 119.083 119.800 -0.095 0.000 2.123 28 Q HA 0.124 4.465 4.340 0.000 0.000 0.196 28 Q C 1.732 177.591 176.000 -0.235 0.000 0.958 28 Q CA 0.642 56.357 55.803 -0.146 0.000 0.841 28 Q CB 0.075 28.715 28.738 -0.163 0.000 0.915 28 Q HN 0.278 nan 8.270 nan 0.000 0.455 29 M N -0.053 119.290 119.600 -0.429 0.000 2.288 29 M HA -0.030 4.451 4.480 0.000 0.000 0.266 29 M C 2.049 178.214 176.300 -0.224 0.000 1.072 29 M CA 1.075 56.063 55.300 -0.520 0.000 1.132 29 M CB -0.510 31.398 32.600 -1.153 0.000 1.386 29 M HN 0.263 nan 8.290 nan 0.000 0.432 30 M N -0.077 119.422 119.600 -0.167 0.000 2.108 30 M HA -0.216 4.264 4.480 0.000 0.000 0.261 30 M C 2.094 178.363 176.300 -0.051 0.000 1.066 30 M CA 1.598 56.825 55.300 -0.122 0.000 1.107 30 M CB -1.317 31.044 32.600 -0.398 0.000 1.356 30 M HN 0.249 nan 8.290 nan 0.000 0.406 31 K N 0.497 120.878 120.400 -0.032 0.000 2.025 31 K HA -0.113 4.208 4.320 0.000 0.000 0.207 31 K C 2.084 178.664 176.600 -0.033 0.000 1.049 31 K CA 1.838 58.120 56.287 -0.010 0.000 0.933 31 K CB 0.039 32.534 32.500 -0.009 0.000 0.714 31 K HN 0.368 nan 8.250 nan 0.000 0.438 32 S N -0.138 115.519 115.700 -0.072 0.000 2.461 32 S HA 0.051 4.521 4.470 0.000 0.000 0.228 32 S C 1.456 176.025 174.600 -0.052 0.000 1.005 32 S CA 0.072 58.232 58.200 -0.067 0.000 0.942 32 S CB 0.034 63.179 63.200 -0.092 0.000 0.776 32 S HN 0.182 nan 8.310 nan 0.000 0.514 33 R N 1.859 122.333 120.500 -0.044 0.000 2.335 33 R HA 0.265 4.605 4.340 0.000 0.000 0.223 33 R C -0.067 176.220 176.300 -0.022 0.000 0.940 33 R CA -0.063 56.026 56.100 -0.018 0.000 1.086 33 R CB -1.281 29.041 30.300 0.036 0.000 1.073 33 R HN 0.428 nan 8.270 nan 0.000 0.504 34 N N 0.304 118.994 118.700 -0.016 0.000 2.776 34 N HA -0.175 4.565 4.740 0.000 0.000 0.249 34 N C 0.190 175.697 175.510 -0.004 0.000 1.111 34 N CA 0.602 53.650 53.050 -0.004 0.000 0.711 34 N CB -1.382 37.102 38.487 -0.005 0.000 1.065 34 N HN 0.299 nan 8.380 nan 0.000 0.556 35 L N -0.382 120.833 121.223 -0.014 0.000 2.628 35 L HA 0.132 4.472 4.340 0.000 0.000 0.229 35 L C 1.410 178.303 176.870 0.038 0.000 1.137 35 L CA 1.069 55.894 54.840 -0.025 0.000 0.909 35 L CB 0.046 42.047 42.059 -0.096 0.000 1.137 35 L HN 0.233 nan 8.230 nan 0.000 0.470 36 T N -5.693 108.909 114.554 0.081 0.000 3.231 36 T HA 0.086 4.436 4.350 0.000 0.000 0.292 36 T C 1.374 176.203 174.700 0.214 0.000 1.001 36 T CA -0.442 61.761 62.100 0.172 0.000 0.920 36 T CB 0.420 69.402 68.868 0.191 0.000 1.140 36 T HN -0.020 nan 8.240 nan 0.000 0.525 37 K N 2.239 122.723 120.400 0.141 0.000 1.984 37 K HA -0.093 4.228 4.320 0.000 0.000 0.209 37 K C 0.828 177.550 176.600 0.203 0.000 1.046 37 K CA 1.954 58.326 56.287 0.141 0.000 0.934 37 K CB -0.123 32.418 32.500 0.069 0.000 0.717 37 K HN 0.482 nan 8.250 nan 0.000 0.438 38 D N 0.201 120.650 120.400 0.081 0.000 2.407 38 D HA 0.031 4.671 4.640 0.000 0.000 0.208 38 D C 0.312 176.358 176.300 -0.422 0.000 1.083 38 D CA -0.004 53.956 54.000 -0.067 0.000 0.844 38 D CB 0.725 41.478 40.800 -0.079 0.000 0.967 38 D HN 0.290 nan 8.370 nan 0.000 0.506 39 R N -0.829 119.538 120.500 -0.222 0.000 2.690 39 R HA 0.429 4.769 4.340 0.000 0.000 0.269 39 R C -1.471 174.877 176.300 0.080 0.000 1.037 39 R CA -0.748 55.178 56.100 -0.290 0.000 0.877 39 R CB 0.398 30.583 30.300 -0.192 0.000 1.255 39 R HN -0.191 nan 8.270 nan 0.000 0.467 40 c N 2.181 120.875 118.600 0.156 0.000 2.383 40 c HA 0.194 4.765 4.570 0.000 0.000 0.350 40 c C 0.650 174.841 174.090 0.169 0.000 1.173 40 c CA -0.227 56.233 56.329 0.218 0.000 1.645 40 c CB -0.801 41.805 42.510 0.161 0.000 2.221 40 c HN 0.717 nan 8.230 nan 0.000 0.528 41 K N 6.289 126.791 120.400 0.171 0.000 2.447 41 K HA 0.044 4.364 4.320 0.000 0.000 0.281 41 K C -1.216 175.506 176.600 0.203 0.000 1.031 41 K CA -0.547 55.808 56.287 0.115 0.000 1.019 41 K CB 0.787 33.304 32.500 0.029 0.000 0.918 41 K HN 0.379 nan 8.250 nan 0.000 0.476 42 P HA -0.043 nan 4.420 nan 0.000 0.224 42 P C -0.419 177.004 177.300 0.206 0.000 1.157 42 P CA 0.416 63.619 63.100 0.172 0.000 0.799 42 P CB 0.371 32.124 31.700 0.089 0.000 0.809 43 V N -0.458 119.528 119.914 0.119 0.000 2.971 43 V HA 0.537 4.657 4.120 0.000 0.000 0.309 43 V C -0.869 175.202 176.094 -0.038 0.000 1.130 43 V CA -0.616 61.725 62.300 0.068 0.000 0.964 43 V CB 2.175 34.033 31.823 0.059 0.000 1.029 43 V HN -0.024 nan 8.190 nan 0.000 0.427 44 N N 0.316 118.940 118.700 -0.125 0.000 2.636 44 N HA 0.596 5.337 4.740 0.000 0.000 0.261 44 N C -1.370 173.923 175.510 -0.362 0.000 1.195 44 N CA -0.265 52.610 53.050 -0.290 0.000 0.902 44 N CB 2.462 40.659 38.487 -0.484 0.000 1.627 44 N HN 0.686 nan 8.380 nan 0.000 0.491 45 T N 2.148 116.388 114.554 -0.524 0.000 2.829 45 T HA 0.569 4.919 4.350 0.000 0.000 0.280 45 T C -1.032 173.271 174.700 -0.661 0.000 0.999 45 T CA -0.176 61.575 62.100 -0.583 0.000 0.983 45 T CB 0.307 68.608 68.868 -0.945 0.000 0.968 45 T HN 0.243 nan 8.240 nan 0.000 0.446 46 F N 1.370 121.144 119.950 -0.293 0.000 2.492 46 F HA 0.653 5.180 4.527 0.000 0.000 0.327 46 F C -0.041 175.468 175.800 -0.485 0.000 1.079 46 F CA -0.955 56.852 58.000 -0.321 0.000 0.967 46 F CB 1.594 40.500 39.000 -0.157 0.000 1.169 46 F HN 0.162 nan 8.300 nan 0.000 0.472 47 V N 2.580 122.340 119.914 -0.257 0.000 2.409 47 V HA 0.268 4.388 4.120 0.000 0.000 0.291 47 V C -0.504 175.406 176.094 -0.306 0.000 1.020 47 V CA -0.859 61.292 62.300 -0.248 0.000 0.848 47 V CB 1.264 33.079 31.823 -0.013 0.000 0.990 47 V HN 0.630 nan 8.190 nan 0.000 0.430 48 H N 4.118 123.219 119.070 0.052 0.000 2.565 48 H HA 0.549 5.105 4.556 0.000 0.000 0.231 48 H C -0.292 175.056 175.328 0.032 0.000 1.692 48 H CA -0.200 55.862 56.048 0.024 0.000 1.269 48 H CB 0.428 30.172 29.762 -0.030 0.000 1.615 48 H HN 0.616 nan 8.280 nan 0.000 0.554 49 E N 0.258 120.519 120.200 0.102 0.000 2.446 49 E HA 0.169 4.520 4.350 0.000 0.000 0.276 49 E C -0.322 176.328 176.600 0.083 0.000 0.969 49 E CA -0.781 55.672 56.400 0.088 0.000 0.800 49 E CB 2.522 32.271 29.700 0.081 0.000 1.341 49 E HN 0.217 nan 8.360 nan 0.000 0.460 50 S N 0.447 116.190 115.700 0.071 0.000 2.560 50 S HA -0.004 4.466 4.470 0.000 0.000 0.284 50 S C 1.217 175.862 174.600 0.075 0.000 1.327 50 S CA -0.322 57.918 58.200 0.066 0.000 1.055 50 S CB 0.211 63.442 63.200 0.052 0.000 0.868 50 S HN 0.498 nan 8.310 nan 0.000 0.506 51 L N 5.669 126.939 121.223 0.078 0.000 2.191 51 L HA 0.078 4.418 4.340 0.000 0.000 0.212 51 L C 2.297 179.203 176.870 0.060 0.000 1.103 51 L CA 2.381 57.275 54.840 0.089 0.000 0.769 51 L CB -1.138 40.973 42.059 0.088 0.000 0.908 51 L HN 0.842 nan 8.230 nan 0.000 0.438 52 A N -1.113 121.735 122.820 0.046 0.000 1.969 52 A HA -0.166 4.154 4.320 0.000 0.000 0.218 52 A C 2.001 179.601 177.584 0.027 0.000 1.169 52 A CA 1.644 53.699 52.037 0.030 0.000 0.635 52 A CB -0.601 18.416 19.000 0.028 0.000 0.810 52 A HN 0.508 nan 8.150 nan 0.000 0.445 53 D N -0.348 120.075 120.400 0.038 0.000 2.149 53 D HA -0.069 4.571 4.640 0.000 0.000 0.201 53 D C 2.027 178.347 176.300 0.033 0.000 0.972 53 D CA 1.283 55.305 54.000 0.038 0.000 0.835 53 D CB -0.062 40.768 40.800 0.049 0.000 0.966 53 D HN 0.240 nan 8.370 nan 0.000 0.476 54 V N 1.027 120.971 119.914 0.050 0.000 2.488 54 V HA -0.182 3.938 4.120 0.000 0.000 0.246 54 V C 2.415 178.500 176.094 -0.016 0.000 1.046 54 V CA 1.245 63.578 62.300 0.055 0.000 1.053 54 V CB -0.397 31.512 31.823 0.143 0.000 0.679 54 V HN 0.145 nan 8.190 nan 0.000 0.458 55 Q N 0.150 119.934 119.800 -0.026 0.000 2.170 55 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 55 Q C 2.347 178.294 176.000 -0.088 0.000 0.976 55 Q CA 1.638 57.393 55.803 -0.079 0.000 0.858 55 Q CB -0.394 28.316 28.738 -0.048 0.000 0.907 55 Q HN 0.663 nan 8.270 nan 0.000 0.433 56 A N 0.416 123.203 122.820 -0.055 0.000 2.070 56 A HA -0.099 4.222 4.320 0.000 0.000 0.220 56 A C 2.220 179.736 177.584 -0.113 0.000 1.159 56 A CA 0.837 52.836 52.037 -0.063 0.000 0.656 56 A CB -0.433 18.554 19.000 -0.023 0.000 0.800 56 A HN 0.210 nan 8.150 nan 0.000 0.453 57 V N -0.920 118.925 119.914 -0.115 0.000 2.568 57 V HA -0.320 3.800 4.120 0.000 0.000 0.253 57 V C 2.296 178.253 176.094 -0.228 0.000 1.072 57 V CA 1.830 64.042 62.300 -0.148 0.000 1.084 57 V CB -1.192 30.577 31.823 -0.090 0.000 0.676 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N 0.676 119.097 118.600 -0.299 0.000 2.466 58 c HA -0.016 4.554 4.570 0.000 0.000 0.283 58 c C 2.371 176.034 174.090 -0.712 0.000 1.472 58 c CA 1.037 57.016 56.329 -0.585 0.000 1.765 58 c CB -1.516 40.756 42.510 -0.397 0.000 1.724 58 c HN 0.728 nan 8.230 nan 0.000 0.560 59 S N -1.393 114.088 115.700 -0.364 0.000 2.664 59 S HA 0.264 4.734 4.470 0.000 0.000 0.245 59 S C 0.250 174.753 174.600 -0.162 0.000 1.019 59 S CA -0.423 57.630 58.200 -0.245 0.000 0.996 59 S CB -0.002 63.123 63.200 -0.125 0.000 0.878 59 S HN 0.694 nan 8.310 nan 0.000 0.493 60 Q N 1.349 121.007 119.800 -0.237 0.000 3.071 60 Q HA 0.403 4.744 4.340 0.000 0.000 0.204 60 Q C -0.368 175.514 176.000 -0.197 0.000 1.165 60 Q CA -0.840 54.674 55.803 -0.481 0.000 0.372 60 Q CB 0.286 28.448 28.738 -0.961 0.000 5.650 60 Q HN 0.336 nan 8.270 nan 0.000 0.309 61 K N 2.145 122.409 120.400 -0.228 0.000 2.312 61 K HA 0.084 4.405 4.320 0.000 0.000 0.287 61 K C -0.696 175.937 176.600 0.055 0.000 1.062 61 K CA 0.051 56.375 56.287 0.062 0.000 0.934 61 K CB 0.290 32.851 32.500 0.103 0.000 1.027 61 K HN 0.394 nan 8.250 nan 0.000 0.478 62 N N 3.827 122.555 118.700 0.046 0.000 2.470 62 N HA 0.122 4.863 4.740 0.000 0.000 0.268 62 N C -0.726 174.670 175.510 -0.190 0.000 1.136 62 N CA -0.524 52.408 53.050 -0.198 0.000 0.961 62 N CB 0.749 39.166 38.487 -0.118 0.000 1.067 62 N HN 0.363 nan 8.380 nan 0.000 0.468 63 V N 0.329 120.082 119.914 -0.269 0.000 3.102 63 V HA 0.786 4.906 4.120 0.000 0.000 0.312 63 V C -0.074 175.915 176.094 -0.175 0.000 1.135 63 V CA -1.287 60.912 62.300 -0.167 0.000 1.022 63 V CB 1.020 32.769 31.823 -0.125 0.000 1.056 63 V HN 0.682 nan 8.190 nan 0.000 0.436 64 A N 0.517 123.269 122.820 -0.113 0.000 2.440 64 A HA 0.518 4.838 4.320 0.000 0.000 0.251 64 A C 0.376 177.910 177.584 -0.083 0.000 1.089 64 A CA -0.123 51.857 52.037 -0.095 0.000 0.779 64 A CB -0.157 18.806 19.000 -0.062 0.000 1.022 64 A HN 1.131 nan 8.150 nan 0.000 0.492 65 c N 2.622 121.179 118.600 -0.073 0.000 2.644 65 c HA 0.239 4.809 4.570 0.000 0.000 0.417 65 c C 1.656 175.739 174.090 -0.011 0.000 1.304 65 c CA -0.454 55.855 56.329 -0.034 0.000 2.035 65 c CB 0.253 42.748 42.510 -0.026 0.000 2.673 65 c HN 0.957 nan 8.230 nan 0.000 0.602 66 K N 1.083 121.493 120.400 0.015 0.000 2.137 66 K HA 0.045 4.366 4.320 0.000 0.000 0.202 66 K C 1.010 177.637 176.600 0.045 0.000 1.052 66 K CA 0.810 57.111 56.287 0.023 0.000 0.961 66 K CB -0.315 32.200 32.500 0.025 0.000 0.741 66 K HN 0.840 nan 8.250 nan 0.000 0.452 67 D N -1.686 118.773 120.400 0.099 0.000 3.798 67 D HA -0.218 4.422 4.640 0.000 0.000 0.150 67 D C 0.799 177.158 176.300 0.098 0.000 0.953 67 D CA 2.161 56.206 54.000 0.075 0.000 1.089 67 D CB -1.237 39.551 40.800 -0.019 0.000 0.535 67 D HN 0.366 nan 8.370 nan 0.000 0.563 68 G N -1.242 107.514 108.800 -0.075 0.000 2.332 68 G HA2 0.357 4.317 3.960 0.000 0.000 0.265 68 G HA3 0.357 4.317 3.960 0.000 0.000 0.265 68 G C -0.741 174.123 174.900 -0.061 0.000 1.329 68 G CA 0.606 45.649 45.100 -0.094 0.000 0.949 68 G HN 0.492 nan 8.290 nan 0.000 0.476 69 Q N -1.083 118.683 119.800 -0.058 0.000 3.078 69 Q HA 0.592 4.932 4.340 0.000 0.000 0.209 69 Q C 1.428 177.392 176.000 -0.059 0.000 1.169 69 Q CA 0.714 56.490 55.803 -0.046 0.000 0.335 69 Q CB -0.227 28.493 28.738 -0.031 0.000 5.772 69 Q HN 0.875 nan 8.270 nan 0.000 0.311 70 T N -1.491 113.025 114.554 -0.063 0.000 3.293 70 T HA 0.195 4.545 4.350 0.000 0.000 0.276 70 T C -0.081 174.518 174.700 -0.168 0.000 1.003 70 T CA -0.509 61.526 62.100 -0.108 0.000 0.916 70 T CB -0.592 68.222 68.868 -0.089 0.000 1.134 70 T HN 0.457 nan 8.240 nan 0.000 0.530 71 N N 0.561 119.193 118.700 -0.113 0.000 2.455 71 N HA 0.151 4.891 4.740 0.000 0.000 0.258 71 N C -0.383 175.027 175.510 -0.166 0.000 1.158 71 N CA -0.430 52.577 53.050 -0.072 0.000 0.893 71 N CB -0.685 37.863 38.487 0.101 0.000 1.173 71 N HN 0.308 nan 8.380 nan 0.000 0.503 72 c N 0.434 118.813 118.600 -0.367 0.000 2.358 72 c HA 0.618 5.188 4.570 0.000 0.000 0.354 72 c C -0.698 172.956 174.090 -0.725 0.000 1.183 72 c CA -0.374 55.763 56.329 -0.320 0.000 2.150 72 c CB -0.089 42.313 42.510 -0.180 0.000 2.361 72 c HN 0.463 nan 8.230 nan 0.000 0.535 73 Y N 0.525 120.766 120.300 -0.098 0.000 2.479 73 Y HA 0.433 4.983 4.550 0.000 0.000 0.338 73 Y C -0.132 175.684 175.900 -0.140 0.000 1.055 73 Y CA -0.466 57.568 58.100 -0.109 0.000 1.023 73 Y CB 1.110 39.502 38.460 -0.114 0.000 1.287 73 Y HN 0.602 nan 8.280 nan 0.000 0.447 74 Q N 2.137 121.928 119.800 -0.015 0.000 2.256 74 Q HA 0.518 4.858 4.340 0.000 0.000 0.257 74 Q C -0.526 175.429 176.000 -0.075 0.000 0.936 74 Q CA -0.807 54.968 55.803 -0.046 0.000 0.903 74 Q CB 1.347 30.052 28.738 -0.054 0.000 1.263 74 Q HN 0.811 nan 8.270 nan 0.000 0.440 75 S N 2.994 118.688 115.700 -0.011 0.000 2.549 75 S HA 0.088 4.558 4.470 0.000 0.000 0.279 75 S C 0.382 175.064 174.600 0.137 0.000 1.321 75 S CA -0.436 57.764 58.200 0.002 0.000 1.054 75 S CB 0.370 63.618 63.200 0.079 0.000 0.899 75 S HN 0.638 nan 8.310 nan 0.000 0.497 76 Y N 2.035 122.403 120.300 0.114 0.000 2.293 76 Y HA 0.105 4.655 4.550 0.000 0.000 0.291 76 Y C 1.724 177.745 175.900 0.202 0.000 1.137 76 Y CA -0.027 58.138 58.100 0.109 0.000 1.202 76 Y CB -0.758 37.742 38.460 0.067 0.000 0.990 76 Y HN 0.566 nan 8.280 nan 0.000 0.537 77 S N -0.620 115.274 115.700 0.324 0.000 2.672 77 S HA 0.329 4.799 4.470 0.000 0.000 0.276 77 S C 0.179 174.834 174.600 0.092 0.000 1.207 77 S CA -0.636 57.686 58.200 0.204 0.000 1.002 77 S CB 1.147 64.424 63.200 0.128 0.000 0.998 77 S HN 0.021 nan 8.310 nan 0.000 0.542 78 T N 3.092 117.603 114.554 -0.072 0.000 2.889 78 T HA 0.483 4.833 4.350 0.000 0.000 0.291 78 T C -0.231 174.422 174.700 -0.078 0.000 0.995 78 T CA -0.078 61.871 62.100 -0.251 0.000 1.092 78 T CB 0.301 69.030 68.868 -0.232 0.000 0.954 78 T HN 0.394 nan 8.240 nan 0.000 0.506 79 M N 1.555 121.123 119.600 -0.053 0.000 2.591 79 M HA 0.381 4.861 4.480 0.000 0.000 0.306 79 M C 0.074 176.391 176.300 0.028 0.000 1.190 79 M CA -0.853 54.456 55.300 0.014 0.000 0.889 79 M CB 2.346 34.975 32.600 0.049 0.000 1.728 79 M HN 0.502 nan 8.290 nan 0.000 0.458 80 S N 3.034 118.768 115.700 0.056 0.000 2.448 80 S HA 0.612 5.082 4.470 0.000 0.000 0.279 80 S C -0.707 173.971 174.600 0.130 0.000 1.195 80 S CA -0.622 57.631 58.200 0.088 0.000 1.051 80 S CB -0.363 62.903 63.200 0.110 0.000 0.948 80 S HN 0.523 nan 8.310 nan 0.000 0.493 81 I N 1.812 122.451 120.570 0.116 0.000 3.042 81 I HA 0.706 4.877 4.170 0.000 0.000 0.310 81 I C -0.678 175.512 176.117 0.122 0.000 1.117 81 I CA -0.759 60.579 61.300 0.062 0.000 1.003 81 I CB 2.456 40.471 38.000 0.026 0.000 1.228 81 I HN 0.296 nan 8.210 nan 0.000 0.443 82 T N 1.887 116.500 114.554 0.098 0.000 2.812 82 T HA 0.312 4.662 4.350 0.000 0.000 0.282 82 T C -1.123 173.640 174.700 0.106 0.000 0.990 82 T CA -0.149 62.043 62.100 0.153 0.000 0.960 82 T CB 1.126 70.160 68.868 0.277 0.000 0.948 82 T HN 0.767 nan 8.240 nan 0.000 0.438 83 D N 1.630 122.079 120.400 0.081 0.000 2.249 83 D HA 0.384 5.024 4.640 0.000 0.000 0.246 83 D C -0.703 175.658 176.300 0.100 0.000 1.114 83 D CA -0.336 53.696 54.000 0.054 0.000 0.854 83 D CB 0.528 41.359 40.800 0.052 0.000 1.132 83 D HN 0.454 nan 8.370 nan 0.000 0.461 84 c N 4.790 123.435 118.600 0.075 0.000 2.281 84 c HA 0.587 5.157 4.570 0.000 0.000 0.323 84 c C 0.125 174.312 174.090 0.162 0.000 1.270 84 c CA -0.738 55.655 56.329 0.107 0.000 1.559 84 c CB -0.168 42.329 42.510 -0.022 0.000 2.239 84 c HN 0.594 nan 8.230 nan 0.000 0.488 85 R N 1.680 122.342 120.500 0.269 0.000 2.561 85 R HA 0.330 4.670 4.340 0.000 0.000 0.297 85 R C -0.329 176.138 176.300 0.278 0.000 0.969 85 R CA -0.408 55.843 56.100 0.251 0.000 0.879 85 R CB 1.316 31.697 30.300 0.134 0.000 1.178 85 R HN 0.836 nan 8.270 nan 0.000 0.445 86 E N 1.811 122.125 120.200 0.190 0.000 2.452 86 E HA -0.025 4.325 4.350 0.000 0.000 0.261 86 E C -0.396 176.144 176.600 -0.100 0.000 0.987 86 E CA 0.197 56.495 56.400 -0.170 0.000 0.926 86 E CB 0.702 30.327 29.700 -0.125 0.000 0.934 86 E HN 0.563 nan 8.360 nan 0.000 0.452 87 T N 1.008 115.472 114.554 -0.150 0.000 2.847 87 T HA 0.337 4.687 4.350 0.000 0.000 0.279 87 T C 1.324 175.986 174.700 -0.064 0.000 0.984 87 T CA -0.432 61.626 62.100 -0.070 0.000 0.988 87 T CB 1.519 70.348 68.868 -0.066 0.000 1.040 87 T HN 0.520 nan 8.240 nan 0.000 0.528 88 G N 0.496 109.276 108.800 -0.034 0.000 2.442 88 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 88 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 88 G C 1.451 176.331 174.900 -0.034 0.000 1.141 88 G CA 0.814 45.897 45.100 -0.027 0.000 0.763 88 G HN 0.923 nan 8.290 nan 0.000 0.554 89 S N -0.425 115.251 115.700 -0.040 0.000 2.634 89 S HA 0.345 4.816 4.470 0.000 0.000 0.221 89 S C 0.911 175.479 174.600 -0.054 0.000 0.952 89 S CA 0.233 58.410 58.200 -0.038 0.000 0.930 89 S CB 0.205 63.386 63.200 -0.031 0.000 0.780 89 S HN 0.261 nan 8.310 nan 0.000 0.498 90 S N 1.628 117.280 115.700 -0.081 0.000 2.565 90 S HA 0.513 4.983 4.470 0.000 0.000 0.276 90 S C -0.526 174.036 174.600 -0.064 0.000 1.326 90 S CA -0.449 57.685 58.200 -0.110 0.000 1.045 90 S CB 0.693 63.767 63.200 -0.210 0.000 0.918 90 S HN 0.577 nan 8.310 nan 0.000 0.505 91 K N 3.241 123.615 120.400 -0.043 0.000 2.561 91 K HA 0.228 4.548 4.320 0.000 0.000 0.254 91 K C -1.639 174.982 176.600 0.035 0.000 0.942 91 K CA -0.765 55.528 56.287 0.009 0.000 0.818 91 K CB 0.910 33.415 32.500 0.009 0.000 1.306 91 K HN 0.689 nan 8.250 nan 0.000 0.435 92 Y N 5.516 125.802 120.300 -0.025 0.000 2.811 92 Y HA 0.019 4.569 4.550 0.000 0.000 0.334 92 Y C -1.452 174.442 175.900 -0.009 0.000 1.247 92 Y CA -0.394 57.699 58.100 -0.011 0.000 1.526 92 Y CB 0.845 39.304 38.460 -0.002 0.000 1.284 92 Y HN 0.533 nan 8.280 nan 0.000 0.586 93 P HA 0.051 nan 4.420 nan 0.000 0.262 93 P C -0.805 176.249 177.300 -0.409 0.000 1.304 93 P CA 0.340 62.779 63.100 -1.102 0.000 0.859 93 P CB 0.321 31.387 31.700 -1.056 0.000 1.310 94 N N 0.778 119.347 118.700 -0.218 0.000 3.188 94 N HA 0.093 4.833 4.740 0.000 0.000 0.279 94 N C -0.278 175.180 175.510 -0.087 0.000 1.213 94 N CA -0.107 52.872 53.050 -0.119 0.000 1.138 94 N CB -0.289 38.144 38.487 -0.091 0.000 1.417 94 N HN 0.127 nan 8.380 nan 0.000 0.526 95 c N 1.210 119.776 118.600 -0.057 0.000 2.632 95 c HA 0.617 5.187 4.570 0.000 0.000 0.415 95 c C 1.071 175.056 174.090 -0.175 0.000 1.332 95 c CA -0.730 55.547 56.329 -0.086 0.000 1.874 95 c CB -0.832 41.735 42.510 0.094 0.000 2.596 95 c HN 0.580 nan 8.230 nan 0.000 0.590 96 A N 3.222 125.814 122.820 -0.380 0.000 2.401 96 A HA 0.862 5.182 4.320 0.000 0.000 0.310 96 A C -1.520 175.715 177.584 -0.583 0.000 1.075 96 A CA -0.382 51.480 52.037 -0.291 0.000 0.746 96 A CB 0.849 19.764 19.000 -0.142 0.000 1.277 96 A HN 0.777 nan 8.150 nan 0.000 0.425 97 Y N 0.452 120.767 120.300 0.026 0.000 2.477 97 Y HA 0.574 5.124 4.550 0.000 0.000 0.347 97 Y C 0.167 176.093 175.900 0.043 0.000 0.981 97 Y CA -0.884 57.239 58.100 0.038 0.000 1.033 97 Y CB 2.138 40.629 38.460 0.052 0.000 1.245 97 Y HN 0.652 nan 8.280 nan 0.000 0.455 98 K N 1.188 121.698 120.400 0.184 0.000 2.234 98 K HA 0.383 4.703 4.320 0.000 0.000 0.282 98 K C -0.814 175.885 176.600 0.164 0.000 1.039 98 K CA -0.147 56.220 56.287 0.133 0.000 0.928 98 K CB 0.719 33.272 32.500 0.088 0.000 1.039 98 K HN 0.633 nan 8.250 nan 0.000 0.470 99 T N 3.976 118.615 114.554 0.142 0.000 2.744 99 T HA 0.354 4.704 4.350 0.000 0.000 0.291 99 T C -0.772 173.986 174.700 0.096 0.000 0.957 99 T CA -0.320 61.867 62.100 0.146 0.000 1.002 99 T CB 0.769 69.729 68.868 0.154 0.000 0.919 99 T HN 0.573 nan 8.240 nan 0.000 0.468 100 T N 4.515 119.122 114.554 0.088 0.000 2.841 100 T HA 0.324 4.674 4.350 0.000 0.000 0.285 100 T C -0.289 174.438 174.700 0.044 0.000 0.991 100 T CA -0.774 61.360 62.100 0.057 0.000 0.966 100 T CB 1.447 70.348 68.868 0.056 0.000 0.962 100 T HN 0.495 nan 8.240 nan 0.000 0.438 101 Q N 1.490 121.301 119.800 0.019 0.000 2.293 101 Q HA 0.722 5.063 4.340 0.000 0.000 0.251 101 Q C -0.336 175.675 176.000 0.019 0.000 0.930 101 Q CA -0.623 55.184 55.803 0.007 0.000 0.893 101 Q CB 1.465 30.186 28.738 -0.028 0.000 1.215 101 Q HN 0.788 nan 8.270 nan 0.000 0.425 102 A N 2.796 125.634 122.820 0.029 0.000 2.588 102 A HA 0.664 4.984 4.320 0.000 0.000 0.290 102 A C -1.472 176.127 177.584 0.025 0.000 1.136 102 A CA -0.930 51.123 52.037 0.026 0.000 0.681 102 A CB 1.556 20.577 19.000 0.035 0.000 1.282 102 A HN 0.799 nan 8.150 nan 0.000 0.421 103 N N 0.428 119.134 118.700 0.010 0.000 2.549 103 N HA 0.531 5.271 4.740 0.000 0.000 0.281 103 N C -1.263 174.222 175.510 -0.042 0.000 1.084 103 N CA -0.556 52.488 53.050 -0.011 0.000 0.862 103 N CB 1.582 40.057 38.487 -0.019 0.000 1.333 103 N HN 0.445 nan 8.380 nan 0.000 0.523 104 K N 0.567 120.936 120.400 -0.052 0.000 2.522 104 K HA 0.392 4.713 4.320 0.000 0.000 0.275 104 K C -0.906 175.611 176.600 -0.138 0.000 1.006 104 K CA -0.762 55.479 56.287 -0.077 0.000 0.890 104 K CB 1.243 33.767 32.500 0.040 0.000 1.475 104 K HN 0.467 nan 8.250 nan 0.000 0.441 105 H N 1.359 120.463 119.070 0.057 0.000 2.629 105 H HA 0.287 4.843 4.556 0.000 0.000 0.357 105 H C 0.393 175.742 175.328 0.034 0.000 1.121 105 H CA -0.015 56.060 56.048 0.045 0.000 1.406 105 H CB 0.789 30.572 29.762 0.034 0.000 1.456 105 H HN 0.470 nan 8.280 nan 0.000 0.579 106 I N -0.056 120.585 120.570 0.118 0.000 2.607 106 I HA 0.532 4.702 4.170 0.000 0.000 0.305 106 I C -0.567 175.468 176.117 -0.137 0.000 0.995 106 I CA -1.023 60.278 61.300 0.001 0.000 1.148 106 I CB 1.634 39.685 38.000 0.084 0.000 1.323 106 I HN 0.286 nan 8.210 nan 0.000 0.461 107 I N 5.439 125.784 120.570 -0.376 0.000 2.447 107 I HA 0.489 4.660 4.170 0.000 0.000 0.287 107 I C -0.399 175.424 176.117 -0.491 0.000 1.023 107 I CA -0.789 60.319 61.300 -0.320 0.000 1.083 107 I CB 1.966 39.820 38.000 -0.244 0.000 1.245 107 I HN 0.539 nan 8.210 nan 0.000 0.434 108 V N 2.530 122.285 119.914 -0.265 0.000 3.001 108 V HA 0.967 5.087 4.120 0.000 0.000 0.314 108 V C -0.107 175.947 176.094 -0.066 0.000 1.099 108 V CA -0.820 61.350 62.300 -0.218 0.000 0.989 108 V CB 1.701 33.412 31.823 -0.186 0.000 1.040 108 V HN 0.734 nan 8.190 nan 0.000 0.434 109 A N 1.417 124.236 122.820 -0.002 0.000 2.312 109 A HA 0.813 5.133 4.320 0.000 0.000 0.326 109 A C -0.203 177.322 177.584 -0.098 0.000 1.172 109 A CA -0.359 51.694 52.037 0.027 0.000 0.821 109 A CB 0.804 19.860 19.000 0.094 0.000 1.166 109 A HN 1.132 nan 8.150 nan 0.000 0.493 110 c N 0.888 119.396 118.600 -0.154 0.000 2.614 110 c HA 0.959 5.530 4.570 0.000 0.000 0.320 110 c C -0.127 173.596 174.090 -0.611 0.000 1.200 110 c CA -0.312 55.706 56.329 -0.518 0.000 1.700 110 c CB 1.663 43.606 42.510 -0.945 0.000 2.275 110 c HN 0.998 nan 8.230 nan 0.000 0.492 111 E N -0.212 119.631 120.200 -0.596 0.000 2.401 111 E HA 0.626 4.976 4.350 0.000 0.000 0.280 111 E C -0.260 176.306 176.600 -0.056 0.000 1.039 111 E CA 0.907 57.180 56.400 -0.211 0.000 0.814 111 E CB 1.781 31.437 29.700 -0.073 0.000 1.275 111 E HN 1.504 nan 8.360 nan 0.000 0.448 112 G N 1.967 110.863 108.800 0.160 0.000 2.566 112 G HA2 -0.085 3.875 3.960 0.000 0.000 0.599 112 G HA3 -0.085 3.875 3.960 0.000 0.000 0.599 112 G C -1.042 173.956 174.900 0.164 0.000 1.292 112 G CA -0.349 44.819 45.100 0.113 0.000 0.922 112 G HN 0.631 nan 8.290 nan 0.000 0.514 113 N N 0.979 119.731 118.700 0.086 0.000 2.519 113 N HA 0.554 5.294 4.740 0.000 0.000 0.286 113 N C -1.910 173.624 175.510 0.040 0.000 1.079 113 N CA -1.094 51.995 53.050 0.066 0.000 0.878 113 N CB 1.490 40.001 38.487 0.039 0.000 1.375 113 N HN 0.704 nan 8.380 nan 0.000 0.514 114 P HA 0.005 nan 4.420 nan 0.000 0.272 114 P C -1.184 176.168 177.300 0.087 0.000 1.223 114 P CA -0.039 63.093 63.100 0.053 0.000 0.784 114 P CB 0.737 32.453 31.700 0.027 0.000 0.923 115 Y N 2.711 122.975 120.300 -0.061 0.000 2.624 115 Y HA 0.319 4.869 4.550 0.000 0.000 0.354 115 Y C 0.224 176.057 175.900 -0.112 0.000 1.051 115 Y CA -0.198 57.853 58.100 -0.080 0.000 1.377 115 Y CB -0.256 38.147 38.460 -0.095 0.000 1.168 115 Y HN 0.253 nan 8.280 nan 0.000 0.525 116 V N 3.880 123.636 119.914 -0.264 0.000 3.158 116 V HA 0.761 4.881 4.120 0.000 0.000 0.311 116 V C -2.946 172.902 176.094 -0.411 0.000 1.181 116 V CA -3.391 58.743 62.300 -0.278 0.000 1.054 116 V CB 1.953 33.680 31.823 -0.160 0.000 1.085 116 V HN 0.449 nan 8.190 nan 0.000 0.446 117 P HA 0.323 nan 4.420 nan 0.000 0.271 117 P C 0.439 177.355 177.300 -0.640 0.000 1.216 117 P CA 0.241 62.909 63.100 -0.721 0.000 0.771 117 P CB 1.065 32.004 31.700 -1.268 0.000 0.864 118 V N -0.121 119.584 119.914 -0.348 0.000 3.562 118 V HA 0.339 4.459 4.120 0.000 0.000 0.270 118 V C 0.202 176.449 176.094 0.255 0.000 1.418 118 V CA 0.360 62.640 62.300 -0.033 0.000 1.033 118 V CB -0.917 30.895 31.823 -0.020 0.000 0.820 118 V HN 0.619 nan 8.190 nan 0.000 0.441 119 H N -0.566 118.571 119.070 0.113 0.000 2.996 119 H HA 0.613 5.170 4.556 0.000 0.000 0.368 119 H C -1.929 173.534 175.328 0.224 0.000 1.185 119 H CA -0.968 55.219 56.048 0.232 0.000 1.160 119 H CB 2.066 31.890 29.762 0.105 0.000 1.820 119 H HN 0.101 nan 8.280 nan 0.000 0.547 120 F N 4.491 124.241 119.950 -0.333 0.000 2.371 120 F HA 0.218 4.745 4.527 0.000 0.000 0.363 120 F C 0.406 175.754 175.800 -0.753 0.000 1.122 120 F CA -0.269 57.431 58.000 -0.500 0.000 1.129 120 F CB 1.000 39.427 39.000 -0.955 0.000 1.173 120 F HN 0.814 nan 8.300 nan 0.000 0.489 121 D N 3.740 123.642 120.400 -0.830 0.000 2.149 121 D HA 0.334 4.974 4.640 0.000 0.000 0.206 121 D C -0.074 176.023 176.300 -0.339 0.000 0.967 121 D CA 1.293 54.984 54.000 -0.516 0.000 0.848 121 D CB 0.416 41.103 40.800 -0.188 0.000 0.998 121 D HN 0.595 nan 8.370 nan 0.000 0.474 122 A N -1.263 121.243 122.820 -0.522 0.000 2.515 122 A HA 0.575 4.895 4.320 0.000 0.000 0.292 122 A C -1.345 176.130 177.584 -0.182 0.000 1.065 122 A CA -0.263 51.658 52.037 -0.193 0.000 0.641 122 A CB 0.742 19.686 19.000 -0.093 0.000 1.306 122 A HN 0.191 nan 8.150 nan 0.000 0.441 123 S N -0.680 115.059 115.700 0.065 0.000 2.568 123 S HA 0.885 5.355 4.470 0.000 0.000 0.293 123 S C -0.701 173.949 174.600 0.084 0.000 1.089 123 S CA -0.243 58.020 58.200 0.105 0.000 0.945 123 S CB 1.431 64.762 63.200 0.218 0.000 1.077 123 S HN 2.259 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.981 119.914 0.111 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.368 62.300 0.114 0.000 1.235 124 V CB 0.000 31.867 31.823 0.073 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556