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 3mml_1_B DATA FIRST_RESID 1 DATA SEQUENCE STLGTVHNYG DQALLLEFDS TAEVLAWTET LREAELLGVV DIVPAARTVL DATA SEQUENCE VKLAGPRYQA PTRQRLGKLR VRPEAITHQP PGDRVDVTID VVYDGADLHE DATA SEQUENCE VASLTGXTPA QVIAAHTGTP WRVGFCGFAP GFAYLVDGDA RLQVPRRAEP DATA SEQUENCE RTSVPAGAVA LAGEFSGVYP RQSPGGWQLI GHTDAVXFDV NRDKPALLTP DATA SEQUENCE GXWVQFRAVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.829 174.600 0.381 0.000 1.055 1 S CA 0.000 58.334 58.200 0.224 0.000 1.107 1 S CB 0.000 63.357 63.200 0.262 0.000 0.593 2 T N 3.674 118.417 114.554 0.315 0.000 2.944 2 T HA 0.619 4.968 4.350 -0.002 0.000 0.284 2 T C 0.130 174.918 174.700 0.147 0.000 1.010 2 T CA -0.499 61.764 62.100 0.272 0.000 1.025 2 T CB 0.520 69.472 68.868 0.139 0.000 1.079 2 T HN 0.530 nan 8.240 nan 0.000 0.516 3 L N 1.256 122.422 121.223 -0.095 0.000 2.464 3 L HA 0.409 4.748 4.340 -0.002 0.000 0.264 3 L C 1.422 178.147 176.870 -0.242 0.000 1.199 3 L CA -0.163 54.449 54.840 -0.379 0.000 0.818 3 L CB 0.297 42.092 42.059 -0.440 0.000 1.102 3 L HN 0.799 nan 8.230 nan 0.000 0.473 4 G N 0.456 109.049 108.800 -0.345 0.000 3.182 4 G HA2 0.165 4.124 3.960 -0.002 0.000 0.167 4 G HA3 0.165 4.124 3.960 -0.002 0.000 0.167 4 G C -0.320 174.390 174.900 -0.315 0.000 1.537 4 G CA -0.270 44.662 45.100 -0.280 0.000 1.046 4 G HN 0.501 nan 8.290 nan 0.000 0.580 5 T N 0.411 114.755 114.554 -0.349 0.000 2.916 5 T HA 0.399 4.748 4.350 -0.002 0.000 0.303 5 T C -0.369 174.057 174.700 -0.456 0.000 1.025 5 T CA 0.142 62.004 62.100 -0.397 0.000 1.142 5 T CB 1.316 69.924 68.868 -0.434 0.000 0.947 5 T HN 0.204 nan 8.240 nan 0.000 0.544 6 V N 5.495 125.173 119.914 -0.394 0.000 2.357 6 V HA 0.230 4.349 4.120 -0.002 0.000 0.281 6 V C -0.072 175.884 176.094 -0.229 0.000 1.015 6 V CA -0.946 61.188 62.300 -0.276 0.000 0.827 6 V CB 0.511 32.226 31.823 -0.180 0.000 1.018 6 V HN 0.858 nan 8.190 nan 0.000 0.432 7 H N 2.674 121.710 119.070 -0.057 0.000 2.511 7 H HA 0.340 4.894 4.556 -0.002 0.000 0.346 7 H C -0.023 175.319 175.328 0.023 0.000 1.128 7 H CA -0.435 55.606 56.048 -0.012 0.000 1.342 7 H CB 1.186 30.958 29.762 0.017 0.000 1.470 7 H HN 0.448 nan 8.280 nan 0.000 0.546 8 N N 1.647 120.442 118.700 0.158 0.000 2.497 8 N HA -0.042 4.697 4.740 -0.002 0.000 0.268 8 N C -0.651 174.947 175.510 0.147 0.000 1.171 8 N CA 0.152 53.273 53.050 0.117 0.000 0.948 8 N CB 0.274 38.799 38.487 0.062 0.000 1.069 8 N HN 0.523 nan 8.380 nan 0.000 0.460 9 Y N 2.478 122.795 120.300 0.027 0.000 2.854 9 Y HA 0.410 4.959 4.550 -0.002 0.000 0.330 9 Y C 0.944 176.846 175.900 0.003 0.000 1.037 9 Y CA 0.257 58.360 58.100 0.005 0.000 1.263 9 Y CB -0.150 38.311 38.460 0.003 0.000 1.120 9 Y HN 0.831 nan 8.280 nan 0.000 0.532 10 G N 4.062 112.804 108.800 -0.097 0.000 2.562 10 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.250 10 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.250 10 G C 0.164 175.077 174.900 0.021 0.000 1.269 10 G CA 0.300 45.371 45.100 -0.047 0.000 0.919 10 G HN 0.715 nan 8.290 nan 0.000 0.574 11 D N -0.314 120.105 120.400 0.032 0.000 2.395 11 D HA 0.138 4.777 4.640 -0.002 0.000 0.213 11 D C 1.398 177.735 176.300 0.063 0.000 1.110 11 D CA 1.059 55.083 54.000 0.039 0.000 0.835 11 D CB -0.028 40.785 40.800 0.021 0.000 0.965 11 D HN 0.981 nan 8.370 nan 0.000 0.505 12 Q N -0.573 119.279 119.800 0.086 0.000 2.074 12 Q HA 0.632 4.971 4.340 -0.002 0.000 0.265 12 Q C -0.601 175.464 176.000 0.108 0.000 0.855 12 Q CA -0.764 55.099 55.803 0.100 0.000 1.083 12 Q CB 0.859 29.654 28.738 0.095 0.000 1.260 12 Q HN 0.110 nan 8.270 nan 0.000 0.427 13 A N 0.855 123.749 122.820 0.124 0.000 2.586 13 A HA 0.793 5.112 4.320 -0.002 0.000 0.290 13 A C -1.984 175.675 177.584 0.126 0.000 1.086 13 A CA -0.727 51.376 52.037 0.110 0.000 0.665 13 A CB 1.312 20.383 19.000 0.118 0.000 1.279 13 A HN 0.259 nan 8.150 nan 0.000 0.423 14 L N 0.411 121.680 121.223 0.077 0.000 2.431 14 L HA 0.615 4.954 4.340 -0.002 0.000 0.266 14 L C -1.355 175.536 176.870 0.033 0.000 0.978 14 L CA -0.647 54.239 54.840 0.076 0.000 0.822 14 L CB 2.090 44.173 42.059 0.040 0.000 1.310 14 L HN 0.645 nan 8.230 nan 0.000 0.409 15 L N 3.838 125.111 121.223 0.083 0.000 2.298 15 L HA 0.556 4.895 4.340 -0.002 0.000 0.284 15 L C -1.136 175.735 176.870 0.000 0.000 1.013 15 L CA -0.209 54.655 54.840 0.041 0.000 0.824 15 L CB 1.227 43.365 42.059 0.132 0.000 1.221 15 L HN 0.360 nan 8.230 nan 0.000 0.418 16 L N 4.792 125.954 121.223 -0.102 0.000 2.289 16 L HA 0.462 4.801 4.340 -0.002 0.000 0.285 16 L C 0.182 176.749 176.870 -0.505 0.000 1.049 16 L CA 0.112 54.756 54.840 -0.326 0.000 0.804 16 L CB 1.315 43.228 42.059 -0.243 0.000 1.195 16 L HN 0.569 nan 8.230 nan 0.000 0.428 17 E N 2.737 122.524 120.200 -0.688 0.000 2.231 17 E HA 0.602 4.951 4.350 -0.002 0.000 0.277 17 E C -1.345 174.650 176.600 -1.008 0.000 0.999 17 E CA -0.391 55.666 56.400 -0.572 0.000 0.827 17 E CB 1.388 30.923 29.700 -0.276 0.000 1.101 17 E HN 0.244 nan 8.360 nan 0.000 0.393 18 F N 0.326 120.243 119.950 -0.055 0.000 2.613 18 F HA 0.221 4.747 4.527 -0.003 0.000 0.314 18 F C 0.780 176.585 175.800 0.009 0.000 1.075 18 F CA -0.871 57.108 58.000 -0.035 0.000 0.945 18 F CB 1.430 40.421 39.000 -0.014 0.000 1.310 18 F HN 0.331 nan 8.300 nan 0.000 0.467 19 D N 0.050 120.580 120.400 0.217 0.000 2.348 19 D HA 0.068 4.707 4.640 -0.002 0.000 0.211 19 D C 0.182 176.567 176.300 0.142 0.000 0.998 19 D CA 0.766 54.849 54.000 0.138 0.000 0.873 19 D CB 0.372 41.235 40.800 0.104 0.000 0.925 19 D HN 0.399 nan 8.370 nan 0.000 0.524 20 S N -2.190 113.618 115.700 0.181 0.000 2.570 20 S HA 0.284 4.753 4.470 -0.002 0.000 0.270 20 S C 0.729 175.428 174.600 0.165 0.000 1.149 20 S CA -0.655 57.634 58.200 0.148 0.000 0.837 20 S CB 1.782 65.052 63.200 0.117 0.000 1.124 20 S HN -0.175 nan 8.310 nan 0.000 0.465 21 T N 1.558 116.217 114.554 0.176 0.000 2.821 21 T HA 0.030 4.379 4.350 -0.002 0.000 0.267 21 T C 2.176 176.972 174.700 0.160 0.000 1.046 21 T CA 1.563 63.799 62.100 0.227 0.000 1.139 21 T CB -0.792 68.309 68.868 0.388 0.000 0.871 21 T HN 0.911 nan 8.240 nan 0.000 0.454 22 A N 1.801 124.701 122.820 0.134 0.000 1.908 22 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 22 A C 2.209 179.824 177.584 0.053 0.000 1.181 22 A CA 1.710 53.811 52.037 0.108 0.000 0.627 22 A CB -0.529 18.543 19.000 0.120 0.000 0.818 22 A HN 0.569 nan 8.150 nan 0.000 0.445 23 E N -0.595 119.635 120.200 0.049 0.000 2.107 23 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 23 E C 1.986 178.435 176.600 -0.251 0.000 0.982 23 E CA 1.018 57.420 56.400 0.003 0.000 0.809 23 E CB -0.222 29.543 29.700 0.108 0.000 0.756 23 E HN 0.381 nan 8.360 nan 0.000 0.459 24 V N 1.589 121.347 119.914 -0.261 0.000 2.287 24 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 24 V C 2.280 178.282 176.094 -0.152 0.000 1.053 24 V CA 1.611 63.726 62.300 -0.308 0.000 1.027 24 V CB -0.426 31.348 31.823 -0.082 0.000 0.646 24 V HN 0.275 nan 8.190 nan 0.000 0.447 25 L N -0.108 121.090 121.223 -0.041 0.000 2.093 25 L HA -0.123 4.215 4.340 -0.002 0.000 0.208 25 L C 2.697 179.536 176.870 -0.052 0.000 1.085 25 L CA 1.497 56.337 54.840 -0.000 0.000 0.755 25 L CB -0.829 41.267 42.059 0.063 0.000 0.904 25 L HN 0.354 nan 8.230 nan 0.000 0.435 26 A N -0.625 122.135 122.820 -0.100 0.000 1.898 26 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 26 A C 1.918 179.317 177.584 -0.309 0.000 1.181 26 A CA 1.257 53.173 52.037 -0.201 0.000 0.620 26 A CB -0.872 17.983 19.000 -0.242 0.000 0.819 26 A HN 0.493 nan 8.150 nan 0.000 0.442 27 W N 0.241 121.394 121.300 -0.244 0.000 2.436 27 W HA -0.042 4.617 4.660 -0.003 0.000 0.284 27 W C 2.553 179.000 176.519 -0.120 0.000 1.225 27 W CA 1.631 58.848 57.345 -0.212 0.000 1.271 27 W CB -0.512 28.692 29.460 -0.427 0.000 1.114 27 W HN 0.235 nan 8.180 nan 0.000 0.559 28 T N 0.131 114.720 114.554 0.059 0.000 2.684 28 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 28 T C 1.527 176.237 174.700 0.018 0.000 1.036 28 T CA 1.577 63.703 62.100 0.044 0.000 1.148 28 T CB -0.226 68.652 68.868 0.016 0.000 0.863 28 T HN -0.003 nan 8.240 nan 0.000 0.436 29 E N 0.918 121.102 120.200 -0.027 0.000 2.072 29 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 29 E C 2.571 179.141 176.600 -0.051 0.000 0.985 29 E CA 1.144 57.520 56.400 -0.041 0.000 0.801 29 E CB -0.905 28.761 29.700 -0.058 0.000 0.750 29 E HN 0.463 nan 8.360 nan 0.000 0.452 30 T N 2.010 116.507 114.554 -0.096 0.000 2.665 30 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 30 T C 2.166 176.870 174.700 0.007 0.000 1.035 30 T CA 1.153 63.192 62.100 -0.100 0.000 1.151 30 T CB -0.345 68.364 68.868 -0.264 0.000 0.862 30 T HN 0.078 nan 8.240 nan 0.000 0.438 31 L N 0.123 121.391 121.223 0.075 0.000 2.046 31 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 31 L C 2.885 179.782 176.870 0.046 0.000 1.077 31 L CA 1.295 56.192 54.840 0.095 0.000 0.747 31 L CB -0.413 41.725 42.059 0.131 0.000 0.896 31 L HN 0.123 nan 8.230 nan 0.000 0.432 32 R N 0.223 120.740 120.500 0.028 0.000 2.081 32 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 32 R C 2.144 178.447 176.300 0.005 0.000 1.131 32 R CA 1.592 57.700 56.100 0.013 0.000 0.960 32 R CB -0.022 30.283 30.300 0.009 0.000 0.856 32 R HN 0.394 nan 8.270 nan 0.000 0.436 33 E N -0.568 119.631 120.200 -0.002 0.000 2.208 33 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 33 E C 1.761 178.361 176.600 -0.000 0.000 0.988 33 E CA 0.841 57.237 56.400 -0.007 0.000 0.828 33 E CB 0.036 29.723 29.700 -0.022 0.000 0.763 33 E HN 0.417 nan 8.360 nan 0.000 0.478 34 A N 1.076 123.902 122.820 0.010 0.000 2.067 34 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 34 A C 0.617 178.210 177.584 0.015 0.000 1.158 34 A CA 0.564 52.613 52.037 0.019 0.000 0.661 34 A CB -0.247 18.777 19.000 0.040 0.000 0.801 34 A HN 0.244 nan 8.150 nan 0.000 0.452 35 E N -0.926 119.280 120.200 0.009 0.000 2.228 35 E HA -0.197 4.152 4.350 -0.002 0.000 0.213 35 E C -0.948 175.650 176.600 -0.004 0.000 1.282 35 E CA 0.129 56.529 56.400 0.000 0.000 0.707 35 E CB -1.671 28.029 29.700 -0.001 0.000 1.150 35 E HN 0.657 nan 8.360 nan 0.000 0.362 36 L N 0.703 121.925 121.223 -0.001 0.000 2.485 36 L HA 0.041 4.380 4.340 -0.002 0.000 0.275 36 L C 0.799 177.642 176.870 -0.044 0.000 1.207 36 L CA -0.235 54.603 54.840 -0.003 0.000 0.855 36 L CB 0.073 42.139 42.059 0.012 0.000 1.114 36 L HN 0.226 nan 8.230 nan 0.000 0.485 37 L N 3.545 124.748 121.223 -0.033 0.000 2.499 37 L HA 0.306 4.645 4.340 -0.002 0.000 0.273 37 L C 1.076 177.754 176.870 -0.321 0.000 1.195 37 L CA 1.420 56.209 54.840 -0.086 0.000 0.882 37 L CB 0.536 42.623 42.059 0.046 0.000 1.133 37 L HN 0.811 nan 8.230 nan 0.000 0.483 38 G N 3.025 111.462 108.800 -0.606 0.000 2.176 38 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.253 38 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.253 38 G C 0.167 174.751 174.900 -0.527 0.000 0.979 38 G CA 0.028 44.430 45.100 -1.163 0.000 0.641 38 G HN 0.669 nan 8.290 nan 0.000 0.530 39 V N 1.185 120.936 119.914 -0.272 0.000 2.470 39 V HA 0.298 4.417 4.120 -0.002 0.000 0.276 39 V C 1.661 177.690 176.094 -0.108 0.000 1.040 39 V CA 0.445 62.663 62.300 -0.136 0.000 1.008 39 V CB 1.451 33.231 31.823 -0.071 0.000 0.990 39 V HN 0.139 nan 8.190 nan 0.000 0.477 40 V N 3.105 122.973 119.914 -0.077 0.000 2.685 40 V HA 0.186 4.305 4.120 -0.002 0.000 0.244 40 V C 0.429 176.505 176.094 -0.030 0.000 1.054 40 V CA 1.141 63.412 62.300 -0.049 0.000 1.076 40 V CB 0.203 32.005 31.823 -0.034 0.000 0.725 40 V HN 0.959 nan 8.190 nan 0.000 0.467 41 D N -1.813 118.571 120.400 -0.027 0.000 2.654 41 D HA 0.451 5.090 4.640 -0.002 0.000 0.231 41 D C -1.503 174.785 176.300 -0.020 0.000 1.239 41 D CA -0.345 53.644 54.000 -0.019 0.000 0.790 41 D CB 2.124 42.914 40.800 -0.016 0.000 1.480 41 D HN 0.019 nan 8.370 nan 0.000 0.442 42 I N 1.785 122.348 120.570 -0.012 0.000 2.411 42 I HA 0.302 4.471 4.170 -0.002 0.000 0.284 42 I C -0.381 175.726 176.117 -0.017 0.000 1.012 42 I CA -0.823 60.472 61.300 -0.008 0.000 1.119 42 I CB 1.926 39.933 38.000 0.012 0.000 1.261 42 I HN 0.054 nan 8.210 nan 0.000 0.448 43 V N 8.342 128.230 119.914 -0.043 0.000 2.240 43 V HA 0.280 4.399 4.120 -0.002 0.000 0.265 43 V C -2.015 174.011 176.094 -0.113 0.000 1.073 43 V CA -1.583 60.677 62.300 -0.067 0.000 0.857 43 V CB 0.242 32.012 31.823 -0.088 0.000 1.114 43 V HN 0.536 nan 8.190 nan 0.000 0.469 44 P HA 0.530 nan 4.420 nan 0.000 0.272 44 P C -0.338 176.584 177.300 -0.629 0.000 1.223 44 P CA 0.192 63.127 63.100 -0.274 0.000 0.784 44 P CB 2.098 33.686 31.700 -0.187 0.000 0.923 45 A N 1.293 123.587 122.820 -0.877 0.000 2.535 45 A HA 0.647 4.966 4.320 -0.002 0.000 0.296 45 A C 1.261 178.230 177.584 -1.024 0.000 1.248 45 A CA 0.036 51.346 52.037 -1.211 0.000 0.686 45 A CB 0.095 18.800 19.000 -0.491 0.000 1.315 45 A HN 0.349 nan 8.150 nan 0.000 0.460 46 A N -0.692 121.865 122.820 -0.438 0.000 1.892 46 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 46 A C 1.545 179.215 177.584 0.143 0.000 1.188 46 A CA 1.972 54.089 52.037 0.133 0.000 0.631 46 A CB -0.303 18.914 19.000 0.363 0.000 0.822 46 A HN 0.501 nan 8.150 nan 0.000 0.447 47 R N -0.913 119.629 120.500 0.069 0.000 2.569 47 R HA 0.171 4.510 4.340 -0.002 0.000 0.422 47 R C -0.501 175.876 176.300 0.127 0.000 0.980 47 R CA 0.872 57.050 56.100 0.129 0.000 1.164 47 R CB 0.060 30.434 30.300 0.123 0.000 1.520 47 R HN 0.676 nan 8.270 nan 0.000 0.567 48 T N -3.368 111.231 114.554 0.075 0.000 2.816 48 T HA 0.627 4.976 4.350 -0.002 0.000 0.299 48 T C -0.764 173.982 174.700 0.076 0.000 1.230 48 T CA -0.692 61.455 62.100 0.078 0.000 1.007 48 T CB 2.560 71.415 68.868 -0.023 0.000 1.289 48 T HN -0.210 nan 8.240 nan 0.000 0.508 49 V N 1.674 121.654 119.914 0.110 0.000 2.525 49 V HA 0.495 4.614 4.120 -0.002 0.000 0.299 49 V C -0.677 175.407 176.094 -0.017 0.000 1.034 49 V CA -0.881 61.458 62.300 0.065 0.000 0.863 49 V CB 1.679 33.618 31.823 0.194 0.000 0.999 49 V HN 0.921 nan 8.190 nan 0.000 0.423 50 L N 5.797 126.966 121.223 -0.089 0.000 2.257 50 L HA 0.591 4.930 4.340 -0.002 0.000 0.290 50 L C -0.788 176.030 176.870 -0.088 0.000 1.044 50 L CA -0.394 54.355 54.840 -0.151 0.000 0.810 50 L CB 1.682 43.580 42.059 -0.269 0.000 1.193 50 L HN 0.476 nan 8.230 nan 0.000 0.425 51 V N 5.982 125.863 119.914 -0.054 0.000 2.318 51 V HA 0.288 4.407 4.120 -0.002 0.000 0.271 51 V C 0.170 176.250 176.094 -0.023 0.000 1.030 51 V CA -0.768 61.520 62.300 -0.020 0.000 0.844 51 V CB 1.182 33.012 31.823 0.011 0.000 1.015 51 V HN 0.668 nan 8.190 nan 0.000 0.460 52 K N 5.719 126.101 120.400 -0.029 0.000 2.201 52 K HA 0.661 4.980 4.320 -0.002 0.000 0.278 52 K C -0.881 175.714 176.600 -0.010 0.000 1.027 52 K CA -0.401 55.877 56.287 -0.015 0.000 0.909 52 K CB 1.602 34.088 32.500 -0.023 0.000 1.062 52 K HN 0.485 nan 8.250 nan 0.000 0.465 53 L N 1.107 122.340 121.223 0.017 0.000 2.322 53 L HA 0.373 4.712 4.340 -0.002 0.000 0.269 53 L C 1.166 178.059 176.870 0.038 0.000 1.012 53 L CA -0.606 54.241 54.840 0.012 0.000 0.815 53 L CB 1.647 43.757 42.059 0.086 0.000 1.295 53 L HN 0.723 nan 8.230 nan 0.000 0.438 54 A N 1.167 123.990 122.820 0.005 0.000 2.121 54 A HA 0.412 4.731 4.320 -0.002 0.000 0.218 54 A C 0.855 178.559 177.584 0.201 0.000 1.154 54 A CA 1.194 53.274 52.037 0.072 0.000 0.679 54 A CB -0.398 18.597 19.000 -0.008 0.000 0.795 54 A HN 0.885 nan 8.150 nan 0.000 0.458 55 G N -3.102 105.876 108.800 0.296 0.000 2.489 55 G HA2 0.417 4.376 3.960 -0.002 0.000 0.291 55 G HA3 0.417 4.376 3.960 -0.002 0.000 0.291 55 G C -2.721 172.274 174.900 0.158 0.000 1.487 55 G CA -0.246 44.973 45.100 0.198 0.000 0.795 55 G HN -0.170 nan 8.290 nan 0.000 0.513 56 P HA -0.097 nan 4.420 nan 0.000 0.219 56 P C 1.953 179.251 177.300 -0.004 0.000 1.146 56 P CA 1.154 64.278 63.100 0.039 0.000 0.808 56 P CB 0.084 31.794 31.700 0.016 0.000 0.779 57 R N -1.089 119.354 120.500 -0.095 0.000 2.159 57 R HA -0.183 4.156 4.340 -0.002 0.000 0.237 57 R C 1.348 177.503 176.300 -0.242 0.000 1.131 57 R CA 1.645 57.614 56.100 -0.218 0.000 0.982 57 R CB -1.531 28.560 30.300 -0.349 0.000 0.868 57 R HN 0.197 nan 8.270 nan 0.000 0.453 58 Y N 1.175 121.484 120.300 0.016 0.000 2.519 58 Y HA 0.030 4.579 4.550 -0.002 0.000 0.287 58 Y C 2.602 178.513 175.900 0.019 0.000 1.128 58 Y CA 0.639 58.749 58.100 0.017 0.000 1.282 58 Y CB -0.288 38.183 38.460 0.019 0.000 1.027 58 Y HN 0.210 nan 8.280 nan 0.000 0.551 59 Q N 0.509 120.387 119.800 0.130 0.000 1.975 59 Q HA -0.248 4.091 4.340 -0.002 0.000 0.205 59 Q C 2.491 178.531 176.000 0.066 0.000 0.990 59 Q CA 2.012 57.870 55.803 0.092 0.000 0.845 59 Q CB -0.253 28.527 28.738 0.070 0.000 0.913 59 Q HN 0.470 nan 8.270 nan 0.000 0.420 60 A N 0.779 123.624 122.820 0.041 0.000 1.877 60 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 60 A C -0.492 177.114 177.584 0.038 0.000 1.186 60 A CA 1.400 53.455 52.037 0.029 0.000 0.620 60 A CB -1.601 17.407 19.000 0.013 0.000 0.822 60 A HN 0.417 nan 8.150 nan 0.000 0.443 61 P HA -0.085 nan 4.420 nan 0.000 0.217 61 P C 1.357 178.703 177.300 0.077 0.000 1.150 61 P CA 1.740 64.876 63.100 0.061 0.000 0.832 61 P CB -0.245 31.499 31.700 0.074 0.000 0.787 62 T N -0.776 113.836 114.554 0.095 0.000 2.857 62 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 62 T C 1.876 176.611 174.700 0.057 0.000 1.048 62 T CA 0.936 63.086 62.100 0.083 0.000 1.139 62 T CB -0.430 68.492 68.868 0.091 0.000 0.874 62 T HN 0.130 nan 8.240 nan 0.000 0.455 63 R N 1.037 121.565 120.500 0.046 0.000 2.083 63 R HA -0.167 4.172 4.340 -0.002 0.000 0.237 63 R C 2.555 178.869 176.300 0.023 0.000 1.137 63 R CA 1.789 57.903 56.100 0.024 0.000 0.951 63 R CB -0.261 30.047 30.300 0.015 0.000 0.851 63 R HN 0.473 nan 8.270 nan 0.000 0.434 64 Q N 0.270 120.088 119.800 0.030 0.000 2.050 64 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 64 Q C 2.107 178.132 176.000 0.041 0.000 0.980 64 Q CA 1.815 57.636 55.803 0.030 0.000 0.840 64 Q CB 0.021 28.777 28.738 0.029 0.000 0.898 64 Q HN 0.363 nan 8.270 nan 0.000 0.424 65 R N -0.294 120.236 120.500 0.050 0.000 2.096 65 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 65 R C 2.290 178.634 176.300 0.073 0.000 1.127 65 R CA 1.086 57.221 56.100 0.059 0.000 0.968 65 R CB -0.261 30.076 30.300 0.062 0.000 0.861 65 R HN 0.226 nan 8.270 nan 0.000 0.440 66 L N -0.002 121.264 121.223 0.071 0.000 2.079 66 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 66 L C 2.341 179.264 176.870 0.089 0.000 1.081 66 L CA 1.948 56.840 54.840 0.086 0.000 0.752 66 L CB -1.143 40.941 42.059 0.043 0.000 0.896 66 L HN 0.290 nan 8.230 nan 0.000 0.433 67 G N -1.491 107.343 108.800 0.056 0.000 2.471 67 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.219 67 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.219 67 G C 1.700 176.647 174.900 0.078 0.000 1.125 67 G CA 0.468 45.599 45.100 0.052 0.000 0.775 67 G HN 0.360 nan 8.290 nan 0.000 0.548 68 K N -1.010 119.441 120.400 0.085 0.000 2.393 68 K HA 0.244 4.563 4.320 -0.002 0.000 0.193 68 K C -0.066 176.597 176.600 0.105 0.000 1.026 68 K CA -0.501 55.834 56.287 0.081 0.000 1.064 68 K CB 0.286 32.821 32.500 0.060 0.000 0.833 68 K HN 0.108 nan 8.250 nan 0.000 0.521 69 L N 1.297 122.615 121.223 0.158 0.000 2.397 69 L HA 0.198 4.537 4.340 -0.002 0.000 0.271 69 L C -0.196 176.815 176.870 0.236 0.000 1.148 69 L CA 0.338 55.294 54.840 0.193 0.000 0.825 69 L CB 0.810 43.049 42.059 0.301 0.000 1.117 69 L HN -0.111 nan 8.230 nan 0.000 0.456 70 R N 1.138 121.681 120.500 0.071 0.000 2.621 70 R HA 0.482 4.821 4.340 -0.002 0.000 0.292 70 R C -1.222 174.897 176.300 -0.302 0.000 0.969 70 R CA -0.772 55.331 56.100 0.004 0.000 0.887 70 R CB 1.970 32.278 30.300 0.014 0.000 1.180 70 R HN 0.336 nan 8.270 nan 0.000 0.450 71 V N 5.567 125.146 119.914 -0.558 0.000 2.441 71 V HA -0.074 4.045 4.120 -0.002 0.000 0.279 71 V C 1.561 177.411 176.094 -0.408 0.000 0.990 71 V CA 0.785 62.576 62.300 -0.848 0.000 1.116 71 V CB 0.100 31.354 31.823 -0.948 0.000 0.977 71 V HN 0.690 nan 8.190 nan 0.000 0.470 72 R N 6.106 126.391 120.500 -0.358 0.000 2.112 72 R HA -0.114 4.225 4.340 -0.002 0.000 0.242 72 R C -0.349 175.857 176.300 -0.157 0.000 1.137 72 R CA 2.447 58.424 56.100 -0.204 0.000 0.944 72 R CB -0.952 29.249 30.300 -0.165 0.000 0.857 72 R HN 0.827 nan 8.270 nan 0.000 0.435 73 P HA -0.004 nan 4.420 nan 0.000 0.209 73 P C 0.239 177.483 177.300 -0.094 0.000 1.185 73 P CA 0.527 63.559 63.100 -0.113 0.000 0.902 73 P CB 0.097 31.733 31.700 -0.106 0.000 0.750 74 E N -1.151 118.991 120.200 -0.098 0.000 4.289 74 E HA -0.169 4.180 4.350 -0.002 0.000 0.351 74 E C -0.242 176.342 176.600 -0.026 0.000 0.606 74 E CA 1.042 57.409 56.400 -0.054 0.000 1.464 74 E CB -1.932 27.746 29.700 -0.036 0.000 1.831 74 E HN 0.384 nan 8.360 nan 0.000 0.400 75 A N 1.446 124.244 122.820 -0.036 0.000 2.267 75 A HA 0.664 4.983 4.320 -0.002 0.000 0.315 75 A C 0.239 177.792 177.584 -0.052 0.000 1.297 75 A CA -0.225 51.796 52.037 -0.028 0.000 0.865 75 A CB 0.224 19.208 19.000 -0.025 0.000 1.165 75 A HN 0.336 nan 8.150 nan 0.000 0.513 76 I N -0.609 119.920 120.570 -0.067 0.000 3.067 76 I HA 0.858 5.027 4.170 -0.002 0.000 0.312 76 I C -0.071 175.868 176.117 -0.297 0.000 1.073 76 I CA -0.688 60.534 61.300 -0.131 0.000 1.016 76 I CB 2.276 40.224 38.000 -0.087 0.000 1.227 76 I HN 0.358 nan 8.210 nan 0.000 0.456 77 T N 0.407 114.777 114.554 -0.307 0.000 2.856 77 T HA 0.519 4.868 4.350 -0.002 0.000 0.283 77 T C -0.282 174.218 174.700 -0.333 0.000 1.008 77 T CA -0.393 61.509 62.100 -0.330 0.000 0.997 77 T CB 0.517 69.344 68.868 -0.069 0.000 0.992 77 T HN 0.835 nan 8.240 nan 0.000 0.454 78 H N 3.087 122.269 119.070 0.186 0.000 2.665 78 H HA 0.380 4.936 4.556 0.000 0.000 0.248 78 H C -0.595 174.831 175.328 0.163 0.000 1.175 78 H CA -0.517 55.697 56.048 0.278 0.000 0.952 78 H CB 0.596 30.442 29.762 0.141 0.000 1.883 78 H HN 0.385 nan 8.280 nan 0.000 0.623 79 Q N 1.776 121.554 119.800 -0.037 0.000 2.309 79 Q HA 0.324 4.663 4.340 -0.002 0.000 0.273 79 Q C -2.886 172.584 176.000 -0.883 0.000 1.040 79 Q CA -1.816 53.705 55.803 -0.470 0.000 0.834 79 Q CB 3.172 31.775 28.738 -0.225 0.000 1.345 79 Q HN 0.068 nan 8.270 nan 0.000 0.414 80 P HA 0.196 nan 4.420 nan 0.000 0.276 80 P C -2.576 174.423 177.300 -0.502 0.000 1.253 80 P CA -1.394 60.982 63.100 -1.206 0.000 0.766 80 P CB 0.214 31.263 31.700 -1.085 0.000 0.845 81 P HA 0.178 nan 4.420 nan 0.000 0.276 81 P C 1.069 178.295 177.300 -0.123 0.000 1.235 81 P CA 0.607 63.613 63.100 -0.157 0.000 0.772 81 P CB 0.308 31.960 31.700 -0.080 0.000 0.871 82 G N 2.592 111.330 108.800 -0.103 0.000 2.184 82 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.264 82 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.264 82 G C 0.496 175.343 174.900 -0.089 0.000 0.975 82 G CA 0.318 45.371 45.100 -0.078 0.000 0.642 82 G HN 0.531 nan 8.290 nan 0.000 0.536 83 D N -1.323 118.997 120.400 -0.132 0.000 3.077 83 D HA -0.167 4.472 4.640 -0.002 0.000 0.217 83 D C 0.914 177.145 176.300 -0.115 0.000 1.162 83 D CA 1.692 55.606 54.000 -0.143 0.000 0.943 83 D CB -0.665 40.070 40.800 -0.107 0.000 1.122 83 D HN 0.904 nan 8.370 nan 0.000 0.413 84 R N 0.082 120.524 120.500 -0.096 0.000 2.267 84 R HA 0.463 4.802 4.340 -0.002 0.000 0.319 84 R C -0.020 176.257 176.300 -0.038 0.000 1.067 84 R CA -0.431 55.639 56.100 -0.051 0.000 0.936 84 R CB 1.749 32.033 30.300 -0.027 0.000 1.006 84 R HN -0.077 nan 8.270 nan 0.000 0.452 85 V N 3.315 123.227 119.914 -0.003 0.000 2.539 85 V HA 0.006 4.125 4.120 -0.002 0.000 0.292 85 V C 0.634 176.771 176.094 0.071 0.000 1.045 85 V CA -0.118 62.219 62.300 0.062 0.000 0.945 85 V CB 1.622 33.474 31.823 0.048 0.000 0.993 85 V HN 0.822 nan 8.190 nan 0.000 0.464 86 D N 2.811 123.279 120.400 0.115 0.000 2.149 86 D HA 0.010 4.649 4.640 -0.002 0.000 0.201 86 D C 0.204 176.520 176.300 0.027 0.000 0.972 86 D CA 1.366 55.408 54.000 0.070 0.000 0.835 86 D CB 0.853 41.702 40.800 0.082 0.000 0.966 86 D HN 0.278 nan 8.370 nan 0.000 0.476 87 V N 0.046 119.966 119.914 0.010 0.000 3.048 87 V HA 0.263 4.382 4.120 -0.002 0.000 0.303 87 V C -1.384 174.675 176.094 -0.058 0.000 1.214 87 V CA -0.455 61.828 62.300 -0.028 0.000 0.984 87 V CB 2.506 34.301 31.823 -0.047 0.000 1.054 87 V HN -0.111 nan 8.190 nan 0.000 0.430 88 T N 7.169 121.690 114.554 -0.056 0.000 2.779 88 T HA 0.625 4.974 4.350 -0.002 0.000 0.280 88 T C -0.440 174.215 174.700 -0.075 0.000 0.987 88 T CA -0.071 61.990 62.100 -0.065 0.000 0.966 88 T CB 0.955 69.813 68.868 -0.016 0.000 0.933 88 T HN 0.486 nan 8.240 nan 0.000 0.442 89 I N 2.995 123.490 120.570 -0.125 0.000 2.339 89 I HA 0.291 4.460 4.170 -0.002 0.000 0.290 89 I C -0.401 175.764 176.117 0.080 0.000 0.994 89 I CA -0.788 60.483 61.300 -0.049 0.000 1.191 89 I CB 1.361 39.298 38.000 -0.106 0.000 1.343 89 I HN 0.568 nan 8.210 nan 0.000 0.458 90 D N 5.900 126.332 120.400 0.053 0.000 2.277 90 D HA 0.385 5.024 4.640 -0.002 0.000 0.249 90 D C -0.721 175.573 176.300 -0.009 0.000 1.134 90 D CA 0.089 54.118 54.000 0.050 0.000 0.863 90 D CB 1.583 42.395 40.800 0.020 0.000 1.143 90 D HN 0.058 nan 8.370 nan 0.000 0.458 91 V N 2.838 122.722 119.914 -0.050 0.000 2.604 91 V HA 0.336 4.455 4.120 -0.002 0.000 0.305 91 V C -0.171 175.676 176.094 -0.411 0.000 1.043 91 V CA -0.968 61.135 62.300 -0.329 0.000 0.888 91 V CB 2.113 33.585 31.823 -0.585 0.000 0.995 91 V HN 0.257 nan 8.190 nan 0.000 0.429 92 V N 4.710 124.313 119.914 -0.518 0.000 2.348 92 V HA 0.268 4.387 4.120 -0.002 0.000 0.270 92 V C -0.550 175.352 176.094 -0.320 0.000 1.037 92 V CA -0.442 61.659 62.300 -0.332 0.000 0.872 92 V CB 0.628 32.236 31.823 -0.359 0.000 1.002 92 V HN 0.789 nan 8.190 nan 0.000 0.464 93 Y N 3.866 124.149 120.300 -0.030 0.000 2.724 93 Y HA 0.179 4.729 4.550 -0.001 0.000 0.354 93 Y C 0.980 176.898 175.900 0.030 0.000 1.270 93 Y CA -0.721 57.371 58.100 -0.013 0.000 1.902 93 Y CB -0.243 38.205 38.460 -0.021 0.000 1.981 93 Y HN 0.817 nan 8.280 nan 0.000 0.428 94 D N -1.299 119.180 120.400 0.131 0.000 2.538 94 D HA 0.149 4.788 4.640 -0.002 0.000 0.231 94 D C 0.896 177.267 176.300 0.118 0.000 1.229 94 D CA -0.320 53.764 54.000 0.139 0.000 0.828 94 D CB -0.098 40.791 40.800 0.149 0.000 1.035 94 D HN 0.333 nan 8.370 nan 0.000 0.495 95 G N 0.067 108.931 108.800 0.107 0.000 2.491 95 G HA2 0.336 4.295 3.960 -0.002 0.000 0.238 95 G HA3 0.336 4.295 3.960 -0.002 0.000 0.238 95 G C 1.163 176.109 174.900 0.077 0.000 1.277 95 G CA -0.128 45.018 45.100 0.076 0.000 0.851 95 G HN 0.237 nan 8.290 nan 0.000 0.573 96 A N 1.125 123.974 122.820 0.047 0.000 1.978 96 A HA -0.047 4.272 4.320 -0.002 0.000 0.220 96 A C 1.654 179.270 177.584 0.055 0.000 1.170 96 A CA 1.866 53.925 52.037 0.037 0.000 0.636 96 A CB -0.026 18.982 19.000 0.012 0.000 0.810 96 A HN 0.538 nan 8.150 nan 0.000 0.448 97 D N -0.980 119.456 120.400 0.061 0.000 2.363 97 D HA 0.111 4.750 4.640 -0.002 0.000 0.214 97 D C 1.440 177.786 176.300 0.077 0.000 1.093 97 D CA -0.165 53.874 54.000 0.064 0.000 0.837 97 D CB 0.238 41.068 40.800 0.050 0.000 0.948 97 D HN 0.323 nan 8.370 nan 0.000 0.507 98 L N 0.995 122.280 121.223 0.103 0.000 1.990 98 L HA -0.243 4.096 4.340 -0.002 0.000 0.213 98 L C 1.843 178.730 176.870 0.028 0.000 1.072 98 L CA 2.159 57.043 54.840 0.073 0.000 0.755 98 L CB -0.555 41.565 42.059 0.102 0.000 0.889 98 L HN 0.011 nan 8.230 nan 0.000 0.432 99 H N -0.941 118.136 119.070 0.012 0.000 2.423 99 H HA -0.111 4.444 4.556 -0.002 0.000 0.297 99 H C 2.198 177.529 175.328 0.006 0.000 1.075 99 H CA 1.520 57.573 56.048 0.008 0.000 1.342 99 H CB 0.007 29.775 29.762 0.009 0.000 1.395 99 H HN 0.543 nan 8.280 nan 0.000 0.530 100 E N 0.181 120.449 120.200 0.115 0.000 2.072 100 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 100 E C 2.059 178.677 176.600 0.031 0.000 0.985 100 E CA 0.988 57.425 56.400 0.063 0.000 0.801 100 E CB 0.128 29.859 29.700 0.052 0.000 0.750 100 E HN 0.199 nan 8.360 nan 0.000 0.452 101 V N 1.275 121.201 119.914 0.019 0.000 2.343 101 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 101 V C 2.414 178.500 176.094 -0.013 0.000 1.051 101 V CA 1.808 64.107 62.300 -0.001 0.000 1.036 101 V CB -0.828 30.989 31.823 -0.010 0.000 0.654 101 V HN 0.426 nan 8.190 nan 0.000 0.451 102 A N 0.031 122.832 122.820 -0.032 0.000 1.865 102 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 102 A C 2.494 180.065 177.584 -0.022 0.000 1.191 102 A CA 2.527 54.535 52.037 -0.049 0.000 0.623 102 A CB -0.892 18.045 19.000 -0.106 0.000 0.826 102 A HN 0.535 nan 8.150 nan 0.000 0.444 103 S N -0.026 115.672 115.700 -0.002 0.000 2.359 103 S HA -0.140 4.329 4.470 -0.002 0.000 0.224 103 S C 1.837 176.439 174.600 0.004 0.000 1.035 103 S CA 1.665 59.870 58.200 0.008 0.000 1.018 103 S CB -0.525 62.689 63.200 0.024 0.000 0.876 103 S HN 0.465 nan 8.310 nan 0.000 0.448 104 L N 1.255 122.480 121.223 0.004 0.000 2.093 104 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 104 L C 2.763 179.631 176.870 -0.002 0.000 1.085 104 L CA 1.480 56.321 54.840 0.002 0.000 0.755 104 L CB -0.894 41.166 42.059 0.003 0.000 0.904 104 L HN 0.474 nan 8.230 nan 0.000 0.435 105 T N -3.218 111.333 114.554 -0.005 0.000 3.100 105 T HA 0.366 4.715 4.350 -0.002 0.000 0.253 105 T C 1.055 175.749 174.700 -0.009 0.000 1.118 105 T CA 0.246 62.342 62.100 -0.007 0.000 1.058 105 T CB -0.089 68.776 68.868 -0.005 0.000 0.953 105 T HN 0.467 nan 8.240 nan 0.000 0.515 109 P HA -0.001 nan 4.420 nan 0.000 0.218 109 P C 1.738 178.949 177.300 -0.149 0.000 1.148 109 P CA 1.815 64.785 63.100 -0.216 0.000 0.822 109 P CB -0.294 31.190 31.700 -0.361 0.000 0.784 110 A N -0.224 122.529 122.820 -0.111 0.000 1.902 110 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 110 A C 2.241 179.771 177.584 -0.090 0.000 1.181 110 A CA 1.680 53.665 52.037 -0.088 0.000 0.623 110 A CB -1.305 17.661 19.000 -0.056 0.000 0.818 110 A HN 0.210 nan 8.150 nan 0.000 0.443 111 Q N -0.576 119.179 119.800 -0.075 0.000 2.167 111 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 111 Q C 2.125 178.087 176.000 -0.063 0.000 0.970 111 Q CA 1.381 57.149 55.803 -0.058 0.000 0.855 111 Q CB -0.291 28.421 28.738 -0.043 0.000 0.911 111 Q HN 0.514 nan 8.270 nan 0.000 0.438 112 V N 1.066 120.929 119.914 -0.086 0.000 2.295 112 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 112 V C 2.125 178.140 176.094 -0.131 0.000 1.049 112 V CA 1.696 63.947 62.300 -0.083 0.000 1.024 112 V CB -0.467 31.299 31.823 -0.096 0.000 0.648 112 V HN 0.333 nan 8.190 nan 0.000 0.447 113 I N 0.602 121.012 120.570 -0.266 0.000 2.179 113 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 113 I C 2.689 178.654 176.117 -0.254 0.000 1.088 113 I CA 1.645 62.633 61.300 -0.521 0.000 1.357 113 I CB -0.684 36.965 38.000 -0.584 0.000 1.051 113 I HN 0.276 nan 8.210 nan 0.000 0.409 114 A N 0.684 123.426 122.820 -0.129 0.000 1.933 114 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 114 A C 2.524 180.111 177.584 0.004 0.000 1.175 114 A CA 1.981 53.990 52.037 -0.047 0.000 0.628 114 A CB -0.852 18.125 19.000 -0.038 0.000 0.814 114 A HN 0.450 nan 8.150 nan 0.000 0.444 115 A N -1.651 121.179 122.820 0.017 0.000 1.898 115 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 115 A C 2.136 179.814 177.584 0.157 0.000 1.181 115 A CA 1.558 53.630 52.037 0.059 0.000 0.620 115 A CB -0.943 18.089 19.000 0.053 0.000 0.819 115 A HN 0.727 nan 8.150 nan 0.000 0.442 116 H N 0.239 119.372 119.070 0.104 0.000 2.387 116 H HA -0.122 4.432 4.556 -0.003 0.000 0.299 116 H C 2.187 177.752 175.328 0.395 0.000 1.090 116 H CA 2.115 58.329 56.048 0.277 0.000 1.332 116 H CB 0.165 29.986 29.762 0.098 0.000 1.386 116 H HN 0.612 nan 8.280 nan 0.000 0.516 117 T N -3.102 111.606 114.554 0.255 0.000 3.067 117 T HA 0.082 4.431 4.350 -0.002 0.000 0.257 117 T C 2.141 176.937 174.700 0.160 0.000 1.105 117 T CA 0.586 62.838 62.100 0.254 0.000 1.104 117 T CB -0.131 68.861 68.868 0.206 0.000 0.925 117 T HN 0.295 nan 8.240 nan 0.000 0.498 118 G N 1.063 109.923 108.800 0.101 0.000 2.464 118 G HA2 0.174 4.133 3.960 -0.002 0.000 0.217 118 G HA3 0.174 4.133 3.960 -0.002 0.000 0.217 118 G C 0.491 175.398 174.900 0.011 0.000 1.138 118 G CA 0.323 45.450 45.100 0.044 0.000 0.793 118 G HN 0.531 nan 8.290 nan 0.000 0.539 119 T N 2.291 116.839 114.554 -0.010 0.000 2.792 119 T HA 0.509 4.858 4.350 -0.002 0.000 0.280 119 T C -2.759 171.887 174.700 -0.090 0.000 0.990 119 T CA -1.094 60.947 62.100 -0.098 0.000 0.960 119 T CB 2.651 71.400 68.868 -0.198 0.000 0.939 119 T HN -0.125 nan 8.240 nan 0.000 0.439 120 P HA 0.286 nan 4.420 nan 0.000 0.272 120 P C -1.060 176.375 177.300 0.226 0.000 1.223 120 P CA -0.482 62.724 63.100 0.177 0.000 0.784 120 P CB 0.541 32.344 31.700 0.170 0.000 0.923 121 W N 1.116 122.590 121.300 0.290 0.000 2.627 121 W HA 0.572 5.230 4.660 -0.003 0.000 0.339 121 W C 0.567 177.063 176.519 -0.039 0.000 1.058 121 W CA -0.479 56.977 57.345 0.184 0.000 1.223 121 W CB 1.174 30.721 29.460 0.144 0.000 1.389 121 W HN 0.181 nan 8.180 nan 0.000 0.541 122 R N 1.541 121.927 120.500 -0.190 0.000 2.460 122 R HA 0.568 4.907 4.340 -0.002 0.000 0.303 122 R C -0.918 175.227 176.300 -0.259 0.000 0.968 122 R CA -0.770 54.879 56.100 -0.752 0.000 0.889 122 R CB 1.612 31.099 30.300 -1.356 0.000 1.123 122 R HN 0.485 nan 8.270 nan 0.000 0.455 123 V N 5.964 125.725 119.914 -0.255 0.000 2.415 123 V HA 0.300 4.419 4.120 -0.002 0.000 0.267 123 V C 0.795 176.831 176.094 -0.097 0.000 1.042 123 V CA 0.654 62.875 62.300 -0.131 0.000 1.000 123 V CB 0.584 32.340 31.823 -0.112 0.000 1.015 123 V HN 0.991 nan 8.190 nan 0.000 0.478 124 G N 6.411 115.189 108.800 -0.035 0.000 2.424 124 G HA2 0.146 4.105 3.960 -0.002 0.000 0.214 124 G HA3 0.146 4.105 3.960 -0.002 0.000 0.214 124 G C 0.219 175.247 174.900 0.214 0.000 1.202 124 G CA 1.100 46.263 45.100 0.105 0.000 0.793 124 G HN 1.041 nan 8.290 nan 0.000 0.534 125 F N -2.547 117.447 119.950 0.074 0.000 2.713 125 F HA 0.699 5.224 4.527 -0.003 0.000 0.311 125 F C -1.008 174.866 175.800 0.124 0.000 1.141 125 F CA -2.274 55.754 58.000 0.047 0.000 0.939 125 F CB 0.493 39.478 39.000 -0.024 0.000 1.325 125 F HN -0.042 nan 8.300 nan 0.000 0.453 126 C N 0.788 120.268 119.300 0.301 0.000 2.399 126 C HA 1.040 5.499 4.460 -0.002 0.000 0.348 126 C C 0.573 175.797 174.990 0.390 0.000 1.183 126 C CA 0.277 59.467 59.018 0.287 0.000 2.023 126 C CB 0.752 28.594 27.740 0.169 0.000 2.361 126 C HN 1.304 nan 8.230 nan 0.000 0.521 127 G N -0.138 108.933 108.800 0.452 0.000 2.342 127 G HA2 0.507 4.466 3.960 -0.002 0.000 0.297 127 G HA3 0.507 4.466 3.960 -0.002 0.000 0.297 127 G C -0.436 174.699 174.900 0.392 0.000 1.313 127 G CA 0.376 45.703 45.100 0.377 0.000 0.830 127 G HN 1.171 nan 8.290 nan 0.000 0.506 128 F N -1.303 118.654 119.950 0.011 0.000 2.545 128 F HA -0.106 4.421 4.527 -0.001 0.000 0.690 128 F C 0.408 176.096 175.800 -0.187 0.000 0.488 128 F CA 3.091 60.969 58.000 -0.204 0.000 0.791 128 F CB -1.053 37.539 39.000 -0.680 0.000 1.653 128 F HN 2.195 nan 8.300 nan 0.000 0.266 129 A N -0.899 121.852 122.820 -0.116 0.000 2.608 129 A HA 0.693 5.012 4.320 -0.002 0.000 0.292 129 A C -2.916 174.591 177.584 -0.128 0.000 1.066 129 A CA -0.715 51.209 52.037 -0.188 0.000 0.676 129 A CB 0.901 19.819 19.000 -0.136 0.000 1.277 129 A HN -0.023 nan 8.150 nan 0.000 0.413 130 P HA 0.362 nan 4.420 nan 0.000 0.263 130 P C 0.998 177.956 177.300 -0.570 0.000 1.195 130 P CA 2.035 64.720 63.100 -0.692 0.000 0.762 130 P CB 0.636 31.530 31.700 -1.342 0.000 0.799 131 G N 2.576 111.258 108.800 -0.197 0.000 2.176 131 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.253 131 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.253 131 G C -0.071 174.858 174.900 0.048 0.000 0.979 131 G CA -0.504 44.661 45.100 0.109 0.000 0.641 131 G HN 0.526 nan 8.290 nan 0.000 0.530 132 F N 2.484 122.389 119.950 -0.076 0.000 2.438 132 F HA 0.636 5.162 4.527 -0.003 0.000 0.360 132 F C 0.492 176.205 175.800 -0.146 0.000 1.118 132 F CA -0.255 57.653 58.000 -0.154 0.000 1.164 132 F CB 0.603 39.514 39.000 -0.149 0.000 1.131 132 F HN 0.431 nan 8.300 nan 0.000 0.527 133 A N 6.210 128.664 122.820 -0.610 0.000 2.304 133 A HA 0.489 4.808 4.320 -0.002 0.000 0.323 133 A C -1.724 175.517 177.584 -0.571 0.000 1.195 133 A CA -0.483 51.333 52.037 -0.369 0.000 0.826 133 A CB 0.168 19.020 19.000 -0.247 0.000 1.184 133 A HN 0.690 nan 8.150 nan 0.000 0.496 134 Y N 2.549 122.545 120.300 -0.507 0.000 2.452 134 Y HA 0.384 4.933 4.550 -0.003 0.000 0.348 134 Y C 0.196 175.914 175.900 -0.303 0.000 0.985 134 Y CA 0.119 57.902 58.100 -0.528 0.000 1.214 134 Y CB 0.693 38.346 38.460 -1.345 0.000 1.136 134 Y HN 0.486 nan 8.280 nan 0.000 0.523 135 L N 5.491 126.758 121.223 0.074 0.000 2.307 135 L HA 0.709 5.048 4.340 -0.002 0.000 0.282 135 L C -0.017 177.182 176.870 0.548 0.000 1.051 135 L CA -1.037 53.933 54.840 0.216 0.000 0.804 135 L CB 0.794 42.917 42.059 0.107 0.000 1.197 135 L HN 0.398 nan 8.230 nan 0.000 0.431 136 V N -1.957 118.255 119.914 0.498 0.000 3.155 136 V HA 0.618 4.737 4.120 -0.002 0.000 0.313 136 V C -0.456 175.787 176.094 0.248 0.000 1.162 136 V CA -0.731 61.826 62.300 0.428 0.000 1.048 136 V CB 1.894 33.896 31.823 0.299 0.000 1.092 136 V HN 0.819 nan 8.190 nan 0.000 0.447 137 D N -0.311 120.131 120.400 0.070 0.000 3.041 137 D HA -0.115 4.524 4.640 -0.002 0.000 0.220 137 D C 0.544 176.666 176.300 -0.298 0.000 1.157 137 D CA 1.546 55.537 54.000 -0.015 0.000 0.876 137 D CB -1.435 39.495 40.800 0.216 0.000 1.107 137 D HN 1.317 nan 8.370 nan 0.000 0.422 138 G N -0.326 107.913 108.800 -0.935 0.000 2.510 138 G HA2 0.300 4.259 3.960 -0.002 0.000 0.280 138 G HA3 0.300 4.259 3.960 -0.002 0.000 0.280 138 G C -0.282 174.081 174.900 -0.895 0.000 1.386 138 G CA -0.320 43.691 45.100 -1.815 0.000 1.047 138 G HN 0.077 nan 8.290 nan 0.000 0.527 139 D N 0.309 120.328 120.400 -0.634 0.000 2.412 139 D HA 0.197 4.836 4.640 -0.002 0.000 0.257 139 D C 1.509 177.724 176.300 -0.141 0.000 1.217 139 D CA 0.376 54.231 54.000 -0.242 0.000 0.897 139 D CB 1.255 42.005 40.800 -0.085 0.000 1.132 139 D HN 0.298 nan 8.370 nan 0.000 0.493 140 A N 5.004 127.750 122.820 -0.124 0.000 2.070 140 A HA -0.187 4.132 4.320 -0.002 0.000 0.220 140 A C 2.098 179.663 177.584 -0.030 0.000 1.159 140 A CA 1.026 53.018 52.037 -0.074 0.000 0.656 140 A CB -0.057 18.893 19.000 -0.084 0.000 0.800 140 A HN 0.583 nan 8.150 nan 0.000 0.453 141 R N -0.599 119.887 120.500 -0.022 0.000 2.152 141 R HA 0.033 4.372 4.340 -0.002 0.000 0.232 141 R C 1.559 177.870 176.300 0.019 0.000 1.117 141 R CA 0.933 57.029 56.100 -0.006 0.000 0.981 141 R CB -0.417 29.878 30.300 -0.008 0.000 0.870 141 R HN 0.556 nan 8.270 nan 0.000 0.451 142 L N 0.638 121.896 121.223 0.058 0.000 2.478 142 L HA -0.039 4.300 4.340 -0.002 0.000 0.223 142 L C 0.368 177.279 176.870 0.068 0.000 1.140 142 L CA 0.274 55.174 54.840 0.099 0.000 0.842 142 L CB -0.237 41.964 42.059 0.237 0.000 0.953 142 L HN 0.184 nan 8.230 nan 0.000 0.452 143 Q N 0.955 120.777 119.800 0.037 0.000 2.275 143 Q HA 0.067 4.406 4.340 -0.002 0.000 0.293 143 Q C -0.626 175.364 176.000 -0.015 0.000 1.129 143 Q CA 0.276 56.078 55.803 -0.002 0.000 0.971 143 Q CB 0.962 29.685 28.738 -0.024 0.000 1.098 143 Q HN 0.038 nan 8.270 nan 0.000 0.386 144 V N 5.743 125.637 119.914 -0.033 0.000 2.841 144 V HA 0.528 4.647 4.120 -0.002 0.000 0.310 144 V C -2.262 173.799 176.094 -0.055 0.000 1.090 144 V CA -2.163 60.116 62.300 -0.034 0.000 0.930 144 V CB 2.494 34.301 31.823 -0.027 0.000 1.014 144 V HN 0.666 nan 8.190 nan 0.000 0.425 145 P HA 0.305 nan 4.420 nan 0.000 0.274 145 P C -0.508 176.770 177.300 -0.037 0.000 1.246 145 P CA -0.468 62.614 63.100 -0.030 0.000 0.795 145 P CB 0.802 32.499 31.700 -0.005 0.000 1.006 146 R N 0.422 120.906 120.500 -0.027 0.000 2.827 146 R HA 0.125 4.464 4.340 -0.002 0.000 0.269 146 R C 0.962 177.288 176.300 0.043 0.000 1.048 146 R CA -0.123 55.982 56.100 0.008 0.000 1.173 146 R CB 0.263 30.602 30.300 0.065 0.000 1.070 146 R HN 0.459 nan 8.270 nan 0.000 0.498 147 R N 0.639 121.185 120.500 0.075 0.000 2.594 147 R HA 0.027 4.366 4.340 -0.002 0.000 0.272 147 R C 1.110 177.447 176.300 0.061 0.000 1.074 147 R CA 0.214 56.353 56.100 0.065 0.000 1.105 147 R CB 0.559 30.903 30.300 0.074 0.000 1.008 147 R HN 0.744 nan 8.270 nan 0.000 0.472 148 A N 2.601 125.448 122.820 0.046 0.000 1.873 148 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 148 A C 0.657 178.269 177.584 0.047 0.000 1.193 148 A CA 1.395 53.457 52.037 0.042 0.000 0.629 148 A CB -0.092 18.927 19.000 0.032 0.000 0.826 148 A HN 0.746 nan 8.150 nan 0.000 0.447 149 E N -0.505 119.722 120.200 0.045 0.000 2.222 149 E HA 0.445 4.794 4.350 -0.002 0.000 0.267 149 E C -2.783 173.849 176.600 0.052 0.000 0.884 149 E CA -2.438 53.989 56.400 0.046 0.000 0.764 149 E CB 1.673 31.393 29.700 0.033 0.000 1.169 149 E HN 0.138 nan 8.360 nan 0.000 0.413 150 P HA 0.104 nan 4.420 nan 0.000 0.272 150 P C -0.666 176.654 177.300 0.033 0.000 1.223 150 P CA -0.096 63.042 63.100 0.063 0.000 0.784 150 P CB 0.591 32.338 31.700 0.078 0.000 0.923 151 R N 0.452 120.961 120.500 0.015 0.000 2.539 151 R HA 0.170 4.509 4.340 -0.002 0.000 0.275 151 R C 1.418 177.708 176.300 -0.018 0.000 1.077 151 R CA -0.079 56.013 56.100 -0.013 0.000 1.097 151 R CB 0.237 30.510 30.300 -0.045 0.000 1.018 151 R HN 0.459 nan 8.270 nan 0.000 0.483 152 T N -0.002 114.540 114.554 -0.020 0.000 2.857 152 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 152 T C 0.536 175.216 174.700 -0.032 0.000 1.048 152 T CA 1.324 63.413 62.100 -0.018 0.000 1.139 152 T CB 0.092 68.951 68.868 -0.015 0.000 0.874 152 T HN 0.514 nan 8.240 nan 0.000 0.455 153 S N 0.886 116.554 115.700 -0.052 0.000 2.677 153 S HA 0.555 5.024 4.470 -0.002 0.000 0.283 153 S C -0.998 173.535 174.600 -0.112 0.000 1.159 153 S CA -0.890 57.268 58.200 -0.070 0.000 1.001 153 S CB 1.352 64.521 63.200 -0.052 0.000 1.032 153 S HN 0.266 nan 8.310 nan 0.000 0.487 154 V N 3.290 123.096 119.914 -0.180 0.000 2.513 154 V HA 0.863 4.982 4.120 -0.002 0.000 0.299 154 V C -2.634 173.345 176.094 -0.191 0.000 1.035 154 V CA -2.411 59.732 62.300 -0.261 0.000 0.889 154 V CB 1.360 32.852 31.823 -0.553 0.000 0.988 154 V HN 0.732 nan 8.190 nan 0.000 0.440 155 P HA 0.273 nan 4.420 nan 0.000 0.272 155 P C -0.072 177.212 177.300 -0.027 0.000 1.230 155 P CA 0.057 63.111 63.100 -0.077 0.000 0.788 155 P CB 0.885 32.531 31.700 -0.089 0.000 0.949 156 A N 1.314 124.142 122.820 0.012 0.000 2.520 156 A HA 0.432 4.751 4.320 -0.002 0.000 0.245 156 A C 1.437 179.072 177.584 0.085 0.000 1.072 156 A CA 0.679 52.757 52.037 0.068 0.000 0.761 156 A CB -1.466 17.570 19.000 0.059 0.000 1.004 156 A HN 0.903 nan 8.150 nan 0.000 0.499 157 G N 0.745 109.620 108.800 0.124 0.000 2.157 157 G HA2 0.155 4.114 3.960 -0.002 0.000 0.248 157 G HA3 0.155 4.114 3.960 -0.002 0.000 0.248 157 G C 0.547 175.528 174.900 0.134 0.000 0.979 157 G CA 0.306 45.481 45.100 0.124 0.000 0.650 157 G HN 2.227 nan 8.290 nan 0.000 0.529 158 A N 0.115 123.024 122.820 0.149 0.000 2.522 158 A HA 0.564 4.883 4.320 -0.002 0.000 0.256 158 A C 0.653 178.333 177.584 0.160 0.000 1.086 158 A CA 0.563 52.684 52.037 0.139 0.000 0.763 158 A CB 0.589 19.631 19.000 0.071 0.000 1.024 158 A HN 1.183 nan 8.150 nan 0.000 0.502 159 V N 2.699 122.635 119.914 0.036 0.000 2.383 159 V HA 0.610 4.729 4.120 -0.002 0.000 0.275 159 V C 0.655 176.719 176.094 -0.051 0.000 1.036 159 V CA 0.479 62.731 62.300 -0.080 0.000 0.889 159 V CB 0.550 32.222 31.823 -0.252 0.000 0.985 159 V HN 1.209 nan 8.190 nan 0.000 0.459 160 A N 5.610 128.437 122.820 0.013 0.000 2.532 160 A HA 0.994 5.313 4.320 -0.002 0.000 0.290 160 A C -1.337 176.321 177.584 0.122 0.000 1.143 160 A CA -0.699 51.433 52.037 0.159 0.000 0.728 160 A CB 1.700 20.994 19.000 0.490 0.000 1.317 160 A HN 0.684 nan 8.150 nan 0.000 0.414 161 L N -0.418 120.853 121.223 0.080 0.000 2.388 161 L HA 0.848 5.187 4.340 -0.002 0.000 0.264 161 L C -0.245 176.393 176.870 -0.387 0.000 0.998 161 L CA -0.598 54.160 54.840 -0.135 0.000 0.817 161 L CB 2.374 44.381 42.059 -0.087 0.000 1.338 161 L HN 1.086 nan 8.230 nan 0.000 0.414 162 A N 1.520 123.918 122.820 -0.703 0.000 2.530 162 A HA 0.670 4.989 4.320 -0.002 0.000 0.297 162 A C 0.039 177.379 177.584 -0.406 0.000 1.059 162 A CA 0.148 51.740 52.037 -0.743 0.000 0.782 162 A CB 1.038 19.091 19.000 -1.579 0.000 1.301 162 A HN 1.137 nan 8.150 nan 0.000 0.394 163 G N 2.439 111.115 108.800 -0.207 0.000 2.622 163 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.307 163 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.307 163 G C 0.832 175.622 174.900 -0.182 0.000 1.226 163 G CA 1.324 46.339 45.100 -0.140 0.000 0.997 163 G HN 1.953 nan 8.290 nan 0.000 0.551 164 E N 0.278 120.263 120.200 -0.357 0.000 2.489 164 E HA 0.345 4.694 4.350 -0.002 0.000 0.193 164 E C 0.153 176.589 176.600 -0.273 0.000 1.057 164 E CA -0.031 56.157 56.400 -0.353 0.000 0.866 164 E CB -0.017 29.410 29.700 -0.456 0.000 0.916 164 E HN 0.369 nan 8.360 nan 0.000 0.500 165 F N 0.801 120.790 119.950 0.064 0.000 2.483 165 F HA 0.504 5.031 4.527 0.001 0.000 0.329 165 F C 0.379 176.078 175.800 -0.168 0.000 1.064 165 F CA -1.233 56.801 58.000 0.057 0.000 0.986 165 F CB 1.898 40.949 39.000 0.085 0.000 1.218 165 F HN -0.187 nan 8.300 nan 0.000 0.484 166 S N -0.317 115.355 115.700 -0.046 0.000 2.599 166 S HA 0.929 5.397 4.470 -0.002 0.000 0.294 166 S C -0.575 174.014 174.600 -0.017 0.000 1.094 166 S CA -0.290 57.725 58.200 -0.308 0.000 0.931 166 S CB 1.673 64.140 63.200 -1.222 0.000 1.093 166 S HN 1.115 nan 8.310 nan 0.000 0.488 167 G N 0.676 109.468 108.800 -0.014 0.000 2.632 167 G HA2 0.529 4.488 3.960 -0.002 0.000 0.292 167 G HA3 0.529 4.488 3.960 -0.002 0.000 0.292 167 G C -2.064 172.576 174.900 -0.434 0.000 1.465 167 G CA -0.418 44.434 45.100 -0.413 0.000 0.824 167 G HN 0.825 nan 8.290 nan 0.000 0.509 168 V N 1.137 120.691 119.914 -0.600 0.000 2.378 168 V HA 0.334 4.453 4.120 -0.002 0.000 0.288 168 V C -0.811 175.077 176.094 -0.343 0.000 1.016 168 V CA -0.859 61.265 62.300 -0.293 0.000 0.840 168 V CB 0.986 32.753 31.823 -0.094 0.000 0.994 168 V HN 0.629 nan 8.190 nan 0.000 0.431 169 Y N 7.608 127.874 120.300 -0.056 0.000 2.605 169 Y HA 0.131 4.680 4.550 -0.002 0.000 0.336 169 Y C -0.970 174.987 175.900 0.095 0.000 1.111 169 Y CA -1.274 56.900 58.100 0.122 0.000 1.422 169 Y CB 0.707 39.208 38.460 0.069 0.000 1.193 169 Y HN 0.509 nan 8.280 nan 0.000 0.526 170 P HA -0.071 nan 4.420 nan 0.000 0.220 170 P C -0.016 177.385 177.300 0.168 0.000 1.152 170 P CA 1.308 64.513 63.100 0.175 0.000 0.812 170 P CB 0.673 32.470 31.700 0.161 0.000 0.792 171 R N -0.877 119.731 120.500 0.179 0.000 2.888 171 R HA 0.319 4.658 4.340 -0.002 0.000 0.264 171 R C -0.009 176.358 176.300 0.111 0.000 1.045 171 R CA -1.042 55.130 56.100 0.121 0.000 0.962 171 R CB 0.132 30.482 30.300 0.082 0.000 1.210 171 R HN 0.033 nan 8.270 nan 0.000 0.479 172 Q N 1.580 121.411 119.800 0.053 0.000 2.274 172 Q HA 0.176 4.515 4.340 -0.002 0.000 0.280 172 Q C -0.673 175.337 176.000 0.017 0.000 1.047 172 Q CA 0.585 56.395 55.803 0.012 0.000 0.907 172 Q CB 0.499 29.233 28.738 -0.006 0.000 1.171 172 Q HN 0.722 nan 8.270 nan 0.000 0.381 173 S N 3.741 119.441 115.700 -0.001 0.000 2.615 173 S HA 0.626 5.095 4.470 -0.002 0.000 0.268 173 S C -3.046 171.550 174.600 -0.006 0.000 1.146 173 S CA -1.262 56.952 58.200 0.024 0.000 0.818 173 S CB 1.770 65.039 63.200 0.114 0.000 1.111 173 S HN 0.502 nan 8.310 nan 0.000 0.465 174 P HA 0.536 nan 4.420 nan 0.000 0.272 174 P C -0.134 177.214 177.300 0.081 0.000 1.223 174 P CA 0.137 63.252 63.100 0.025 0.000 0.784 174 P CB 0.685 32.410 31.700 0.042 0.000 0.923 175 G N -0.190 108.596 108.800 -0.024 0.000 2.755 175 G HA2 0.477 4.436 3.960 -0.002 0.000 0.297 175 G HA3 0.477 4.436 3.960 -0.002 0.000 0.297 175 G C 0.102 175.030 174.900 0.047 0.000 1.441 175 G CA -0.466 44.618 45.100 -0.026 0.000 0.964 175 G HN 0.482 nan 8.290 nan 0.000 0.540 176 G N -0.334 108.567 108.800 0.168 0.000 3.126 176 G HA2 0.306 4.265 3.960 -0.002 0.000 0.224 176 G HA3 0.306 4.265 3.960 -0.002 0.000 0.224 176 G C 0.018 175.141 174.900 0.372 0.000 1.142 176 G CA -0.372 44.867 45.100 0.231 0.000 0.759 176 G HN 0.382 nan 8.290 nan 0.000 0.550 177 W N 0.264 121.616 121.300 0.087 0.000 2.161 177 W HA 0.583 5.244 4.660 0.002 0.000 0.344 177 W C 0.267 176.827 176.519 0.068 0.000 1.262 177 W CA -1.270 56.133 57.345 0.096 0.000 1.270 177 W CB 0.551 30.097 29.460 0.143 0.000 1.126 177 W HN -0.124 nan 8.180 nan 0.000 0.598 178 Q N 1.458 121.388 119.800 0.217 0.000 2.323 178 Q HA 0.306 4.644 4.340 -0.002 0.000 0.257 178 Q C -0.705 175.366 176.000 0.119 0.000 1.022 178 Q CA 0.146 56.015 55.803 0.111 0.000 0.919 178 Q CB 0.065 28.822 28.738 0.032 0.000 1.220 178 Q HN 0.267 nan 8.270 nan 0.000 0.427 179 L N 5.889 127.169 121.223 0.094 0.000 2.278 179 L HA 0.262 4.601 4.340 -0.002 0.000 0.287 179 L C 1.047 177.939 176.870 0.037 0.000 1.072 179 L CA -0.149 54.732 54.840 0.068 0.000 0.819 179 L CB 0.210 42.292 42.059 0.039 0.000 1.176 179 L HN 0.749 nan 8.230 nan 0.000 0.435 180 I N -0.937 119.633 120.570 0.000 0.000 4.035 180 I HA 0.575 4.744 4.170 -0.002 0.000 0.321 180 I C 0.771 176.915 176.117 0.045 0.000 1.289 180 I CA 0.048 61.359 61.300 0.018 0.000 1.236 180 I CB 0.606 38.584 38.000 -0.037 0.000 1.076 180 I HN 0.618 nan 8.210 nan 0.000 0.418 181 G N 1.053 109.818 108.800 -0.058 0.000 2.341 181 G HA2 0.357 4.316 3.960 -0.002 0.000 0.299 181 G HA3 0.357 4.316 3.960 -0.002 0.000 0.299 181 G C -1.778 173.086 174.900 -0.061 0.000 1.274 181 G CA -0.235 44.786 45.100 -0.132 0.000 0.853 181 G HN 0.530 nan 8.290 nan 0.000 0.493 182 H N -1.393 117.561 119.070 -0.194 0.000 3.012 182 H HA 0.800 5.355 4.556 -0.002 0.000 0.367 182 H C -1.746 173.520 175.328 -0.104 0.000 1.211 182 H CA -0.209 55.774 56.048 -0.110 0.000 1.139 182 H CB 1.782 31.510 29.762 -0.058 0.000 1.838 182 H HN 0.714 nan 8.280 nan 0.000 0.550 183 T N 0.323 114.845 114.554 -0.052 0.000 2.908 183 T HA 0.211 4.560 4.350 -0.002 0.000 0.290 183 T C -0.052 174.684 174.700 0.060 0.000 1.034 183 T CA -0.510 61.552 62.100 -0.063 0.000 1.010 183 T CB 1.175 70.042 68.868 -0.002 0.000 1.068 183 T HN 0.647 nan 8.240 nan 0.000 0.481 184 D N 1.677 122.094 120.400 0.029 0.000 2.369 184 D HA 0.268 4.907 4.640 -0.002 0.000 0.211 184 D C 0.714 177.037 176.300 0.039 0.000 1.077 184 D CA 0.022 54.057 54.000 0.059 0.000 0.842 184 D CB 0.397 41.228 40.800 0.051 0.000 0.947 184 D HN 0.661 nan 8.370 nan 0.000 0.509 185 A N 0.887 123.723 122.820 0.028 0.000 2.462 185 A HA 0.323 4.642 4.320 -0.002 0.000 0.243 185 A C 0.743 178.345 177.584 0.031 0.000 1.076 185 A CA -0.163 51.886 52.037 0.020 0.000 0.773 185 A CB 0.633 19.640 19.000 0.011 0.000 1.010 185 A HN -0.046 nan 8.150 nan 0.000 0.493 189 D N 4.869 124.902 120.400 -0.613 0.000 2.616 189 D HA 0.248 4.887 4.640 -0.002 0.000 0.238 189 D C -0.083 175.878 176.300 -0.565 0.000 1.354 189 D CA -0.262 53.502 54.000 -0.395 0.000 0.970 189 D CB 2.246 42.936 40.800 -0.183 0.000 1.369 189 D HN 0.353 nan 8.370 nan 0.000 0.585 190 V N 4.147 123.809 119.914 -0.421 0.000 2.720 190 V HA -0.157 3.962 4.120 -0.002 0.000 0.256 190 V C 1.369 177.364 176.094 -0.166 0.000 1.082 190 V CA 1.805 63.938 62.300 -0.278 0.000 1.101 190 V CB -0.416 31.383 31.823 -0.039 0.000 0.693 190 V HN 0.525 nan 8.190 nan 0.000 0.479 191 N N -1.076 117.543 118.700 -0.135 0.000 2.353 191 N HA 0.082 4.821 4.740 -0.002 0.000 0.185 191 N C 0.911 176.367 175.510 -0.090 0.000 1.098 191 N CA -0.195 52.803 53.050 -0.086 0.000 0.872 191 N CB 0.208 38.662 38.487 -0.056 0.000 0.970 191 N HN 0.344 nan 8.380 nan 0.000 0.467 192 R N 1.193 121.617 120.500 -0.126 0.000 2.539 192 R HA 0.039 4.378 4.340 -0.002 0.000 0.275 192 R C 0.253 176.494 176.300 -0.098 0.000 1.077 192 R CA -0.172 55.863 56.100 -0.108 0.000 1.097 192 R CB 0.564 30.784 30.300 -0.135 0.000 1.018 192 R HN 0.088 nan 8.270 nan 0.000 0.483 193 D N 2.615 122.975 120.400 -0.066 0.000 2.149 193 D HA -0.147 4.492 4.640 -0.002 0.000 0.198 193 D C -0.199 176.070 176.300 -0.052 0.000 0.990 193 D CA 1.691 55.661 54.000 -0.049 0.000 0.839 193 D CB 0.271 41.051 40.800 -0.034 0.000 0.948 193 D HN 0.389 nan 8.370 nan 0.000 0.460 194 K N 0.650 121.013 120.400 -0.061 0.000 2.414 194 K HA 0.186 4.505 4.320 -0.002 0.000 0.251 194 K C -1.898 174.638 176.600 -0.107 0.000 1.037 194 K CA -1.580 54.673 56.287 -0.056 0.000 0.980 194 K CB 2.397 34.877 32.500 -0.033 0.000 1.280 194 K HN -0.183 nan 8.250 nan 0.000 0.451 195 P HA -0.216 nan 4.420 nan 0.000 0.214 195 P C -0.096 176.967 177.300 -0.394 0.000 1.163 195 P CA 1.005 63.866 63.100 -0.398 0.000 0.889 195 P CB 0.255 31.698 31.700 -0.428 0.000 0.790 196 A N -0.880 121.921 122.820 -0.031 0.000 2.320 196 A HA 0.243 4.562 4.320 -0.002 0.000 0.287 196 A C 1.036 178.650 177.584 0.050 0.000 1.181 196 A CA -0.421 51.722 52.037 0.178 0.000 0.831 196 A CB -0.137 19.032 19.000 0.282 0.000 1.102 196 A HN 0.080 nan 8.150 nan 0.000 0.513 197 L N 3.174 124.419 121.223 0.037 0.000 2.083 197 L HA 0.074 4.413 4.340 -0.002 0.000 0.209 197 L C 0.447 177.311 176.870 -0.010 0.000 1.083 197 L CA 1.730 56.569 54.840 -0.002 0.000 0.752 197 L CB -0.319 41.735 42.059 -0.009 0.000 0.899 197 L HN 0.635 nan 8.230 nan 0.000 0.433 198 L N 0.408 121.627 121.223 -0.007 0.000 2.280 198 L HA 0.370 4.709 4.340 -0.002 0.000 0.287 198 L C -0.375 176.490 176.870 -0.008 0.000 1.023 198 L CA -0.387 54.433 54.840 -0.033 0.000 0.819 198 L CB 1.201 43.212 42.059 -0.080 0.000 1.212 198 L HN -0.100 nan 8.230 nan 0.000 0.420 199 T N 3.109 117.657 114.554 -0.011 0.000 2.823 199 T HA 0.391 4.740 4.350 -0.002 0.000 0.279 199 T C -2.425 172.267 174.700 -0.013 0.000 0.998 199 T CA -1.423 60.680 62.100 0.005 0.000 0.994 199 T CB 1.734 70.608 68.868 0.009 0.000 0.960 199 T HN 0.288 nan 8.240 nan 0.000 0.448 200 P HA 0.348 nan 4.420 nan 0.000 0.261 200 P C 0.511 177.790 177.300 -0.034 0.000 1.173 200 P CA 1.035 64.133 63.100 -0.003 0.000 0.760 200 P CB 0.058 31.785 31.700 0.046 0.000 0.783 204 V N 2.593 122.615 119.914 0.181 0.000 2.555 204 V HA 0.573 4.692 4.120 -0.002 0.000 0.302 204 V C -0.444 175.650 176.094 -0.001 0.000 1.038 204 V CA -0.932 61.351 62.300 -0.028 0.000 0.887 204 V CB 1.661 33.334 31.823 -0.251 0.000 0.991 204 V HN 0.424 nan 8.190 nan 0.000 0.434 205 Q N 2.576 122.320 119.800 -0.094 0.000 2.316 205 Q HA 0.621 4.960 4.340 -0.002 0.000 0.264 205 Q C -1.541 174.365 176.000 -0.158 0.000 0.987 205 Q CA -0.251 55.537 55.803 -0.025 0.000 0.852 205 Q CB 1.487 30.242 28.738 0.028 0.000 1.287 205 Q HN 0.566 nan 8.270 nan 0.000 0.448 206 F N 2.035 122.069 119.950 0.140 0.000 2.399 206 F HA 0.552 5.078 4.527 -0.001 0.000 0.334 206 F C 0.310 176.215 175.800 0.174 0.000 1.097 206 F CA -0.475 57.614 58.000 0.148 0.000 1.076 206 F CB 1.403 40.514 39.000 0.184 0.000 1.162 206 F HN 0.394 nan 8.300 nan 0.000 0.495 207 R N 1.903 122.613 120.500 0.350 0.000 2.532 207 R HA 0.750 5.089 4.340 -0.002 0.000 0.297 207 R C -1.208 175.267 176.300 0.292 0.000 0.984 207 R CA -0.818 55.434 56.100 0.253 0.000 0.884 207 R CB 1.397 31.782 30.300 0.142 0.000 1.182 207 R HN 0.786 nan 8.270 nan 0.000 0.442 208 A N 3.803 126.813 122.820 0.317 0.000 2.409 208 A HA 0.282 4.601 4.320 -0.002 0.000 0.262 208 A C -0.150 177.542 177.584 0.179 0.000 1.113 208 A CA -0.410 51.836 52.037 0.348 0.000 0.790 208 A CB 0.706 19.883 19.000 0.296 0.000 1.046 208 A HN 0.507 nan 8.150 nan 0.000 0.496 209 V N 2.927 122.916 119.914 0.125 0.000 2.470 209 V HA 0.579 4.698 4.120 -0.002 0.000 0.276 209 V C 0.980 177.117 176.094 0.072 0.000 1.040 209 V CA 1.299 63.634 62.300 0.059 0.000 1.008 209 V CB 0.065 31.884 31.823 -0.007 0.000 0.990 209 V HN 1.501 nan 8.190 nan 0.000 0.477 210 G N 0.000 108.835 108.800 0.058 0.000 5.446 210 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 210 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 210 G CA 0.000 45.132 45.100 0.053 0.000 0.502 210 G HN 0.000 nan 8.290 nan 0.000 0.925