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 1gwy_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALAGTIIAGA SLTFQVLDKV LEELGKVSRK IAVGIDNESG GTWTALNAYF DATA SEQUENCE RSGTTDVILP EFVPNTKALL YSGRKDTGPV ATGAVAAFAY YMSSGNTLGV DATA SEQUENCE MFSVPFDYNW YSNWWDVKIY SGKRRADQGM YEDLYYGNPY RGDNGWHEKN DATA SEQUENCE LGYGLRMKGI MTSAGEAKMQ IKISR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 L N -0.037 121.189 121.223 0.005 0.000 2.347 2 L HA 0.417 4.731 4.340 -0.044 0.000 0.196 2 L C 1.604 178.488 176.870 0.023 0.000 1.072 2 L CA 0.946 55.794 54.840 0.012 0.000 0.817 2 L CB -0.364 41.697 42.059 0.002 0.000 1.029 2 L HN 0.876 nan 8.230 nan 0.000 0.478 3 A N 0.295 123.120 122.820 0.010 0.000 2.511 3 A HA 0.390 4.684 4.320 -0.044 0.000 0.242 3 A C 1.203 178.825 177.584 0.063 0.000 1.069 3 A CA 0.773 52.825 52.037 0.026 0.000 0.763 3 A CB -0.286 18.692 19.000 -0.036 0.000 1.001 3 A HN 0.664 nan 8.150 nan 0.000 0.498 4 G N 1.261 110.138 108.800 0.128 0.000 2.176 4 G HA2 -0.089 3.844 3.960 -0.044 0.000 0.232 4 G HA3 -0.089 3.844 3.960 -0.044 0.000 0.232 4 G C 0.447 175.410 174.900 0.106 0.000 0.986 4 G CA 0.971 46.153 45.100 0.137 0.000 0.643 4 G HN 2.188 nan 8.290 nan 0.000 0.522 5 T N -1.662 112.946 114.554 0.091 0.000 2.910 5 T HA 0.832 5.156 4.350 -0.044 0.000 0.287 5 T C -0.292 174.456 174.700 0.079 0.000 1.050 5 T CA -1.029 61.118 62.100 0.078 0.000 1.011 5 T CB 2.537 71.439 68.868 0.056 0.000 1.195 5 T HN 0.388 nan 8.240 nan 0.000 0.540 6 I N 1.746 122.357 120.570 0.069 0.000 2.603 6 I HA 0.604 4.748 4.170 -0.044 0.000 0.300 6 I C 0.069 176.208 176.117 0.037 0.000 1.017 6 I CA -1.305 60.028 61.300 0.055 0.000 1.098 6 I CB 1.465 39.501 38.000 0.059 0.000 1.279 6 I HN 0.910 nan 8.210 nan 0.000 0.437 7 I N 0.842 121.427 120.570 0.025 0.000 3.264 7 I HA 0.834 4.978 4.170 -0.044 0.000 0.315 7 I C 0.004 176.124 176.117 0.005 0.000 1.154 7 I CA -1.265 60.046 61.300 0.018 0.000 0.962 7 I CB 1.992 40.006 38.000 0.024 0.000 1.265 7 I HN 0.510 nan 8.210 nan 0.000 0.463 8 A N 1.536 124.358 122.820 0.004 0.000 2.520 8 A HA 0.439 4.732 4.320 -0.044 0.000 0.245 8 A C 1.330 178.913 177.584 -0.001 0.000 1.072 8 A CA 0.409 52.443 52.037 -0.005 0.000 0.761 8 A CB -0.041 18.958 19.000 -0.002 0.000 1.004 8 A HN 1.121 nan 8.150 nan 0.000 0.499 9 G N 1.991 110.782 108.800 -0.015 0.000 2.469 9 G HA2 -0.073 3.861 3.960 -0.044 0.000 0.220 9 G HA3 -0.073 3.861 3.960 -0.044 0.000 0.220 9 G C 1.490 176.398 174.900 0.015 0.000 1.136 9 G CA 1.326 46.424 45.100 -0.004 0.000 0.759 9 G HN 1.299 nan 8.290 nan 0.000 0.562 10 A N 0.860 123.684 122.820 0.006 0.000 2.121 10 A HA 0.088 4.382 4.320 -0.044 0.000 0.218 10 A C 2.529 180.124 177.584 0.020 0.000 1.154 10 A CA 2.127 54.170 52.037 0.010 0.000 0.679 10 A CB -0.363 18.637 19.000 0.001 0.000 0.795 10 A HN 0.755 nan 8.150 nan 0.000 0.458 11 S N -1.296 114.418 115.700 0.023 0.000 2.556 11 S HA 0.263 4.707 4.470 -0.044 0.000 0.216 11 S C 0.361 174.990 174.600 0.047 0.000 0.970 11 S CA -0.327 57.891 58.200 0.030 0.000 0.912 11 S CB -0.478 62.736 63.200 0.023 0.000 0.790 11 S HN 0.306 nan 8.310 nan 0.000 0.504 12 L N 4.146 125.404 121.223 0.059 0.000 2.418 12 L HA 0.484 4.798 4.340 -0.044 0.000 0.274 12 L C 0.061 177.005 176.870 0.123 0.000 1.135 12 L CA 0.856 55.747 54.840 0.084 0.000 0.870 12 L CB 0.192 42.307 42.059 0.093 0.000 1.154 12 L HN 0.495 nan 8.230 nan 0.000 0.462 13 T N 0.959 115.596 114.554 0.139 0.000 2.812 13 T HA 0.379 4.702 4.350 -0.044 0.000 0.294 13 T C 0.754 175.625 174.700 0.285 0.000 1.159 13 T CA -0.546 61.677 62.100 0.205 0.000 1.008 13 T CB 0.408 69.359 68.868 0.138 0.000 1.289 13 T HN 0.195 nan 8.240 nan 0.000 0.514 14 F N 0.638 120.611 119.950 0.038 0.000 2.293 14 F HA 0.087 4.583 4.527 -0.052 0.000 0.300 14 F C 2.777 178.578 175.800 0.002 0.000 1.086 14 F CA 1.063 59.070 58.000 0.013 0.000 1.375 14 F CB -0.503 38.508 39.000 0.018 0.000 1.045 14 F HN 0.760 nan 8.300 nan 0.000 0.516 15 Q N 0.111 120.017 119.800 0.177 0.000 2.046 15 Q HA -0.151 4.162 4.340 -0.044 0.000 0.200 15 Q C 2.225 178.250 176.000 0.042 0.000 0.975 15 Q CA 1.916 57.770 55.803 0.086 0.000 0.836 15 Q CB -0.216 28.564 28.738 0.071 0.000 0.896 15 Q HN 0.238 nan 8.270 nan 0.000 0.428 16 V N 1.380 121.323 119.914 0.049 0.000 2.287 16 V HA -0.294 3.799 4.120 -0.044 0.000 0.248 16 V C 2.419 178.504 176.094 -0.014 0.000 1.053 16 V CA 1.674 63.987 62.300 0.022 0.000 1.027 16 V CB -0.534 31.311 31.823 0.037 0.000 0.646 16 V HN 0.406 nan 8.190 nan 0.000 0.447 17 L N -0.310 120.887 121.223 -0.044 0.000 2.141 17 L HA -0.174 4.139 4.340 -0.044 0.000 0.209 17 L C 2.394 179.183 176.870 -0.135 0.000 1.094 17 L CA 1.663 56.430 54.840 -0.121 0.000 0.763 17 L CB -0.624 41.289 42.059 -0.243 0.000 0.908 17 L HN 0.434 nan 8.230 nan 0.000 0.437 18 D N 0.401 120.735 120.400 -0.110 0.000 2.183 18 D HA -0.153 4.460 4.640 -0.044 0.000 0.203 18 D C 1.966 178.231 176.300 -0.058 0.000 0.969 18 D CA 0.920 54.866 54.000 -0.090 0.000 0.842 18 D CB 0.298 41.067 40.800 -0.051 0.000 0.957 18 D HN 0.309 nan 8.370 nan 0.000 0.484 19 K N 0.127 120.504 120.400 -0.039 0.000 2.211 19 K HA -0.050 4.243 4.320 -0.044 0.000 0.203 19 K C 2.131 178.708 176.600 -0.038 0.000 1.050 19 K CA 0.324 56.594 56.287 -0.028 0.000 0.945 19 K CB 0.316 32.808 32.500 -0.013 0.000 0.732 19 K HN 0.029 nan 8.250 nan 0.000 0.451 20 V N 1.735 121.618 119.914 -0.052 0.000 2.427 20 V HA -0.198 3.895 4.120 -0.044 0.000 0.248 20 V C 2.124 178.173 176.094 -0.075 0.000 1.051 20 V CA 1.391 63.655 62.300 -0.060 0.000 1.048 20 V CB -0.316 31.465 31.823 -0.069 0.000 0.666 20 V HN 0.275 nan 8.190 nan 0.000 0.456 21 L N -0.242 120.930 121.223 -0.085 0.000 2.056 21 L HA -0.189 4.124 4.340 -0.044 0.000 0.207 21 L C 2.599 179.434 176.870 -0.060 0.000 1.078 21 L CA 1.821 56.610 54.840 -0.084 0.000 0.749 21 L CB -0.504 41.500 42.059 -0.092 0.000 0.901 21 L HN 0.408 nan 8.230 nan 0.000 0.433 22 E N 0.656 120.827 120.200 -0.049 0.000 2.110 22 E HA -0.266 4.057 4.350 -0.044 0.000 0.193 22 E C 1.880 178.460 176.600 -0.034 0.000 0.988 22 E CA 1.513 57.892 56.400 -0.035 0.000 0.804 22 E CB 0.092 29.776 29.700 -0.027 0.000 0.745 22 E HN 0.642 nan 8.360 nan 0.000 0.458 23 E N 0.218 120.396 120.200 -0.038 0.000 2.409 23 E HA -0.150 4.173 4.350 -0.044 0.000 0.198 23 E C 1.944 178.518 176.600 -0.043 0.000 1.024 23 E CA 0.421 56.800 56.400 -0.036 0.000 0.861 23 E CB -0.204 29.476 29.700 -0.034 0.000 0.788 23 E HN 0.335 nan 8.360 nan 0.000 0.521 24 L N 0.762 121.954 121.223 -0.051 0.000 2.478 24 L HA 0.093 4.407 4.340 -0.044 0.000 0.223 24 L C 1.360 178.205 176.870 -0.041 0.000 1.140 24 L CA 0.474 55.281 54.840 -0.055 0.000 0.842 24 L CB -0.680 41.340 42.059 -0.064 0.000 0.953 24 L HN 0.443 nan 8.230 nan 0.000 0.452 25 G N 0.617 109.397 108.800 -0.033 0.000 2.562 25 G HA2 -0.355 3.578 3.960 -0.044 0.000 0.250 25 G HA3 -0.355 3.578 3.960 -0.044 0.000 0.250 25 G C -0.004 174.885 174.900 -0.018 0.000 1.269 25 G CA -0.086 45.000 45.100 -0.024 0.000 0.919 25 G HN 0.210 nan 8.290 nan 0.000 0.574 26 K N 0.075 120.467 120.400 -0.013 0.000 2.171 26 K HA 0.497 4.791 4.320 -0.044 0.000 0.274 26 K C -0.715 175.885 176.600 0.000 0.000 1.110 26 K CA -0.022 56.262 56.287 -0.005 0.000 0.952 26 K CB 0.161 32.660 32.500 -0.001 0.000 1.309 26 K HN 1.181 nan 8.250 nan 0.000 0.414 27 V N 3.878 123.795 119.914 0.004 0.000 2.697 27 V HA 0.062 4.156 4.120 -0.044 0.000 0.300 27 V C 0.767 176.880 176.094 0.030 0.000 1.115 27 V CA -0.212 62.098 62.300 0.017 0.000 0.912 27 V CB 1.859 33.684 31.823 0.004 0.000 1.024 27 V HN 0.828 nan 8.190 nan 0.000 0.431 28 S N 6.232 121.966 115.700 0.056 0.000 2.419 28 S HA 0.105 4.548 4.470 -0.044 0.000 0.235 28 S C 0.794 175.435 174.600 0.067 0.000 1.019 28 S CA 0.631 58.870 58.200 0.064 0.000 0.982 28 S CB -0.072 63.184 63.200 0.094 0.000 0.789 28 S HN 0.689 nan 8.310 nan 0.000 0.490 29 R N 1.731 122.280 120.500 0.081 0.000 2.502 29 R HA 0.571 4.885 4.340 -0.044 0.000 0.300 29 R C -0.719 175.617 176.300 0.060 0.000 0.984 29 R CA -0.347 55.805 56.100 0.086 0.000 0.882 29 R CB 1.840 32.217 30.300 0.127 0.000 1.180 29 R HN 0.685 nan 8.270 nan 0.000 0.444 30 K N 1.502 121.921 120.400 0.032 0.000 2.571 30 K HA 0.606 4.900 4.320 -0.044 0.000 0.289 30 K C -1.158 175.402 176.600 -0.066 0.000 1.028 30 K CA -0.936 55.344 56.287 -0.012 0.000 0.895 30 K CB 2.188 34.666 32.500 -0.035 0.000 1.534 30 K HN 0.398 nan 8.250 nan 0.000 0.421 31 I N -0.005 120.477 120.570 -0.146 0.000 2.775 31 I HA 0.577 4.721 4.170 -0.044 0.000 0.295 31 I C -1.830 174.124 176.117 -0.271 0.000 1.287 31 I CA -0.669 60.480 61.300 -0.251 0.000 1.029 31 I CB 2.302 40.034 38.000 -0.446 0.000 1.282 31 I HN 0.951 nan 8.210 nan 0.000 0.426 32 A N 6.991 129.662 122.820 -0.249 0.000 2.303 32 A HA 0.784 5.078 4.320 -0.044 0.000 0.320 32 A C -1.410 176.056 177.584 -0.196 0.000 1.192 32 A CA -0.452 51.463 52.037 -0.204 0.000 0.821 32 A CB 1.410 20.299 19.000 -0.185 0.000 1.188 32 A HN 0.422 nan 8.150 nan 0.000 0.492 33 V N 1.590 121.442 119.914 -0.104 0.000 2.555 33 V HA 0.804 4.898 4.120 -0.044 0.000 0.302 33 V C 0.549 176.678 176.094 0.058 0.000 1.038 33 V CA -0.106 62.191 62.300 -0.004 0.000 0.887 33 V CB 2.012 33.930 31.823 0.158 0.000 0.991 33 V HN 1.202 nan 8.190 nan 0.000 0.434 34 G N 4.484 113.319 108.800 0.057 0.000 2.723 34 G HA2 0.748 4.682 3.960 -0.044 0.000 0.295 34 G HA3 0.748 4.682 3.960 -0.044 0.000 0.295 34 G C -1.205 173.775 174.900 0.134 0.000 1.464 34 G CA -0.378 44.773 45.100 0.086 0.000 1.012 34 G HN 0.585 nan 8.290 nan 0.000 0.522 35 I N 2.244 122.918 120.570 0.173 0.000 2.439 35 I HA 0.207 4.350 4.170 -0.044 0.000 0.285 35 I C -1.134 175.087 176.117 0.173 0.000 1.021 35 I CA -0.812 60.625 61.300 0.228 0.000 1.091 35 I CB 2.257 40.464 38.000 0.344 0.000 1.242 35 I HN 0.342 nan 8.210 nan 0.000 0.439 36 D N 5.887 126.374 120.400 0.145 0.000 2.316 36 D HA 0.044 4.658 4.640 -0.044 0.000 0.245 36 D C -0.186 176.102 176.300 -0.019 0.000 1.171 36 D CA -0.079 53.949 54.000 0.047 0.000 0.856 36 D CB 0.709 41.551 40.800 0.070 0.000 1.090 36 D HN 0.361 nan 8.370 nan 0.000 0.476 37 N N 3.568 122.084 118.700 -0.307 0.000 2.439 37 N HA 0.056 4.769 4.740 -0.044 0.000 0.243 37 N C -0.677 174.625 175.510 -0.348 0.000 1.088 37 N CA -0.078 52.566 53.050 -0.677 0.000 0.940 37 N CB 0.500 37.977 38.487 -1.683 0.000 1.180 37 N HN 0.249 nan 8.380 nan 0.000 0.505 38 E N 1.507 121.631 120.200 -0.125 0.000 2.989 38 E HA 0.054 4.378 4.350 -0.044 0.000 0.207 38 E C 0.482 177.085 176.600 0.005 0.000 0.989 38 E CA 0.013 56.378 56.400 -0.058 0.000 1.186 38 E CB -0.016 29.681 29.700 -0.004 0.000 1.141 38 E HN 0.681 nan 8.360 nan 0.000 0.454 39 S N -0.998 114.709 115.700 0.012 0.000 2.558 39 S HA 0.178 4.622 4.470 -0.044 0.000 0.217 39 S C 1.592 176.236 174.600 0.074 0.000 0.975 39 S CA 0.677 58.951 58.200 0.123 0.000 0.912 39 S CB 0.287 63.687 63.200 0.333 0.000 0.776 39 S HN 0.335 nan 8.310 nan 0.000 0.526 40 G N -0.113 108.691 108.800 0.005 0.000 2.254 40 G HA2 -0.007 3.927 3.960 -0.044 0.000 0.225 40 G HA3 -0.007 3.927 3.960 -0.044 0.000 0.225 40 G C 0.344 175.246 174.900 0.003 0.000 1.003 40 G CA -0.198 44.907 45.100 0.008 0.000 0.622 40 G HN 1.248 nan 8.290 nan 0.000 0.507 41 G N -1.035 107.771 108.800 0.011 0.000 2.730 41 G HA2 0.667 4.600 3.960 -0.044 0.000 0.289 41 G HA3 0.667 4.600 3.960 -0.044 0.000 0.289 41 G C -0.505 174.385 174.900 -0.018 0.000 1.341 41 G CA 0.460 45.577 45.100 0.027 0.000 0.932 41 G HN 0.615 nan 8.290 nan 0.000 0.481 42 T N 0.999 115.585 114.554 0.053 0.000 2.897 42 T HA 0.349 4.672 4.350 -0.044 0.000 0.294 42 T C -0.827 174.069 174.700 0.326 0.000 1.004 42 T CA 0.154 62.306 62.100 0.088 0.000 1.106 42 T CB 0.664 69.612 68.868 0.133 0.000 0.949 42 T HN 0.312 nan 8.240 nan 0.000 0.520 43 W N 1.549 122.960 121.300 0.185 0.000 2.512 43 W HA 0.485 5.118 4.660 -0.045 0.000 0.335 43 W C 0.096 176.858 176.519 0.404 0.000 1.088 43 W CA -1.017 56.477 57.345 0.250 0.000 1.236 43 W CB 0.515 30.071 29.460 0.159 0.000 1.307 43 W HN 0.408 nan 8.180 nan 0.000 0.567 44 T N 2.157 117.086 114.554 0.625 0.000 2.809 44 T HA 0.555 4.878 4.350 -0.044 0.000 0.284 44 T C 0.082 174.860 174.700 0.131 0.000 0.992 44 T CA -0.508 61.800 62.100 0.347 0.000 0.957 44 T CB 1.259 70.323 68.868 0.328 0.000 0.942 44 T HN 0.468 nan 8.240 nan 0.000 0.439 45 A N 3.293 126.005 122.820 -0.180 0.000 2.540 45 A HA 0.417 4.710 4.320 -0.044 0.000 0.239 45 A C 0.528 177.888 177.584 -0.373 0.000 1.061 45 A CA -0.028 51.602 52.037 -0.677 0.000 0.758 45 A CB 0.010 18.656 19.000 -0.591 0.000 0.991 45 A HN 0.723 nan 8.150 nan 0.000 0.502 46 L N 1.465 122.474 121.223 -0.357 0.000 2.738 46 L HA 0.334 4.648 4.340 -0.044 0.000 0.178 46 L C 0.977 177.755 176.870 -0.152 0.000 1.281 46 L CA 1.591 56.324 54.840 -0.179 0.000 0.864 46 L CB -0.571 41.428 42.059 -0.100 0.000 1.224 46 L HN 0.996 nan 8.230 nan 0.000 0.520 47 N N -1.181 117.450 118.700 -0.116 0.000 3.046 47 N HA 0.458 5.171 4.740 -0.044 0.000 0.243 47 N C -1.527 174.012 175.510 0.049 0.000 1.452 47 N CA -0.207 52.821 53.050 -0.037 0.000 0.882 47 N CB 1.765 40.254 38.487 0.003 0.000 1.425 47 N HN 0.085 nan 8.380 nan 0.000 0.517 48 A N 0.190 123.090 122.820 0.133 0.000 2.343 48 A HA 0.590 4.883 4.320 -0.044 0.000 0.316 48 A C -1.995 175.773 177.584 0.307 0.000 1.104 48 A CA -0.624 51.565 52.037 0.254 0.000 0.768 48 A CB 0.778 20.004 19.000 0.376 0.000 1.213 48 A HN 0.652 nan 8.150 nan 0.000 0.456 49 Y N 2.543 122.898 120.300 0.091 0.000 2.345 49 Y HA 0.651 5.175 4.550 -0.043 0.000 0.331 49 Y C -1.736 174.136 175.900 -0.047 0.000 0.959 49 Y CA -1.502 56.632 58.100 0.056 0.000 1.204 49 Y CB 0.729 39.182 38.460 -0.011 0.000 1.135 49 Y HN 0.506 nan 8.280 nan 0.000 0.477 50 F N 6.645 126.264 119.950 -0.552 0.000 2.371 50 F HA 0.425 4.925 4.527 -0.046 0.000 0.363 50 F C 1.395 176.683 175.800 -0.854 0.000 1.122 50 F CA -0.357 57.321 58.000 -0.537 0.000 1.129 50 F CB 1.059 39.920 39.000 -0.231 0.000 1.173 50 F HN 0.567 nan 8.300 nan 0.000 0.489 51 R N 1.242 121.267 120.500 -0.791 0.000 2.119 51 R HA 0.031 4.345 4.340 -0.044 0.000 0.222 51 R C 0.062 176.161 176.300 -0.335 0.000 1.088 51 R CA 0.727 56.426 56.100 -0.667 0.000 0.984 51 R CB 0.238 30.050 30.300 -0.813 0.000 0.884 51 R HN 0.522 nan 8.270 nan 0.000 0.447 52 S N -1.184 114.392 115.700 -0.208 0.000 2.548 52 S HA 0.566 5.009 4.470 -0.044 0.000 0.276 52 S C -0.611 174.051 174.600 0.104 0.000 1.129 52 S CA 0.178 58.338 58.200 -0.066 0.000 0.931 52 S CB 1.513 64.667 63.200 -0.077 0.000 1.068 52 S HN 0.714 nan 8.310 nan 0.000 0.480 53 G N 2.257 111.090 108.800 0.055 0.000 2.681 53 G HA2 0.080 4.013 3.960 -0.044 0.000 0.220 53 G HA3 0.080 4.013 3.960 -0.044 0.000 0.220 53 G C -0.051 174.796 174.900 -0.087 0.000 1.353 53 G CA 0.113 45.247 45.100 0.056 0.000 0.872 53 G HN 1.479 nan 8.290 nan 0.000 0.557 54 T N -2.585 111.769 114.554 -0.333 0.000 2.665 54 T HA 0.744 5.067 4.350 -0.044 0.000 0.303 54 T C -0.597 173.554 174.700 -0.916 0.000 1.334 54 T CA 1.206 62.812 62.100 -0.824 0.000 1.011 54 T CB 1.494 70.116 68.868 -0.411 0.000 1.573 54 T HN 2.027 nan 8.240 nan 0.000 0.492 55 T N -0.347 113.727 114.554 -0.799 0.000 2.896 55 T HA 0.540 4.864 4.350 -0.044 0.000 0.297 55 T C -0.907 173.627 174.700 -0.276 0.000 1.108 55 T CA -0.508 61.303 62.100 -0.481 0.000 1.004 55 T CB 1.563 70.171 68.868 -0.434 0.000 1.159 55 T HN 0.563 nan 8.240 nan 0.000 0.499 56 D N 1.285 121.567 120.400 -0.197 0.000 2.398 56 D HA 0.216 4.830 4.640 -0.044 0.000 0.210 56 D C 0.774 177.028 176.300 -0.077 0.000 1.094 56 D CA 0.388 54.314 54.000 -0.122 0.000 0.839 56 D CB 0.864 41.603 40.800 -0.103 0.000 0.963 56 D HN 0.482 nan 8.370 nan 0.000 0.506 57 V N -2.122 117.749 119.914 -0.071 0.000 3.155 57 V HA 0.553 4.647 4.120 -0.044 0.000 0.313 57 V C -0.380 175.784 176.094 0.116 0.000 1.162 57 V CA -1.050 61.257 62.300 0.012 0.000 1.048 57 V CB 2.515 34.347 31.823 0.015 0.000 1.092 57 V HN -0.264 nan 8.190 nan 0.000 0.447 58 I N 1.644 122.297 120.570 0.137 0.000 2.437 58 I HA 0.402 4.546 4.170 -0.044 0.000 0.298 58 I C 0.220 176.447 176.117 0.183 0.000 0.984 58 I CA -0.749 60.639 61.300 0.147 0.000 1.214 58 I CB 1.540 39.581 38.000 0.067 0.000 1.365 58 I HN 0.612 nan 8.210 nan 0.000 0.469 59 L N 6.917 128.181 121.223 0.067 0.000 2.513 59 L HA 0.082 4.396 4.340 -0.044 0.000 0.272 59 L C -1.899 174.968 176.870 -0.005 0.000 1.187 59 L CA -1.278 53.469 54.840 -0.155 0.000 0.895 59 L CB 0.012 41.842 42.059 -0.381 0.000 1.147 59 L HN 0.276 nan 8.230 nan 0.000 0.483 60 P HA -0.067 nan 4.420 nan 0.000 0.256 60 P C 0.277 177.664 177.300 0.145 0.000 1.173 60 P CA 0.364 63.557 63.100 0.155 0.000 0.768 60 P CB 0.438 32.257 31.700 0.198 0.000 0.758 61 E N 2.106 122.314 120.200 0.013 0.000 2.097 61 E HA -0.164 4.160 4.350 -0.044 0.000 0.196 61 E C 0.024 176.388 176.600 -0.394 0.000 1.000 61 E CA 1.287 57.542 56.400 -0.242 0.000 0.804 61 E CB -0.110 29.418 29.700 -0.286 0.000 0.740 61 E HN 0.455 nan 8.360 nan 0.000 0.454 62 F N -0.821 119.253 119.950 0.208 0.000 2.565 62 F HA 0.344 4.845 4.527 -0.044 0.000 0.313 62 F C -0.655 175.250 175.800 0.175 0.000 1.091 62 F CA -1.106 57.024 58.000 0.216 0.000 0.915 62 F CB 2.061 41.142 39.000 0.135 0.000 1.208 62 F HN -0.386 nan 8.300 nan 0.000 0.453 63 V N 3.505 123.626 119.914 0.346 0.000 2.327 63 V HA 0.326 4.419 4.120 -0.044 0.000 0.272 63 V C -2.468 173.579 176.094 -0.079 0.000 1.019 63 V CA -1.909 60.438 62.300 0.077 0.000 0.814 63 V CB 0.988 32.780 31.823 -0.052 0.000 1.040 63 V HN 0.463 nan 8.190 nan 0.000 0.440 64 P HA 0.049 nan 4.420 nan 0.000 0.271 64 P C 0.157 177.329 177.300 -0.212 0.000 1.233 64 P CA -0.127 62.915 63.100 -0.095 0.000 0.789 64 P CB 0.526 32.197 31.700 -0.049 0.000 0.951 65 N N 0.959 119.546 118.700 -0.189 0.000 2.441 65 N HA -0.045 4.668 4.740 -0.044 0.000 0.251 65 N C 0.461 175.878 175.510 -0.155 0.000 1.242 65 N CA 1.589 54.515 53.050 -0.207 0.000 0.898 65 N CB 0.111 38.524 38.487 -0.122 0.000 1.100 65 N HN 0.744 nan 8.380 nan 0.000 0.443 66 T N -1.499 112.962 114.554 -0.154 0.000 6.974 66 T HA -0.167 4.157 4.350 -0.044 0.000 0.287 66 T C -0.496 174.145 174.700 -0.099 0.000 2.146 66 T CA 0.993 63.032 62.100 -0.101 0.000 3.451 66 T CB -1.246 67.583 68.868 -0.064 0.000 1.630 66 T HN 0.559 nan 8.240 nan 0.000 1.173 67 K N 1.155 121.468 120.400 -0.145 0.000 2.208 67 K HA 0.913 5.207 4.320 -0.044 0.000 0.247 67 K C -0.040 176.480 176.600 -0.132 0.000 0.953 67 K CA -0.058 56.163 56.287 -0.109 0.000 0.837 67 K CB 2.115 34.562 32.500 -0.087 0.000 1.131 67 K HN 0.548 nan 8.250 nan 0.000 0.431 68 A N 2.114 124.898 122.820 -0.059 0.000 2.342 68 A HA 0.621 4.915 4.320 -0.044 0.000 0.323 68 A C -0.564 177.026 177.584 0.010 0.000 1.125 68 A CA -0.842 51.181 52.037 -0.024 0.000 0.785 68 A CB 0.428 19.439 19.000 0.020 0.000 1.221 68 A HN 0.622 nan 8.150 nan 0.000 0.463 69 L N 0.661 121.905 121.223 0.036 0.000 2.334 69 L HA 0.822 5.135 4.340 -0.044 0.000 0.277 69 L C -0.831 176.097 176.870 0.097 0.000 1.075 69 L CA -0.217 54.665 54.840 0.070 0.000 0.804 69 L CB 0.547 42.643 42.059 0.062 0.000 1.174 69 L HN 0.505 nan 8.230 nan 0.000 0.438 70 L N 3.866 125.153 121.223 0.106 0.000 2.333 70 L HA 0.576 4.890 4.340 -0.044 0.000 0.280 70 L C -1.012 175.964 176.870 0.177 0.000 1.004 70 L CA -0.544 54.359 54.840 0.106 0.000 0.820 70 L CB 1.639 43.738 42.059 0.066 0.000 1.247 70 L HN 0.693 nan 8.230 nan 0.000 0.416 71 Y N 2.018 122.301 120.300 -0.029 0.000 2.644 71 Y HA 0.715 5.239 4.550 -0.044 0.000 0.338 71 Y C -0.626 175.237 175.900 -0.061 0.000 1.119 71 Y CA -0.861 57.206 58.100 -0.055 0.000 1.060 71 Y CB 2.346 40.719 38.460 -0.144 0.000 1.294 71 Y HN 0.628 nan 8.280 nan 0.000 0.472 72 S N 0.719 116.042 115.700 -0.629 0.000 2.588 72 S HA 0.925 5.368 4.470 -0.044 0.000 0.269 72 S C -0.977 173.336 174.600 -0.479 0.000 1.157 72 S CA -0.312 57.622 58.200 -0.443 0.000 0.824 72 S CB 1.563 64.608 63.200 -0.258 0.000 1.126 72 S HN 1.383 nan 8.310 nan 0.000 0.464 73 G N 0.173 108.845 108.800 -0.214 0.000 2.690 73 G HA2 0.837 4.771 3.960 -0.044 0.000 0.291 73 G HA3 0.837 4.771 3.960 -0.044 0.000 0.291 73 G C -1.443 173.464 174.900 0.012 0.000 1.403 73 G CA -1.063 44.068 45.100 0.052 0.000 0.864 73 G HN 1.078 nan 8.290 nan 0.000 0.480 74 R N -0.929 119.597 120.500 0.043 0.000 2.752 74 R HA 0.582 4.896 4.340 -0.044 0.000 0.271 74 R C -0.507 175.824 176.300 0.051 0.000 1.026 74 R CA -1.143 54.972 56.100 0.024 0.000 0.901 74 R CB 1.407 31.686 30.300 -0.036 0.000 1.243 74 R HN 0.695 nan 8.270 nan 0.000 0.463 75 K N 0.706 121.141 120.400 0.058 0.000 2.180 75 K HA 0.170 4.463 4.320 -0.044 0.000 0.251 75 K C -0.729 175.872 176.600 0.001 0.000 1.014 75 K CA -0.601 55.721 56.287 0.057 0.000 0.913 75 K CB 0.434 32.990 32.500 0.093 0.000 1.008 75 K HN 0.389 nan 8.250 nan 0.000 0.490 76 D N 1.236 121.624 120.400 -0.021 0.000 2.399 76 D HA -0.033 4.580 4.640 -0.044 0.000 0.241 76 D C -0.206 176.074 176.300 -0.034 0.000 1.133 76 D CA 0.346 54.318 54.000 -0.048 0.000 0.890 76 D CB 1.213 41.977 40.800 -0.059 0.000 1.201 76 D HN 0.549 nan 8.370 nan 0.000 0.432 77 T N 0.379 114.910 114.554 -0.039 0.000 2.919 77 T HA 0.461 4.784 4.350 -0.044 0.000 0.302 77 T C 0.502 175.187 174.700 -0.025 0.000 1.031 77 T CA 0.796 62.880 62.100 -0.026 0.000 1.127 77 T CB 0.317 69.167 68.868 -0.030 0.000 0.952 77 T HN 0.627 nan 8.240 nan 0.000 0.540 78 G N 4.958 113.751 108.800 -0.012 0.000 2.587 78 G HA2 -0.119 3.815 3.960 -0.044 0.000 0.212 78 G HA3 -0.119 3.815 3.960 -0.044 0.000 0.212 78 G C -2.258 172.629 174.900 -0.021 0.000 1.327 78 G CA -0.365 44.727 45.100 -0.014 0.000 0.898 78 G HN 0.718 nan 8.290 nan 0.000 0.551 79 P HA 0.305 nan 4.420 nan 0.000 0.262 79 P C 0.154 177.404 177.300 -0.084 0.000 1.647 79 P CA 1.029 64.105 63.100 -0.041 0.000 0.865 79 P CB -0.806 30.878 31.700 -0.027 0.000 1.834 80 V N -2.719 117.122 119.914 -0.121 0.000 2.531 80 V HA 0.792 4.885 4.120 -0.044 0.000 0.301 80 V C -0.022 175.857 176.094 -0.358 0.000 1.034 80 V CA -1.492 60.697 62.300 -0.186 0.000 0.865 80 V CB 1.750 33.494 31.823 -0.132 0.000 0.995 80 V HN 0.095 nan 8.190 nan 0.000 0.424 81 A N 4.159 126.648 122.820 -0.551 0.000 2.807 81 A HA 0.757 5.050 4.320 -0.044 0.000 0.307 81 A C 0.591 177.736 177.584 -0.732 0.000 1.532 81 A CA 0.376 51.668 52.037 -1.242 0.000 1.215 81 A CB -0.833 17.459 19.000 -1.180 0.000 1.127 81 A HN 1.525 nan 8.150 nan 0.000 0.543 82 T N -1.442 112.858 114.554 -0.423 0.000 2.816 82 T HA 0.804 5.128 4.350 -0.044 0.000 0.299 82 T C 0.282 175.046 174.700 0.106 0.000 1.230 82 T CA -0.114 61.932 62.100 -0.090 0.000 1.007 82 T CB 1.529 70.345 68.868 -0.087 0.000 1.289 82 T HN 0.812 nan 8.240 nan 0.000 0.508 83 G N -0.336 108.530 108.800 0.109 0.000 3.039 83 G HA2 0.733 4.667 3.960 -0.044 0.000 0.159 83 G HA3 0.733 4.667 3.960 -0.044 0.000 0.159 83 G C -0.895 174.091 174.900 0.144 0.000 1.284 83 G CA -0.659 44.529 45.100 0.147 0.000 0.996 83 G HN 1.287 nan 8.290 nan 0.000 0.592 84 A N -0.512 122.428 122.820 0.201 0.000 2.363 84 A HA 0.653 4.946 4.320 -0.044 0.000 0.296 84 A C -1.200 176.616 177.584 0.387 0.000 1.237 84 A CA -0.378 51.858 52.037 0.332 0.000 0.773 84 A CB 1.258 20.464 19.000 0.344 0.000 1.153 84 A HN 0.923 nan 8.150 nan 0.000 0.473 85 V N 1.362 121.372 119.914 0.160 0.000 2.577 85 V HA 0.881 4.974 4.120 -0.044 0.000 0.303 85 V C 0.174 175.920 176.094 -0.581 0.000 1.042 85 V CA 0.088 62.299 62.300 -0.148 0.000 0.872 85 V CB 1.218 32.910 31.823 -0.218 0.000 0.998 85 V HN 1.480 nan 8.190 nan 0.000 0.423 86 A N 3.515 125.684 122.820 -1.085 0.000 2.588 86 A HA 1.056 5.350 4.320 -0.044 0.000 0.290 86 A C -1.036 176.129 177.584 -0.698 0.000 1.136 86 A CA -0.230 51.147 52.037 -1.099 0.000 0.681 86 A CB 1.957 19.903 19.000 -1.756 0.000 1.282 86 A HN 1.826 nan 8.150 nan 0.000 0.421 87 A N 0.111 122.757 122.820 -0.290 0.000 2.398 87 A HA 0.858 5.151 4.320 -0.044 0.000 0.301 87 A C -0.861 176.757 177.584 0.056 0.000 1.041 87 A CA -0.402 51.587 52.037 -0.079 0.000 0.711 87 A CB 0.546 19.605 19.000 0.097 0.000 1.240 87 A HN 1.975 nan 8.150 nan 0.000 0.420 88 F N 0.046 119.996 119.950 -0.001 0.000 2.620 88 F HA 0.958 5.458 4.527 -0.046 0.000 0.320 88 F C -0.165 175.648 175.800 0.022 0.000 1.069 88 F CA -1.042 56.959 58.000 0.002 0.000 0.953 88 F CB 1.674 40.666 39.000 -0.013 0.000 1.322 88 F HN 0.879 nan 8.300 nan 0.000 0.479 89 A N 1.204 124.128 122.820 0.175 0.000 2.475 89 A HA 0.783 5.076 4.320 -0.044 0.000 0.301 89 A C -2.429 175.152 177.584 -0.006 0.000 1.059 89 A CA -0.691 51.388 52.037 0.071 0.000 0.710 89 A CB 1.113 20.114 19.000 0.002 0.000 1.288 89 A HN 0.799 nan 8.150 nan 0.000 0.408 90 Y N 0.071 120.367 120.300 -0.007 0.000 2.391 90 Y HA 0.473 4.996 4.550 -0.044 0.000 0.341 90 Y C -0.658 175.218 175.900 -0.041 0.000 0.965 90 Y CA -0.234 57.857 58.100 -0.015 0.000 1.067 90 Y CB 1.939 40.332 38.460 -0.113 0.000 1.199 90 Y HN 0.716 nan 8.280 nan 0.000 0.450 91 Y N 4.698 125.038 120.300 0.067 0.000 2.316 91 Y HA 0.507 5.031 4.550 -0.044 0.000 0.331 91 Y C -0.566 175.403 175.900 0.115 0.000 1.083 91 Y CA -0.810 57.318 58.100 0.048 0.000 1.206 91 Y CB 0.543 39.030 38.460 0.046 0.000 1.195 91 Y HN 0.551 nan 8.280 nan 0.000 0.497 92 M N 3.762 123.034 119.600 -0.546 0.000 2.537 92 M HA 0.241 4.695 4.480 -0.044 0.000 0.324 92 M C 1.179 177.203 176.300 -0.460 0.000 1.187 92 M CA -0.661 54.477 55.300 -0.271 0.000 0.993 92 M CB 1.872 34.358 32.600 -0.189 0.000 1.666 92 M HN 0.624 nan 8.290 nan 0.000 0.461 93 S N 0.384 116.031 115.700 -0.088 0.000 2.469 93 S HA -0.104 4.340 4.470 -0.044 0.000 0.238 93 S C 1.668 176.234 174.600 -0.057 0.000 0.998 93 S CA 1.480 59.666 58.200 -0.023 0.000 0.957 93 S CB -0.339 62.908 63.200 0.078 0.000 0.764 93 S HN 0.870 nan 8.310 nan 0.000 0.514 94 S N 0.659 116.300 115.700 -0.099 0.000 2.555 94 S HA 0.225 4.669 4.470 -0.044 0.000 0.230 94 S C 1.522 176.070 174.600 -0.086 0.000 0.978 94 S CA 0.645 58.811 58.200 -0.056 0.000 0.934 94 S CB -0.422 62.751 63.200 -0.045 0.000 0.766 94 S HN 0.757 nan 8.310 nan 0.000 0.533 95 G N 0.949 109.616 108.800 -0.222 0.000 2.132 95 G HA2 -0.197 3.737 3.960 -0.044 0.000 0.234 95 G HA3 -0.197 3.737 3.960 -0.044 0.000 0.234 95 G C -0.278 174.542 174.900 -0.134 0.000 0.989 95 G CA -0.035 45.006 45.100 -0.099 0.000 0.676 95 G HN 0.550 nan 8.290 nan 0.000 0.522 96 N N -0.334 118.163 118.700 -0.339 0.000 2.381 96 N HA 0.676 5.390 4.740 -0.044 0.000 0.294 96 N C -0.667 174.670 175.510 -0.288 0.000 1.216 96 N CA -0.197 52.683 53.050 -0.284 0.000 0.803 96 N CB 1.649 39.836 38.487 -0.499 0.000 1.372 96 N HN 0.053 nan 8.380 nan 0.000 0.500 97 T N 1.004 115.483 114.554 -0.124 0.000 2.823 97 T HA 0.365 4.689 4.350 -0.044 0.000 0.279 97 T C -0.237 174.424 174.700 -0.064 0.000 0.998 97 T CA -0.460 61.617 62.100 -0.039 0.000 0.994 97 T CB 1.142 70.068 68.868 0.096 0.000 0.960 97 T HN 0.226 nan 8.240 nan 0.000 0.448 98 L N 3.666 124.804 121.223 -0.142 0.000 2.260 98 L HA 0.683 4.996 4.340 -0.044 0.000 0.289 98 L C 0.359 177.194 176.870 -0.058 0.000 1.057 98 L CA 0.104 54.830 54.840 -0.191 0.000 0.811 98 L CB 0.180 41.955 42.059 -0.472 0.000 1.184 98 L HN 0.727 nan 8.230 nan 0.000 0.429 99 G N 4.783 113.605 108.800 0.037 0.000 2.372 99 G HA2 0.608 4.541 3.960 -0.044 0.000 0.323 99 G HA3 0.608 4.541 3.960 -0.044 0.000 0.323 99 G C -1.471 173.380 174.900 -0.081 0.000 1.152 99 G CA -0.425 44.717 45.100 0.070 0.000 0.906 99 G HN 0.505 nan 8.290 nan 0.000 0.460 100 V N 4.127 123.850 119.914 -0.318 0.000 2.588 100 V HA 0.619 4.712 4.120 -0.044 0.000 0.304 100 V C -0.204 175.693 176.094 -0.329 0.000 1.042 100 V CA -0.892 61.167 62.300 -0.402 0.000 0.877 100 V CB 1.846 33.138 31.823 -0.884 0.000 0.996 100 V HN 0.795 nan 8.190 nan 0.000 0.425 101 M N 6.444 126.032 119.600 -0.021 0.000 2.464 101 M HA 0.725 5.179 4.480 -0.044 0.000 0.308 101 M C -2.069 174.399 176.300 0.280 0.000 1.127 101 M CA -0.603 54.721 55.300 0.041 0.000 0.913 101 M CB 2.027 34.686 32.600 0.099 0.000 1.689 101 M HN 0.705 nan 8.290 nan 0.000 0.445 102 F N 1.032 121.146 119.950 0.274 0.000 2.591 102 F HA 0.769 5.270 4.527 -0.044 0.000 0.309 102 F C -1.197 174.771 175.800 0.280 0.000 1.098 102 F CA -1.039 57.150 58.000 0.315 0.000 0.937 102 F CB 1.488 40.640 39.000 0.254 0.000 1.250 102 F HN 0.518 nan 8.300 nan 0.000 0.447 103 S N 2.407 118.460 115.700 0.589 0.000 2.776 103 S HA 0.687 5.130 4.470 -0.044 0.000 0.284 103 S C -1.914 172.951 174.600 0.442 0.000 1.160 103 S CA -0.442 58.027 58.200 0.450 0.000 1.051 103 S CB 1.069 64.541 63.200 0.454 0.000 1.037 103 S HN 0.697 nan 8.310 nan 0.000 0.485 104 V N 8.185 128.316 119.914 0.362 0.000 2.284 104 V HA 0.492 4.586 4.120 -0.044 0.000 0.274 104 V C -1.999 174.190 176.094 0.159 0.000 1.023 104 V CA -1.623 60.839 62.300 0.270 0.000 0.808 104 V CB 1.221 33.183 31.823 0.231 0.000 1.035 104 V HN 0.706 nan 8.190 nan 0.000 0.445 105 P HA 0.154 nan 4.420 nan 0.000 0.276 105 P C 0.651 177.896 177.300 -0.092 0.000 1.252 105 P CA -0.348 62.765 63.100 0.022 0.000 0.802 105 P CB 1.427 33.179 31.700 0.087 0.000 1.035 106 F N 0.660 120.548 119.950 -0.102 0.000 2.128 106 F HA -0.005 4.503 4.527 -0.031 0.000 0.295 106 F C 0.605 176.328 175.800 -0.129 0.000 1.100 106 F CA 1.384 59.331 58.000 -0.088 0.000 1.260 106 F CB -0.007 38.984 39.000 -0.016 0.000 1.009 106 F HN 0.142 nan 8.300 nan 0.000 0.476 107 D N -0.903 119.491 120.400 -0.010 0.000 2.168 107 D HA 0.092 4.705 4.640 -0.044 0.000 0.246 107 D C -0.868 175.404 176.300 -0.046 0.000 1.050 107 D CA -0.254 53.728 54.000 -0.031 0.000 0.857 107 D CB 1.154 42.133 40.800 0.298 0.000 1.169 107 D HN 0.113 nan 8.370 nan 0.000 0.453 108 Y N 1.625 121.951 120.300 0.042 0.000 2.756 108 Y HA 0.130 4.670 4.550 -0.017 0.000 0.300 108 Y C 1.469 177.310 175.900 -0.098 0.000 1.113 108 Y CA -0.549 57.559 58.100 0.013 0.000 1.291 108 Y CB -0.143 38.305 38.460 -0.020 0.000 1.175 108 Y HN 0.244 nan 8.280 nan 0.000 0.534 109 N N -0.595 118.050 118.700 -0.092 0.000 2.131 109 N HA -0.135 4.578 4.740 -0.044 0.000 0.190 109 N C 0.814 176.073 175.510 -0.417 0.000 1.055 109 N CA 1.514 54.406 53.050 -0.264 0.000 0.853 109 N CB -0.449 37.926 38.487 -0.186 0.000 1.035 109 N HN 0.424 nan 8.380 nan 0.000 0.440 110 W N -0.002 120.944 121.300 -0.591 0.000 3.220 110 W HA 0.276 4.916 4.660 -0.033 0.000 0.328 110 W C -0.358 176.100 176.519 -0.103 0.000 1.205 110 W CA -0.440 56.706 57.345 -0.333 0.000 1.773 110 W CB -0.210 29.090 29.460 -0.267 0.000 1.086 110 W HN -0.004 nan 8.180 nan 0.000 0.622 111 Y N -0.089 120.467 120.300 0.426 0.000 2.377 111 Y HA 0.716 5.241 4.550 -0.042 0.000 0.339 111 Y C 0.559 176.721 175.900 0.436 0.000 1.011 111 Y CA -2.358 56.003 58.100 0.434 0.000 1.093 111 Y CB 0.960 39.617 38.460 0.329 0.000 1.201 111 Y HN -0.383 nan 8.280 nan 0.000 0.455 112 S N 0.771 116.844 115.700 0.622 0.000 2.823 112 S HA 0.467 4.911 4.470 -0.044 0.000 0.316 112 S C -0.845 173.927 174.600 0.288 0.000 1.116 112 S CA -1.124 57.293 58.200 0.362 0.000 0.911 112 S CB 0.949 64.099 63.200 -0.083 0.000 1.276 112 S HN 0.563 nan 8.310 nan 0.000 0.565 113 N N 0.053 118.809 118.700 0.093 0.000 2.524 113 N HA 0.516 5.230 4.740 -0.044 0.000 0.283 113 N C -1.485 173.951 175.510 -0.122 0.000 1.142 113 N CA -0.070 53.083 53.050 0.171 0.000 0.984 113 N CB 0.469 39.071 38.487 0.192 0.000 1.155 113 N HN 0.510 nan 8.380 nan 0.000 0.467 114 W N 1.043 122.582 121.300 0.399 0.000 3.083 114 W HA 0.627 5.268 4.660 -0.031 0.000 0.333 114 W C -0.629 176.180 176.519 0.484 0.000 1.217 114 W CA -0.693 56.862 57.345 0.350 0.000 1.170 114 W CB 1.176 30.759 29.460 0.204 0.000 1.437 114 W HN 0.385 nan 8.180 nan 0.000 0.557 115 W N 1.300 122.836 121.300 0.393 0.000 3.059 115 W HA 0.670 5.302 4.660 -0.047 0.000 0.329 115 W C -2.074 174.591 176.519 0.244 0.000 1.246 115 W CA -0.879 56.649 57.345 0.306 0.000 1.190 115 W CB 1.489 31.117 29.460 0.279 0.000 1.423 115 W HN 0.422 nan 8.180 nan 0.000 0.571 116 D N -0.056 120.508 120.400 0.274 0.000 2.742 116 D HA 0.563 5.177 4.640 -0.044 0.000 0.262 116 D C -1.962 174.440 176.300 0.170 0.000 1.240 116 D CA -0.271 53.731 54.000 0.004 0.000 0.752 116 D CB 2.488 43.187 40.800 -0.169 0.000 1.290 116 D HN 0.244 nan 8.370 nan 0.000 0.420 117 V N 1.519 121.499 119.914 0.110 0.000 2.841 117 V HA 0.730 4.824 4.120 -0.044 0.000 0.310 117 V C -0.402 175.685 176.094 -0.012 0.000 1.090 117 V CA -0.667 61.690 62.300 0.094 0.000 0.930 117 V CB 2.119 34.056 31.823 0.190 0.000 1.014 117 V HN 0.619 nan 8.190 nan 0.000 0.425 118 K N 3.052 123.402 120.400 -0.084 0.000 2.575 118 K HA 0.693 4.987 4.320 -0.044 0.000 0.279 118 K C -2.041 174.370 176.600 -0.315 0.000 0.969 118 K CA -0.694 55.454 56.287 -0.231 0.000 0.868 118 K CB 2.358 34.618 32.500 -0.399 0.000 1.457 118 K HN 0.619 nan 8.250 nan 0.000 0.426 119 I N 3.591 123.961 120.570 -0.333 0.000 2.354 119 I HA 0.325 4.469 4.170 -0.044 0.000 0.292 119 I C -1.042 174.830 176.117 -0.408 0.000 0.989 119 I CA -0.782 60.330 61.300 -0.314 0.000 1.188 119 I CB 0.943 38.780 38.000 -0.271 0.000 1.342 119 I HN 0.510 nan 8.210 nan 0.000 0.457 120 Y N 3.296 123.518 120.300 -0.130 0.000 2.420 120 Y HA 0.319 4.842 4.550 -0.045 0.000 0.334 120 Y C 0.776 176.613 175.900 -0.104 0.000 1.094 120 Y CA -0.810 57.251 58.100 -0.065 0.000 1.126 120 Y CB 1.730 40.163 38.460 -0.045 0.000 1.217 120 Y HN 0.542 nan 8.280 nan 0.000 0.462 121 S N 1.508 117.292 115.700 0.140 0.000 2.549 121 S HA 0.574 5.018 4.470 -0.044 0.000 0.279 121 S C 0.566 175.222 174.600 0.094 0.000 1.321 121 S CA -0.100 58.158 58.200 0.096 0.000 1.054 121 S CB 0.473 63.770 63.200 0.162 0.000 0.899 121 S HN 1.427 nan 8.310 nan 0.000 0.497 122 G N 1.821 110.669 108.800 0.079 0.000 2.750 122 G HA2 -0.236 3.698 3.960 -0.044 0.000 0.228 122 G HA3 -0.236 3.698 3.960 -0.044 0.000 0.228 122 G C -0.486 174.527 174.900 0.188 0.000 1.367 122 G CA -0.141 45.038 45.100 0.132 0.000 0.871 122 G HN 1.070 nan 8.290 nan 0.000 0.560 123 K N 0.380 120.899 120.400 0.199 0.000 2.316 123 K HA 0.481 4.775 4.320 -0.044 0.000 0.289 123 K C 0.202 176.832 176.600 0.050 0.000 1.070 123 K CA -0.285 56.100 56.287 0.164 0.000 0.928 123 K CB 0.335 32.812 32.500 -0.039 0.000 1.039 123 K HN 0.643 nan 8.250 nan 0.000 0.480 124 R N 4.598 125.119 120.500 0.034 0.000 2.473 124 R HA 0.171 4.484 4.340 -0.044 0.000 0.303 124 R C -0.562 175.680 176.300 -0.096 0.000 1.002 124 R CA -0.821 55.238 56.100 -0.069 0.000 0.884 124 R CB 0.876 31.085 30.300 -0.152 0.000 1.173 124 R HN 0.759 nan 8.270 nan 0.000 0.464 125 R N 2.689 123.128 120.500 -0.101 0.000 2.641 125 R HA 0.420 4.734 4.340 -0.044 0.000 0.269 125 R C -0.514 175.713 176.300 -0.122 0.000 1.074 125 R CA -0.363 55.682 56.100 -0.092 0.000 1.133 125 R CB 0.688 30.939 30.300 -0.081 0.000 1.029 125 R HN 0.434 nan 8.270 nan 0.000 0.488 126 A N 2.294 125.070 122.820 -0.073 0.000 2.409 126 A HA 0.343 4.637 4.320 -0.044 0.000 0.262 126 A C -0.652 176.863 177.584 -0.115 0.000 1.113 126 A CA -0.243 51.759 52.037 -0.058 0.000 0.790 126 A CB 0.108 19.141 19.000 0.056 0.000 1.046 126 A HN 0.948 nan 8.150 nan 0.000 0.496 127 D N 0.228 120.473 120.400 -0.258 0.000 2.779 127 D HA 0.205 4.818 4.640 -0.044 0.000 0.331 127 D C 0.483 176.344 176.300 -0.732 0.000 1.331 127 D CA -0.531 53.066 54.000 -0.672 0.000 0.866 127 D CB 0.146 40.685 40.800 -0.435 0.000 1.409 127 D HN 0.220 nan 8.370 nan 0.000 0.486 128 Q N 0.164 119.392 119.800 -0.952 0.000 2.152 128 Q HA -0.008 4.305 4.340 -0.044 0.000 0.206 128 Q C 1.903 177.883 176.000 -0.033 0.000 0.985 128 Q CA 2.787 58.415 55.803 -0.293 0.000 0.863 128 Q CB -0.931 27.713 28.738 -0.156 0.000 0.904 128 Q HN 0.686 nan 8.270 nan 0.000 0.422 129 G N 0.320 109.042 108.800 -0.130 0.000 2.421 129 G HA2 -0.292 3.642 3.960 -0.044 0.000 0.216 129 G HA3 -0.292 3.642 3.960 -0.044 0.000 0.216 129 G C 1.466 176.327 174.900 -0.065 0.000 1.171 129 G CA 0.924 45.977 45.100 -0.078 0.000 0.775 129 G HN 0.469 nan 8.290 nan 0.000 0.543 130 M N -0.798 118.730 119.600 -0.121 0.000 2.099 130 M HA -0.036 4.417 4.480 -0.044 0.000 0.262 130 M C 2.403 178.718 176.300 0.025 0.000 1.067 130 M CA 1.612 56.838 55.300 -0.124 0.000 1.124 130 M CB -0.271 32.201 32.600 -0.214 0.000 1.353 130 M HN 0.326 nan 8.290 nan 0.000 0.410 131 Y N 1.356 121.649 120.300 -0.011 0.000 2.128 131 Y HA -0.278 4.245 4.550 -0.046 0.000 0.284 131 Y C 1.895 177.864 175.900 0.114 0.000 1.154 131 Y CA 2.405 60.538 58.100 0.055 0.000 1.149 131 Y CB -0.577 37.953 38.460 0.116 0.000 0.976 131 Y HN 0.369 nan 8.280 nan 0.000 0.505 132 E N -0.448 119.715 120.200 -0.063 0.000 2.153 132 E HA -0.235 4.089 4.350 -0.044 0.000 0.194 132 E C 1.745 178.371 176.600 0.043 0.000 0.988 132 E CA 1.316 57.729 56.400 0.022 0.000 0.811 132 E CB -0.248 29.548 29.700 0.159 0.000 0.746 132 E HN 0.607 nan 8.360 nan 0.000 0.466 133 D N 0.354 120.763 120.400 0.015 0.000 2.144 133 D HA -0.116 4.498 4.640 -0.044 0.000 0.200 133 D C 1.850 178.149 176.300 -0.002 0.000 0.978 133 D CA 0.852 54.876 54.000 0.039 0.000 0.833 133 D CB 0.130 40.995 40.800 0.108 0.000 0.961 133 D HN 0.071 nan 8.370 nan 0.000 0.470 134 L N -0.954 120.250 121.223 -0.031 0.000 2.127 134 L HA -0.034 4.280 4.340 -0.044 0.000 0.203 134 L C 2.068 178.825 176.870 -0.188 0.000 1.080 134 L CA 0.571 55.366 54.840 -0.075 0.000 0.768 134 L CB -0.486 41.568 42.059 -0.007 0.000 0.924 134 L HN 0.132 nan 8.230 nan 0.000 0.444 135 Y N -0.309 119.708 120.300 -0.471 0.000 2.263 135 Y HA -0.202 4.320 4.550 -0.046 0.000 0.292 135 Y C 1.738 177.194 175.900 -0.740 0.000 1.130 135 Y CA 1.404 59.094 58.100 -0.683 0.000 1.179 135 Y CB -0.039 37.726 38.460 -1.158 0.000 0.998 135 Y HN 0.068 nan 8.280 nan 0.000 0.532 136 Y N -0.604 119.511 120.300 -0.308 0.000 2.468 136 Y HA 0.263 4.787 4.550 -0.042 0.000 0.268 136 Y C 1.871 177.608 175.900 -0.271 0.000 1.177 136 Y CA -0.026 57.889 58.100 -0.309 0.000 1.265 136 Y CB -0.050 38.312 38.460 -0.163 0.000 1.103 136 Y HN 0.099 nan 8.280 nan 0.000 0.522 137 G N 0.675 109.367 108.800 -0.181 0.000 2.558 137 G HA2 -0.116 3.818 3.960 -0.044 0.000 0.218 137 G HA3 -0.116 3.818 3.960 -0.044 0.000 0.218 137 G C 0.019 174.778 174.900 -0.235 0.000 1.567 137 G CA 0.314 45.316 45.100 -0.162 0.000 0.950 137 G HN 0.276 nan 8.290 nan 0.000 0.517 138 N N 0.750 119.275 118.700 -0.291 0.000 2.700 138 N HA 0.276 4.989 4.740 -0.044 0.000 0.242 138 N C -2.865 172.372 175.510 -0.455 0.000 1.541 138 N CA -1.172 51.678 53.050 -0.334 0.000 0.764 138 N CB 1.297 39.621 38.487 -0.272 0.000 1.319 138 N HN 0.134 nan 8.380 nan 0.000 0.518 139 P HA 0.168 nan 4.420 nan 0.000 0.274 139 P C -0.497 176.572 177.300 -0.384 0.000 1.237 139 P CA 0.008 62.847 63.100 -0.434 0.000 0.793 139 P CB 1.023 32.557 31.700 -0.275 0.000 0.977 140 Y N -0.195 119.809 120.300 -0.493 0.000 2.316 140 Y HA 0.337 4.860 4.550 -0.045 0.000 0.324 140 Y C 1.700 177.433 175.900 -0.278 0.000 1.267 140 Y CA -0.375 57.350 58.100 -0.624 0.000 1.311 140 Y CB 0.865 38.528 38.460 -1.329 0.000 1.267 140 Y HN 0.298 nan 8.280 nan 0.000 0.516 141 R N 0.218 120.668 120.500 -0.084 0.000 2.536 141 R HA 0.457 4.770 4.340 -0.044 0.000 0.279 141 R C -0.020 176.327 176.300 0.079 0.000 1.001 141 R CA -0.651 55.257 56.100 -0.321 0.000 1.027 141 R CB 0.852 30.753 30.300 -0.665 0.000 1.096 141 R HN 0.938 nan 8.270 nan 0.000 0.502 142 G N 2.486 111.307 108.800 0.036 0.000 2.605 142 G HA2 0.022 3.956 3.960 -0.044 0.000 0.301 142 G HA3 0.022 3.956 3.960 -0.044 0.000 0.301 142 G C -0.382 174.520 174.900 0.003 0.000 0.881 142 G CA -0.375 44.794 45.100 0.115 0.000 1.553 142 G HN 0.793 nan 8.290 nan 0.000 0.483 143 D N 0.728 121.179 120.400 0.084 0.000 2.501 143 D HA 0.022 4.636 4.640 -0.044 0.000 0.224 143 D C 0.827 177.153 176.300 0.043 0.000 1.202 143 D CA -0.885 53.142 54.000 0.046 0.000 0.829 143 D CB -0.157 40.702 40.800 0.099 0.000 1.023 143 D HN 0.243 nan 8.370 nan 0.000 0.499 144 N N -0.366 118.346 118.700 0.019 0.000 2.741 144 N HA -0.105 4.608 4.740 -0.044 0.000 0.251 144 N C 0.284 175.778 175.510 -0.027 0.000 1.112 144 N CA 1.390 54.436 53.050 -0.006 0.000 0.750 144 N CB -1.352 37.138 38.487 0.004 0.000 1.119 144 N HN 0.565 nan 8.380 nan 0.000 0.561 145 G N -1.529 107.260 108.800 -0.019 0.000 2.533 145 G HA2 0.579 4.513 3.960 -0.044 0.000 0.304 145 G HA3 0.579 4.513 3.960 -0.044 0.000 0.304 145 G C -0.944 173.817 174.900 -0.231 0.000 1.263 145 G CA -0.755 44.307 45.100 -0.063 0.000 0.964 145 G HN 0.129 nan 8.290 nan 0.000 0.479 146 W N 0.221 121.374 121.300 -0.244 0.000 2.313 146 W HA 0.591 5.225 4.660 -0.043 0.000 0.328 146 W C 0.358 176.560 176.519 -0.528 0.000 1.197 146 W CA -0.054 57.163 57.345 -0.212 0.000 1.235 146 W CB 0.996 30.383 29.460 -0.123 0.000 1.158 146 W HN 0.309 nan 8.180 nan 0.000 0.578 147 H N 1.132 120.294 119.070 0.153 0.000 2.851 147 H HA 0.412 4.940 4.556 -0.047 0.000 0.372 147 H C -0.873 174.422 175.328 -0.055 0.000 1.158 147 H CA -0.977 54.991 56.048 -0.133 0.000 1.159 147 H CB 2.392 31.653 29.762 -0.835 0.000 1.757 147 H HN 0.541 nan 8.280 nan 0.000 0.546 148 E N 1.141 121.398 120.200 0.094 0.000 2.392 148 E HA 0.611 4.934 4.350 -0.044 0.000 0.279 148 E C -1.390 175.316 176.600 0.177 0.000 0.964 148 E CA -1.152 55.336 56.400 0.147 0.000 0.777 148 E CB 3.164 32.946 29.700 0.137 0.000 1.249 148 E HN 0.626 nan 8.360 nan 0.000 0.449 149 K N 0.897 121.403 120.400 0.176 0.000 2.642 149 K HA 0.379 4.673 4.320 -0.044 0.000 0.290 149 K C -1.453 175.219 176.600 0.119 0.000 1.006 149 K CA -1.100 55.278 56.287 0.153 0.000 0.869 149 K CB 1.103 33.715 32.500 0.187 0.000 1.499 149 K HN 0.376 nan 8.250 nan 0.000 0.403 150 N N 1.611 120.362 118.700 0.085 0.000 2.488 150 N HA 0.190 4.904 4.740 -0.044 0.000 0.274 150 N C 0.082 175.631 175.510 0.065 0.000 1.111 150 N CA -0.435 52.657 53.050 0.069 0.000 0.974 150 N CB 0.720 39.233 38.487 0.043 0.000 1.089 150 N HN 0.736 nan 8.380 nan 0.000 0.465 151 L N 2.349 123.621 121.223 0.082 0.000 2.585 151 L HA 0.302 4.615 4.340 -0.044 0.000 0.226 151 L C 1.283 178.227 176.870 0.123 0.000 1.113 151 L CA 0.148 55.039 54.840 0.085 0.000 0.876 151 L CB -0.651 41.465 42.059 0.095 0.000 1.072 151 L HN 0.817 nan 8.230 nan 0.000 0.468 152 G N -1.119 107.729 108.800 0.080 0.000 2.757 152 G HA2 -0.302 3.632 3.960 -0.044 0.000 0.638 152 G HA3 -0.302 3.632 3.960 -0.044 0.000 0.638 152 G C -0.157 174.822 174.900 0.132 0.000 1.344 152 G CA -0.304 44.791 45.100 -0.009 0.000 0.855 152 G HN 0.197 nan 8.290 nan 0.000 0.537 153 Y N -1.603 118.696 120.300 -0.002 0.000 4.324 153 Y HA -0.112 4.411 4.550 -0.044 0.000 0.224 153 Y C 2.379 178.291 175.900 0.019 0.000 1.113 153 Y CA 2.341 60.444 58.100 0.005 0.000 1.887 153 Y CB -1.622 36.837 38.460 -0.001 0.000 1.602 153 Y HN 2.736 nan 8.280 nan 0.000 0.654 154 G N -0.499 108.362 108.800 0.101 0.000 2.160 154 G HA2 -0.280 3.654 3.960 -0.044 0.000 0.251 154 G HA3 -0.280 3.654 3.960 -0.044 0.000 0.251 154 G C -0.160 174.803 174.900 0.105 0.000 1.008 154 G CA 0.384 45.535 45.100 0.085 0.000 0.724 154 G HN 0.512 nan 8.290 nan 0.000 0.514 155 L N -0.927 120.374 121.223 0.129 0.000 2.333 155 L HA 0.895 5.208 4.340 -0.044 0.000 0.263 155 L C 0.587 177.529 176.870 0.120 0.000 1.014 155 L CA -1.443 53.476 54.840 0.131 0.000 0.820 155 L CB 2.062 44.211 42.059 0.151 0.000 1.352 155 L HN 0.431 nan 8.230 nan 0.000 0.421 156 R N 1.544 122.118 120.500 0.124 0.000 2.817 156 R HA 0.906 5.219 4.340 -0.044 0.000 0.268 156 R C -1.334 175.057 176.300 0.152 0.000 1.027 156 R CA -1.027 55.148 56.100 0.123 0.000 0.928 156 R CB 2.138 32.501 30.300 0.105 0.000 1.228 156 R HN 0.532 nan 8.270 nan 0.000 0.469 157 M N -0.010 119.691 119.600 0.169 0.000 2.501 157 M HA 0.577 5.030 4.480 -0.044 0.000 0.293 157 M C -1.647 174.792 176.300 0.232 0.000 1.192 157 M CA -0.446 54.982 55.300 0.212 0.000 0.886 157 M CB 2.723 35.465 32.600 0.238 0.000 1.710 157 M HN 0.660 nan 8.290 nan 0.000 0.457 158 K N 1.631 122.192 120.400 0.269 0.000 2.482 158 K HA 0.890 5.184 4.320 -0.044 0.000 0.251 158 K C -1.235 175.611 176.600 0.410 0.000 0.936 158 K CA -0.438 56.040 56.287 0.318 0.000 0.791 158 K CB 2.053 34.713 32.500 0.267 0.000 1.213 158 K HN 1.153 nan 8.250 nan 0.000 0.428 159 G N 2.786 111.853 108.800 0.445 0.000 2.600 159 G HA2 0.575 4.508 3.960 -0.044 0.000 0.293 159 G HA3 0.575 4.508 3.960 -0.044 0.000 0.293 159 G C -1.995 172.798 174.900 -0.179 0.000 1.408 159 G CA -0.732 44.464 45.100 0.160 0.000 0.782 159 G HN 0.654 nan 8.290 nan 0.000 0.482 160 I N -0.764 119.356 120.570 -0.749 0.000 2.913 160 I HA 0.816 4.959 4.170 -0.044 0.000 0.302 160 I C -1.585 174.054 176.117 -0.797 0.000 1.246 160 I CA -1.399 59.438 61.300 -0.772 0.000 1.010 160 I CB 2.272 39.450 38.000 -1.371 0.000 1.259 160 I HN 0.715 nan 8.210 nan 0.000 0.434 161 M N 6.037 125.297 119.600 -0.567 0.000 2.326 161 M HA 0.406 4.859 4.480 -0.044 0.000 0.292 161 M C -0.851 175.337 176.300 -0.188 0.000 1.081 161 M CA -0.367 54.633 55.300 -0.499 0.000 0.919 161 M CB 2.026 34.199 32.600 -0.712 0.000 1.634 161 M HN 0.798 nan 8.290 nan 0.000 0.451 162 T N 0.512 114.968 114.554 -0.163 0.000 2.788 162 T HA 0.272 4.596 4.350 -0.044 0.000 0.287 162 T C 0.987 175.645 174.700 -0.070 0.000 1.007 162 T CA -0.085 61.966 62.100 -0.082 0.000 1.005 162 T CB 0.865 69.682 68.868 -0.085 0.000 1.012 162 T HN 0.757 nan 8.240 nan 0.000 0.530 163 S N -0.820 114.830 115.700 -0.083 0.000 2.575 163 S HA 0.469 4.913 4.470 -0.044 0.000 0.215 163 S C 0.855 175.312 174.600 -0.239 0.000 0.966 163 S CA -0.348 57.769 58.200 -0.138 0.000 0.911 163 S CB -0.382 62.722 63.200 -0.161 0.000 0.780 163 S HN 1.071 nan 8.310 nan 0.000 0.514 164 A N 0.883 123.607 122.820 -0.160 0.000 2.248 164 A HA 0.777 5.071 4.320 -0.044 0.000 0.316 164 A C 1.497 179.109 177.584 0.047 0.000 1.101 164 A CA -0.260 51.680 52.037 -0.162 0.000 0.875 164 A CB -0.223 18.714 19.000 -0.105 0.000 1.207 164 A HN 0.319 nan 8.150 nan 0.000 0.504 165 G N -1.015 107.873 108.800 0.147 0.000 2.448 165 G HA2 -0.011 3.923 3.960 -0.044 0.000 0.219 165 G HA3 -0.011 3.923 3.960 -0.044 0.000 0.219 165 G C 0.387 175.346 174.900 0.097 0.000 1.127 165 G CA 0.750 45.991 45.100 0.235 0.000 0.766 165 G HN 0.740 nan 8.290 nan 0.000 0.552 166 E N 0.902 121.120 120.200 0.030 0.000 2.167 166 E HA 0.534 4.858 4.350 -0.044 0.000 0.247 166 E C -0.138 176.426 176.600 -0.060 0.000 0.961 166 E CA -0.595 55.793 56.400 -0.020 0.000 0.797 166 E CB 1.230 30.912 29.700 -0.030 0.000 1.182 166 E HN 0.263 nan 8.360 nan 0.000 0.437 167 A N 3.456 126.234 122.820 -0.070 0.000 2.293 167 A HA 0.503 4.796 4.320 -0.044 0.000 0.302 167 A C -0.178 177.274 177.584 -0.221 0.000 1.119 167 A CA -0.528 51.435 52.037 -0.124 0.000 0.823 167 A CB 0.782 19.739 19.000 -0.072 0.000 1.097 167 A HN 0.389 nan 8.150 nan 0.000 0.491 168 K N 0.727 120.942 120.400 -0.309 0.000 2.378 168 K HA 0.596 4.889 4.320 -0.044 0.000 0.252 168 K C -1.286 175.043 176.600 -0.451 0.000 0.931 168 K CA -0.269 55.749 56.287 -0.449 0.000 0.794 168 K CB 2.296 34.342 32.500 -0.756 0.000 1.181 168 K HN 0.768 nan 8.250 nan 0.000 0.425 169 M N 2.845 122.209 119.600 -0.394 0.000 2.204 169 M HA 0.203 4.657 4.480 -0.044 0.000 0.293 169 M C -1.751 174.383 176.300 -0.278 0.000 0.994 169 M CA -0.433 54.627 55.300 -0.400 0.000 0.925 169 M CB 1.949 34.345 32.600 -0.339 0.000 1.577 169 M HN 0.615 nan 8.290 nan 0.000 0.439 170 Q N 5.258 124.894 119.800 -0.274 0.000 2.330 170 Q HA 0.728 5.041 4.340 -0.044 0.000 0.269 170 Q C -1.947 174.016 176.000 -0.062 0.000 1.022 170 Q CA -0.566 55.196 55.803 -0.068 0.000 0.796 170 Q CB 1.775 30.592 28.738 0.131 0.000 1.271 170 Q HN 0.843 nan 8.270 nan 0.000 0.450 171 I N 2.743 123.360 120.570 0.079 0.000 2.769 171 I HA 0.470 4.613 4.170 -0.044 0.000 0.298 171 I C -0.974 175.280 176.117 0.229 0.000 1.128 171 I CA -0.877 60.521 61.300 0.163 0.000 1.031 171 I CB 2.460 40.570 38.000 0.183 0.000 1.235 171 I HN 0.456 nan 8.210 nan 0.000 0.423 172 K N 5.979 126.533 120.400 0.257 0.000 2.397 172 K HA 0.574 4.868 4.320 -0.044 0.000 0.253 172 K C -1.596 175.147 176.600 0.238 0.000 0.932 172 K CA -0.596 55.826 56.287 0.226 0.000 0.795 172 K CB 1.641 34.255 32.500 0.189 0.000 1.159 172 K HN 0.445 nan 8.250 nan 0.000 0.424 173 I N 3.343 124.071 120.570 0.264 0.000 2.354 173 I HA 0.244 4.387 4.170 -0.044 0.000 0.286 173 I C -0.426 175.817 176.117 0.210 0.000 1.007 173 I CA -0.448 61.023 61.300 0.284 0.000 1.167 173 I CB 1.053 39.336 38.000 0.472 0.000 1.320 173 I HN 0.516 nan 8.210 nan 0.000 0.458 174 S N 6.723 122.520 115.700 0.161 0.000 2.532 174 S HA 0.701 5.144 4.470 -0.044 0.000 0.301 174 S C 0.086 174.752 174.600 0.110 0.000 1.083 174 S CA -0.877 57.391 58.200 0.114 0.000 1.025 174 S CB 2.693 65.945 63.200 0.086 0.000 1.056 174 S HN 0.678 nan 8.310 nan 0.000 0.494 175 R N 0.000 120.553 120.500 0.089 0.000 2.786 175 R HA 0.000 4.314 4.340 -0.044 0.000 0.208 175 R CA 0.000 56.150 56.100 0.083 0.000 0.921 175 R CB 0.000 30.349 30.300 0.081 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535