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 2wrk_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 R N 0.937 121.455 120.500 0.031 0.000 2.421 3 R HA 0.484 4.824 4.340 -0.000 0.000 0.305 3 R C 0.365 176.686 176.300 0.035 0.000 1.039 3 R CA 0.304 56.423 56.100 0.033 0.000 1.003 3 R CB 0.508 30.824 30.300 0.026 0.000 0.959 3 R HN 0.644 nan 8.270 nan 0.000 0.427 4 I N 1.345 121.939 120.570 0.040 0.000 6.424 4 I HA 0.129 4.299 4.170 -0.000 0.000 0.182 4 I C 1.973 178.114 176.117 0.040 0.000 0.947 4 I CA -0.126 61.200 61.300 0.043 0.000 1.981 4 I CB -0.531 37.498 38.000 0.048 0.000 1.368 4 I HN 0.623 nan 8.210 nan 0.000 0.516 5 A N 0.733 123.579 122.820 0.043 0.000 1.849 5 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 5 A C 1.460 179.062 177.584 0.031 0.000 1.225 5 A CA 2.011 54.072 52.037 0.040 0.000 0.653 5 A CB -1.626 17.399 19.000 0.043 0.000 0.844 5 A HN 0.705 nan 8.150 nan 0.000 0.453 6 G N -2.672 106.146 108.800 0.031 0.000 2.543 6 G HA2 0.386 4.346 3.960 -0.000 0.000 0.290 6 G HA3 0.386 4.346 3.960 -0.000 0.000 0.290 6 G C 0.500 175.413 174.900 0.022 0.000 1.310 6 G CA 0.196 45.308 45.100 0.019 0.000 1.025 6 G HN 0.586 nan 8.290 nan 0.000 0.502 7 V N 0.269 120.191 119.914 0.013 0.000 3.519 7 V HA -0.025 4.095 4.120 -0.000 0.000 0.272 7 V C 0.859 176.967 176.094 0.022 0.000 1.238 7 V CA 1.003 63.312 62.300 0.014 0.000 1.194 7 V CB -1.960 29.867 31.823 0.005 0.000 0.923 7 V HN 0.473 nan 8.190 nan 0.000 0.517 8 E N 0.543 120.763 120.200 0.033 0.000 2.266 8 E HA 0.612 4.962 4.350 -0.000 0.000 0.277 8 E C -0.977 175.658 176.600 0.059 0.000 1.018 8 E CA -0.598 55.831 56.400 0.049 0.000 0.840 8 E CB 1.824 31.563 29.700 0.065 0.000 1.082 8 E HN 0.246 nan 8.360 nan 0.000 0.395 9 I N 3.672 124.284 120.570 0.069 0.000 2.534 9 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 9 I C -1.527 174.651 176.117 0.102 0.000 1.094 9 I CA -1.470 59.872 61.300 0.069 0.000 1.055 9 I CB 1.494 39.523 38.000 0.049 0.000 1.225 9 I HN 0.434 nan 8.210 nan 0.000 0.435 10 P HA -0.036 nan 4.420 nan 0.000 0.210 10 P C 0.338 177.699 177.300 0.102 0.000 1.191 10 P CA 0.658 63.839 63.100 0.134 0.000 0.917 10 P CB 0.488 32.191 31.700 0.005 0.000 0.778 11 R N -2.445 118.085 120.500 0.049 0.000 4.220 11 R HA -0.151 4.189 4.340 -0.000 0.000 0.314 11 R C 0.005 176.320 176.300 0.025 0.000 0.248 11 R CA 0.444 56.567 56.100 0.039 0.000 1.043 11 R CB -1.942 28.389 30.300 0.051 0.000 1.220 11 R HN 0.127 nan 8.270 nan 0.000 0.440 12 N N 1.009 119.722 118.700 0.022 0.000 2.830 12 N HA -0.207 4.533 4.740 -0.000 0.000 0.275 12 N C -1.046 174.469 175.510 0.009 0.000 1.028 12 N CA 2.030 55.089 53.050 0.015 0.000 0.886 12 N CB -0.064 38.434 38.487 0.018 0.000 0.937 12 N HN 0.289 nan 8.380 nan 0.000 0.604 13 K N -0.296 120.101 120.400 -0.005 0.000 2.499 13 K HA 0.361 4.681 4.320 -0.000 0.000 0.277 13 K C -0.426 176.153 176.600 -0.034 0.000 1.025 13 K CA -0.958 55.317 56.287 -0.020 0.000 0.900 13 K CB 1.496 33.974 32.500 -0.036 0.000 1.494 13 K HN 0.035 nan 8.250 nan 0.000 0.442 14 R N 0.709 121.185 120.500 -0.040 0.000 2.698 14 R HA -0.020 4.320 4.340 -0.000 0.000 0.266 14 R C 1.264 177.529 176.300 -0.059 0.000 1.026 14 R CA 0.078 56.155 56.100 -0.040 0.000 1.102 14 R CB 0.218 30.496 30.300 -0.037 0.000 0.978 14 R HN 0.457 nan 8.270 nan 0.000 0.436 15 V N -1.095 118.794 119.914 -0.042 0.000 3.235 15 V HA -0.089 4.031 4.120 -0.000 0.000 0.259 15 V C 1.184 177.250 176.094 -0.047 0.000 1.133 15 V CA 1.280 63.554 62.300 -0.043 0.000 1.128 15 V CB -0.374 31.441 31.823 -0.014 0.000 0.757 15 V HN 0.754 nan 8.190 nan 0.000 0.469 16 D N 0.964 121.341 120.400 -0.039 0.000 2.348 16 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 16 D C 1.696 177.958 176.300 -0.063 0.000 0.970 16 D CA 1.199 55.181 54.000 -0.031 0.000 0.889 16 D CB -0.122 40.667 40.800 -0.018 0.000 0.912 16 D HN 0.456 nan 8.370 nan 0.000 0.524 17 V N 0.461 120.311 119.914 -0.107 0.000 2.806 17 V HA 0.160 4.280 4.120 -0.000 0.000 0.239 17 V C 2.602 178.507 176.094 -0.314 0.000 1.113 17 V CA 0.715 62.908 62.300 -0.179 0.000 1.137 17 V CB -0.511 31.207 31.823 -0.174 0.000 0.865 17 V HN 0.271 nan 8.190 nan 0.000 0.482 18 A N 1.040 123.687 122.820 -0.289 0.000 1.894 18 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 18 A C 2.115 179.541 177.584 -0.263 0.000 1.237 18 A CA 2.336 54.178 52.037 -0.325 0.000 0.660 18 A CB -0.914 18.001 19.000 -0.142 0.000 0.835 18 A HN 0.384 nan 8.150 nan 0.000 0.461 19 L N -0.327 120.820 121.223 -0.127 0.000 2.129 19 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 19 L C 2.647 179.489 176.870 -0.047 0.000 1.087 19 L CA 2.460 57.267 54.840 -0.054 0.000 0.757 19 L CB -2.277 39.769 42.059 -0.021 0.000 0.896 19 L HN 0.459 nan 8.230 nan 0.000 0.434 20 T N -0.991 113.504 114.554 -0.098 0.000 2.721 20 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 20 T C 1.606 176.395 174.700 0.149 0.000 1.038 20 T CA 1.184 63.271 62.100 -0.022 0.000 1.145 20 T CB -0.416 68.428 68.868 -0.040 0.000 0.858 20 T HN 0.396 nan 8.240 nan 0.000 0.459 21 Y N 0.135 120.422 120.300 -0.022 0.000 2.749 21 Y HA 0.082 4.632 4.550 -0.000 0.000 0.321 21 Y C 0.038 175.941 175.900 0.006 0.000 1.195 21 Y CA -0.755 57.341 58.100 -0.007 0.000 1.338 21 Y CB -0.281 38.180 38.460 0.001 0.000 1.017 21 Y HN 0.165 nan 8.280 nan 0.000 0.517 22 I N -0.405 120.252 120.570 0.146 0.000 2.355 22 I HA 0.032 4.202 4.170 -0.000 0.000 0.288 22 I C -0.258 175.910 176.117 0.085 0.000 0.999 22 I CA -1.357 60.002 61.300 0.098 0.000 1.163 22 I CB 0.117 38.147 38.000 0.050 0.000 1.316 22 I HN -0.041 nan 8.210 nan 0.000 0.454 23 Y N 6.707 126.996 120.300 -0.017 0.000 2.815 23 Y HA 0.336 4.886 4.550 -0.000 0.000 0.346 23 Y C 1.279 177.134 175.900 -0.075 0.000 1.267 23 Y CA 1.298 59.374 58.100 -0.040 0.000 1.604 23 Y CB -0.109 38.331 38.460 -0.033 0.000 1.218 23 Y HN 0.833 nan 8.280 nan 0.000 0.527 24 G N 4.821 113.540 108.800 -0.136 0.000 2.380 24 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.197 24 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.197 24 G C -0.203 174.509 174.900 -0.314 0.000 1.001 24 G CA -0.112 44.887 45.100 -0.169 0.000 0.668 24 G HN 0.587 nan 8.290 nan 0.000 0.483 25 I N 2.077 122.506 120.570 -0.236 0.000 2.362 25 I HA 0.614 4.784 4.170 -0.000 0.000 0.289 25 I C 0.910 176.919 176.117 -0.180 0.000 0.994 25 I CA -0.338 60.807 61.300 -0.258 0.000 1.158 25 I CB 1.652 39.559 38.000 -0.156 0.000 1.315 25 I HN 0.196 nan 8.210 nan 0.000 0.451 26 G N 3.569 112.251 108.800 -0.196 0.000 2.820 26 G HA2 0.265 4.225 3.960 -0.000 0.000 0.291 26 G HA3 0.265 4.225 3.960 -0.000 0.000 0.291 26 G C 0.400 175.248 174.900 -0.085 0.000 1.323 26 G CA -0.395 44.628 45.100 -0.128 0.000 1.055 26 G HN 0.500 nan 8.290 nan 0.000 0.520 27 K N -0.605 119.759 120.400 -0.059 0.000 2.442 27 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 27 K C 2.030 178.616 176.600 -0.023 0.000 1.044 27 K CA 1.733 57.997 56.287 -0.039 0.000 0.948 27 K CB -0.409 32.074 32.500 -0.029 0.000 0.762 27 K HN 0.405 nan 8.250 nan 0.000 0.472 28 A N 0.546 123.347 122.820 -0.031 0.000 1.864 28 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 28 A C 1.960 179.564 177.584 0.034 0.000 1.266 28 A CA 0.788 52.825 52.037 -0.001 0.000 0.612 28 A CB -0.410 18.583 19.000 -0.012 0.000 0.940 28 A HN 0.279 nan 8.150 nan 0.000 0.463 29 R N 0.087 120.578 120.500 -0.016 0.000 2.139 29 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 29 R C 2.312 178.696 176.300 0.140 0.000 1.145 29 R CA 1.135 57.277 56.100 0.070 0.000 0.976 29 R CB -0.594 29.483 30.300 -0.371 0.000 0.866 29 R HN 0.533 nan 8.270 nan 0.000 0.449 30 A N 1.952 124.797 122.820 0.041 0.000 1.841 30 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 30 A C 1.962 179.595 177.584 0.081 0.000 1.199 30 A CA 1.616 53.682 52.037 0.048 0.000 0.621 30 A CB -0.367 18.629 19.000 -0.007 0.000 0.835 30 A HN 0.232 nan 8.150 nan 0.000 0.445 31 K N -0.636 119.801 120.400 0.063 0.000 2.211 31 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 31 K C 2.075 178.732 176.600 0.096 0.000 1.050 31 K CA 1.239 57.563 56.287 0.063 0.000 0.945 31 K CB -0.053 32.472 32.500 0.041 0.000 0.732 31 K HN 0.732 nan 8.250 nan 0.000 0.451 32 E N 0.923 121.208 120.200 0.142 0.000 2.112 32 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 32 E C 1.800 178.543 176.600 0.238 0.000 0.979 32 E CA 0.707 57.214 56.400 0.179 0.000 0.814 32 E CB 0.036 29.880 29.700 0.240 0.000 0.762 32 E HN 0.270 nan 8.360 nan 0.000 0.460 33 A N 0.937 123.951 122.820 0.323 0.000 2.121 33 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 33 A C 2.070 179.814 177.584 0.267 0.000 1.154 33 A CA 0.567 52.885 52.037 0.468 0.000 0.679 33 A CB -0.316 18.932 19.000 0.413 0.000 0.795 33 A HN 0.280 nan 8.150 nan 0.000 0.458 34 L N -0.503 120.813 121.223 0.155 0.000 2.068 34 L HA -0.147 4.193 4.340 -0.000 0.000 0.204 34 L C 2.755 179.648 176.870 0.038 0.000 1.076 34 L CA 1.520 56.410 54.840 0.084 0.000 0.753 34 L CB -0.574 41.522 42.059 0.060 0.000 0.910 34 L HN 0.707 nan 8.230 nan 0.000 0.439 35 E N 0.174 120.395 120.200 0.035 0.000 2.077 35 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 35 E C 1.890 178.462 176.600 -0.046 0.000 0.989 35 E CA 0.823 57.223 56.400 0.000 0.000 0.800 35 E CB -0.083 29.622 29.700 0.008 0.000 0.746 35 E HN 0.240 nan 8.360 nan 0.000 0.452 36 K N 0.801 121.158 120.400 -0.072 0.000 1.969 36 K HA -0.145 4.175 4.320 -0.000 0.000 0.223 36 K C 2.598 179.050 176.600 -0.246 0.000 1.048 36 K CA 2.282 58.421 56.287 -0.247 0.000 0.983 36 K CB -1.324 30.869 32.500 -0.511 0.000 0.738 36 K HN 0.481 nan 8.250 nan 0.000 0.446 37 T N -1.090 113.344 114.554 -0.201 0.000 3.052 37 T HA -0.008 4.342 4.350 -0.000 0.000 0.270 37 T C 1.089 175.755 174.700 -0.057 0.000 1.147 37 T CA 0.855 62.892 62.100 -0.107 0.000 1.089 37 T CB -0.793 68.084 68.868 0.015 0.000 0.875 37 T HN 0.488 nan 8.240 nan 0.000 0.541 38 G N 1.303 110.072 108.800 -0.051 0.000 2.370 38 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.293 38 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.293 38 G C -0.240 174.653 174.900 -0.012 0.000 0.992 38 G CA 0.151 45.233 45.100 -0.031 0.000 1.247 38 G HN 0.722 nan 8.290 nan 0.000 0.505 39 I N 0.088 120.660 120.570 0.002 0.000 2.499 39 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 39 I C 0.233 176.356 176.117 0.010 0.000 1.048 39 I CA -1.216 60.090 61.300 0.009 0.000 1.062 39 I CB 1.824 39.836 38.000 0.020 0.000 1.238 39 I HN 0.229 nan 8.210 nan 0.000 0.426 40 N N 8.083 126.786 118.700 0.006 0.000 2.411 40 N HA 0.045 4.785 4.740 -0.000 0.000 0.265 40 N C -1.884 173.630 175.510 0.006 0.000 1.266 40 N CA -0.766 52.287 53.050 0.005 0.000 0.889 40 N CB 0.953 39.441 38.487 0.003 0.000 1.069 40 N HN 0.263 nan 8.380 nan 0.000 0.476 41 P HA -0.143 nan 4.420 nan 0.000 0.214 41 P C 0.892 178.190 177.300 -0.003 0.000 1.163 41 P CA 1.759 64.861 63.100 0.003 0.000 0.883 41 P CB -0.034 31.668 31.700 0.004 0.000 0.788 42 A N -0.368 122.451 122.820 -0.002 0.000 1.909 42 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 42 A C 1.178 178.759 177.584 -0.005 0.000 1.223 42 A CA 2.378 54.413 52.037 -0.004 0.000 0.658 42 A CB -2.395 16.604 19.000 -0.002 0.000 0.831 42 A HN 0.394 nan 8.150 nan 0.000 0.462 43 T N 0.504 115.057 114.554 -0.002 0.000 2.866 43 T HA 0.293 4.643 4.350 -0.000 0.000 0.293 43 T C 0.231 174.929 174.700 -0.003 0.000 1.005 43 T CA -0.550 61.550 62.100 -0.001 0.000 1.162 43 T CB 0.166 69.035 68.868 0.002 0.000 0.968 43 T HN 0.365 nan 8.240 nan 0.000 0.530 44 R N 2.846 123.344 120.500 -0.003 0.000 2.641 44 R HA 0.163 4.503 4.340 -0.000 0.000 0.269 44 R C 1.562 177.861 176.300 -0.001 0.000 1.074 44 R CA -0.548 55.549 56.100 -0.005 0.000 1.133 44 R CB 0.190 30.488 30.300 -0.003 0.000 1.029 44 R HN 0.561 nan 8.270 nan 0.000 0.488 45 V N 2.167 122.080 119.914 -0.003 0.000 2.469 45 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 45 V C 2.386 178.485 176.094 0.008 0.000 1.064 45 V CA 1.593 63.895 62.300 0.004 0.000 1.066 45 V CB -0.555 31.271 31.823 0.004 0.000 0.667 45 V HN 0.679 nan 8.190 nan 0.000 0.461 46 K N 0.667 121.072 120.400 0.008 0.000 2.442 46 K HA -0.138 4.182 4.320 -0.000 0.000 0.198 46 K C -0.504 176.101 176.600 0.008 0.000 1.044 46 K CA 1.146 57.438 56.287 0.009 0.000 0.948 46 K CB -0.225 32.280 32.500 0.009 0.000 0.762 46 K HN 0.571 nan 8.250 nan 0.000 0.472 47 D N 0.284 120.688 120.400 0.007 0.000 2.363 47 D HA 0.326 4.966 4.640 -0.000 0.000 0.258 47 D C -1.204 175.100 176.300 0.008 0.000 1.259 47 D CA -0.165 53.839 54.000 0.007 0.000 0.921 47 D CB 0.847 41.650 40.800 0.005 0.000 1.201 47 D HN -0.050 nan 8.370 nan 0.000 0.524 48 L N 1.064 122.293 121.223 0.010 0.000 2.505 48 L HA 0.414 4.754 4.340 -0.000 0.000 0.266 48 L C -0.009 176.868 176.870 0.012 0.000 0.954 48 L CA -0.877 53.970 54.840 0.011 0.000 0.852 48 L CB 2.322 44.390 42.059 0.014 0.000 1.282 48 L HN 0.113 nan 8.230 nan 0.000 0.403 49 T N 1.616 116.177 114.554 0.011 0.000 2.933 49 T HA -0.033 4.317 4.350 -0.000 0.000 0.306 49 T C 1.185 175.893 174.700 0.013 0.000 1.045 49 T CA -0.175 61.931 62.100 0.010 0.000 1.143 49 T CB 0.557 69.430 68.868 0.009 0.000 1.003 49 T HN 0.531 nan 8.240 nan 0.000 0.540 50 E N 1.630 121.837 120.200 0.012 0.000 2.396 50 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 50 E C 2.016 178.624 176.600 0.015 0.000 1.023 50 E CA 0.898 57.306 56.400 0.013 0.000 0.857 50 E CB -0.348 29.359 29.700 0.011 0.000 0.775 50 E HN 0.743 nan 8.360 nan 0.000 0.525 51 A N 1.695 124.523 122.820 0.013 0.000 1.859 51 A HA -0.097 4.223 4.320 -0.000 0.000 0.212 51 A C 2.078 179.673 177.584 0.018 0.000 1.238 51 A CA 0.737 52.782 52.037 0.013 0.000 0.613 51 A CB -0.336 18.670 19.000 0.009 0.000 0.904 51 A HN 0.131 nan 8.150 nan 0.000 0.457 52 E N 0.087 120.297 120.200 0.017 0.000 2.086 52 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 52 E C 1.979 178.598 176.600 0.031 0.000 1.012 52 E CA 1.612 58.025 56.400 0.021 0.000 0.812 52 E CB -0.543 29.168 29.700 0.018 0.000 0.743 52 E HN 0.340 nan 8.360 nan 0.000 0.453 53 V N 1.148 121.079 119.914 0.028 0.000 2.220 53 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 53 V C 2.383 178.501 176.094 0.040 0.000 1.056 53 V CA 2.064 64.383 62.300 0.033 0.000 1.016 53 V CB -0.770 31.069 31.823 0.026 0.000 0.639 53 V HN 0.137 nan 8.190 nan 0.000 0.446 54 V N 0.371 120.305 119.914 0.035 0.000 2.223 54 V HA -0.313 3.807 4.120 -0.000 0.000 0.244 54 V C 2.558 178.681 176.094 0.049 0.000 1.045 54 V CA 2.508 64.831 62.300 0.038 0.000 1.000 54 V CB -0.999 30.841 31.823 0.029 0.000 0.635 54 V HN 0.590 nan 8.190 nan 0.000 0.445 55 R N -0.148 120.376 120.500 0.040 0.000 2.257 55 R HA -0.246 4.094 4.340 -0.000 0.000 0.265 55 R C 2.191 178.534 176.300 0.071 0.000 1.191 55 R CA 2.053 58.178 56.100 0.042 0.000 1.010 55 R CB -0.315 29.999 30.300 0.024 0.000 0.883 55 R HN 0.503 nan 8.270 nan 0.000 0.473 56 L N 1.464 122.736 121.223 0.081 0.000 2.062 56 L HA -0.120 4.220 4.340 -0.000 0.000 0.202 56 L C 2.641 179.600 176.870 0.148 0.000 1.079 56 L CA 2.198 57.112 54.840 0.123 0.000 0.755 56 L CB -1.080 41.036 42.059 0.095 0.000 0.913 56 L HN 0.341 nan 8.230 nan 0.000 0.445 57 R N -0.075 120.484 120.500 0.099 0.000 2.117 57 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 57 R C 1.567 177.922 176.300 0.091 0.000 1.143 57 R CA 1.582 57.732 56.100 0.084 0.000 0.968 57 R CB -0.636 29.700 30.300 0.060 0.000 0.863 57 R HN 0.387 nan 8.270 nan 0.000 0.444 58 E N 0.042 120.299 120.200 0.096 0.000 2.219 58 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 58 E C 1.443 178.130 176.600 0.145 0.000 0.998 58 E CA 1.228 57.684 56.400 0.093 0.000 0.818 58 E CB -0.265 29.480 29.700 0.075 0.000 0.741 58 E HN 0.525 nan 8.360 nan 0.000 0.477 59 Y N 0.810 121.119 120.300 0.015 0.000 2.239 59 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 59 Y C 2.227 178.143 175.900 0.027 0.000 1.126 59 Y CA 0.493 58.591 58.100 -0.004 0.000 1.128 59 Y CB -0.605 37.851 38.460 -0.006 0.000 1.066 59 Y HN -0.232 nan 8.280 nan 0.000 0.516 60 V N 1.541 121.401 119.914 -0.089 0.000 2.215 60 V HA -0.398 3.722 4.120 -0.000 0.000 0.249 60 V C 2.278 178.378 176.094 0.010 0.000 1.054 60 V CA 2.635 64.891 62.300 -0.073 0.000 1.012 60 V CB -0.945 30.912 31.823 0.057 0.000 0.639 60 V HN 0.446 nan 8.190 nan 0.000 0.448 61 E N 0.492 120.716 120.200 0.040 0.000 2.038 61 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 61 E C 1.867 178.489 176.600 0.037 0.000 1.000 61 E CA 1.694 58.126 56.400 0.053 0.000 0.803 61 E CB -0.405 29.323 29.700 0.046 0.000 0.750 61 E HN 0.651 nan 8.360 nan 0.000 0.448 62 N N 0.093 118.805 118.700 0.020 0.000 2.635 62 N HA -0.059 4.681 4.740 -0.000 0.000 0.191 62 N C 0.612 176.107 175.510 -0.025 0.000 1.155 62 N CA 0.912 53.970 53.050 0.014 0.000 0.927 62 N CB 0.111 38.619 38.487 0.035 0.000 0.976 62 N HN 0.081 nan 8.380 nan 0.000 0.448 63 T N -0.749 113.745 114.554 -0.100 0.000 2.636 63 T HA 0.176 4.526 4.350 -0.000 0.000 0.199 63 T C -0.169 174.499 174.700 -0.053 0.000 0.770 63 T CA -0.622 61.337 62.100 -0.235 0.000 1.712 63 T CB -0.341 68.066 68.868 -0.768 0.000 3.035 63 T HN 0.214 nan 8.240 nan 0.000 0.396 64 W N 3.989 125.233 121.300 -0.093 0.000 2.170 64 W HA 0.414 5.074 4.660 -0.000 0.000 0.342 64 W C 0.191 176.685 176.519 -0.041 0.000 1.294 64 W CA -1.827 55.485 57.345 -0.055 0.000 1.246 64 W CB -0.458 28.968 29.460 -0.056 0.000 1.156 64 W HN 0.443 nan 8.180 nan 0.000 0.572 65 K N 1.321 121.855 120.400 0.223 0.000 2.154 65 K HA 0.667 4.987 4.320 -0.000 0.000 0.264 65 K C -0.775 175.873 176.600 0.081 0.000 1.008 65 K CA -0.616 55.745 56.287 0.123 0.000 0.937 65 K CB 0.765 33.315 32.500 0.082 0.000 1.002 65 K HN 0.462 nan 8.250 nan 0.000 0.469 66 L N 0.035 121.293 121.223 0.059 0.000 2.348 66 L HA 0.275 4.615 4.340 -0.000 0.000 0.258 66 L C -0.407 176.497 176.870 0.057 0.000 1.208 66 L CA -0.944 53.932 54.840 0.060 0.000 1.241 66 L CB -0.159 41.926 42.059 0.045 0.000 1.742 66 L HN 0.895 nan 8.230 nan 0.000 0.544 67 E N 0.308 120.552 120.200 0.073 0.000 2.785 67 E HA 0.099 4.449 4.350 -0.000 0.000 0.285 67 E C 0.878 177.393 176.600 -0.142 0.000 1.006 67 E CA 0.557 56.867 56.400 -0.151 0.000 0.996 67 E CB -0.412 29.197 29.700 -0.153 0.000 1.025 67 E HN 0.836 nan 8.360 nan 0.000 0.467 68 G N 2.765 111.432 108.800 -0.222 0.000 4.430 68 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.332 68 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.332 68 G C 0.462 175.314 174.900 -0.079 0.000 1.338 68 G CA 0.680 45.701 45.100 -0.132 0.000 1.024 68 G HN 0.755 nan 8.290 nan 0.000 0.750 69 E N 1.742 121.916 120.200 -0.043 0.000 2.323 69 E HA 0.558 4.908 4.350 -0.000 0.000 0.313 69 E C 0.918 177.519 176.600 0.000 0.000 1.236 69 E CA 1.042 57.434 56.400 -0.015 0.000 1.333 69 E CB -0.450 29.250 29.700 0.001 0.000 1.138 69 E HN 0.886 nan 8.360 nan 0.000 0.492 70 L N 0.902 122.120 121.223 -0.009 0.000 1.261 70 L HA -0.026 4.314 4.340 -0.000 0.000 0.045 70 L C 1.587 178.463 176.870 0.009 0.000 1.565 70 L CA 0.440 55.296 54.840 0.026 0.000 1.094 70 L CB -0.541 41.560 42.059 0.069 0.000 2.175 70 L HN 0.281 nan 8.230 nan 0.000 0.429 71 R N 1.901 122.359 120.500 -0.070 0.000 2.159 71 R HA -0.204 4.136 4.340 -0.000 0.000 0.249 71 R C 1.836 178.085 176.300 -0.084 0.000 1.136 71 R CA 3.205 59.195 56.100 -0.184 0.000 0.951 71 R CB -1.008 29.026 30.300 -0.444 0.000 0.876 71 R HN 0.618 nan 8.270 nan 0.000 0.440 72 A N 0.260 123.033 122.820 -0.078 0.000 1.855 72 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 72 A C 2.203 179.773 177.584 -0.023 0.000 1.191 72 A CA 1.584 53.592 52.037 -0.048 0.000 0.613 72 A CB -0.903 18.070 19.000 -0.045 0.000 0.829 72 A HN 0.678 nan 8.150 nan 0.000 0.442 73 E N -0.115 120.077 120.200 -0.013 0.000 2.113 73 E HA -0.244 4.106 4.350 -0.000 0.000 0.210 73 E C 1.922 178.523 176.600 0.003 0.000 1.040 73 E CA 2.168 58.567 56.400 -0.000 0.000 0.847 73 E CB -0.330 29.378 29.700 0.012 0.000 0.755 73 E HN 0.309 nan 8.360 nan 0.000 0.459 74 V N 1.243 121.167 119.914 0.017 0.000 2.233 74 V HA -0.390 3.730 4.120 -0.000 0.000 0.252 74 V C 2.508 178.603 176.094 0.001 0.000 1.063 74 V CA 2.346 64.660 62.300 0.024 0.000 1.032 74 V CB -1.144 30.712 31.823 0.056 0.000 0.645 74 V HN 0.543 nan 8.190 nan 0.000 0.446 75 A N -0.138 122.679 122.820 -0.005 0.000 1.873 75 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 75 A C 2.471 180.037 177.584 -0.031 0.000 1.193 75 A CA 2.750 54.776 52.037 -0.019 0.000 0.629 75 A CB -1.118 17.870 19.000 -0.019 0.000 0.826 75 A HN 0.720 nan 8.150 nan 0.000 0.447 76 A N 0.230 123.036 122.820 -0.024 0.000 1.927 76 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 76 A C 1.995 179.560 177.584 -0.032 0.000 1.185 76 A CA 2.015 54.037 52.037 -0.025 0.000 0.639 76 A CB -0.846 18.144 19.000 -0.016 0.000 0.820 76 A HN 0.672 nan 8.150 nan 0.000 0.451 77 N N 0.105 118.787 118.700 -0.031 0.000 2.006 77 N HA -0.158 4.582 4.740 -0.000 0.000 0.196 77 N C 1.803 177.268 175.510 -0.076 0.000 1.057 77 N CA 1.905 54.931 53.050 -0.039 0.000 0.853 77 N CB -0.549 37.922 38.487 -0.027 0.000 1.051 77 N HN 0.570 nan 8.380 nan 0.000 0.423 78 I N 1.687 122.194 120.570 -0.106 0.000 2.229 78 I HA -0.318 3.852 4.170 -0.000 0.000 0.250 78 I C 2.205 178.224 176.117 -0.164 0.000 1.096 78 I CA 1.386 62.563 61.300 -0.206 0.000 1.358 78 I CB -0.330 37.554 38.000 -0.193 0.000 1.047 78 I HN 0.159 nan 8.210 nan 0.000 0.422 79 K N 0.307 120.651 120.400 -0.094 0.000 2.211 79 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 79 K C 2.248 178.812 176.600 -0.059 0.000 1.050 79 K CA 0.843 57.089 56.287 -0.067 0.000 0.945 79 K CB -0.185 32.289 32.500 -0.043 0.000 0.732 79 K HN 0.295 nan 8.250 nan 0.000 0.451 80 R N 0.744 121.210 120.500 -0.057 0.000 2.148 80 R HA -0.058 4.282 4.340 -0.000 0.000 0.227 80 R C 1.603 177.873 176.300 -0.049 0.000 1.103 80 R CA 0.718 56.793 56.100 -0.042 0.000 0.983 80 R CB 0.120 30.401 30.300 -0.032 0.000 0.874 80 R HN 0.056 nan 8.270 nan 0.000 0.451 81 L N 0.392 121.565 121.223 -0.083 0.000 2.552 81 L HA 0.018 4.358 4.340 -0.000 0.000 0.227 81 L C 1.246 178.072 176.870 -0.073 0.000 1.146 81 L CA 0.919 55.704 54.840 -0.091 0.000 0.858 81 L CB -0.353 41.597 42.059 -0.182 0.000 0.969 81 L HN 0.268 nan 8.230 nan 0.000 0.451 82 M N -0.200 119.360 119.600 -0.067 0.000 2.549 82 M HA 0.087 4.567 4.480 -0.000 0.000 0.273 82 M C 0.888 177.173 176.300 -0.025 0.000 1.213 82 M CA -0.158 55.117 55.300 -0.043 0.000 0.976 82 M CB -0.392 32.181 32.600 -0.046 0.000 1.457 82 M HN 0.170 nan 8.290 nan 0.000 0.485 83 D N 1.547 121.933 120.400 -0.022 0.000 1.695 83 D HA -0.089 4.551 4.640 -0.000 0.000 0.313 83 D C 1.559 177.856 176.300 -0.005 0.000 1.070 83 D CA 0.415 54.407 54.000 -0.012 0.000 0.883 83 D CB 0.120 40.914 40.800 -0.009 0.000 1.314 83 D HN 0.065 nan 8.370 nan 0.000 0.442 84 I N -0.317 120.254 120.570 0.001 0.000 2.394 84 I HA 0.096 4.266 4.170 -0.000 0.000 0.251 84 I C 1.214 177.337 176.117 0.010 0.000 1.136 84 I CA 1.578 62.881 61.300 0.006 0.000 1.425 84 I CB -1.358 36.648 38.000 0.009 0.000 1.079 84 I HN 0.719 nan 8.210 nan 0.000 0.425 85 G N 1.480 110.287 108.800 0.011 0.000 3.071 85 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.620 85 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.620 85 G C -0.243 174.679 174.900 0.037 0.000 1.204 85 G CA -0.494 44.617 45.100 0.018 0.000 1.200 85 G HN 0.400 nan 8.290 nan 0.000 0.530 86 C N 2.086 121.410 119.300 0.039 0.000 2.345 86 C HA 0.774 5.234 4.460 -0.000 0.000 0.369 86 C C 1.781 176.841 174.990 0.117 0.000 1.273 86 C CA -0.607 58.456 59.018 0.076 0.000 2.310 86 C CB 0.656 28.434 27.740 0.063 0.000 2.219 86 C HN 0.899 nan 8.230 nan 0.000 0.587 87 Y N 1.621 121.939 120.300 0.029 0.000 2.097 87 Y HA -0.111 4.439 4.550 -0.000 0.000 0.282 87 Y C 2.770 178.708 175.900 0.063 0.000 1.152 87 Y CA 2.251 60.373 58.100 0.036 0.000 1.136 87 Y CB -0.505 37.972 38.460 0.028 0.000 0.975 87 Y HN 0.698 nan 8.280 nan 0.000 0.498 88 R N -0.217 120.325 120.500 0.070 0.000 2.119 88 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 88 R C 2.576 178.926 176.300 0.084 0.000 1.146 88 R CA 1.307 57.437 56.100 0.050 0.000 0.962 88 R CB -1.188 29.177 30.300 0.109 0.000 0.863 88 R HN 0.556 nan 8.270 nan 0.000 0.442 89 G N 1.671 110.486 108.800 0.025 0.000 2.628 89 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 89 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 89 G C 1.333 176.251 174.900 0.031 0.000 1.240 89 G CA 1.046 46.142 45.100 -0.005 0.000 0.792 89 G HN 0.102 nan 8.290 nan 0.000 0.593 90 L N -0.715 120.502 121.223 -0.010 0.000 1.925 90 L HA -0.219 4.121 4.340 -0.000 0.000 0.232 90 L C 2.946 179.795 176.870 -0.035 0.000 1.089 90 L CA 1.852 56.674 54.840 -0.030 0.000 0.806 90 L CB -0.798 41.224 42.059 -0.062 0.000 0.899 90 L HN 0.176 nan 8.230 nan 0.000 0.435 91 R N -0.280 120.116 120.500 -0.173 0.000 2.362 91 R HA -0.347 3.993 4.340 -0.000 0.000 0.211 91 R C 1.979 178.202 176.300 -0.130 0.000 1.022 91 R CA 2.744 58.715 56.100 -0.215 0.000 0.630 91 R CB -1.963 28.134 30.300 -0.337 0.000 0.874 91 R HN 0.584 nan 8.270 nan 0.000 0.324 92 H N -0.438 118.570 119.070 -0.105 0.000 2.290 92 H HA 0.013 4.569 4.556 -0.000 0.000 0.298 92 H C 2.299 177.596 175.328 -0.052 0.000 1.087 92 H CA 1.756 57.765 56.048 -0.065 0.000 1.291 92 H CB -0.284 29.448 29.762 -0.050 0.000 1.369 92 H HN 0.271 nan 8.280 nan 0.000 0.492 93 R N 0.315 120.872 120.500 0.095 0.000 2.170 93 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 93 R C 1.814 178.119 176.300 0.009 0.000 1.145 93 R CA 1.053 57.174 56.100 0.035 0.000 0.984 93 R CB 0.037 30.348 30.300 0.018 0.000 0.869 93 R HN 0.257 nan 8.270 nan 0.000 0.455 94 R N -1.140 119.354 120.500 -0.011 0.000 2.223 94 R HA 0.069 4.409 4.340 -0.000 0.000 0.198 94 R C 1.337 177.617 176.300 -0.033 0.000 0.984 94 R CA 0.911 56.996 56.100 -0.025 0.000 1.018 94 R CB 0.521 30.797 30.300 -0.041 0.000 0.945 94 R HN 0.481 nan 8.270 nan 0.000 0.479 95 G N 0.832 109.605 108.800 -0.045 0.000 2.175 95 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 95 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 95 G C 0.216 175.062 174.900 -0.089 0.000 0.982 95 G CA 0.065 45.132 45.100 -0.055 0.000 0.641 95 G HN 0.157 nan 8.290 nan 0.000 0.527 96 L N 1.521 122.676 121.223 -0.113 0.000 2.469 96 L HA 0.492 4.832 4.340 -0.000 0.000 0.253 96 L C -1.446 175.315 176.870 -0.181 0.000 1.143 96 L CA -2.326 52.442 54.840 -0.120 0.000 0.804 96 L CB 0.483 42.484 42.059 -0.097 0.000 1.214 96 L HN -0.074 nan 8.230 nan 0.000 0.476 97 P HA 0.009 nan 4.420 nan 0.000 0.271 97 P C 0.429 177.626 177.300 -0.172 0.000 1.216 97 P CA -0.077 62.939 63.100 -0.141 0.000 0.771 97 P CB 1.172 32.829 31.700 -0.072 0.000 0.864 98 V N 4.148 123.945 119.914 -0.196 0.000 2.446 98 V HA -0.040 4.080 4.120 -0.000 0.000 0.244 98 V C 1.472 177.554 176.094 -0.021 0.000 1.039 98 V CA 1.249 63.459 62.300 -0.151 0.000 1.045 98 V CB -1.022 30.735 31.823 -0.110 0.000 0.681 98 V HN 0.485 nan 8.190 nan 0.000 0.459 99 R N 1.990 122.485 120.500 -0.008 0.000 3.247 99 R HA 0.352 4.692 4.340 -0.000 0.000 0.212 99 R C 0.900 177.226 176.300 0.044 0.000 1.604 99 R CA 0.340 56.457 56.100 0.029 0.000 1.279 99 R CB -0.485 29.824 30.300 0.015 0.000 1.277 99 R HN 0.481 nan 8.270 nan 0.000 0.669 100 G N 2.490 111.345 108.800 0.090 0.000 2.637 100 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.331 100 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.331 100 G C -0.274 174.659 174.900 0.055 0.000 0.110 100 G CA 0.418 45.577 45.100 0.099 0.000 1.187 100 G HN 0.607 nan 8.290 nan 0.000 0.548 101 Q N 0.694 120.525 119.800 0.051 0.000 3.078 101 Q HA 0.525 4.865 4.340 -0.000 0.000 0.348 101 Q C 0.108 176.124 176.000 0.026 0.000 0.861 101 Q CA -1.146 54.673 55.803 0.027 0.000 0.822 101 Q CB 1.567 30.311 28.738 0.010 0.000 1.395 101 Q HN 0.485 nan 8.270 nan 0.000 0.497 102 R N 1.524 122.033 120.500 0.014 0.000 2.278 102 R HA 0.238 4.578 4.340 -0.000 0.000 0.322 102 R C -0.376 175.928 176.300 0.007 0.000 1.058 102 R CA 0.124 56.230 56.100 0.011 0.000 0.991 102 R CB 0.346 30.650 30.300 0.007 0.000 1.140 102 R HN 0.678 nan 8.270 nan 0.000 0.518 103 T N 0.498 115.058 114.554 0.010 0.000 3.284 103 T HA 0.146 4.496 4.350 -0.000 0.000 0.249 103 T C 0.985 175.688 174.700 0.004 0.000 0.944 103 T CA -0.363 61.739 62.100 0.004 0.000 0.919 103 T CB -0.017 68.854 68.868 0.005 0.000 1.089 103 T HN 0.550 nan 8.240 nan 0.000 0.576 104 R N 0.539 121.042 120.500 0.004 0.000 2.435 104 R HA 0.103 4.443 4.340 -0.000 0.000 0.221 104 R C 1.249 177.549 176.300 0.001 0.000 0.885 104 R CA 0.745 56.847 56.100 0.003 0.000 1.018 104 R CB 0.603 30.906 30.300 0.005 0.000 1.259 104 R HN 0.454 nan 8.270 nan 0.000 0.597 105 T N -2.699 111.855 114.554 0.000 0.000 3.087 105 T HA 0.426 4.776 4.350 -0.000 0.000 0.283 105 T C 0.260 174.958 174.700 -0.003 0.000 0.956 105 T CA -0.592 61.507 62.100 -0.001 0.000 0.894 105 T CB 0.284 69.152 68.868 -0.000 0.000 1.160 105 T HN -0.014 nan 8.240 nan 0.000 0.532 106 N N 0.361 119.059 118.700 -0.004 0.000 3.669 106 N HA 0.545 5.285 4.740 -0.000 0.000 0.357 106 N C -0.368 175.136 175.510 -0.010 0.000 1.397 106 N CA 0.174 53.220 53.050 -0.007 0.000 0.725 106 N CB 0.557 39.040 38.487 -0.006 0.000 2.980 106 N HN 0.384 nan 8.380 nan 0.000 0.498 107 A N -0.181 122.631 122.820 -0.013 0.000 3.141 107 A HA -0.170 4.150 4.320 -0.000 0.000 0.242 107 A C 1.001 178.573 177.584 -0.020 0.000 1.313 107 A CA 1.282 53.307 52.037 -0.019 0.000 1.060 107 A CB -1.667 17.320 19.000 -0.022 0.000 1.153 107 A HN 0.459 nan 8.150 nan 0.000 0.847 108 R N 0.023 120.513 120.500 -0.016 0.000 2.316 108 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 108 R C 1.957 178.247 176.300 -0.017 0.000 1.137 108 R CA 2.023 58.114 56.100 -0.015 0.000 1.012 108 R CB -0.803 29.490 30.300 -0.011 0.000 0.859 108 R HN 0.720 nan 8.270 nan 0.000 0.474 109 T N -0.836 113.707 114.554 -0.020 0.000 2.978 109 T HA 0.073 4.423 4.350 -0.000 0.000 0.262 109 T C 1.503 176.187 174.700 -0.027 0.000 1.063 109 T CA 0.732 62.819 62.100 -0.021 0.000 1.140 109 T CB 0.106 68.961 68.868 -0.021 0.000 0.886 109 T HN 0.207 nan 8.240 nan 0.000 0.470 110 R N 0.183 120.662 120.500 -0.035 0.000 2.290 110 R HA 0.288 4.628 4.340 -0.000 0.000 0.197 110 R C 0.771 177.047 176.300 -0.040 0.000 0.913 110 R CA 0.179 56.251 56.100 -0.046 0.000 1.040 110 R CB 0.454 30.711 30.300 -0.071 0.000 0.992 110 R HN 0.182 nan 8.270 nan 0.000 0.500 111 K N -0.134 120.248 120.400 -0.031 0.000 2.211 111 K HA 0.340 4.660 4.320 -0.000 0.000 0.237 111 K C -0.394 176.195 176.600 -0.019 0.000 1.002 111 K CA -0.524 55.748 56.287 -0.025 0.000 0.885 111 K CB 1.606 34.092 32.500 -0.023 0.000 1.136 111 K HN 0.003 nan 8.250 nan 0.000 0.448 112 G N 2.594 111.384 108.800 -0.016 0.000 2.358 112 G HA2 0.214 4.174 3.960 -0.000 0.000 0.273 112 G HA3 0.214 4.174 3.960 -0.000 0.000 0.273 112 G C -2.330 172.564 174.900 -0.011 0.000 1.215 112 G CA -1.075 44.018 45.100 -0.012 0.000 0.910 112 G HN 0.410 nan 8.290 nan 0.000 0.467 113 P HA -0.123 nan 4.420 nan 0.000 0.247 113 P C 0.538 177.833 177.300 -0.007 0.000 1.115 113 P CA 0.473 63.568 63.100 -0.009 0.000 0.799 113 P CB 0.085 31.780 31.700 -0.008 0.000 0.721 114 R N 2.962 123.458 120.500 -0.007 0.000 4.211 114 R HA -0.226 4.114 4.340 -0.000 0.000 0.105 114 R C 0.205 176.501 176.300 -0.005 0.000 0.348 114 R CA 1.085 57.181 56.100 -0.006 0.000 0.774 114 R CB -0.540 29.757 30.300 -0.005 0.000 1.120 114 R HN 0.480 nan 8.270 nan 0.000 0.212 115 K N 2.082 122.479 120.400 -0.005 0.000 2.423 115 K HA 0.194 4.514 4.320 -0.000 0.000 0.234 115 K C -0.125 176.473 176.600 -0.004 0.000 1.051 115 K CA -0.663 55.621 56.287 -0.005 0.000 1.021 115 K CB 1.248 33.745 32.500 -0.005 0.000 1.474 115 K HN 0.183 nan 8.250 nan 0.000 0.474 116 T N 1.225 115.777 114.554 -0.003 0.000 2.848 116 T HA -0.012 4.338 4.350 -0.000 0.000 0.340 116 T C 0.191 174.890 174.700 -0.002 0.000 1.091 116 T CA 0.020 62.118 62.100 -0.003 0.000 1.123 116 T CB 0.449 69.315 68.868 -0.003 0.000 1.042 116 T HN 0.301 nan 8.240 nan 0.000 0.544 117 V N 1.845 121.758 119.914 -0.002 0.000 2.623 117 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 117 V C 0.723 176.816 176.094 -0.001 0.000 1.054 117 V CA -0.538 61.761 62.300 -0.002 0.000 0.882 117 V CB 0.761 32.584 31.823 -0.001 0.000 1.002 117 V HN 1.327 nan 8.190 nan 0.000 0.424 118 A N 4.431 127.250 122.820 -0.001 0.000 5.576 118 A HA -0.152 4.168 4.320 -0.000 0.000 0.607 118 A C 1.683 179.267 177.584 -0.001 0.000 1.614 118 A CA 2.248 54.285 52.037 -0.001 0.000 1.893 118 A CB -1.521 17.478 19.000 -0.001 0.000 1.543 118 A HN 1.751 nan 8.150 nan 0.000 0.707 119 G N -3.544 105.256 108.800 -0.001 0.000 2.805 119 G HA2 0.387 4.347 3.960 -0.000 0.000 0.214 119 G HA3 0.387 4.347 3.960 -0.000 0.000 0.214 119 G C 0.716 175.616 174.900 -0.000 0.000 1.220 119 G CA 1.166 46.266 45.100 -0.001 0.000 0.854 119 G HN 1.343 nan 8.290 nan 0.000 0.623 120 K N -1.529 118.871 120.400 -0.000 0.000 3.606 120 K HA -0.178 4.142 4.320 -0.000 0.000 0.289 120 K C 0.881 177.481 176.600 -0.000 0.000 1.221 120 K CA 1.272 57.559 56.287 -0.000 0.000 1.028 120 K CB -1.099 31.401 32.500 0.000 0.000 1.299 120 K HN 0.484 nan 8.250 nan 0.000 0.454 121 K N -0.963 119.437 120.400 -0.000 0.000 1.929 121 K HA -0.207 4.113 4.320 -0.000 0.000 0.545 121 K C -0.338 176.262 176.600 -0.000 0.000 1.695 121 K CA 2.230 58.517 56.287 -0.000 0.000 1.020 121 K CB -0.474 32.026 32.500 -0.000 0.000 1.614 121 K HN 0.470 nan 8.250 nan 0.000 0.730 122 K N -2.842 117.558 120.400 -0.000 0.000 2.736 122 K HA 0.712 5.032 4.320 -0.000 0.000 0.290 122 K C -1.710 174.890 176.600 0.000 0.000 1.033 122 K CA -0.350 55.938 56.287 0.000 0.000 0.852 122 K CB 0.955 33.455 32.500 -0.000 0.000 1.494 122 K HN 0.672 nan 8.250 nan 0.000 0.378 123 A N 2.399 125.219 122.820 0.000 0.000 2.473 123 A HA 0.396 4.716 4.320 -0.000 0.000 0.282 123 A C -1.444 176.140 177.584 -0.000 0.000 1.163 123 A CA -0.447 51.590 52.037 0.000 0.000 0.827 123 A CB -1.396 17.604 19.000 0.000 0.000 1.098 123 A HN 0.658 nan 8.150 nan 0.000 0.515 124 P HA -0.199 nan 4.420 nan 0.000 0.241 124 P C 0.675 177.975 177.300 -0.000 0.000 0.988 124 P CA 1.052 64.152 63.100 -0.000 0.000 1.078 124 P CB 0.138 31.837 31.700 -0.000 0.000 0.690 125 R N -0.839 119.661 120.500 -0.000 0.000 3.076 125 R HA 0.858 5.198 4.340 -0.000 0.000 0.239 125 R C 0.042 176.342 176.300 -0.000 0.000 1.392 125 R CA -0.184 55.916 56.100 -0.000 0.000 1.044 125 R CB 1.110 31.410 30.300 -0.000 0.000 1.389 125 R HN 0.451 nan 8.270 nan 0.000 0.498 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543