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 2o39_1_D DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.208 174.090 0.197 0.000 1.270 1 c CA 0.000 56.232 56.329 -0.161 0.000 1.963 1 c CB 0.000 41.923 42.510 -0.978 0.000 2.134 2 E N 2.118 122.512 120.200 0.323 0.000 3.301 2 E HA -0.208 4.142 4.350 0.001 0.000 0.171 2 E C -0.266 176.632 176.600 0.497 0.000 2.011 2 E CA 1.655 58.301 56.400 0.411 0.000 0.763 2 E CB -0.502 29.386 29.700 0.313 0.000 1.050 2 E HN 0.628 nan 8.360 nan 0.000 0.342 3 E N 1.494 122.064 120.200 0.616 0.000 6.890 3 E HA -0.097 4.253 4.350 0.001 0.000 0.195 3 E C -2.530 174.158 176.600 0.148 0.000 1.108 3 E CA 0.590 57.204 56.400 0.355 0.000 1.547 3 E CB -0.043 29.799 29.700 0.237 0.000 0.935 3 E HN 0.403 nan 8.360 nan 0.000 0.290 4 P HA 0.238 nan 4.420 nan 0.000 0.274 4 P C -2.402 174.724 177.300 -0.290 0.000 1.264 4 P CA -0.826 61.864 63.100 -0.685 0.000 0.795 4 P CB 0.238 31.357 31.700 -0.969 0.000 1.064 5 P HA 0.245 nan 4.420 nan 0.000 0.286 5 P C -0.788 176.246 177.300 -0.443 0.000 1.261 5 P CA -0.284 62.587 63.100 -0.382 0.000 0.821 5 P CB 0.443 31.811 31.700 -0.555 0.000 1.013 6 T N -0.425 113.853 114.554 -0.461 0.000 2.829 6 T HA 0.680 5.031 4.350 0.001 0.000 0.282 6 T C -0.501 173.873 174.700 -0.544 0.000 0.990 6 T CA -0.392 61.535 62.100 -0.289 0.000 1.028 6 T CB 0.097 68.881 68.868 -0.140 0.000 0.951 6 T HN 0.036 nan 8.240 nan 0.000 0.460 7 F N 0.366 120.246 119.950 -0.118 0.000 2.575 7 F HA 0.503 5.031 4.527 0.001 0.000 0.330 7 F C 1.698 177.407 175.800 -0.153 0.000 1.056 7 F CA -1.338 56.557 58.000 -0.174 0.000 0.964 7 F CB 1.884 40.709 39.000 -0.292 0.000 1.258 7 F HN 0.754 nan 8.300 nan 0.000 0.484 8 E N 0.678 120.906 120.200 0.046 0.000 2.112 8 E HA -0.016 4.334 4.350 0.001 0.000 0.190 8 E C 1.304 177.782 176.600 -0.203 0.000 0.979 8 E CA 1.199 57.572 56.400 -0.045 0.000 0.814 8 E CB 0.079 29.766 29.700 -0.022 0.000 0.762 8 E HN 0.653 nan 8.360 nan 0.000 0.460 9 A N 0.176 122.787 122.820 -0.348 0.000 2.470 9 A HA 0.346 4.667 4.320 0.001 0.000 0.251 9 A C 0.425 177.703 177.584 -0.511 0.000 1.245 9 A CA -0.365 51.164 52.037 -0.848 0.000 0.932 9 A CB 0.214 18.654 19.000 -0.933 0.000 1.037 9 A HN 0.260 nan 8.150 nan 0.000 0.522 10 M N 0.002 119.461 119.600 -0.235 0.000 2.518 10 M HA 0.514 4.994 4.480 0.001 0.000 0.300 10 M C -1.526 174.824 176.300 0.083 0.000 1.175 10 M CA -0.185 55.046 55.300 -0.115 0.000 0.890 10 M CB 2.286 34.682 32.600 -0.339 0.000 1.710 10 M HN 0.221 nan 8.290 nan 0.000 0.453 11 E N 1.760 122.074 120.200 0.190 0.000 2.343 11 E HA 0.459 4.810 4.350 0.001 0.000 0.270 11 E C -1.783 174.984 176.600 0.277 0.000 0.895 11 E CA -0.996 55.534 56.400 0.216 0.000 0.767 11 E CB 2.748 32.509 29.700 0.101 0.000 1.248 11 E HN 0.501 nan 8.360 nan 0.000 0.440 12 L N 2.699 123.986 121.223 0.107 0.000 2.349 12 L HA 0.368 4.708 4.340 0.001 0.000 0.275 12 L C -0.884 175.909 176.870 -0.128 0.000 1.115 12 L CA 0.109 54.822 54.840 -0.211 0.000 0.820 12 L CB 0.629 42.523 42.059 -0.275 0.000 1.135 12 L HN 0.493 nan 8.230 nan 0.000 0.445 13 I N 5.863 126.329 120.570 -0.174 0.000 2.322 13 I HA 0.540 4.711 4.170 0.001 0.000 0.292 13 I C 0.790 176.861 176.117 -0.077 0.000 1.060 13 I CA 0.276 61.522 61.300 -0.090 0.000 1.309 13 I CB -0.049 37.902 38.000 -0.081 0.000 1.415 13 I HN 0.865 nan 8.210 nan 0.000 0.492 14 G N 5.354 114.130 108.800 -0.041 0.000 2.663 14 G HA2 -0.134 3.827 3.960 0.001 0.000 0.686 14 G HA3 -0.134 3.827 3.960 0.001 0.000 0.686 14 G C -0.747 174.146 174.900 -0.011 0.000 1.246 14 G CA -1.106 43.981 45.100 -0.021 0.000 0.795 14 G HN 0.415 nan 8.290 nan 0.000 0.627 15 K N 1.235 121.638 120.400 0.005 0.000 2.447 15 K HA 0.281 4.601 4.320 0.001 0.000 0.281 15 K C -1.785 174.839 176.600 0.040 0.000 1.031 15 K CA -0.908 55.389 56.287 0.015 0.000 1.019 15 K CB 0.244 32.752 32.500 0.013 0.000 0.918 15 K HN 0.366 nan 8.250 nan 0.000 0.476 16 P HA 0.072 nan 4.420 nan 0.000 0.267 16 P C -0.459 176.907 177.300 0.109 0.000 1.200 16 P CA 0.127 63.293 63.100 0.110 0.000 0.772 16 P CB 0.572 32.317 31.700 0.075 0.000 0.855 17 K N 3.529 124.023 120.400 0.157 0.000 2.259 17 K HA 0.301 4.621 4.320 0.001 0.000 0.249 17 K C -1.959 174.640 176.600 -0.002 0.000 0.942 17 K CA -1.750 54.483 56.287 -0.090 0.000 0.816 17 K CB 1.360 33.553 32.500 -0.511 0.000 1.155 17 K HN 0.160 nan 8.250 nan 0.000 0.428 18 P HA -0.158 nan 4.420 nan 0.000 0.215 18 P C -0.507 176.918 177.300 0.207 0.000 1.157 18 P CA 1.226 64.395 63.100 0.114 0.000 0.863 18 P CB 0.148 31.897 31.700 0.082 0.000 0.787 19 Y N -1.606 118.659 120.300 -0.057 0.000 2.509 19 Y HA 0.541 5.092 4.550 0.001 0.000 0.341 19 Y C -0.888 174.909 175.900 -0.172 0.000 1.038 19 Y CA -1.395 56.710 58.100 0.008 0.000 1.089 19 Y CB 1.114 39.581 38.460 0.010 0.000 1.241 19 Y HN -0.192 nan 8.280 nan 0.000 0.468 20 Y N 1.961 121.945 120.300 -0.526 0.000 2.524 20 Y HA 0.427 4.977 4.550 0.001 0.000 0.347 20 Y C -0.480 175.019 175.900 -0.669 0.000 1.005 20 Y CA -1.019 56.856 58.100 -0.375 0.000 1.025 20 Y CB 2.097 40.474 38.460 -0.138 0.000 1.275 20 Y HN 0.536 nan 8.280 nan 0.000 0.460 21 E N 1.099 121.170 120.200 -0.214 0.000 2.232 21 E HA 0.502 4.853 4.350 0.001 0.000 0.265 21 E C -1.121 175.329 176.600 -0.250 0.000 1.001 21 E CA -0.787 55.483 56.400 -0.216 0.000 0.870 21 E CB 0.970 30.649 29.700 -0.036 0.000 1.175 21 E HN 0.373 nan 8.360 nan 0.000 0.407 22 I N 2.188 122.610 120.570 -0.247 0.000 2.741 22 I HA 0.109 4.279 4.170 0.001 0.000 0.288 22 I C 1.516 177.555 176.117 -0.129 0.000 1.192 22 I CA 1.794 62.956 61.300 -0.231 0.000 1.426 22 I CB -0.156 37.758 38.000 -0.144 0.000 1.367 22 I HN 0.757 nan 8.210 nan 0.000 0.563 23 G N 3.785 112.509 108.800 -0.126 0.000 2.284 23 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 23 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 23 G C 0.321 175.212 174.900 -0.016 0.000 1.009 23 G CA -0.423 44.645 45.100 -0.053 0.000 0.625 23 G HN 0.556 nan 8.290 nan 0.000 0.501 24 E N 1.251 121.440 120.200 -0.018 0.000 2.414 24 E HA 0.352 4.703 4.350 0.001 0.000 0.263 24 E C 0.559 177.241 176.600 0.137 0.000 1.000 24 E CA 0.150 56.599 56.400 0.081 0.000 0.914 24 E CB 0.728 30.533 29.700 0.174 0.000 0.948 24 E HN 0.570 nan 8.360 nan 0.000 0.444 25 R N 1.533 122.135 120.500 0.171 0.000 2.740 25 R HA 0.495 4.835 4.340 0.001 0.000 0.282 25 R C -1.046 175.330 176.300 0.127 0.000 0.969 25 R CA -0.707 55.514 56.100 0.202 0.000 0.918 25 R CB 1.312 31.705 30.300 0.154 0.000 1.175 25 R HN 0.323 nan 8.270 nan 0.000 0.464 26 V N -0.494 119.436 119.914 0.028 0.000 2.769 26 V HA 0.633 4.753 4.120 0.001 0.000 0.312 26 V C -1.068 174.914 176.094 -0.187 0.000 1.061 26 V CA -0.900 61.275 62.300 -0.208 0.000 0.931 26 V CB 1.953 33.411 31.823 -0.609 0.000 1.010 26 V HN 0.819 nan 8.190 nan 0.000 0.433 27 D N 1.165 121.412 120.400 -0.256 0.000 2.575 27 D HA 0.723 5.364 4.640 0.001 0.000 0.236 27 D C -1.263 174.855 176.300 -0.303 0.000 1.075 27 D CA -0.091 53.816 54.000 -0.155 0.000 0.860 27 D CB 2.074 42.831 40.800 -0.071 0.000 1.475 27 D HN 0.639 nan 8.370 nan 0.000 0.474 28 Y N 0.103 120.378 120.300 -0.042 0.000 2.675 28 Y HA 0.584 5.135 4.550 0.001 0.000 0.328 28 Y C 0.017 175.886 175.900 -0.052 0.000 1.092 28 Y CA -0.930 57.140 58.100 -0.051 0.000 1.190 28 Y CB 1.579 39.992 38.460 -0.077 0.000 1.350 28 Y HN 0.189 nan 8.280 nan 0.000 0.525 29 K N -0.676 119.820 120.400 0.159 0.000 2.542 29 K HA 0.619 4.939 4.320 0.001 0.000 0.259 29 K C -1.775 174.874 176.600 0.082 0.000 0.932 29 K CA -0.717 55.618 56.287 0.079 0.000 0.820 29 K CB 1.189 33.721 32.500 0.053 0.000 1.345 29 K HN 0.612 nan 8.250 nan 0.000 0.432 30 c N 3.000 121.655 118.600 0.092 0.000 2.611 30 c HA 0.096 4.667 4.570 0.001 0.000 0.416 30 c C 0.823 174.992 174.090 0.132 0.000 1.366 30 c CA -0.365 56.026 56.329 0.103 0.000 1.761 30 c CB -0.643 41.996 42.510 0.215 0.000 2.619 30 c HN 0.718 nan 8.230 nan 0.000 0.606 31 K N 1.510 121.962 120.400 0.087 0.000 2.202 31 K HA 0.086 4.407 4.320 0.001 0.000 0.238 31 K C 0.371 177.139 176.600 0.280 0.000 1.070 31 K CA -0.282 56.094 56.287 0.149 0.000 0.859 31 K CB 0.308 32.861 32.500 0.088 0.000 1.140 31 K HN 0.604 nan 8.250 nan 0.000 0.515 32 K N 0.347 120.874 120.400 0.212 0.000 2.412 32 K HA -0.021 4.299 4.320 0.001 0.000 0.284 32 K C 0.448 177.170 176.600 0.203 0.000 1.046 32 K CA 0.951 57.333 56.287 0.159 0.000 0.999 32 K CB -0.172 32.376 32.500 0.080 0.000 0.941 32 K HN 0.791 nan 8.250 nan 0.000 0.474 33 G N 3.181 112.079 108.800 0.163 0.000 2.176 33 G HA2 -0.237 3.723 3.960 0.001 0.000 0.232 33 G HA3 -0.237 3.723 3.960 0.001 0.000 0.232 33 G C -0.905 174.076 174.900 0.135 0.000 0.986 33 G CA -0.143 44.999 45.100 0.070 0.000 0.643 33 G HN 0.575 nan 8.290 nan 0.000 0.522 34 Y N -0.189 120.290 120.300 0.299 0.000 2.499 34 Y HA 0.719 5.269 4.550 0.001 0.000 0.347 34 Y C 0.176 176.304 175.900 0.380 0.000 0.987 34 Y CA -1.416 56.884 58.100 0.334 0.000 1.044 34 Y CB 1.510 40.078 38.460 0.181 0.000 1.245 34 Y HN 0.332 nan 8.280 nan 0.000 0.461 35 F N -0.053 120.075 119.950 0.297 0.000 2.579 35 F HA 0.651 5.178 4.527 0.001 0.000 0.324 35 F C -1.548 174.432 175.800 0.301 0.000 1.058 35 F CA -2.290 55.857 58.000 0.245 0.000 0.944 35 F CB 0.769 39.864 39.000 0.159 0.000 1.245 35 F HN 0.419 nan 8.300 nan 0.000 0.477 36 Y N 2.050 122.446 120.300 0.161 0.000 2.323 36 Y HA 0.720 5.271 4.550 0.001 0.000 0.331 36 Y C -1.542 174.403 175.900 0.075 0.000 1.092 36 Y CA -1.005 57.134 58.100 0.065 0.000 1.150 36 Y CB 1.045 39.552 38.460 0.079 0.000 1.200 36 Y HN 0.570 nan 8.280 nan 0.000 0.472 37 I N 8.644 128.804 120.570 -0.683 0.000 2.466 37 I HA 0.398 4.569 4.170 0.001 0.000 0.289 37 I C -2.207 173.377 176.117 -0.888 0.000 1.026 37 I CA -2.793 58.181 61.300 -0.544 0.000 1.078 37 I CB 1.728 39.495 38.000 -0.389 0.000 1.249 37 I HN 0.527 nan 8.210 nan 0.000 0.429 38 P HA 0.213 nan 4.420 nan 0.000 0.271 38 P C -2.339 174.859 177.300 -0.170 0.000 1.244 38 P CA -0.753 62.188 63.100 -0.266 0.000 0.793 38 P CB 0.331 32.039 31.700 0.013 0.000 0.984 39 P HA 0.172 nan 4.420 nan 0.000 0.282 39 P C 0.270 177.623 177.300 0.088 0.000 1.327 39 P CA -0.145 62.981 63.100 0.043 0.000 0.949 39 P CB 0.414 32.138 31.700 0.039 0.000 1.445 40 L N 1.340 122.580 121.223 0.027 0.000 2.489 40 L HA 0.177 4.518 4.340 0.001 0.000 0.285 40 L C 1.234 178.186 176.870 0.137 0.000 1.259 40 L CA 0.018 54.881 54.840 0.038 0.000 0.828 40 L CB -0.805 41.233 42.059 -0.035 0.000 1.094 40 L HN 0.032 nan 8.230 nan 0.000 0.524 41 A N 0.572 123.421 122.820 0.048 0.000 2.286 41 A HA 0.575 4.896 4.320 0.001 0.000 0.286 41 A C 0.552 178.149 177.584 0.021 0.000 1.097 41 A CA 0.293 52.362 52.037 0.053 0.000 0.821 41 A CB 0.312 19.222 19.000 -0.150 0.000 1.076 41 A HN 0.864 nan 8.150 nan 0.000 0.490 42 T N -1.672 112.947 114.554 0.108 0.000 3.170 42 T HA 0.301 4.651 4.350 0.001 0.000 0.288 42 T C 0.216 175.057 174.700 0.235 0.000 0.992 42 T CA 0.288 62.421 62.100 0.056 0.000 0.909 42 T CB -0.620 68.273 68.868 0.042 0.000 1.133 42 T HN 0.948 nan 8.240 nan 0.000 0.530 43 H N -0.479 118.641 119.070 0.084 0.000 2.931 43 H HA 0.819 5.376 4.556 0.001 0.000 0.331 43 H C -1.507 173.891 175.328 0.117 0.000 1.273 43 H CA -0.704 55.419 56.048 0.124 0.000 1.171 43 H CB 1.750 31.538 29.762 0.043 0.000 1.898 43 H HN 0.129 nan 8.280 nan 0.000 0.562 44 T N 0.225 114.838 114.554 0.098 0.000 3.003 44 T HA 0.449 4.800 4.350 0.001 0.000 0.354 44 T C -1.564 173.315 174.700 0.300 0.000 1.651 44 T CA -0.695 61.459 62.100 0.090 0.000 1.103 44 T CB 0.754 69.710 68.868 0.147 0.000 1.450 44 T HN 0.625 nan 8.240 nan 0.000 0.484 45 I N 1.837 122.572 120.570 0.274 0.000 2.562 45 I HA 0.587 4.758 4.170 0.001 0.000 0.301 45 I C 0.684 176.839 176.117 0.064 0.000 1.003 45 I CA -1.154 60.291 61.300 0.243 0.000 1.127 45 I CB 1.543 39.605 38.000 0.103 0.000 1.304 45 I HN 0.692 nan 8.210 nan 0.000 0.446 46 c N 5.460 123.811 118.600 -0.414 0.000 2.555 46 c HA 0.206 4.776 4.570 0.001 0.000 0.385 46 c C 0.237 174.046 174.090 -0.469 0.000 1.296 46 c CA -0.318 55.481 56.329 -0.884 0.000 1.757 46 c CB -1.354 40.277 42.510 -1.465 0.000 2.445 46 c HN 0.892 nan 8.230 nan 0.000 0.571 47 D N 5.022 125.217 120.400 -0.342 0.000 2.294 47 D HA 0.255 4.896 4.640 0.001 0.000 0.250 47 D C 1.061 177.222 176.300 -0.232 0.000 1.058 47 D CA -0.531 53.341 54.000 -0.213 0.000 0.950 47 D CB 0.629 41.361 40.800 -0.113 0.000 1.158 47 D HN 0.522 nan 8.370 nan 0.000 0.453 48 R N 1.698 122.113 120.500 -0.142 0.000 2.234 48 R HA -0.287 4.054 4.340 0.001 0.000 0.241 48 R C 1.664 177.953 176.300 -0.018 0.000 1.115 48 R CA 2.303 58.356 56.100 -0.077 0.000 0.913 48 R CB -1.756 28.531 30.300 -0.021 0.000 0.911 48 R HN 0.546 nan 8.270 nan 0.000 0.430 49 N N -0.428 118.267 118.700 -0.010 0.000 2.310 49 N HA -0.208 4.533 4.740 0.001 0.000 0.193 49 N C -0.135 175.443 175.510 0.113 0.000 1.001 49 N CA 1.639 54.711 53.050 0.038 0.000 0.890 49 N CB -0.213 38.279 38.487 0.008 0.000 0.972 49 N HN 0.446 nan 8.380 nan 0.000 0.445 50 H N -2.632 116.353 119.070 -0.143 0.000 3.022 50 H HA -0.135 4.421 4.556 0.001 0.000 0.258 50 H C -0.730 174.480 175.328 -0.196 0.000 1.212 50 H CA 1.207 57.131 56.048 -0.207 0.000 1.126 50 H CB -2.137 27.561 29.762 -0.107 0.000 1.267 50 H HN 0.240 nan 8.280 nan 0.000 0.345 51 T N -0.899 113.604 114.554 -0.086 0.000 2.799 51 T HA 0.262 4.612 4.350 0.001 0.000 0.286 51 T C 0.385 175.000 174.700 -0.142 0.000 0.973 51 T CA -0.733 61.330 62.100 -0.060 0.000 1.035 51 T CB 1.033 69.913 68.868 0.020 0.000 0.932 51 T HN 0.189 nan 8.240 nan 0.000 0.469 52 W N 3.082 124.368 121.300 -0.024 0.000 2.397 52 W HA 0.307 4.968 4.660 0.000 0.000 0.327 52 W C 0.660 177.169 176.519 -0.017 0.000 1.421 52 W CA -0.935 56.389 57.345 -0.035 0.000 1.288 52 W CB -0.297 29.149 29.460 -0.024 0.000 1.312 52 W HN 0.513 nan 8.180 nan 0.000 0.559 53 L N 5.599 126.924 121.223 0.170 0.000 2.557 53 L HA -0.127 4.214 4.340 0.001 0.000 0.308 53 L C -1.601 175.336 176.870 0.112 0.000 1.283 53 L CA -1.186 53.714 54.840 0.099 0.000 0.847 53 L CB -0.398 41.697 42.059 0.059 0.000 1.088 53 L HN 0.165 nan 8.230 nan 0.000 0.537 54 P HA 0.137 nan 4.420 nan 0.000 0.267 54 P C -0.859 176.448 177.300 0.012 0.000 1.209 54 P CA 0.228 63.355 63.100 0.046 0.000 0.763 54 P CB 0.982 32.694 31.700 0.021 0.000 0.816 55 V N 2.830 122.756 119.914 0.020 0.000 2.932 55 V HA 0.628 4.748 4.120 0.001 0.000 0.307 55 V C -0.700 175.285 176.094 -0.181 0.000 1.147 55 V CA -0.265 61.982 62.300 -0.089 0.000 0.951 55 V CB 2.346 34.110 31.823 -0.098 0.000 1.031 55 V HN 0.536 nan 8.190 nan 0.000 0.426 56 S N 2.328 117.820 115.700 -0.346 0.000 2.806 56 S HA 0.647 5.117 4.470 0.001 0.000 0.315 56 S C -0.396 173.740 174.600 -0.774 0.000 1.127 56 S CA 0.205 58.121 58.200 -0.475 0.000 0.918 56 S CB 1.907 64.966 63.200 -0.234 0.000 1.240 56 S HN 1.041 nan 8.310 nan 0.000 0.552 57 D N -0.727 119.280 120.400 -0.655 0.000 2.513 57 D HA 0.192 4.833 4.640 0.001 0.000 0.222 57 D C 0.089 176.161 176.300 -0.380 0.000 1.210 57 D CA -0.142 53.507 54.000 -0.585 0.000 0.825 57 D CB -0.157 40.303 40.800 -0.567 0.000 1.037 57 D HN 0.357 nan 8.370 nan 0.000 0.506 58 D N 0.949 121.152 120.400 -0.328 0.000 2.392 58 D HA 0.005 4.646 4.640 0.001 0.000 0.228 58 D C 1.500 177.567 176.300 -0.388 0.000 1.003 58 D CA 0.582 54.376 54.000 -0.345 0.000 0.917 58 D CB 0.296 40.952 40.800 -0.240 0.000 0.890 58 D HN 0.424 nan 8.370 nan 0.000 0.532 59 A N -0.339 122.319 122.820 -0.271 0.000 2.251 59 A HA 0.087 4.408 4.320 0.001 0.000 0.209 59 A C 0.806 178.271 177.584 -0.198 0.000 1.187 59 A CA -0.121 51.791 52.037 -0.208 0.000 0.823 59 A CB 0.168 19.115 19.000 -0.088 0.000 0.846 59 A HN 0.195 nan 8.150 nan 0.000 0.486 60 c N 0.525 118.967 118.600 -0.263 0.000 2.293 60 c HA 0.641 5.212 4.570 0.001 0.000 0.323 60 c C -0.691 173.220 174.090 -0.298 0.000 1.240 60 c CA -0.987 55.248 56.329 -0.157 0.000 1.497 60 c CB -1.234 41.225 42.510 -0.085 0.000 2.171 60 c HN 0.502 nan 8.230 nan 0.000 0.465 61 Y N 1.138 121.176 120.300 -0.436 0.000 2.403 61 Y HA 0.508 5.058 4.550 0.001 0.000 0.323 61 Y C 0.796 176.563 175.900 -0.221 0.000 1.226 61 Y CA -0.696 57.142 58.100 -0.438 0.000 1.235 61 Y CB 0.595 38.596 38.460 -0.765 0.000 1.248 61 Y HN 0.546 nan 8.280 nan 0.000 0.489 62 R N 1.986 122.493 120.500 0.011 0.000 2.389 62 R HA 0.082 4.422 4.340 0.001 0.000 0.295 62 R C -0.215 176.173 176.300 0.147 0.000 1.075 62 R CA -0.536 55.400 56.100 -0.273 0.000 1.005 62 R CB 0.442 30.349 30.300 -0.656 0.000 0.987 62 R HN 0.598 nan 8.270 nan 0.000 0.452 63 E N 1.759 122.120 120.200 0.268 0.000 2.459 63 E HA -0.045 4.306 4.350 0.001 0.000 0.264 63 E C -0.381 176.288 176.600 0.114 0.000 1.055 63 E CA 0.688 57.234 56.400 0.243 0.000 0.957 63 E CB 0.871 30.681 29.700 0.183 0.000 0.952 63 E HN 0.735 nan 8.360 nan 0.000 0.448 64 T N -1.422 113.123 114.554 -0.016 0.000 2.908 64 T HA 0.469 4.819 4.350 0.001 0.000 0.290 64 T C 0.267 174.872 174.700 -0.158 0.000 1.034 64 T CA -0.912 61.154 62.100 -0.057 0.000 1.010 64 T CB 0.923 69.754 68.868 -0.062 0.000 1.068 64 T HN 0.393 nan 8.240 nan 0.000 0.481 65 c N 2.623 121.093 118.600 -0.216 0.000 2.580 65 c HA 0.540 5.110 4.570 0.001 0.000 0.371 65 c C -1.891 172.123 174.090 -0.127 0.000 1.308 65 c CA -0.772 55.303 56.329 -0.423 0.000 2.428 65 c CB 0.001 41.691 42.510 -1.366 0.000 2.529 65 c HN 0.735 nan 8.230 nan 0.000 0.657 66 P HA 0.109 nan 4.420 nan 0.000 0.272 66 P C -1.092 176.445 177.300 0.396 0.000 1.223 66 P CA -0.045 63.133 63.100 0.130 0.000 0.784 66 P CB 0.163 32.010 31.700 0.244 0.000 0.923 67 Y N 1.131 121.537 120.300 0.177 0.000 2.620 67 Y HA 0.140 4.691 4.550 0.001 0.000 0.330 67 Y C 0.887 176.970 175.900 0.306 0.000 1.186 67 Y CA 0.809 58.994 58.100 0.142 0.000 1.467 67 Y CB -0.243 38.186 38.460 -0.053 0.000 1.262 67 Y HN 0.133 nan 8.280 nan 0.000 0.550 68 I N 4.979 125.879 120.570 0.550 0.000 2.418 68 I HA 0.380 4.550 4.170 0.001 0.000 0.287 68 I C -0.157 176.088 176.117 0.212 0.000 1.008 68 I CA -0.795 60.668 61.300 0.271 0.000 1.104 68 I CB 1.520 39.566 38.000 0.076 0.000 1.264 68 I HN 0.492 nan 8.210 nan 0.000 0.438 69 R N 3.903 124.492 120.500 0.148 0.000 2.536 69 R HA 0.252 4.592 4.340 0.001 0.000 0.279 69 R C -0.699 175.656 176.300 0.092 0.000 1.001 69 R CA -0.893 55.265 56.100 0.096 0.000 1.027 69 R CB 0.876 31.212 30.300 0.059 0.000 1.096 69 R HN 0.464 nan 8.270 nan 0.000 0.502 70 D N 3.812 124.246 120.400 0.057 0.000 2.662 70 D HA -0.034 4.606 4.640 0.001 0.000 0.233 70 D C -1.996 174.338 176.300 0.056 0.000 1.129 70 D CA -0.241 53.790 54.000 0.052 0.000 0.851 70 D CB 0.309 41.115 40.800 0.009 0.000 1.152 70 D HN 0.171 nan 8.370 nan 0.000 0.507 71 P HA -0.035 nan 4.420 nan 0.000 0.271 71 P C 0.078 177.368 177.300 -0.017 0.000 1.233 71 P CA -0.609 62.509 63.100 0.030 0.000 0.795 71 P CB 0.507 32.223 31.700 0.027 0.000 0.936 72 L N 2.824 124.024 121.223 -0.038 0.000 2.418 72 L HA 0.153 4.493 4.340 0.001 0.000 0.274 72 L C 0.411 177.187 176.870 -0.157 0.000 1.135 72 L CA 0.582 55.381 54.840 -0.068 0.000 0.870 72 L CB -1.133 40.902 42.059 -0.040 0.000 1.154 72 L HN 0.385 nan 8.230 nan 0.000 0.462 73 N N 3.159 121.726 118.700 -0.222 0.000 2.783 73 N HA -0.152 4.589 4.740 0.001 0.000 0.247 73 N C -0.114 175.176 175.510 -0.367 0.000 1.089 73 N CA 0.950 53.727 53.050 -0.455 0.000 0.690 73 N CB -1.284 36.597 38.487 -1.011 0.000 0.991 73 N HN 0.925 nan 8.380 nan 0.000 0.552 74 G N -0.822 107.878 108.800 -0.167 0.000 2.554 74 G HA2 0.586 4.546 3.960 0.001 0.000 0.306 74 G HA3 0.586 4.546 3.960 0.001 0.000 0.306 74 G C -1.809 173.080 174.900 -0.019 0.000 1.320 74 G CA -0.540 44.516 45.100 -0.072 0.000 0.800 74 G HN 0.066 nan 8.290 nan 0.000 0.481 75 Q N -0.707 119.106 119.800 0.022 0.000 2.323 75 Q HA 0.623 4.963 4.340 0.001 0.000 0.271 75 Q C -0.719 175.271 176.000 -0.015 0.000 1.048 75 Q CA -0.797 55.005 55.803 -0.001 0.000 0.792 75 Q CB 2.400 31.123 28.738 -0.026 0.000 1.280 75 Q HN 0.882 nan 8.270 nan 0.000 0.441 76 A N 2.185 124.958 122.820 -0.077 0.000 2.260 76 A HA 0.646 4.967 4.320 0.001 0.000 0.308 76 A C -0.550 176.857 177.584 -0.296 0.000 1.254 76 A CA -0.507 51.322 52.037 -0.347 0.000 0.874 76 A CB 0.482 19.343 19.000 -0.231 0.000 1.153 76 A HN 0.500 nan 8.150 nan 0.000 0.527 77 V N 0.678 120.360 119.914 -0.387 0.000 2.483 77 V HA 0.627 4.748 4.120 0.001 0.000 0.297 77 V C -3.115 172.786 176.094 -0.322 0.000 1.027 77 V CA -2.608 59.538 62.300 -0.257 0.000 0.855 77 V CB 1.709 33.431 31.823 -0.168 0.000 0.995 77 V HN 0.571 nan 8.190 nan 0.000 0.424 78 P HA 0.273 nan 4.420 nan 0.000 0.267 78 P C 1.093 178.215 177.300 -0.297 0.000 1.328 78 P CA 0.576 63.493 63.100 -0.305 0.000 0.990 78 P CB 1.018 32.570 31.700 -0.247 0.000 1.168 79 A N 4.690 127.257 122.820 -0.422 0.000 1.909 79 A HA -0.281 4.039 4.320 0.001 0.000 0.221 79 A C 1.188 178.608 177.584 -0.273 0.000 1.223 79 A CA 2.208 53.935 52.037 -0.517 0.000 0.658 79 A CB -1.201 17.282 19.000 -0.862 0.000 0.831 79 A HN 0.527 nan 8.150 nan 0.000 0.462 80 N N -0.740 117.832 118.700 -0.213 0.000 2.376 80 N HA 0.418 5.158 4.740 0.001 0.000 0.249 80 N C 0.617 175.968 175.510 -0.265 0.000 1.140 80 N CA 0.597 53.526 53.050 -0.202 0.000 0.870 80 N CB 0.375 38.765 38.487 -0.162 0.000 1.124 80 N HN 0.642 nan 8.380 nan 0.000 0.505 81 G N 0.511 109.188 108.800 -0.205 0.000 2.421 81 G HA2 -0.270 3.690 3.960 0.001 0.000 0.300 81 G HA3 -0.270 3.690 3.960 0.001 0.000 0.300 81 G C 0.015 174.818 174.900 -0.162 0.000 0.974 81 G CA 1.228 46.237 45.100 -0.153 0.000 1.062 81 G HN 0.526 nan 8.290 nan 0.000 0.514 82 T N -2.425 112.008 114.554 -0.201 0.000 2.827 82 T HA 0.496 4.846 4.350 0.001 0.000 0.328 82 T C 0.126 174.771 174.700 -0.092 0.000 1.598 82 T CA -0.424 61.587 62.100 -0.149 0.000 1.043 82 T CB 0.892 69.500 68.868 -0.434 0.000 1.447 82 T HN 0.209 nan 8.240 nan 0.000 0.491 83 Y N 0.824 121.114 120.300 -0.016 0.000 2.444 83 Y HA 0.414 4.964 4.550 0.001 0.000 0.249 83 Y C 1.292 177.159 175.900 -0.054 0.000 1.134 83 Y CA -0.327 57.782 58.100 0.015 0.000 1.261 83 Y CB 0.499 38.955 38.460 -0.007 0.000 1.143 83 Y HN 0.594 nan 8.280 nan 0.000 0.523 84 E N 1.027 121.293 120.200 0.111 0.000 2.436 84 E HA 0.005 4.355 4.350 0.001 0.000 0.262 84 E C -0.330 176.312 176.600 0.070 0.000 1.063 84 E CA -0.291 56.129 56.400 0.033 0.000 0.944 84 E CB 0.296 29.993 29.700 -0.004 0.000 0.950 84 E HN 0.157 nan 8.360 nan 0.000 0.444 85 F N -0.055 119.899 119.950 0.008 0.000 2.518 85 F HA 0.389 4.916 4.527 0.001 0.000 0.359 85 F C 1.294 176.998 175.800 -0.160 0.000 1.118 85 F CA -0.172 57.777 58.000 -0.085 0.000 1.287 85 F CB 0.199 39.121 39.000 -0.129 0.000 1.132 85 F HN 0.520 nan 8.300 nan 0.000 0.587 86 G N 1.055 109.905 108.800 0.084 0.000 2.179 86 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 86 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 86 G C -0.497 174.123 174.900 -0.467 0.000 0.990 86 G CA -0.014 44.969 45.100 -0.195 0.000 0.646 86 G HN 0.835 nan 8.290 nan 0.000 0.517 87 Y N -0.164 120.187 120.300 0.086 0.000 2.753 87 Y HA 0.780 5.331 4.550 0.001 0.000 0.324 87 Y C 0.672 176.625 175.900 0.088 0.000 1.147 87 Y CA -0.898 57.234 58.100 0.052 0.000 1.173 87 Y CB 0.965 39.414 38.460 -0.018 0.000 1.361 87 Y HN 0.220 nan 8.280 nan 0.000 0.545 88 Q N 0.441 120.363 119.800 0.204 0.000 2.484 88 Q HA 0.645 4.986 4.340 0.001 0.000 0.285 88 Q C -1.679 174.308 176.000 -0.021 0.000 1.097 88 Q CA -1.312 54.539 55.803 0.080 0.000 0.802 88 Q CB 3.149 31.866 28.738 -0.035 0.000 1.444 88 Q HN 0.518 nan 8.270 nan 0.000 0.429 89 M N 0.920 120.509 119.600 -0.019 0.000 2.321 89 M HA 0.375 4.855 4.480 0.001 0.000 0.315 89 M C -1.906 174.285 176.300 -0.181 0.000 1.052 89 M CA -0.019 55.119 55.300 -0.269 0.000 0.936 89 M CB 1.430 33.693 32.600 -0.562 0.000 1.639 89 M HN 0.617 nan 8.290 nan 0.000 0.433 90 H N 3.880 122.625 119.070 -0.541 0.000 2.492 90 H HA 0.596 5.153 4.556 0.001 0.000 0.345 90 H C -1.508 173.412 175.328 -0.679 0.000 1.136 90 H CA -0.715 55.076 56.048 -0.427 0.000 1.202 90 H CB 1.493 31.122 29.762 -0.223 0.000 1.524 90 H HN 0.567 nan 8.280 nan 0.000 0.506 91 F N 2.890 122.829 119.950 -0.018 0.000 2.507 91 F HA 0.438 4.965 4.527 0.001 0.000 0.325 91 F C -0.184 175.596 175.800 -0.034 0.000 1.116 91 F CA -0.816 57.158 58.000 -0.044 0.000 0.930 91 F CB 1.338 40.294 39.000 -0.073 0.000 1.146 91 F HN 0.263 nan 8.300 nan 0.000 0.447 92 I N 1.626 122.269 120.570 0.123 0.000 2.499 92 I HA 0.428 4.598 4.170 0.001 0.000 0.288 92 I C -0.998 175.162 176.117 0.070 0.000 1.048 92 I CA -0.612 60.733 61.300 0.075 0.000 1.062 92 I CB 1.558 39.579 38.000 0.035 0.000 1.238 92 I HN 0.436 nan 8.210 nan 0.000 0.426 93 c N 4.498 123.144 118.600 0.076 0.000 2.463 93 c HA 0.321 4.892 4.570 0.001 0.000 0.380 93 c C 0.930 175.049 174.090 0.050 0.000 1.264 93 c CA -0.207 56.158 56.329 0.060 0.000 2.161 93 c CB -0.044 42.540 42.510 0.124 0.000 2.515 93 c HN 0.727 nan 8.230 nan 0.000 0.565 94 N N 1.334 120.022 118.700 -0.021 0.000 2.267 94 N HA -0.022 4.719 4.740 0.001 0.000 0.226 94 N C 1.179 176.768 175.510 0.132 0.000 1.314 94 N CA 0.096 53.150 53.050 0.007 0.000 0.887 94 N CB 0.217 38.642 38.487 -0.103 0.000 1.120 94 N HN 0.774 nan 8.380 nan 0.000 0.440 95 E N -0.224 120.044 120.200 0.114 0.000 2.171 95 E HA -0.153 4.197 4.350 0.001 0.000 0.197 95 E C 1.186 177.852 176.600 0.109 0.000 0.997 95 E CA 1.414 57.870 56.400 0.093 0.000 0.810 95 E CB -0.244 29.491 29.700 0.060 0.000 0.738 95 E HN 0.728 nan 8.360 nan 0.000 0.467 96 G N -1.286 107.647 108.800 0.221 0.000 3.088 96 G HA2 0.072 4.032 3.960 0.001 0.000 0.217 96 G HA3 0.072 4.032 3.960 0.001 0.000 0.217 96 G C -0.459 174.297 174.900 -0.240 0.000 1.159 96 G CA -0.151 44.947 45.100 -0.002 0.000 0.760 96 G HN 0.063 nan 8.290 nan 0.000 0.550 97 Y N -0.548 119.684 120.300 -0.114 0.000 2.633 97 Y HA 0.604 5.155 4.550 0.001 0.000 0.339 97 Y C -0.311 175.556 175.900 -0.055 0.000 1.045 97 Y CA -2.403 55.608 58.100 -0.148 0.000 1.098 97 Y CB 1.126 39.566 38.460 -0.033 0.000 1.296 97 Y HN 0.181 nan 8.280 nan 0.000 0.494 98 Y N -0.369 120.025 120.300 0.157 0.000 2.499 98 Y HA 0.720 5.271 4.550 0.001 0.000 0.347 98 Y C -0.913 175.028 175.900 0.069 0.000 0.987 98 Y CA -1.893 56.257 58.100 0.084 0.000 1.044 98 Y CB 1.331 39.816 38.460 0.041 0.000 1.245 98 Y HN 0.483 nan 8.280 nan 0.000 0.461 99 L N 3.314 124.667 121.223 0.218 0.000 2.490 99 L HA 0.126 4.466 4.340 0.001 0.000 0.274 99 L C -0.247 176.619 176.870 -0.007 0.000 1.201 99 L CA 0.262 55.154 54.840 0.087 0.000 0.869 99 L CB 0.590 42.679 42.059 0.050 0.000 1.123 99 L HN 0.772 nan 8.230 nan 0.000 0.484 100 I N 4.775 125.326 120.570 -0.032 0.000 3.158 100 I HA 0.593 4.763 4.170 0.001 0.000 0.344 100 I C 0.251 176.315 176.117 -0.089 0.000 1.459 100 I CA 0.569 61.818 61.300 -0.084 0.000 0.956 100 I CB -0.236 37.727 38.000 -0.061 0.000 1.793 100 I HN 0.698 nan 8.210 nan 0.000 0.522 101 G N 0.623 109.369 108.800 -0.089 0.000 2.593 101 G HA2 0.096 4.056 3.960 0.001 0.000 0.103 101 G HA3 0.096 4.056 3.960 0.001 0.000 0.103 101 G C -1.230 173.623 174.900 -0.079 0.000 1.103 101 G CA -0.655 44.389 45.100 -0.094 0.000 1.109 101 G HN -0.018 nan 8.290 nan 0.000 0.516 102 E N 0.988 121.127 120.200 -0.102 0.000 2.229 102 E HA 0.275 4.625 4.350 0.001 0.000 0.283 102 E C 0.776 177.352 176.600 -0.040 0.000 1.030 102 E CA -0.265 56.102 56.400 -0.054 0.000 0.836 102 E CB 2.056 31.738 29.700 -0.030 0.000 1.068 102 E HN 0.585 nan 8.360 nan 0.000 0.401 103 E N 2.269 122.473 120.200 0.007 0.000 2.047 103 E HA -0.045 4.305 4.350 0.001 0.000 0.191 103 E C 0.409 177.060 176.600 0.085 0.000 0.987 103 E CA 0.861 57.281 56.400 0.033 0.000 0.799 103 E CB 0.317 29.997 29.700 -0.032 0.000 0.752 103 E HN 0.458 nan 8.360 nan 0.000 0.449 104 I N 1.130 121.702 120.570 0.004 0.000 2.603 104 I HA 0.315 4.485 4.170 0.001 0.000 0.300 104 I C -0.496 175.589 176.117 -0.053 0.000 1.017 104 I CA -0.664 60.599 61.300 -0.061 0.000 1.098 104 I CB 1.829 39.663 38.000 -0.277 0.000 1.279 104 I HN -0.061 nan 8.210 nan 0.000 0.437 105 L N 4.835 126.011 121.223 -0.077 0.000 2.401 105 L HA 0.472 4.812 4.340 0.001 0.000 0.266 105 L C -1.569 175.316 176.870 0.026 0.000 0.991 105 L CA -0.836 54.047 54.840 0.070 0.000 0.818 105 L CB 2.156 44.304 42.059 0.148 0.000 1.321 105 L HN 0.425 nan 8.230 nan 0.000 0.413 106 Y N 0.932 121.464 120.300 0.386 0.000 2.342 106 Y HA 0.217 4.767 4.550 0.001 0.000 0.338 106 Y C 0.386 176.464 175.900 0.297 0.000 0.965 106 Y CA -0.586 57.710 58.100 0.327 0.000 1.159 106 Y CB 1.505 40.078 38.460 0.187 0.000 1.157 106 Y HN 0.490 nan 8.280 nan 0.000 0.486 107 c N 5.689 124.458 118.600 0.282 0.000 2.573 107 c HA 0.240 4.810 4.570 0.001 0.000 0.369 107 c C 0.163 174.274 174.090 0.036 0.000 1.205 107 c CA -0.234 56.014 56.329 -0.136 0.000 1.535 107 c CB -2.042 40.211 42.510 -0.428 0.000 2.159 107 c HN 0.820 nan 8.230 nan 0.000 0.558 108 E N 3.098 123.320 120.200 0.036 0.000 2.222 108 E HA 0.433 4.783 4.350 0.001 0.000 0.267 108 E C -0.888 175.667 176.600 -0.075 0.000 0.963 108 E CA -0.854 55.559 56.400 0.021 0.000 0.837 108 E CB 1.600 31.317 29.700 0.029 0.000 1.183 108 E HN 0.544 nan 8.360 nan 0.000 0.403 109 L N 2.346 123.446 121.223 -0.205 0.000 2.276 109 L HA 0.258 4.598 4.340 0.001 0.000 0.286 109 L C -1.044 175.687 176.870 -0.230 0.000 1.061 109 L CA -0.225 54.390 54.840 -0.375 0.000 0.807 109 L CB 0.356 41.881 42.059 -0.891 0.000 1.177 109 L HN 0.264 nan 8.230 nan 0.000 0.429 110 K N 5.081 125.381 120.400 -0.167 0.000 2.579 110 K HA 0.609 4.930 4.320 0.001 0.000 0.225 110 K C 0.422 176.966 176.600 -0.093 0.000 0.992 110 K CA 0.225 56.448 56.287 -0.107 0.000 1.018 110 K CB 0.983 33.444 32.500 -0.065 0.000 1.249 110 K HN 0.908 nan 8.250 nan 0.000 0.489 111 G N 2.134 110.877 108.800 -0.096 0.000 3.226 111 G HA2 -0.328 3.633 3.960 0.001 0.000 0.270 111 G HA3 -0.328 3.633 3.960 0.001 0.000 0.270 111 G C -0.005 174.849 174.900 -0.077 0.000 1.592 111 G CA 0.353 45.412 45.100 -0.067 0.000 1.055 111 G HN 0.712 nan 8.290 nan 0.000 0.582 112 S N -0.789 114.874 115.700 -0.061 0.000 2.941 112 S HA 0.662 5.132 4.470 0.001 0.000 0.248 112 S C -0.555 174.017 174.600 -0.047 0.000 0.962 112 S CA 0.470 58.644 58.200 -0.044 0.000 1.092 112 S CB 0.897 64.097 63.200 0.001 0.000 1.113 112 S HN 1.534 nan 8.310 nan 0.000 0.512 113 V N 1.213 121.080 119.914 -0.079 0.000 2.777 113 V HA 0.797 4.918 4.120 0.001 0.000 0.306 113 V C -0.186 175.851 176.094 -0.095 0.000 1.112 113 V CA -0.686 61.570 62.300 -0.073 0.000 0.917 113 V CB 1.738 33.525 31.823 -0.060 0.000 1.018 113 V HN 0.655 nan 8.190 nan 0.000 0.426 114 A N 6.568 129.342 122.820 -0.077 0.000 2.320 114 A HA 0.893 5.213 4.320 0.001 0.000 0.287 114 A C -0.390 177.097 177.584 -0.162 0.000 1.181 114 A CA -0.258 51.730 52.037 -0.081 0.000 0.831 114 A CB 0.095 19.099 19.000 0.006 0.000 1.102 114 A HN 1.044 nan 8.150 nan 0.000 0.513 115 I N -1.904 118.567 120.570 -0.165 0.000 2.686 115 I HA 0.542 4.712 4.170 0.001 0.000 0.295 115 I C -0.908 175.139 176.117 -0.116 0.000 1.114 115 I CA -1.199 60.008 61.300 -0.156 0.000 1.038 115 I CB 1.435 39.414 38.000 -0.034 0.000 1.238 115 I HN 0.727 nan 8.210 nan 0.000 0.420 116 W N 2.798 124.159 121.300 0.102 0.000 2.170 116 W HA 0.177 4.838 4.660 0.001 0.000 0.342 116 W C 1.734 178.327 176.519 0.123 0.000 1.294 116 W CA -0.107 57.312 57.345 0.124 0.000 1.246 116 W CB 0.729 30.264 29.460 0.124 0.000 1.156 116 W HN 0.745 nan 8.180 nan 0.000 0.572 117 S N 1.500 117.477 115.700 0.462 0.000 2.727 117 S HA 0.361 4.831 4.470 0.001 0.000 0.226 117 S C 0.629 175.385 174.600 0.260 0.000 0.963 117 S CA 0.245 58.645 58.200 0.332 0.000 0.950 117 S CB -0.539 62.931 63.200 0.451 0.000 0.779 117 S HN 0.828 nan 8.310 nan 0.000 0.532 118 G N 0.024 108.982 108.800 0.263 0.000 2.452 118 G HA2 0.329 4.290 3.960 0.001 0.000 0.224 118 G HA3 0.329 4.290 3.960 0.001 0.000 0.224 118 G C -1.953 173.016 174.900 0.116 0.000 1.208 118 G CA -1.005 44.189 45.100 0.156 0.000 0.946 118 G HN 0.259 nan 8.290 nan 0.000 0.481 119 K N 0.750 121.160 120.400 0.017 0.000 2.328 119 K HA 0.587 4.907 4.320 0.001 0.000 0.246 119 K C -2.651 173.823 176.600 -0.210 0.000 0.955 119 K CA -1.589 54.662 56.287 -0.060 0.000 0.817 119 K CB 2.371 34.846 32.500 -0.041 0.000 1.208 119 K HN 0.208 nan 8.250 nan 0.000 0.432 120 P HA 0.051 nan 4.420 nan 0.000 0.267 120 P C -2.377 174.604 177.300 -0.531 0.000 1.200 120 P CA -0.731 61.992 63.100 -0.629 0.000 0.772 120 P CB 0.017 31.468 31.700 -0.416 0.000 0.855 121 P HA 0.453 nan 4.420 nan 0.000 0.297 121 P C -0.804 176.344 177.300 -0.253 0.000 1.307 121 P CA -0.137 62.735 63.100 -0.381 0.000 0.773 121 P CB 0.874 32.362 31.700 -0.353 0.000 1.265 122 I N -1.523 118.971 120.570 -0.126 0.000 3.074 122 I HA 0.299 4.470 4.170 0.001 0.000 0.310 122 I C -0.619 175.510 176.117 0.020 0.000 1.153 122 I CA -0.553 60.716 61.300 -0.052 0.000 0.993 122 I CB 1.667 39.651 38.000 -0.028 0.000 1.237 122 I HN 0.316 nan 8.210 nan 0.000 0.443 123 c N 1.993 120.627 118.600 0.056 0.000 2.322 123 c HA 0.707 5.278 4.570 0.001 0.000 0.324 123 c C -0.025 174.242 174.090 0.296 0.000 1.284 123 c CA -0.482 55.944 56.329 0.162 0.000 1.606 123 c CB 0.371 42.893 42.510 0.020 0.000 2.251 123 c HN 0.740 nan 8.230 nan 0.000 0.502 124 E N 2.236 122.694 120.200 0.431 0.000 2.171 124 E HA 0.290 4.640 4.350 0.001 0.000 0.271 124 E C -0.378 176.337 176.600 0.191 0.000 0.916 124 E CA -0.427 56.218 56.400 0.409 0.000 0.774 124 E CB 0.664 30.661 29.700 0.495 0.000 1.128 124 E HN 0.367 nan 8.360 nan 0.000 0.403 125 K N 3.150 123.519 120.400 -0.051 0.000 2.491 125 K HA 0.021 4.341 4.320 0.001 0.000 0.279 125 K C 0.144 176.398 176.600 -0.578 0.000 1.026 125 K CA 0.198 56.155 56.287 -0.549 0.000 1.070 125 K CB -0.016 32.264 32.500 -0.366 0.000 0.887 125 K HN 0.533 nan 8.250 nan 0.000 0.481 126 V N 0.000 119.451 119.914 -0.771 0.000 2.409 126 V HA 0.000 4.120 4.120 0.001 0.000 0.244 126 V CA 0.000 61.849 62.300 -0.751 0.000 1.235 126 V CB 0.000 31.471 31.823 -0.587 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556