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 3etr_1_L DATA FIRST_RESID 2 DATA SEQUENCE TADELVFFVN GKKVVEKNAD PETTLLAYLR RKLGLRGTKL GCGEGGCGAC DATA SEQUENCE TVMLSKYDRL QDKIIHFSAN ACLAPICTLH HVAVTTVEGI GSTKTRLHPV DATA SEQUENCE QERIAKSHGS QCGFCTPGIV MSMYTLLRNQ PEPTVEEIED AFQGNLCRCT DATA SEQUENCE GYRPILQGFR TFAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 0.000 0.000 0.612 3 A N 1.907 124.725 122.820 -0.003 0.000 2.351 3 A HA 0.549 4.869 4.320 -0.000 0.000 0.257 3 A C -0.188 177.390 177.584 -0.011 0.000 1.087 3 A CA -0.155 51.877 52.037 -0.008 0.000 0.798 3 A CB 0.130 19.128 19.000 -0.004 0.000 1.033 3 A HN 0.513 nan 8.150 nan 0.000 0.488 4 D N 0.860 121.244 120.400 -0.026 0.000 2.313 4 D HA 0.185 4.824 4.640 -0.000 0.000 0.247 4 D C -0.195 176.090 176.300 -0.024 0.000 1.094 4 D CA 0.139 54.118 54.000 -0.036 0.000 0.925 4 D CB 0.803 41.554 40.800 -0.081 0.000 1.188 4 D HN 0.569 nan 8.370 nan 0.000 0.430 5 E N 0.599 120.797 120.200 -0.003 0.000 2.338 5 E HA 0.184 4.533 4.350 -0.000 0.000 0.272 5 E C -0.440 176.192 176.600 0.053 0.000 1.029 5 E CA -0.505 55.915 56.400 0.033 0.000 0.872 5 E CB 1.110 30.844 29.700 0.056 0.000 1.015 5 E HN 0.113 nan 8.360 nan 0.000 0.417 6 L N 3.983 125.264 121.223 0.096 0.000 2.272 6 L HA 0.274 4.613 4.340 -0.000 0.000 0.289 6 L C -1.208 175.822 176.870 0.268 0.000 1.032 6 L CA -0.544 54.421 54.840 0.209 0.000 0.810 6 L CB 1.397 43.567 42.059 0.185 0.000 1.205 6 L HN 0.244 nan 8.230 nan 0.000 0.422 7 V N 7.282 127.477 119.914 0.469 0.000 2.349 7 V HA 0.494 4.613 4.120 -0.000 0.000 0.284 7 V C -0.219 176.036 176.094 0.268 0.000 1.014 7 V CA -0.388 62.038 62.300 0.211 0.000 0.826 7 V CB 0.474 32.427 31.823 0.218 0.000 1.009 7 V HN 0.715 nan 8.190 nan 0.000 0.431 8 F N 2.550 122.497 119.950 -0.004 0.000 2.782 8 F HA 0.925 5.452 4.527 -0.000 0.000 0.366 8 F C -1.327 174.410 175.800 -0.106 0.000 1.171 8 F CA -1.529 56.517 58.000 0.077 0.000 1.064 8 F CB 1.341 40.383 39.000 0.070 0.000 1.449 8 F HN 0.186 nan 8.300 nan 0.000 0.520 9 F N 0.547 120.584 119.950 0.145 0.000 2.551 9 F HA 0.702 5.229 4.527 -0.000 0.000 0.316 9 F C -0.810 175.068 175.800 0.129 0.000 1.089 9 F CA -1.220 56.798 58.000 0.029 0.000 0.915 9 F CB 2.339 41.350 39.000 0.018 0.000 1.186 9 F HN 0.303 nan 8.300 nan 0.000 0.456 10 V N 3.128 123.137 119.914 0.158 0.000 2.483 10 V HA 0.317 4.436 4.120 -0.000 0.000 0.297 10 V C -0.361 175.798 176.094 0.107 0.000 1.027 10 V CA -1.305 61.090 62.300 0.159 0.000 0.855 10 V CB 1.489 33.402 31.823 0.150 0.000 0.995 10 V HN 0.827 nan 8.190 nan 0.000 0.424 11 N N 3.754 122.508 118.700 0.090 0.000 2.708 11 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 11 N C 1.125 176.677 175.510 0.071 0.000 1.097 11 N CA 1.694 54.773 53.050 0.048 0.000 0.710 11 N CB -1.042 37.455 38.487 0.016 0.000 1.032 11 N HN 1.621 nan 8.380 nan 0.000 0.551 12 G N -1.177 107.703 108.800 0.134 0.000 2.175 12 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.244 12 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.244 12 G C -0.066 174.988 174.900 0.256 0.000 0.982 12 G CA 0.603 45.801 45.100 0.165 0.000 0.641 12 G HN 0.649 nan 8.290 nan 0.000 0.527 13 K N 0.676 121.190 120.400 0.191 0.000 2.274 13 K HA 0.587 4.906 4.320 -0.000 0.000 0.262 13 K C 0.266 176.750 176.600 -0.193 0.000 0.961 13 K CA -0.882 55.431 56.287 0.045 0.000 0.833 13 K CB 0.884 33.379 32.500 -0.008 0.000 1.102 13 K HN 0.129 nan 8.250 nan 0.000 0.436 14 K N 3.041 123.169 120.400 -0.452 0.000 2.368 14 K HA 0.142 4.462 4.320 -0.000 0.000 0.282 14 K C -1.088 175.144 176.600 -0.614 0.000 1.035 14 K CA -0.421 55.250 56.287 -1.027 0.000 0.973 14 K CB 0.730 32.693 32.500 -0.895 0.000 0.957 14 K HN 0.310 nan 8.250 nan 0.000 0.474 15 V N 5.526 125.002 119.914 -0.730 0.000 2.370 15 V HA 0.219 4.339 4.120 -0.000 0.000 0.283 15 V C -0.594 175.192 176.094 -0.512 0.000 1.023 15 V CA -0.900 61.046 62.300 -0.591 0.000 0.857 15 V CB 1.609 32.905 31.823 -0.878 0.000 0.985 15 V HN 0.531 nan 8.190 nan 0.000 0.443 16 V N 4.205 123.951 119.914 -0.279 0.000 2.294 16 V HA 0.355 4.474 4.120 -0.000 0.000 0.272 16 V C 0.020 176.078 176.094 -0.061 0.000 1.027 16 V CA -0.575 61.638 62.300 -0.147 0.000 0.823 16 V CB 1.295 33.064 31.823 -0.091 0.000 1.030 16 V HN 0.912 nan 8.190 nan 0.000 0.457 17 E N 4.050 124.238 120.200 -0.020 0.000 2.046 17 E HA 0.294 4.644 4.350 -0.000 0.000 0.279 17 E C 0.723 177.360 176.600 0.062 0.000 0.989 17 E CA -0.112 56.329 56.400 0.069 0.000 0.798 17 E CB 1.031 30.804 29.700 0.121 0.000 1.086 17 E HN 0.529 nan 8.360 nan 0.000 0.399 18 K N 2.971 123.401 120.400 0.050 0.000 2.418 18 K HA 0.142 4.462 4.320 -0.000 0.000 0.195 18 K C 0.223 176.847 176.600 0.040 0.000 1.035 18 K CA 0.419 56.728 56.287 0.037 0.000 1.003 18 K CB 0.346 32.861 32.500 0.025 0.000 0.793 18 K HN 0.355 nan 8.250 nan 0.000 0.494 19 N N 0.749 119.484 118.700 0.058 0.000 2.517 19 N HA 0.135 4.875 4.740 -0.000 0.000 0.285 19 N C -1.065 174.486 175.510 0.069 0.000 1.528 19 N CA -0.081 53.001 53.050 0.054 0.000 0.892 19 N CB 1.362 39.877 38.487 0.046 0.000 1.356 19 N HN 0.029 nan 8.380 nan 0.000 0.495 20 A N 0.937 123.801 122.820 0.074 0.000 2.584 20 A HA -0.056 4.264 4.320 -0.000 0.000 0.239 20 A C 0.296 177.914 177.584 0.056 0.000 1.043 20 A CA 0.586 52.670 52.037 0.078 0.000 0.756 20 A CB 0.239 19.271 19.000 0.054 0.000 0.963 20 A HN 0.204 nan 8.150 nan 0.000 0.511 21 D N 3.435 123.876 120.400 0.068 0.000 2.280 21 D HA 0.308 4.948 4.640 -0.000 0.000 0.243 21 D C -1.537 174.784 176.300 0.035 0.000 1.129 21 D CA -1.775 52.254 54.000 0.048 0.000 0.848 21 D CB 1.408 42.243 40.800 0.058 0.000 1.107 21 D HN 0.189 nan 8.370 nan 0.000 0.471 22 P HA -0.138 nan 4.420 nan 0.000 0.219 22 P C 0.633 177.940 177.300 0.011 0.000 1.144 22 P CA 1.079 64.183 63.100 0.007 0.000 0.806 22 P CB 0.366 32.068 31.700 0.003 0.000 0.771 23 E N -1.349 118.864 120.200 0.022 0.000 2.371 23 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 23 E C 0.151 176.772 176.600 0.035 0.000 1.012 23 E CA 0.345 56.759 56.400 0.025 0.000 0.860 23 E CB -0.312 29.404 29.700 0.026 0.000 0.811 23 E HN 0.233 nan 8.360 nan 0.000 0.502 24 T N 2.382 116.966 114.554 0.050 0.000 2.799 24 T HA 0.063 4.413 4.350 -0.000 0.000 0.296 24 T C 0.354 175.085 174.700 0.053 0.000 0.947 24 T CA -0.118 62.029 62.100 0.079 0.000 1.141 24 T CB 0.814 69.768 68.868 0.142 0.000 0.891 24 T HN 0.141 nan 8.240 nan 0.000 0.533 25 T N 1.631 116.221 114.554 0.060 0.000 2.904 25 T HA 0.275 4.624 4.350 -0.000 0.000 0.290 25 T C 1.362 176.100 174.700 0.063 0.000 1.018 25 T CA -1.007 61.117 62.100 0.039 0.000 1.075 25 T CB 0.765 69.656 68.868 0.038 0.000 0.986 25 T HN 0.280 nan 8.240 nan 0.000 0.523 26 L N 2.012 123.241 121.223 0.010 0.000 2.079 26 L HA 0.045 4.385 4.340 -0.000 0.000 0.210 26 L C 2.144 179.073 176.870 0.098 0.000 1.081 26 L CA 1.551 56.406 54.840 0.025 0.000 0.752 26 L CB -1.257 40.767 42.059 -0.058 0.000 0.896 26 L HN 0.810 nan 8.230 nan 0.000 0.433 27 L N 0.010 121.272 121.223 0.065 0.000 1.989 27 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 27 L C 2.548 179.468 176.870 0.083 0.000 1.071 27 L CA 2.272 57.150 54.840 0.065 0.000 0.749 27 L CB -1.173 40.915 42.059 0.047 0.000 0.890 27 L HN 0.273 nan 8.230 nan 0.000 0.431 28 A N -1.633 121.241 122.820 0.089 0.000 1.940 28 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 28 A C 2.313 179.957 177.584 0.099 0.000 1.176 28 A CA 2.076 54.164 52.037 0.084 0.000 0.631 28 A CB -1.246 17.802 19.000 0.081 0.000 0.814 28 A HN 0.667 nan 8.150 nan 0.000 0.446 29 Y N 0.103 120.433 120.300 0.050 0.000 2.184 29 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 29 Y C 2.077 178.023 175.900 0.078 0.000 1.129 29 Y CA 1.712 59.859 58.100 0.078 0.000 1.144 29 Y CB -0.177 38.359 38.460 0.127 0.000 0.995 29 Y HN 0.214 nan 8.280 nan 0.000 0.513 30 L N -0.397 120.972 121.223 0.242 0.000 2.046 30 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 30 L C 2.505 179.399 176.870 0.040 0.000 1.077 30 L CA 1.659 56.589 54.840 0.150 0.000 0.747 30 L CB -0.431 41.705 42.059 0.128 0.000 0.896 30 L HN 0.161 nan 8.230 nan 0.000 0.432 31 R N -0.806 119.710 120.500 0.028 0.000 2.100 31 R HA -0.010 4.330 4.340 -0.000 0.000 0.220 31 R C 2.146 178.432 176.300 -0.023 0.000 1.091 31 R CA 0.829 56.932 56.100 0.005 0.000 0.986 31 R CB 0.051 30.362 30.300 0.017 0.000 0.888 31 R HN 0.255 nan 8.270 nan 0.000 0.444 32 R N -0.725 119.748 120.500 -0.046 0.000 2.373 32 R HA 0.143 4.483 4.340 -0.000 0.000 0.221 32 R C 1.738 177.961 176.300 -0.127 0.000 0.893 32 R CA 0.075 56.138 56.100 -0.062 0.000 1.049 32 R CB 0.580 30.860 30.300 -0.034 0.000 1.119 32 R HN -0.135 nan 8.270 nan 0.000 0.535 33 K N 0.392 120.653 120.400 -0.231 0.000 2.325 33 K HA 0.216 4.536 4.320 -0.000 0.000 0.203 33 K C 1.522 177.962 176.600 -0.266 0.000 1.128 33 K CA 0.604 56.672 56.287 -0.365 0.000 0.931 33 K CB 0.458 32.433 32.500 -0.876 0.000 1.125 33 K HN 0.081 nan 8.250 nan 0.000 0.487 34 L N -0.028 121.073 121.223 -0.204 0.000 2.529 34 L HA 0.156 4.495 4.340 -0.000 0.000 0.223 34 L C 0.955 177.795 176.870 -0.050 0.000 1.113 34 L CA 0.675 55.463 54.840 -0.086 0.000 0.861 34 L CB -0.004 42.061 42.059 0.010 0.000 1.012 34 L HN 0.434 nan 8.230 nan 0.000 0.461 35 G N 1.176 109.945 108.800 -0.051 0.000 2.160 35 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.251 35 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.251 35 G C 0.094 174.984 174.900 -0.016 0.000 1.008 35 G CA -0.076 45.005 45.100 -0.031 0.000 0.724 35 G HN 0.269 nan 8.290 nan 0.000 0.514 36 L N -0.219 120.999 121.223 -0.008 0.000 2.297 36 L HA 0.531 4.871 4.340 -0.000 0.000 0.277 36 L C 1.296 178.162 176.870 -0.006 0.000 1.040 36 L CA -0.734 54.104 54.840 -0.003 0.000 0.867 36 L CB 1.213 43.278 42.059 0.010 0.000 1.244 36 L HN 0.076 nan 8.230 nan 0.000 0.433 37 R N 1.154 121.646 120.500 -0.013 0.000 2.427 37 R HA 0.150 4.489 4.340 -0.000 0.000 0.262 37 R C 1.832 178.104 176.300 -0.047 0.000 0.943 37 R CA 0.148 56.237 56.100 -0.019 0.000 1.081 37 R CB 0.604 30.901 30.300 -0.004 0.000 1.166 37 R HN 0.759 nan 8.270 nan 0.000 0.534 38 G N 0.185 108.953 108.800 -0.053 0.000 2.421 38 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 38 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 38 G C 0.495 175.325 174.900 -0.115 0.000 1.143 38 G CA 0.345 45.396 45.100 -0.083 0.000 0.784 38 G HN 0.185 nan 8.290 nan 0.000 0.541 39 T N 2.440 116.945 114.554 -0.081 0.000 2.834 39 T HA 0.397 4.747 4.350 -0.000 0.000 0.298 39 T C -0.062 174.574 174.700 -0.108 0.000 0.966 39 T CA -0.013 62.038 62.100 -0.083 0.000 1.141 39 T CB 1.347 70.194 68.868 -0.035 0.000 0.905 39 T HN 0.000 nan 8.240 nan 0.000 0.535 40 K N 2.101 122.402 120.400 -0.165 0.000 2.221 40 K HA 0.481 4.800 4.320 -0.000 0.000 0.243 40 K C -0.648 175.933 176.600 -0.031 0.000 0.968 40 K CA -1.159 55.004 56.287 -0.207 0.000 0.846 40 K CB 2.066 34.158 32.500 -0.681 0.000 1.141 40 K HN 0.359 nan 8.250 nan 0.000 0.434 41 L N 1.263 122.540 121.223 0.090 0.000 2.260 41 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 41 L C 0.804 177.834 176.870 0.266 0.000 1.057 41 L CA 0.613 55.544 54.840 0.151 0.000 0.811 41 L CB 0.782 42.921 42.059 0.133 0.000 1.184 41 L HN 0.873 nan 8.230 nan 0.000 0.429 42 G N 2.258 111.177 108.800 0.199 0.000 2.833 42 G HA2 0.106 4.066 3.960 -0.000 0.000 0.214 42 G HA3 0.106 4.066 3.960 -0.000 0.000 0.214 42 G C 0.738 175.707 174.900 0.115 0.000 1.075 42 G CA 0.660 45.881 45.100 0.201 0.000 0.799 42 G HN 0.857 nan 8.290 nan 0.000 0.541 43 C N -3.894 115.461 119.300 0.092 0.000 4.914 43 C HA 0.517 4.977 4.460 -0.000 0.000 0.505 43 C C 2.045 177.068 174.990 0.055 0.000 1.350 43 C CA 0.597 59.654 59.018 0.066 0.000 2.421 43 C CB 0.111 27.889 27.740 0.063 0.000 3.334 43 C HN 1.407 nan 8.230 nan 0.000 0.512 44 G N 2.759 111.593 108.800 0.057 0.000 2.180 44 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 44 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 44 G C 0.253 175.176 174.900 0.040 0.000 0.989 44 G CA 1.397 46.525 45.100 0.047 0.000 0.692 44 G HN 1.133 nan 8.290 nan 0.000 0.526 45 E N -2.202 118.023 120.200 0.042 0.000 2.759 45 E HA 0.458 4.808 4.350 -0.000 0.000 0.220 45 E C 1.449 178.071 176.600 0.038 0.000 0.974 45 E CA 0.271 56.693 56.400 0.036 0.000 1.148 45 E CB 0.411 30.130 29.700 0.032 0.000 1.059 45 E HN 1.434 nan 8.360 nan 0.000 0.493 46 G N 0.554 109.380 108.800 0.044 0.000 2.175 46 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 46 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 46 G C 0.941 175.871 174.900 0.050 0.000 0.982 46 G CA -0.030 45.097 45.100 0.045 0.000 0.641 46 G HN 0.543 nan 8.290 nan 0.000 0.527 47 G N -0.372 108.460 108.800 0.053 0.000 2.744 47 G HA2 0.236 4.196 3.960 -0.000 0.000 0.211 47 G HA3 0.236 4.196 3.960 -0.000 0.000 0.211 47 G C 1.779 176.723 174.900 0.073 0.000 1.146 47 G CA 2.015 47.149 45.100 0.057 0.000 0.787 47 G HN 1.508 nan 8.290 nan 0.000 0.534 48 C N -2.176 117.173 119.300 0.082 0.000 2.935 48 C HA 0.563 5.023 4.460 -0.000 0.000 0.308 48 C C 2.243 177.298 174.990 0.108 0.000 1.263 48 C CA 0.601 59.680 59.018 0.101 0.000 1.738 48 C CB -0.128 27.676 27.740 0.107 0.000 2.237 48 C HN 1.046 nan 8.230 nan 0.000 0.600 49 G N 1.088 109.943 108.800 0.092 0.000 2.166 49 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.260 49 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.260 49 G C 1.218 176.163 174.900 0.075 0.000 0.986 49 G CA 0.803 45.956 45.100 0.089 0.000 0.683 49 G HN 1.483 nan 8.290 nan 0.000 0.527 50 A N -0.383 122.478 122.820 0.068 0.000 2.070 50 A HA 0.091 4.410 4.320 -0.000 0.000 0.220 50 A C 2.435 180.008 177.584 -0.020 0.000 1.159 50 A CA 2.316 54.367 52.037 0.025 0.000 0.656 50 A CB -0.788 18.250 19.000 0.062 0.000 0.800 50 A HN 1.813 nan 8.150 nan 0.000 0.453 51 C N -1.796 117.511 119.300 0.012 0.000 2.688 51 C HA 0.392 4.852 4.460 -0.000 0.000 0.297 51 C C 0.732 175.727 174.990 0.007 0.000 1.308 51 C CA -0.577 58.442 59.018 0.002 0.000 1.726 51 C CB -2.125 25.628 27.740 0.022 0.000 1.982 51 C HN 0.298 nan 8.230 nan 0.000 0.604 52 T N 2.821 117.385 114.554 0.016 0.000 2.870 52 T HA 0.430 4.779 4.350 -0.000 0.000 0.300 52 T C 0.385 175.084 174.700 -0.002 0.000 0.989 52 T CA 0.453 62.566 62.100 0.023 0.000 1.139 52 T CB 0.866 69.765 68.868 0.051 0.000 0.920 52 T HN 0.767 nan 8.240 nan 0.000 0.537 53 V N 1.699 121.604 119.914 -0.015 0.000 3.113 53 V HA 0.738 4.857 4.120 -0.000 0.000 0.316 53 V C -0.364 175.691 176.094 -0.065 0.000 1.125 53 V CA -1.453 60.822 62.300 -0.042 0.000 1.026 53 V CB 2.149 33.947 31.823 -0.042 0.000 1.080 53 V HN 0.863 nan 8.190 nan 0.000 0.444 54 M N 2.206 121.759 119.600 -0.080 0.000 2.318 54 M HA 0.645 5.125 4.480 -0.000 0.000 0.347 54 M C -1.538 174.647 176.300 -0.191 0.000 1.175 54 M CA -0.588 54.645 55.300 -0.112 0.000 1.075 54 M CB 1.312 33.905 32.600 -0.012 0.000 1.614 54 M HN 0.724 nan 8.290 nan 0.000 0.456 55 L N 2.538 123.513 121.223 -0.413 0.000 2.354 55 L HA 0.640 4.980 4.340 -0.000 0.000 0.269 55 L C -0.827 175.784 176.870 -0.432 0.000 1.005 55 L CA -0.691 53.859 54.840 -0.483 0.000 0.819 55 L CB 2.442 44.014 42.059 -0.811 0.000 1.311 55 L HN 0.683 nan 8.230 nan 0.000 0.423 56 S N 1.571 117.178 115.700 -0.155 0.000 2.538 56 S HA 0.634 5.104 4.470 -0.000 0.000 0.288 56 S C -1.187 173.417 174.600 0.006 0.000 1.108 56 S CA -0.974 57.202 58.200 -0.040 0.000 0.971 56 S CB 2.142 65.407 63.200 0.108 0.000 1.041 56 S HN 0.608 nan 8.310 nan 0.000 0.483 57 K N 0.727 121.145 120.400 0.029 0.000 2.469 57 K HA 0.455 4.775 4.320 -0.000 0.000 0.254 57 K C -1.619 175.005 176.600 0.040 0.000 0.939 57 K CA -0.965 55.364 56.287 0.071 0.000 0.812 57 K CB 1.394 33.969 32.500 0.126 0.000 1.301 57 K HN 0.532 nan 8.250 nan 0.000 0.433 58 Y N 2.431 122.716 120.300 -0.024 0.000 2.496 58 Y HA 0.019 4.569 4.550 -0.000 0.000 0.334 58 Y C -0.219 175.674 175.900 -0.012 0.000 1.080 58 Y CA 0.019 58.101 58.100 -0.030 0.000 1.355 58 Y CB 0.628 39.074 38.460 -0.025 0.000 1.193 58 Y HN 0.690 nan 8.280 nan 0.000 0.523 59 D N 7.143 127.149 120.400 -0.656 0.000 2.339 59 D HA 0.099 4.739 4.640 -0.000 0.000 0.241 59 D C -0.647 175.135 176.300 -0.864 0.000 1.183 59 D CA -0.450 53.220 54.000 -0.549 0.000 0.859 59 D CB 0.371 40.962 40.800 -0.349 0.000 1.067 59 D HN 0.658 nan 8.370 nan 0.000 0.484 60 R N 4.548 124.782 120.500 -0.445 0.000 2.309 60 R HA 0.248 4.587 4.340 -0.000 0.000 0.331 60 R C 0.492 176.713 176.300 -0.133 0.000 1.116 60 R CA -0.479 55.515 56.100 -0.177 0.000 0.970 60 R CB 0.575 30.913 30.300 0.063 0.000 1.024 60 R HN 0.478 nan 8.270 nan 0.000 0.472 61 L N 0.555 121.698 121.223 -0.133 0.000 1.414 61 L HA -0.219 4.121 4.340 -0.000 0.000 0.233 61 L C 0.388 177.197 176.870 -0.102 0.000 1.511 61 L CA 1.046 55.833 54.840 -0.088 0.000 1.630 61 L CB -0.933 41.075 42.059 -0.084 0.000 1.855 61 L HN 0.576 nan 8.230 nan 0.000 0.489 62 Q N 1.247 120.955 119.800 -0.155 0.000 2.508 62 Q HA -0.068 4.272 4.340 -0.000 0.000 0.214 62 Q C 0.694 176.626 176.000 -0.114 0.000 0.979 62 Q CA 1.247 56.974 55.803 -0.128 0.000 0.911 62 Q CB -0.051 28.600 28.738 -0.145 0.000 0.969 62 Q HN 0.672 nan 8.270 nan 0.000 0.504 63 D N 0.820 121.132 120.400 -0.145 0.000 4.259 63 D HA -0.269 4.370 4.640 -0.000 0.000 0.150 63 D C -0.537 175.629 176.300 -0.223 0.000 0.731 63 D CA 1.857 55.828 54.000 -0.049 0.000 1.138 63 D CB -0.588 40.269 40.800 0.096 0.000 0.540 63 D HN 0.229 nan 8.370 nan 0.000 0.507 64 K N 0.048 120.436 120.400 -0.021 0.000 5.919 64 K HA -0.180 4.139 4.320 -0.000 0.000 0.658 64 K C -0.299 176.243 176.600 -0.096 0.000 2.204 64 K CA 0.862 57.119 56.287 -0.049 0.000 1.592 64 K CB -0.628 31.822 32.500 -0.083 0.000 1.855 64 K HN 0.321 nan 8.250 nan 0.000 0.277 65 I N 5.307 125.871 120.570 -0.010 0.000 2.452 65 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 65 I C 0.863 176.789 176.117 -0.318 0.000 1.079 65 I CA -0.282 60.954 61.300 -0.108 0.000 1.387 65 I CB 0.106 38.079 38.000 -0.045 0.000 1.404 65 I HN 0.347 nan 8.210 nan 0.000 0.522 66 I N 3.960 124.346 120.570 -0.306 0.000 2.385 66 I HA 0.451 4.621 4.170 -0.000 0.000 0.294 66 I C -0.507 175.406 176.117 -0.340 0.000 0.988 66 I CA -0.382 60.763 61.300 -0.259 0.000 1.265 66 I CB 1.040 39.003 38.000 -0.061 0.000 1.388 66 I HN 0.421 nan 8.210 nan 0.000 0.480 67 H N 6.563 125.706 119.070 0.121 0.000 2.505 67 H HA 0.586 5.142 4.556 -0.000 0.000 0.338 67 H C -1.033 174.388 175.328 0.155 0.000 1.057 67 H CA -0.443 55.639 56.048 0.056 0.000 1.202 67 H CB 1.636 31.390 29.762 -0.013 0.000 1.466 67 H HN 0.749 nan 8.280 nan 0.000 0.499 68 F N -0.418 119.577 119.950 0.074 0.000 2.643 68 F HA 0.586 5.113 4.527 -0.000 0.000 0.314 68 F C -0.233 175.585 175.800 0.030 0.000 1.096 68 F CA -1.272 56.744 58.000 0.026 0.000 0.953 68 F CB 1.085 40.081 39.000 -0.006 0.000 1.345 68 F HN 0.367 nan 8.300 nan 0.000 0.468 69 S N 1.135 116.910 115.700 0.125 0.000 2.672 69 S HA 0.942 5.412 4.470 -0.000 0.000 0.276 69 S C -0.540 174.136 174.600 0.126 0.000 1.207 69 S CA -0.016 58.208 58.200 0.040 0.000 1.002 69 S CB 1.421 64.646 63.200 0.042 0.000 0.998 69 S HN 1.747 nan 8.310 nan 0.000 0.542 70 A N 1.172 124.023 122.820 0.051 0.000 2.612 70 A HA 0.636 4.956 4.320 -0.000 0.000 0.293 70 A C -1.430 176.181 177.584 0.044 0.000 1.075 70 A CA -1.019 51.068 52.037 0.084 0.000 0.680 70 A CB 0.910 19.967 19.000 0.094 0.000 1.279 70 A HN 0.719 nan 8.150 nan 0.000 0.411 71 N N 1.407 120.138 118.700 0.051 0.000 2.437 71 N HA 0.402 5.141 4.740 -0.000 0.000 0.243 71 N C 1.121 176.648 175.510 0.028 0.000 1.041 71 N CA 0.531 53.605 53.050 0.040 0.000 0.940 71 N CB 1.585 40.099 38.487 0.045 0.000 1.133 71 N HN 0.782 nan 8.380 nan 0.000 0.506 72 A N 1.637 124.468 122.820 0.018 0.000 2.024 72 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 72 A C 2.257 179.854 177.584 0.021 0.000 1.164 72 A CA 1.384 53.428 52.037 0.012 0.000 0.643 72 A CB -0.700 18.308 19.000 0.012 0.000 0.806 72 A HN 0.861 nan 8.150 nan 0.000 0.451 73 C N -2.095 117.223 119.300 0.030 0.000 2.419 73 C HA 0.172 4.632 4.460 -0.000 0.000 0.283 73 C C 1.987 176.995 174.990 0.029 0.000 1.373 73 C CA 0.924 59.963 59.018 0.035 0.000 1.781 73 C CB -1.457 26.308 27.740 0.041 0.000 1.886 73 C HN 0.465 nan 8.230 nan 0.000 0.520 74 L N 0.240 121.478 121.223 0.025 0.000 2.781 74 L HA 0.364 4.704 4.340 -0.000 0.000 0.245 74 L C 1.522 178.399 176.870 0.012 0.000 1.118 74 L CA 0.228 55.081 54.840 0.021 0.000 0.918 74 L CB -0.144 41.930 42.059 0.025 0.000 1.246 74 L HN 0.213 nan 8.230 nan 0.000 0.526 75 A N 1.874 124.697 122.820 0.005 0.000 2.395 75 A HA 0.442 4.762 4.320 -0.000 0.000 0.286 75 A C -2.365 175.195 177.584 -0.040 0.000 1.193 75 A CA -1.100 50.928 52.037 -0.014 0.000 0.852 75 A CB -0.555 18.430 19.000 -0.025 0.000 1.118 75 A HN -0.093 nan 8.150 nan 0.000 0.524 76 P HA 0.110 nan 4.420 nan 0.000 0.271 76 P C 1.091 178.315 177.300 -0.125 0.000 1.220 76 P CA -0.282 62.784 63.100 -0.056 0.000 0.768 76 P CB 0.488 32.166 31.700 -0.036 0.000 0.848 77 I N -0.132 120.334 120.570 -0.173 0.000 2.567 77 I HA -0.188 3.982 4.170 -0.000 0.000 0.257 77 I C 1.254 177.216 176.117 -0.259 0.000 1.184 77 I CA 1.316 62.398 61.300 -0.364 0.000 1.451 77 I CB -0.886 36.853 38.000 -0.435 0.000 1.089 77 I HN 0.155 nan 8.210 nan 0.000 0.441 78 C N 1.867 121.094 119.300 -0.122 0.000 2.437 78 C HA -0.048 4.412 4.460 -0.000 0.000 0.283 78 C C 2.845 177.810 174.990 -0.042 0.000 1.424 78 C CA 1.507 60.489 59.018 -0.060 0.000 1.782 78 C CB -1.557 26.160 27.740 -0.037 0.000 1.833 78 C HN 0.736 nan 8.230 nan 0.000 0.532 79 T N -2.442 112.076 114.554 -0.060 0.000 3.081 79 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 79 T C 1.079 175.770 174.700 -0.015 0.000 1.100 79 T CA 0.557 62.643 62.100 -0.024 0.000 1.038 79 T CB -0.268 68.588 68.868 -0.019 0.000 0.962 79 T HN 0.469 nan 8.240 nan 0.000 0.516 80 L N 0.588 121.757 121.223 -0.089 0.000 2.628 80 L HA 0.323 4.662 4.340 -0.000 0.000 0.229 80 L C 0.736 177.659 176.870 0.089 0.000 1.137 80 L CA -0.515 54.255 54.840 -0.117 0.000 0.909 80 L CB -0.738 41.018 42.059 -0.505 0.000 1.137 80 L HN 0.308 nan 8.230 nan 0.000 0.470 81 H N 0.818 119.922 119.070 0.057 0.000 3.157 81 H HA -0.086 4.469 4.556 -0.000 0.000 0.299 81 H C 0.361 175.832 175.328 0.240 0.000 0.961 81 H CA 0.515 56.653 56.048 0.149 0.000 1.428 81 H CB -0.035 29.740 29.762 0.022 0.000 1.459 81 H HN 0.147 nan 8.280 nan 0.000 0.566 82 H N 0.650 119.621 119.070 -0.166 0.000 2.899 82 H HA -0.168 4.388 4.556 -0.000 0.000 0.282 82 H C -0.558 174.818 175.328 0.079 0.000 1.198 82 H CA 0.767 56.786 56.048 -0.047 0.000 1.140 82 H CB -2.068 27.612 29.762 -0.137 0.000 1.317 82 H HN 0.247 nan 8.280 nan 0.000 0.375 83 V N -0.618 119.447 119.914 0.251 0.000 2.612 83 V HA 0.771 4.891 4.120 -0.000 0.000 0.301 83 V C 0.757 176.994 176.094 0.238 0.000 1.046 83 V CA -0.345 62.061 62.300 0.177 0.000 0.946 83 V CB 2.085 33.969 31.823 0.102 0.000 1.003 83 V HN 0.510 nan 8.190 nan 0.000 0.459 84 A N 3.898 126.807 122.820 0.147 0.000 2.271 84 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 84 A C -0.609 177.042 177.584 0.112 0.000 1.245 84 A CA -0.463 51.680 52.037 0.177 0.000 0.857 84 A CB 0.997 20.036 19.000 0.065 0.000 1.175 84 A HN 0.624 nan 8.150 nan 0.000 0.512 85 V N 2.530 122.539 119.914 0.159 0.000 2.509 85 V HA 0.514 4.634 4.120 -0.000 0.000 0.284 85 V C 0.298 176.426 176.094 0.058 0.000 1.047 85 V CA -0.074 62.275 62.300 0.080 0.000 0.952 85 V CB 1.557 33.455 31.823 0.125 0.000 0.988 85 V HN 0.923 nan 8.190 nan 0.000 0.469 86 T N 2.971 117.521 114.554 -0.006 0.000 2.812 86 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 86 T C 0.029 174.676 174.700 -0.087 0.000 0.990 86 T CA -0.564 61.504 62.100 -0.054 0.000 0.960 86 T CB 1.586 70.399 68.868 -0.093 0.000 0.948 86 T HN 0.919 nan 8.240 nan 0.000 0.438 87 T N -1.219 113.281 114.554 -0.089 0.000 2.927 87 T HA 0.463 4.813 4.350 -0.000 0.000 0.286 87 T C 1.433 176.046 174.700 -0.145 0.000 1.040 87 T CA -0.672 61.373 62.100 -0.091 0.000 1.010 87 T CB 1.271 70.114 68.868 -0.042 0.000 1.177 87 T HN 0.202 nan 8.240 nan 0.000 0.546 88 V N 1.371 121.211 119.914 -0.124 0.000 2.546 88 V HA -0.147 3.973 4.120 -0.000 0.000 0.254 88 V C 2.444 178.466 176.094 -0.119 0.000 1.076 88 V CA 2.606 64.826 62.300 -0.134 0.000 1.087 88 V CB -0.978 30.795 31.823 -0.084 0.000 0.674 88 V HN 0.959 nan 8.190 nan 0.000 0.470 89 E N -0.536 119.611 120.200 -0.089 0.000 2.442 89 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 89 E C 1.996 178.553 176.600 -0.071 0.000 1.030 89 E CA 0.930 57.292 56.400 -0.063 0.000 0.869 89 E CB -0.274 29.403 29.700 -0.039 0.000 0.857 89 E HN 0.573 nan 8.360 nan 0.000 0.505 90 G N 2.328 111.065 108.800 -0.105 0.000 2.650 90 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.214 90 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.214 90 G C 1.597 176.407 174.900 -0.150 0.000 1.136 90 G CA 0.576 45.612 45.100 -0.107 0.000 0.789 90 G HN 0.448 nan 8.290 nan 0.000 0.536 91 I N -3.673 116.769 120.570 -0.213 0.000 4.181 91 I HA 0.595 4.765 4.170 -0.000 0.000 0.331 91 I C 0.620 176.715 176.117 -0.036 0.000 1.312 91 I CA 0.185 61.328 61.300 -0.261 0.000 1.146 91 I CB 0.914 38.480 38.000 -0.722 0.000 1.074 91 I HN 0.065 nan 8.210 nan 0.000 0.402 92 G N 0.872 109.661 108.800 -0.018 0.000 2.340 92 G HA2 0.436 4.396 3.960 -0.000 0.000 0.300 92 G HA3 0.436 4.396 3.960 -0.000 0.000 0.300 92 G C -1.306 173.605 174.900 0.018 0.000 1.488 92 G CA 0.001 45.127 45.100 0.042 0.000 0.878 92 G HN 0.564 nan 8.290 nan 0.000 0.618 93 S N -1.958 113.757 115.700 0.026 0.000 2.567 93 S HA 0.635 5.104 4.470 -0.000 0.000 0.270 93 S C 0.873 175.485 174.600 0.020 0.000 1.152 93 S CA 0.651 58.861 58.200 0.017 0.000 0.835 93 S CB 1.214 64.417 63.200 0.005 0.000 1.115 93 S HN 2.121 nan 8.310 nan 0.000 0.459 94 T N -0.924 113.640 114.554 0.017 0.000 3.098 94 T HA 0.095 4.444 4.350 -0.000 0.000 0.266 94 T C 1.040 175.747 174.700 0.012 0.000 1.145 94 T CA 0.801 62.910 62.100 0.015 0.000 1.092 94 T CB -0.504 68.371 68.868 0.013 0.000 0.908 94 T HN 0.644 nan 8.240 nan 0.000 0.526 95 K N 0.747 121.153 120.400 0.010 0.000 2.284 95 K HA 0.077 4.396 4.320 -0.000 0.000 0.198 95 K C 2.242 178.848 176.600 0.009 0.000 1.048 95 K CA 1.259 57.551 56.287 0.008 0.000 0.987 95 K CB 0.248 32.751 32.500 0.005 0.000 0.800 95 K HN 0.621 nan 8.250 nan 0.000 0.486 96 T N -1.658 112.904 114.554 0.012 0.000 2.818 96 T HA 0.256 4.606 4.350 -0.000 0.000 0.177 96 T C 0.290 175.000 174.700 0.017 0.000 0.760 96 T CA -0.489 61.619 62.100 0.014 0.000 1.490 96 T CB 0.229 69.106 68.868 0.015 0.000 2.555 96 T HN -0.119 nan 8.240 nan 0.000 0.410 97 R N -0.055 120.459 120.500 0.024 0.000 2.673 97 R HA 0.612 4.952 4.340 -0.000 0.000 0.281 97 R C -1.136 175.190 176.300 0.044 0.000 0.991 97 R CA -0.765 55.352 56.100 0.028 0.000 0.896 97 R CB 1.724 32.038 30.300 0.023 0.000 1.201 97 R HN 0.443 nan 8.270 nan 0.000 0.457 98 L N 3.423 124.676 121.223 0.049 0.000 2.485 98 L HA 0.097 4.436 4.340 -0.000 0.000 0.275 98 L C 0.862 177.797 176.870 0.108 0.000 1.207 98 L CA 0.017 54.905 54.840 0.080 0.000 0.855 98 L CB 0.181 42.285 42.059 0.076 0.000 1.114 98 L HN 0.485 nan 8.230 nan 0.000 0.485 99 H N 4.844 123.952 119.070 0.064 0.000 2.815 99 H HA 0.038 4.594 4.556 -0.000 0.000 0.350 99 H C -1.755 173.662 175.328 0.150 0.000 1.080 99 H CA -1.310 54.799 56.048 0.103 0.000 1.433 99 H CB 1.622 31.447 29.762 0.105 0.000 1.432 99 H HN 0.357 nan 8.280 nan 0.000 0.592 100 P HA -0.239 nan 4.420 nan 0.000 0.217 100 P C 1.802 179.387 177.300 0.475 0.000 1.158 100 P CA 1.305 64.506 63.100 0.168 0.000 0.887 100 P CB 0.175 31.972 31.700 0.162 0.000 0.792 101 V N -0.586 119.716 119.914 0.647 0.000 2.324 101 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 101 V C 2.523 178.921 176.094 0.508 0.000 1.060 101 V CA 2.021 64.670 62.300 0.582 0.000 1.042 101 V CB -1.301 30.705 31.823 0.304 0.000 0.650 101 V HN 0.219 nan 8.190 nan 0.000 0.450 102 Q N -0.758 119.258 119.800 0.361 0.000 2.079 102 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 102 Q C 2.460 178.566 176.000 0.178 0.000 0.974 102 Q CA 1.546 57.487 55.803 0.230 0.000 0.840 102 Q CB -0.179 28.659 28.738 0.166 0.000 0.898 102 Q HN 0.670 nan 8.270 nan 0.000 0.430 103 E N 0.427 120.733 120.200 0.176 0.000 2.051 103 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 103 E C 2.110 178.762 176.600 0.088 0.000 0.991 103 E CA 0.713 57.175 56.400 0.104 0.000 0.799 103 E CB 0.219 29.974 29.700 0.091 0.000 0.748 103 E HN 0.079 nan 8.360 nan 0.000 0.449 104 R N 0.755 121.357 120.500 0.171 0.000 2.073 104 R HA -0.088 4.251 4.340 -0.000 0.000 0.234 104 R C 2.429 178.738 176.300 0.014 0.000 1.134 104 R CA 0.845 57.023 56.100 0.130 0.000 0.952 104 R CB -1.005 29.470 30.300 0.290 0.000 0.850 104 R HN 0.362 nan 8.270 nan 0.000 0.433 105 I N 0.454 121.052 120.570 0.046 0.000 2.226 105 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 105 I C 2.005 178.047 176.117 -0.125 0.000 1.100 105 I CA 1.473 62.669 61.300 -0.173 0.000 1.374 105 I CB -0.198 37.738 38.000 -0.106 0.000 1.057 105 I HN 0.134 nan 8.210 nan 0.000 0.413 106 A N 0.614 123.402 122.820 -0.054 0.000 1.865 106 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 106 A C 2.331 179.809 177.584 -0.177 0.000 1.191 106 A CA 2.129 54.119 52.037 -0.078 0.000 0.623 106 A CB -0.614 18.367 19.000 -0.031 0.000 0.826 106 A HN 0.427 nan 8.150 nan 0.000 0.444 107 K N -0.156 120.138 120.400 -0.178 0.000 2.296 107 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 107 K C 1.865 178.221 176.600 -0.407 0.000 1.048 107 K CA 1.039 57.165 56.287 -0.268 0.000 0.966 107 K CB 0.016 32.431 32.500 -0.142 0.000 0.754 107 K HN 0.440 nan 8.250 nan 0.000 0.466 108 S N 0.029 115.561 115.700 -0.280 0.000 2.561 108 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 108 S C -0.239 174.293 174.600 -0.112 0.000 0.977 108 S CA 0.184 58.270 58.200 -0.190 0.000 0.926 108 S CB -0.206 62.895 63.200 -0.166 0.000 0.769 108 S HN 0.328 nan 8.310 nan 0.000 0.533 109 H N -1.413 117.612 119.070 -0.076 0.000 2.941 109 H HA -0.132 4.423 4.556 -0.000 0.000 0.279 109 H C 1.205 176.475 175.328 -0.096 0.000 1.247 109 H CA 0.509 56.515 56.048 -0.070 0.000 1.129 109 H CB -1.779 27.950 29.762 -0.055 0.000 1.313 109 H HN 0.516 nan 8.280 nan 0.000 0.384 110 G N -0.058 108.692 108.800 -0.083 0.000 2.848 110 G HA2 0.075 4.035 3.960 -0.000 0.000 0.208 110 G HA3 0.075 4.035 3.960 -0.000 0.000 0.208 110 G C 0.591 175.427 174.900 -0.107 0.000 1.152 110 G CA 0.858 45.871 45.100 -0.146 0.000 0.789 110 G HN 0.327 nan 8.290 nan 0.000 0.531 111 S N -0.673 114.992 115.700 -0.058 0.000 2.707 111 S HA 0.440 4.910 4.470 -0.000 0.000 0.312 111 S C 0.593 175.186 174.600 -0.011 0.000 1.116 111 S CA -0.679 57.501 58.200 -0.034 0.000 1.078 111 S CB 1.343 64.530 63.200 -0.022 0.000 0.997 111 S HN 0.389 nan 8.310 nan 0.000 0.477 112 Q N 1.766 121.557 119.800 -0.015 0.000 2.339 112 Q HA 0.054 4.394 4.340 -0.000 0.000 0.193 112 Q C 2.322 178.329 176.000 0.012 0.000 0.998 112 Q CA 0.975 56.776 55.803 -0.004 0.000 0.847 112 Q CB -0.580 28.146 28.738 -0.021 0.000 0.988 112 Q HN 0.945 nan 8.270 nan 0.000 0.558 113 C N -0.332 118.978 119.300 0.017 0.000 2.446 113 C HA 0.355 4.814 4.460 -0.000 0.000 0.279 113 C C 1.756 176.794 174.990 0.080 0.000 1.366 113 C CA 0.365 59.408 59.018 0.041 0.000 1.763 113 C CB -1.022 26.739 27.740 0.035 0.000 1.929 113 C HN 0.863 nan 8.230 nan 0.000 0.509 114 G N -0.762 108.083 108.800 0.075 0.000 2.157 114 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.248 114 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.248 114 G C 0.328 175.288 174.900 0.099 0.000 0.979 114 G CA 0.421 45.563 45.100 0.070 0.000 0.650 114 G HN 0.533 nan 8.290 nan 0.000 0.529 115 F N 1.203 121.150 119.950 -0.006 0.000 2.259 115 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 115 F C 2.853 178.660 175.800 0.013 0.000 1.088 115 F CA 2.262 60.264 58.000 0.004 0.000 1.358 115 F CB -0.214 38.788 39.000 0.002 0.000 1.040 115 F HN 0.587 nan 8.300 nan 0.000 0.505 116 C N -1.667 117.693 119.300 0.101 0.000 2.539 116 C HA 0.073 4.533 4.460 -0.000 0.000 0.268 116 C C 2.423 177.423 174.990 0.017 0.000 1.395 116 C CA 0.688 59.737 59.018 0.052 0.000 1.757 116 C CB -1.639 26.144 27.740 0.071 0.000 1.851 116 C HN 0.375 nan 8.230 nan 0.000 0.545 117 T N 2.793 117.348 114.554 0.002 0.000 2.708 117 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 117 T C -0.320 174.394 174.700 0.024 0.000 1.037 117 T CA 2.260 64.369 62.100 0.014 0.000 1.146 117 T CB -1.365 67.508 68.868 0.009 0.000 0.865 117 T HN 0.431 nan 8.240 nan 0.000 0.435 118 P HA -0.049 nan 4.420 nan 0.000 0.215 118 P C 1.802 179.104 177.300 0.003 0.000 1.153 118 P CA 1.232 64.316 63.100 -0.028 0.000 0.853 118 P CB -0.503 31.145 31.700 -0.088 0.000 0.788 119 G N -0.494 108.309 108.800 0.005 0.000 2.404 119 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 119 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 119 G C 1.570 176.545 174.900 0.125 0.000 1.174 119 G CA 0.463 45.592 45.100 0.048 0.000 0.780 119 G HN 0.213 nan 8.290 nan 0.000 0.537 120 I N 0.411 121.068 120.570 0.146 0.000 2.127 120 I HA -0.203 3.967 4.170 -0.000 0.000 0.241 120 I C 2.829 179.133 176.117 0.312 0.000 1.075 120 I CA 0.675 62.118 61.300 0.238 0.000 1.334 120 I CB -0.299 37.763 38.000 0.103 0.000 1.040 120 I HN 0.024 nan 8.210 nan 0.000 0.405 121 V N 0.446 120.496 119.914 0.225 0.000 2.317 121 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 121 V C 2.453 178.613 176.094 0.110 0.000 1.065 121 V CA 1.790 64.202 62.300 0.186 0.000 1.049 121 V CB -0.524 31.373 31.823 0.124 0.000 0.651 121 V HN 0.406 nan 8.190 nan 0.000 0.450 122 M N -0.915 118.734 119.600 0.081 0.000 2.288 122 M HA -0.029 4.450 4.480 -0.000 0.000 0.266 122 M C 2.394 178.738 176.300 0.074 0.000 1.072 122 M CA 1.238 56.568 55.300 0.049 0.000 1.132 122 M CB -1.353 31.247 32.600 -0.001 0.000 1.386 122 M HN 0.346 nan 8.290 nan 0.000 0.432 123 S N 0.932 116.698 115.700 0.109 0.000 2.353 123 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 123 S C 1.902 176.459 174.600 -0.071 0.000 1.035 123 S CA 1.712 59.947 58.200 0.057 0.000 1.025 123 S CB -0.305 63.016 63.200 0.202 0.000 0.902 123 S HN 0.416 nan 8.310 nan 0.000 0.440 124 M N 0.526 120.141 119.600 0.024 0.000 2.077 124 M HA -0.057 4.423 4.480 -0.000 0.000 0.261 124 M C 1.807 177.933 176.300 -0.290 0.000 1.070 124 M CA 1.517 56.677 55.300 -0.233 0.000 1.125 124 M CB -0.866 31.458 32.600 -0.460 0.000 1.339 124 M HN 0.372 nan 8.290 nan 0.000 0.409 125 Y N 0.437 120.563 120.300 -0.289 0.000 2.102 125 Y HA -0.314 4.236 4.550 -0.000 0.000 0.280 125 Y C 2.021 177.766 175.900 -0.258 0.000 1.178 125 Y CA 2.691 60.601 58.100 -0.317 0.000 1.146 125 Y CB -0.813 37.446 38.460 -0.336 0.000 0.968 125 Y HN 0.334 nan 8.280 nan 0.000 0.504 126 T N 1.098 115.587 114.554 -0.109 0.000 2.788 126 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 126 T C 1.749 176.327 174.700 -0.203 0.000 1.044 126 T CA 1.311 63.329 62.100 -0.135 0.000 1.139 126 T CB -0.662 68.187 68.868 -0.031 0.000 0.867 126 T HN 0.328 nan 8.240 nan 0.000 0.454 127 L N 1.371 122.453 121.223 -0.235 0.000 1.970 127 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 127 L C 2.167 178.879 176.870 -0.263 0.000 1.071 127 L CA 1.736 56.432 54.840 -0.241 0.000 0.751 127 L CB -0.904 40.976 42.059 -0.298 0.000 0.889 127 L HN 0.246 nan 8.230 nan 0.000 0.432 128 L N -0.906 120.099 121.223 -0.364 0.000 2.187 128 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 128 L C 2.593 179.250 176.870 -0.355 0.000 1.100 128 L CA 0.939 55.556 54.840 -0.372 0.000 0.765 128 L CB -0.504 41.266 42.059 -0.482 0.000 0.904 128 L HN 0.269 nan 8.230 nan 0.000 0.437 129 R N 0.016 120.249 120.500 -0.445 0.000 2.236 129 R HA -0.026 4.313 4.340 -0.000 0.000 0.208 129 R C 1.786 177.973 176.300 -0.187 0.000 1.036 129 R CA 0.854 56.711 56.100 -0.405 0.000 1.001 129 R CB -0.188 29.779 30.300 -0.556 0.000 0.896 129 R HN 0.367 nan 8.270 nan 0.000 0.464 130 N N -1.162 117.460 118.700 -0.130 0.000 2.463 130 N HA -0.008 4.732 4.740 -0.000 0.000 0.183 130 N C -0.413 175.063 175.510 -0.057 0.000 1.064 130 N CA 0.309 53.334 53.050 -0.043 0.000 0.879 130 N CB 0.569 39.041 38.487 -0.025 0.000 1.148 130 N HN -0.005 nan 8.380 nan 0.000 0.451 131 Q N 0.884 120.628 119.800 -0.094 0.000 2.891 131 Q HA 0.290 4.630 4.340 -0.000 0.000 0.242 131 Q C -2.233 173.712 176.000 -0.090 0.000 0.959 131 Q CA -1.700 54.058 55.803 -0.075 0.000 0.707 131 Q CB 1.664 30.361 28.738 -0.069 0.000 1.283 131 Q HN -0.024 nan 8.270 nan 0.000 0.480 132 P HA -0.152 nan 4.420 nan 0.000 0.219 132 P C -0.387 176.901 177.300 -0.020 0.000 1.146 132 P CA 0.921 63.981 63.100 -0.067 0.000 0.808 132 P CB 0.544 32.218 31.700 -0.043 0.000 0.779 133 E N 0.446 120.642 120.200 -0.007 0.000 2.402 133 E HA 0.296 4.646 4.350 -0.000 0.000 0.244 133 E C -2.491 174.115 176.600 0.010 0.000 0.945 133 E CA -2.309 54.105 56.400 0.024 0.000 0.774 133 E CB 1.603 31.322 29.700 0.032 0.000 1.296 133 E HN 0.113 nan 8.360 nan 0.000 0.414 134 P HA 0.253 nan 4.420 nan 0.000 0.287 134 P C -0.445 176.868 177.300 0.022 0.000 1.296 134 P CA -0.538 62.559 63.100 -0.005 0.000 0.811 134 P CB 1.154 32.831 31.700 -0.039 0.000 1.211 135 T N -3.401 111.161 114.554 0.013 0.000 2.927 135 T HA 0.221 4.571 4.350 -0.000 0.000 0.281 135 T C 1.375 176.101 174.700 0.043 0.000 0.998 135 T CA -0.616 61.501 62.100 0.028 0.000 1.019 135 T CB 0.226 69.104 68.868 0.016 0.000 1.061 135 T HN 0.037 nan 8.240 nan 0.000 0.518 136 V N 1.426 121.375 119.914 0.057 0.000 2.392 136 V HA -0.143 3.976 4.120 -0.000 0.000 0.249 136 V C 2.711 178.843 176.094 0.063 0.000 1.059 136 V CA 2.147 64.493 62.300 0.077 0.000 1.051 136 V CB -1.044 30.824 31.823 0.075 0.000 0.658 136 V HN 0.892 nan 8.190 nan 0.000 0.455 137 E N 0.075 120.299 120.200 0.038 0.000 2.051 137 E HA -0.214 4.135 4.350 -0.000 0.000 0.192 137 E C 2.225 178.829 176.600 0.007 0.000 0.991 137 E CA 1.575 57.989 56.400 0.024 0.000 0.799 137 E CB -0.253 29.454 29.700 0.013 0.000 0.748 137 E HN 0.675 nan 8.360 nan 0.000 0.449 138 E N -0.077 120.117 120.200 -0.009 0.000 2.106 138 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 138 E C 2.120 178.669 176.600 -0.085 0.000 0.984 138 E CA 0.662 57.034 56.400 -0.047 0.000 0.806 138 E CB -0.145 29.524 29.700 -0.052 0.000 0.750 138 E HN 0.212 nan 8.360 nan 0.000 0.458 139 I N 1.352 121.899 120.570 -0.038 0.000 2.087 139 I HA -0.370 3.800 4.170 -0.000 0.000 0.240 139 I C 2.638 178.735 176.117 -0.033 0.000 1.054 139 I CA 1.674 62.959 61.300 -0.024 0.000 1.311 139 I CB -0.250 37.837 38.000 0.146 0.000 1.024 139 I HN 0.131 nan 8.210 nan 0.000 0.402 140 E N 0.732 120.989 120.200 0.095 0.000 2.058 140 E HA -0.284 4.065 4.350 -0.000 0.000 0.194 140 E C 1.644 178.271 176.600 0.045 0.000 0.997 140 E CA 1.781 58.277 56.400 0.160 0.000 0.801 140 E CB 0.012 29.790 29.700 0.129 0.000 0.746 140 E HN 0.392 nan 8.360 nan 0.000 0.450 141 D N -0.181 120.197 120.400 -0.037 0.000 2.309 141 D HA -0.104 4.536 4.640 -0.000 0.000 0.212 141 D C 1.573 177.783 176.300 -0.151 0.000 0.968 141 D CA 0.904 54.867 54.000 -0.062 0.000 0.882 141 D CB -0.210 40.557 40.800 -0.055 0.000 0.918 141 D HN 0.318 nan 8.370 nan 0.000 0.503 142 A N -0.301 122.310 122.820 -0.349 0.000 2.024 142 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 142 A C 1.405 178.664 177.584 -0.541 0.000 1.164 142 A CA 0.883 52.555 52.037 -0.610 0.000 0.643 142 A CB -0.608 17.755 19.000 -1.062 0.000 0.806 142 A HN 0.287 nan 8.150 nan 0.000 0.451 143 F N -1.162 118.809 119.950 0.035 0.000 2.668 143 F HA 0.190 4.717 4.527 -0.000 0.000 0.301 143 F C 1.919 177.731 175.800 0.020 0.000 1.106 143 F CA -0.332 57.699 58.000 0.052 0.000 1.289 143 F CB 0.170 39.226 39.000 0.093 0.000 1.006 143 F HN 0.164 nan 8.300 nan 0.000 0.535 144 Q N 0.714 120.581 119.800 0.111 0.000 2.135 144 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 144 Q C 1.975 178.018 176.000 0.073 0.000 0.981 144 Q CA 1.495 57.334 55.803 0.061 0.000 0.856 144 Q CB -0.214 28.537 28.738 0.023 0.000 0.902 144 Q HN 0.535 nan 8.270 nan 0.000 0.425 145 G N 0.152 109.007 108.800 0.092 0.000 3.707 145 G HA2 0.107 4.066 3.960 -0.000 0.000 0.286 145 G HA3 0.107 4.066 3.960 -0.000 0.000 0.286 145 G C -0.283 174.692 174.900 0.125 0.000 1.112 145 G CA -0.334 44.821 45.100 0.090 0.000 0.861 145 G HN 0.070 nan 8.290 nan 0.000 0.534 146 N N 0.810 119.612 118.700 0.171 0.000 2.442 146 N HA 0.421 5.161 4.740 -0.000 0.000 0.274 146 N C -0.930 174.716 175.510 0.227 0.000 1.002 146 N CA -0.262 52.910 53.050 0.204 0.000 0.910 146 N CB 2.479 41.138 38.487 0.286 0.000 1.244 146 N HN 0.025 nan 8.380 nan 0.000 0.492 147 L N 1.032 122.381 121.223 0.210 0.000 2.331 147 L HA 0.619 4.959 4.340 -0.000 0.000 0.275 147 L C -0.000 176.994 176.870 0.207 0.000 1.022 147 L CA -0.848 54.150 54.840 0.263 0.000 0.812 147 L CB 1.933 44.105 42.059 0.188 0.000 1.257 147 L HN 0.458 nan 8.230 nan 0.000 0.435 148 C N 2.267 121.656 119.300 0.149 0.000 2.481 148 C HA 0.490 4.950 4.460 -0.000 0.000 0.324 148 C C 0.907 175.768 174.990 -0.215 0.000 1.170 148 C CA -0.576 58.368 59.018 -0.123 0.000 1.361 148 C CB 1.624 29.157 27.740 -0.344 0.000 1.977 148 C HN 0.979 nan 8.230 nan 0.000 0.459 149 R N 2.578 123.015 120.500 -0.104 0.000 2.223 149 R HA 0.246 4.586 4.340 -0.000 0.000 0.198 149 R C 1.458 177.691 176.300 -0.111 0.000 0.984 149 R CA 1.679 57.733 56.100 -0.076 0.000 1.018 149 R CB -0.648 29.638 30.300 -0.022 0.000 0.945 149 R HN 0.868 nan 8.270 nan 0.000 0.479 150 C N -1.380 117.839 119.300 -0.136 0.000 2.513 150 C HA 0.152 4.612 4.460 -0.000 0.000 0.292 150 C C 2.338 177.245 174.990 -0.138 0.000 1.359 150 C CA 0.913 59.867 59.018 -0.107 0.000 1.778 150 C CB -0.102 27.595 27.740 -0.072 0.000 2.180 150 C HN 0.666 nan 8.230 nan 0.000 0.509 151 T N -2.246 112.176 114.554 -0.220 0.000 3.051 151 T HA 0.270 4.619 4.350 -0.000 0.000 0.255 151 T C 1.665 176.251 174.700 -0.191 0.000 1.085 151 T CA 1.374 63.356 62.100 -0.196 0.000 1.109 151 T CB -0.276 68.470 68.868 -0.204 0.000 0.921 151 T HN 0.883 nan 8.240 nan 0.000 0.488 152 G N 0.769 109.400 108.800 -0.281 0.000 2.166 152 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.260 152 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.260 152 G C 0.616 175.542 174.900 0.043 0.000 0.986 152 G CA 0.742 45.776 45.100 -0.111 0.000 0.683 152 G HN 0.705 nan 8.290 nan 0.000 0.527 153 Y N -3.140 117.145 120.300 -0.025 0.000 3.021 153 Y HA -0.383 4.167 4.550 -0.000 0.000 0.469 153 Y C 2.320 178.195 175.900 -0.041 0.000 1.266 153 Y CA 2.285 60.361 58.100 -0.040 0.000 2.486 153 Y CB -1.589 36.864 38.460 -0.012 0.000 0.892 153 Y HN 0.436 nan 8.280 nan 0.000 0.506 154 R N 1.312 121.889 120.500 0.128 0.000 2.162 154 R HA -0.203 4.137 4.340 -0.000 0.000 0.245 154 R C -0.963 175.352 176.300 0.025 0.000 1.129 154 R CA 2.917 59.059 56.100 0.070 0.000 0.940 154 R CB -1.679 28.651 30.300 0.050 0.000 0.875 154 R HN 0.420 nan 8.270 nan 0.000 0.437 155 P HA -0.105 nan 4.420 nan 0.000 0.218 155 P C 1.747 178.975 177.300 -0.120 0.000 1.149 155 P CA 1.246 64.323 63.100 -0.039 0.000 0.817 155 P CB -0.187 31.497 31.700 -0.026 0.000 0.785 156 I N -0.396 120.082 120.570 -0.154 0.000 2.113 156 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 156 I C 2.733 178.700 176.117 -0.249 0.000 1.070 156 I CA 1.333 62.431 61.300 -0.336 0.000 1.332 156 I CB -0.876 36.957 38.000 -0.278 0.000 1.044 156 I HN -0.178 nan 8.210 nan 0.000 0.402 157 L N 0.017 121.236 121.223 -0.005 0.000 2.013 157 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 157 L C 2.720 179.672 176.870 0.137 0.000 1.073 157 L CA 1.606 56.541 54.840 0.157 0.000 0.753 157 L CB -0.669 41.485 42.059 0.159 0.000 0.890 157 L HN 0.409 nan 8.230 nan 0.000 0.432 158 Q N -0.089 119.744 119.800 0.056 0.000 2.020 158 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 158 Q C 2.198 178.220 176.000 0.037 0.000 0.982 158 Q CA 1.759 57.592 55.803 0.049 0.000 0.838 158 Q CB -0.329 28.423 28.738 0.024 0.000 0.899 158 Q HN 0.542 nan 8.270 nan 0.000 0.423 159 G N -0.260 108.513 108.800 -0.046 0.000 2.475 159 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 159 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 159 G C 0.924 175.879 174.900 0.092 0.000 1.125 159 G CA 0.681 45.735 45.100 -0.076 0.000 0.755 159 G HN 0.313 nan 8.290 nan 0.000 0.565 160 F N 0.706 120.751 119.950 0.158 0.000 2.698 160 F HA 0.188 4.715 4.527 -0.000 0.000 0.295 160 F C 2.574 178.552 175.800 0.297 0.000 1.124 160 F CA -0.023 58.172 58.000 0.326 0.000 1.426 160 F CB -0.220 39.006 39.000 0.377 0.000 1.120 160 F HN 0.229 nan 8.300 nan 0.000 0.583 161 R N -0.880 119.822 120.500 0.335 0.000 2.241 161 R HA -0.118 4.222 4.340 -0.000 0.000 0.224 161 R C 1.567 177.952 176.300 0.143 0.000 1.101 161 R CA 1.670 57.900 56.100 0.218 0.000 0.995 161 R CB -1.284 29.101 30.300 0.141 0.000 0.870 161 R HN 0.002 nan 8.270 nan 0.000 0.463 162 T N -0.032 114.562 114.554 0.066 0.000 3.163 162 T HA 0.056 4.405 4.350 -0.000 0.000 0.260 162 T C 0.304 174.878 174.700 -0.210 0.000 1.156 162 T CA 0.663 62.706 62.100 -0.096 0.000 1.072 162 T CB -0.217 68.549 68.868 -0.170 0.000 0.937 162 T HN 0.350 nan 8.240 nan 0.000 0.528 163 F N 0.314 120.322 119.950 0.098 0.000 2.731 163 F HA 0.472 4.999 4.527 -0.000 0.000 0.298 163 F C 1.598 177.419 175.800 0.035 0.000 1.106 163 F CA -0.543 57.492 58.000 0.058 0.000 1.329 163 F CB 0.095 39.122 39.000 0.045 0.000 1.100 163 F HN 0.133 nan 8.300 nan 0.000 0.592 164 A N 0.035 122.970 122.820 0.191 0.000 2.768 164 A HA 0.591 4.911 4.320 -0.000 0.000 0.239 164 A C 0.306 177.934 177.584 0.075 0.000 1.794 164 A CA -0.159 51.947 52.037 0.116 0.000 0.853 164 A CB 0.164 19.223 19.000 0.098 0.000 1.725 164 A HN 0.106 nan 8.150 nan 0.000 0.648 165 K N 0.000 120.432 120.400 0.053 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 165 K CA 0.000 56.309 56.287 0.036 0.000 0.838 165 K CB 0.000 32.517 32.500 0.029 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543