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 3mk3_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.097 123.796 118.700 -0.001 0.000 2.509 2 N HA 0.808 5.548 4.740 -0.000 0.000 0.287 2 N C -1.371 174.138 175.510 -0.001 0.000 1.121 2 N CA -0.702 52.348 53.050 -0.001 0.000 0.977 2 N CB 1.633 40.119 38.487 -0.001 0.000 1.167 2 N HN 0.636 nan 8.380 nan 0.000 0.476 3 I N 1.115 121.685 120.570 -0.001 0.000 2.730 3 I HA 0.366 4.536 4.170 -0.000 0.000 0.298 3 I C -0.693 175.424 176.117 -0.000 0.000 1.089 3 I CA -1.018 60.281 61.300 -0.001 0.000 1.041 3 I CB 2.184 40.184 38.000 -0.000 0.000 1.235 3 I HN 0.514 nan 8.210 nan 0.000 0.423 4 I N 5.309 125.879 120.570 -0.000 0.000 2.382 4 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 4 I C -0.613 175.504 176.117 0.000 0.000 1.007 4 I CA -0.667 60.633 61.300 -0.000 0.000 1.142 4 I CB 1.116 39.116 38.000 -0.000 0.000 1.289 4 I HN 0.370 nan 8.210 nan 0.000 0.453 5 K N 5.542 125.942 120.400 0.000 0.000 2.323 5 K HA 0.769 5.089 4.320 -0.000 0.000 0.259 5 K C -0.528 176.073 176.600 0.001 0.000 0.947 5 K CA -0.529 55.759 56.287 0.001 0.000 0.819 5 K CB 2.879 35.379 32.500 0.001 0.000 1.109 5 K HN 0.636 nan 8.250 nan 0.000 0.429 6 A N 2.728 125.549 122.820 0.001 0.000 2.256 6 A HA 0.381 4.701 4.320 -0.000 0.000 0.318 6 A C -0.413 177.172 177.584 0.001 0.000 1.103 6 A CA -0.701 51.337 52.037 0.001 0.000 0.860 6 A CB 0.717 19.718 19.000 0.002 0.000 1.182 6 A HN 0.863 nan 8.150 nan 0.000 0.501 7 N N -0.786 117.915 118.700 0.002 0.000 2.404 7 N HA 0.363 5.103 4.740 -0.000 0.000 0.297 7 N C 0.640 176.151 175.510 0.002 0.000 1.163 7 N CA -0.068 52.983 53.050 0.001 0.000 0.864 7 N CB 1.981 40.468 38.487 0.001 0.000 1.247 7 N HN 0.477 nan 8.380 nan 0.000 0.510 8 V N -0.594 119.321 119.914 0.001 0.000 3.235 8 V HA 0.346 4.466 4.120 -0.000 0.000 0.259 8 V C 0.931 177.026 176.094 0.001 0.000 1.133 8 V CA 0.222 62.523 62.300 0.001 0.000 1.128 8 V CB -0.798 31.024 31.823 -0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.674 123.495 122.820 0.001 0.000 2.409 9 A HA 0.778 5.098 4.320 -0.000 0.000 0.262 9 A C 0.402 177.988 177.584 0.003 0.000 1.113 9 A CA 0.472 52.510 52.037 0.002 0.000 0.790 9 A CB 0.061 19.062 19.000 0.001 0.000 1.046 9 A HN 1.746 nan 8.150 nan 0.000 0.496 10 A N 4.538 127.360 122.820 0.004 0.000 2.770 10 A HA 0.575 4.895 4.320 -0.000 0.000 0.295 10 A C -2.174 175.414 177.584 0.006 0.000 1.256 10 A CA -0.479 51.561 52.037 0.005 0.000 0.870 10 A CB 0.591 19.595 19.000 0.006 0.000 1.451 10 A HN 0.507 nan 8.150 nan 0.000 0.505 11 P HA -0.025 nan 4.420 nan 0.000 0.220 11 P C 0.256 177.561 177.300 0.008 0.000 1.152 11 P CA 1.095 64.198 63.100 0.006 0.000 0.812 11 P CB 0.270 31.973 31.700 0.004 0.000 0.792 12 D N 0.024 120.428 120.400 0.006 0.000 2.323 12 D HA 0.184 4.824 4.640 -0.000 0.000 0.239 12 D C 0.790 177.095 176.300 0.008 0.000 1.129 12 D CA 0.200 54.203 54.000 0.005 0.000 0.865 12 D CB -0.153 40.649 40.800 0.002 0.000 0.913 12 D HN 0.159 nan 8.370 nan 0.000 0.517 13 A N 0.307 123.135 122.820 0.014 0.000 2.302 13 A HA 0.727 5.047 4.320 -0.000 0.000 0.285 13 A C 0.594 178.200 177.584 0.037 0.000 1.105 13 A CA -0.499 51.552 52.037 0.023 0.000 0.816 13 A CB 0.593 19.608 19.000 0.024 0.000 1.067 13 A HN 0.204 nan 8.150 nan 0.000 0.489 14 R N 0.943 121.478 120.500 0.058 0.000 2.409 14 R HA 0.636 4.976 4.340 -0.000 0.000 0.313 14 R C -1.276 175.146 176.300 0.202 0.000 0.953 14 R CA -0.424 55.742 56.100 0.110 0.000 0.849 14 R CB 0.793 31.132 30.300 0.066 0.000 1.171 14 R HN 0.951 nan 8.270 nan 0.000 0.458 15 V N 1.206 121.220 119.914 0.166 0.000 2.628 15 V HA 0.880 5.000 4.120 -0.000 0.000 0.306 15 V C 0.134 176.196 176.094 -0.054 0.000 1.045 15 V CA -0.951 61.395 62.300 0.076 0.000 0.905 15 V CB 1.939 33.768 31.823 0.010 0.000 0.997 15 V HN 1.122 nan 8.190 nan 0.000 0.436 16 A N 5.334 127.994 122.820 -0.267 0.000 2.330 16 A HA 0.890 5.210 4.320 -0.000 0.000 0.327 16 A C -0.790 176.615 177.584 -0.299 0.000 1.155 16 A CA -0.515 51.224 52.037 -0.496 0.000 0.803 16 A CB 0.676 19.050 19.000 -1.044 0.000 1.208 16 A HN 0.757 nan 8.150 nan 0.000 0.477 17 I N 2.266 122.676 120.570 -0.267 0.000 2.378 17 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 17 I C 0.142 176.093 176.117 -0.277 0.000 0.992 17 I CA -0.354 60.800 61.300 -0.242 0.000 1.154 17 I CB 2.269 40.131 38.000 -0.230 0.000 1.315 17 I HN 0.712 nan 8.210 nan 0.000 0.448 18 T N 4.965 119.371 114.554 -0.247 0.000 2.758 18 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 18 T C -0.364 174.175 174.700 -0.269 0.000 0.981 18 T CA -0.576 61.382 62.100 -0.237 0.000 0.965 18 T CB 1.287 70.057 68.868 -0.162 0.000 0.927 18 T HN 0.295 nan 8.240 nan 0.000 0.448 19 I N 2.201 122.552 120.570 -0.365 0.000 2.530 19 I HA 0.589 4.759 4.170 -0.000 0.000 0.297 19 I C 0.244 176.286 176.117 -0.126 0.000 1.011 19 I CA -1.416 59.661 61.300 -0.371 0.000 1.107 19 I CB 2.019 39.532 38.000 -0.810 0.000 1.285 19 I HN 0.864 nan 8.210 nan 0.000 0.436 20 A N 5.816 128.634 122.820 -0.003 0.000 2.289 20 A HA 0.353 4.673 4.320 -0.000 0.000 0.298 20 A C 1.120 178.895 177.584 0.317 0.000 1.208 20 A CA -0.587 51.544 52.037 0.157 0.000 0.845 20 A CB 0.396 19.470 19.000 0.124 0.000 1.125 20 A HN 0.922 nan 8.150 nan 0.000 0.517 21 R N 2.497 123.254 120.500 0.428 0.000 2.153 21 R HA 0.013 4.353 4.340 -0.000 0.000 0.218 21 R C 0.079 176.596 176.300 0.361 0.000 1.072 21 R CA 0.222 56.588 56.100 0.444 0.000 0.990 21 R CB -0.162 30.296 30.300 0.263 0.000 0.889 21 R HN 0.460 nan 8.270 nan 0.000 0.452 22 F N 3.820 123.861 119.950 0.152 0.000 2.602 22 F HA 0.049 4.576 4.527 -0.000 0.000 0.385 22 F C 0.100 175.978 175.800 0.129 0.000 1.063 22 F CA 0.052 58.124 58.000 0.120 0.000 1.233 22 F CB -0.111 38.955 39.000 0.111 0.000 1.067 22 F HN 0.294 nan 8.300 nan 0.000 0.564 23 N N 2.618 121.655 118.700 0.562 0.000 2.882 23 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 23 N C 1.374 177.040 175.510 0.261 0.000 1.079 23 N CA 1.188 54.389 53.050 0.252 0.000 0.800 23 N CB -1.316 37.177 38.487 0.010 0.000 1.124 23 N HN 0.852 nan 8.380 nan 0.000 0.557 24 Q N -0.805 119.171 119.800 0.294 0.000 2.234 24 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 24 Q C 1.796 177.930 176.000 0.224 0.000 0.980 24 Q CA 1.404 57.368 55.803 0.270 0.000 0.869 24 Q CB -0.493 28.391 28.738 0.243 0.000 0.912 24 Q HN 0.469 nan 8.270 nan 0.000 0.436 25 F N 0.982 120.996 119.950 0.107 0.000 2.147 25 F HA -0.215 4.312 4.527 0.000 0.000 0.301 25 F C 1.593 177.432 175.800 0.065 0.000 1.084 25 F CA 1.687 59.732 58.000 0.075 0.000 1.268 25 F CB 0.039 39.078 39.000 0.064 0.000 1.009 25 F HN 0.107 nan 8.300 nan 0.000 0.486 26 I N -0.553 120.181 120.570 0.274 0.000 2.556 26 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 26 I C 1.889 178.044 176.117 0.064 0.000 1.105 26 I CA 0.451 61.845 61.300 0.157 0.000 1.436 26 I CB -0.468 37.637 38.000 0.175 0.000 1.139 26 I HN -0.016 nan 8.210 nan 0.000 0.438 27 N N 1.116 119.872 118.700 0.094 0.000 2.272 27 N HA -0.204 4.536 4.740 -0.000 0.000 0.185 27 N C 1.285 176.829 175.510 0.057 0.000 1.014 27 N CA 1.288 54.376 53.050 0.063 0.000 0.870 27 N CB -0.452 38.100 38.487 0.108 0.000 0.975 27 N HN 0.330 nan 8.380 nan 0.000 0.433 28 D N 0.071 120.524 120.400 0.087 0.000 2.092 28 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 28 D C 1.874 178.177 176.300 0.005 0.000 0.994 28 D CA 0.921 54.968 54.000 0.079 0.000 0.828 28 D CB -0.371 40.447 40.800 0.030 0.000 0.963 28 D HN 0.110 nan 8.370 nan 0.000 0.450 29 S N -0.362 115.315 115.700 -0.039 0.000 2.383 29 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 29 S C 1.898 176.479 174.600 -0.033 0.000 1.026 29 S CA 0.260 58.433 58.200 -0.044 0.000 0.981 29 S CB -0.206 62.959 63.200 -0.059 0.000 0.818 29 S HN 0.035 nan 8.310 nan 0.000 0.472 30 L N 1.362 122.566 121.223 -0.031 0.000 2.013 30 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 30 L C 2.207 179.039 176.870 -0.064 0.000 1.073 30 L CA 1.490 56.302 54.840 -0.047 0.000 0.753 30 L CB -1.106 40.920 42.059 -0.056 0.000 0.890 30 L HN 0.365 nan 8.230 nan 0.000 0.432 31 L N -0.396 120.786 121.223 -0.068 0.000 1.948 31 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 31 L C 2.204 179.041 176.870 -0.054 0.000 1.074 31 L CA 1.907 56.694 54.840 -0.087 0.000 0.753 31 L CB -1.284 40.722 42.059 -0.089 0.000 0.888 31 L HN 0.305 nan 8.230 nan 0.000 0.432 32 D N -0.167 120.217 120.400 -0.028 0.000 2.242 32 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 32 D C 2.035 178.319 176.300 -0.026 0.000 1.012 32 D CA 1.703 55.691 54.000 -0.020 0.000 0.875 32 D CB -0.868 39.922 40.800 -0.017 0.000 0.922 32 D HN 0.569 nan 8.370 nan 0.000 0.448 33 G N 0.644 109.426 108.800 -0.031 0.000 2.480 33 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 33 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 33 G C 1.756 176.636 174.900 -0.033 0.000 1.200 33 G CA 1.993 47.075 45.100 -0.029 0.000 0.782 33 G HN 0.472 nan 8.290 nan 0.000 0.554 34 A N 0.156 122.948 122.820 -0.046 0.000 1.851 34 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 34 A C 2.663 180.220 177.584 -0.045 0.000 1.195 34 A CA 2.564 54.569 52.037 -0.052 0.000 0.622 34 A CB -0.941 18.013 19.000 -0.077 0.000 0.831 34 A HN 0.420 nan 8.150 nan 0.000 0.444 35 V N 0.720 120.606 119.914 -0.046 0.000 2.231 35 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 35 V C 2.332 178.414 176.094 -0.021 0.000 1.054 35 V CA 2.745 65.025 62.300 -0.034 0.000 1.015 35 V CB -1.270 30.537 31.823 -0.027 0.000 0.638 35 V HN 0.783 nan 8.190 nan 0.000 0.444 36 D N 0.397 120.786 120.400 -0.018 0.000 2.106 36 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 36 D C 2.081 178.373 176.300 -0.013 0.000 0.997 36 D CA 1.930 55.923 54.000 -0.013 0.000 0.834 36 D CB -0.296 40.497 40.800 -0.012 0.000 0.956 36 D HN 0.401 nan 8.370 nan 0.000 0.448 37 A N 0.406 123.216 122.820 -0.016 0.000 1.870 37 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 37 A C 2.465 180.041 177.584 -0.012 0.000 1.224 37 A CA 2.057 54.085 52.037 -0.014 0.000 0.650 37 A CB -1.349 17.640 19.000 -0.018 0.000 0.836 37 A HN 0.435 nan 8.150 nan 0.000 0.454 38 L N -0.703 120.510 121.223 -0.016 0.000 1.976 38 L HA -0.297 4.043 4.340 -0.000 0.000 0.223 38 L C 3.144 180.010 176.870 -0.006 0.000 1.081 38 L CA 2.585 57.417 54.840 -0.013 0.000 0.784 38 L CB -1.189 40.860 42.059 -0.018 0.000 0.896 38 L HN 0.784 nan 8.230 nan 0.000 0.438 39 T N -1.990 112.560 114.554 -0.006 0.000 2.612 39 T HA -0.282 4.068 4.350 -0.000 0.000 0.259 39 T C 1.943 176.642 174.700 -0.002 0.000 1.065 39 T CA 1.287 63.386 62.100 -0.002 0.000 1.167 39 T CB -0.523 68.344 68.868 -0.001 0.000 0.863 39 T HN 0.267 nan 8.240 nan 0.000 0.407 40 R N 0.394 120.892 120.500 -0.003 0.000 2.091 40 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 40 R C 2.279 178.578 176.300 -0.002 0.000 1.136 40 R CA 1.682 57.781 56.100 -0.002 0.000 0.959 40 R CB -0.277 30.022 30.300 -0.003 0.000 0.856 40 R HN 0.461 nan 8.270 nan 0.000 0.437 41 I N -0.595 119.973 120.570 -0.003 0.000 2.512 41 I HA 0.059 4.229 4.170 -0.000 0.000 0.247 41 I C 2.248 178.364 176.117 -0.002 0.000 1.094 41 I CA 1.323 62.621 61.300 -0.003 0.000 1.427 41 I CB -1.229 36.768 38.000 -0.004 0.000 1.149 41 I HN 0.360 nan 8.210 nan 0.000 0.438 42 G N -0.390 108.409 108.800 -0.002 0.000 2.920 42 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.208 42 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.208 42 G C 0.819 175.720 174.900 0.001 0.000 1.159 42 G CA 0.123 45.223 45.100 -0.001 0.000 0.784 42 G HN 0.368 nan 8.290 nan 0.000 0.535 43 Q N -1.564 118.237 119.800 0.001 0.000 2.460 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.248 43 Q C 0.427 176.430 176.000 0.004 0.000 0.847 43 Q CA 0.404 56.208 55.803 0.002 0.000 1.214 43 Q CB -2.187 26.552 28.738 0.002 0.000 1.523 43 Q HN 0.274 nan 8.270 nan 0.000 0.602 44 V N 1.397 121.314 119.914 0.004 0.000 2.529 44 V HA 0.062 4.182 4.120 -0.000 0.000 0.292 44 V C 0.905 177.005 176.094 0.009 0.000 1.028 44 V CA -0.038 62.267 62.300 0.008 0.000 1.074 44 V CB 1.098 32.925 31.823 0.008 0.000 0.958 44 V HN 0.038 nan 8.190 nan 0.000 0.481 45 K N 4.775 125.182 120.400 0.011 0.000 2.379 45 K HA 0.056 4.376 4.320 -0.000 0.000 0.284 45 K C 1.034 177.643 176.600 0.016 0.000 1.044 45 K CA -0.099 56.195 56.287 0.012 0.000 0.974 45 K CB 0.669 33.175 32.500 0.011 0.000 0.962 45 K HN 0.848 nan 8.250 nan 0.000 0.474 46 D N 1.933 122.342 120.400 0.014 0.000 2.358 46 D HA -0.123 4.517 4.640 -0.000 0.000 0.241 46 D C 0.037 176.351 176.300 0.023 0.000 1.094 46 D CA 0.258 54.267 54.000 0.016 0.000 0.907 46 D CB -0.003 40.804 40.800 0.012 0.000 0.893 46 D HN 0.573 nan 8.370 nan 0.000 0.528 47 D N -1.166 119.249 120.400 0.025 0.000 2.369 47 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 47 D C 1.012 177.337 176.300 0.042 0.000 1.077 47 D CA -0.346 53.672 54.000 0.031 0.000 0.842 47 D CB -0.018 40.796 40.800 0.024 0.000 0.947 47 D HN -0.121 nan 8.370 nan 0.000 0.509 48 N N 0.318 119.045 118.700 0.044 0.000 2.299 48 N HA 0.167 4.907 4.740 -0.000 0.000 0.187 48 N C -0.097 175.470 175.510 0.095 0.000 1.099 48 N CA 0.059 53.148 53.050 0.065 0.000 0.867 48 N CB 1.129 39.645 38.487 0.047 0.000 0.974 48 N HN 0.333 nan 8.380 nan 0.000 0.477 49 I N 1.475 122.081 120.570 0.061 0.000 2.325 49 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 49 I C 0.368 176.507 176.117 0.038 0.000 1.019 49 I CA -0.247 61.075 61.300 0.036 0.000 1.302 49 I CB 1.238 39.241 38.000 0.006 0.000 1.401 49 I HN -0.108 nan 8.210 nan 0.000 0.485 50 T N 4.303 118.864 114.554 0.012 0.000 2.841 50 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 50 T C -0.791 173.843 174.700 -0.110 0.000 1.000 50 T CA -0.639 61.458 62.100 -0.006 0.000 0.977 50 T CB 1.774 70.695 68.868 0.089 0.000 0.979 50 T HN 0.185 nan 8.240 nan 0.000 0.446 51 V N 4.124 123.989 119.914 -0.083 0.000 2.409 51 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 51 V C -0.482 175.524 176.094 -0.146 0.000 1.020 51 V CA -0.712 61.490 62.300 -0.164 0.000 0.848 51 V CB 1.778 33.505 31.823 -0.159 0.000 0.990 51 V HN 0.906 nan 8.190 nan 0.000 0.430 52 V N 4.297 124.079 119.914 -0.221 0.000 2.350 52 V HA 0.377 4.497 4.120 -0.000 0.000 0.285 52 V C -0.859 175.150 176.094 -0.141 0.000 1.014 52 V CA -0.791 61.444 62.300 -0.109 0.000 0.831 52 V CB 1.335 33.107 31.823 -0.085 0.000 1.000 52 V HN 0.898 nan 8.190 nan 0.000 0.433 53 W N 5.146 126.438 121.300 -0.012 0.000 2.388 53 W HA 0.532 5.192 4.660 -0.000 0.000 0.308 53 W C 0.294 176.818 176.519 0.009 0.000 1.263 53 W CA -0.461 56.884 57.345 0.001 0.000 1.286 53 W CB 1.063 30.528 29.460 0.008 0.000 1.294 53 W HN 0.529 nan 8.180 nan 0.000 0.493 54 V N 3.215 123.244 119.914 0.192 0.000 2.713 54 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 54 V C -1.455 174.757 176.094 0.196 0.000 1.052 54 V CA -2.316 60.077 62.300 0.155 0.000 0.967 54 V CB 1.571 33.446 31.823 0.086 0.000 1.019 54 V HN 0.304 nan 8.190 nan 0.000 0.459 55 P HA 0.044 nan 4.420 nan 0.000 0.210 55 P C 0.752 178.188 177.300 0.226 0.000 1.191 55 P CA 1.629 64.829 63.100 0.167 0.000 0.917 55 P CB -0.038 31.733 31.700 0.118 0.000 0.778 56 G N -1.841 107.097 108.800 0.229 0.000 2.491 56 G HA2 0.437 4.397 3.960 -0.000 0.000 0.327 56 G HA3 0.437 4.397 3.960 -0.000 0.000 0.327 56 G C 0.993 176.022 174.900 0.215 0.000 1.189 56 G CA 0.133 45.409 45.100 0.293 0.000 0.956 56 G HN 0.214 nan 8.290 nan 0.000 0.491 57 A N -0.338 122.593 122.820 0.185 0.000 2.066 57 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 57 A C 1.885 179.542 177.584 0.123 0.000 1.157 57 A CA 1.315 53.411 52.037 0.098 0.000 0.670 57 A CB -0.600 18.422 19.000 0.036 0.000 0.804 57 A HN 0.753 nan 8.150 nan 0.000 0.453 58 Y N 1.505 121.831 120.300 0.044 0.000 2.315 58 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 58 Y C 1.916 177.837 175.900 0.035 0.000 1.154 58 Y CA 1.865 59.984 58.100 0.032 0.000 1.229 58 Y CB 0.124 38.615 38.460 0.051 0.000 0.980 58 Y HN 0.436 nan 8.280 nan 0.000 0.540 59 E N -0.168 120.065 120.200 0.055 0.000 2.371 59 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 59 E C 2.340 178.906 176.600 -0.056 0.000 1.012 59 E CA 0.426 56.813 56.400 -0.023 0.000 0.860 59 E CB -0.531 29.208 29.700 0.065 0.000 0.811 59 E HN 0.510 nan 8.360 nan 0.000 0.502 60 L N 1.105 122.304 121.223 -0.041 0.000 2.034 60 L HA -0.215 4.125 4.340 -0.000 0.000 0.217 60 L C -0.454 176.376 176.870 -0.067 0.000 1.077 60 L CA 1.937 56.745 54.840 -0.054 0.000 0.769 60 L CB -1.935 40.091 42.059 -0.055 0.000 0.890 60 L HN 0.142 nan 8.230 nan 0.000 0.435 61 P HA -0.228 nan 4.420 nan 0.000 0.210 61 P C 1.998 179.255 177.300 -0.071 0.000 1.189 61 P CA 1.305 64.357 63.100 -0.080 0.000 0.920 61 P CB -0.044 31.585 31.700 -0.118 0.000 0.782 62 L N -1.029 120.141 121.223 -0.089 0.000 2.010 62 L HA -0.336 4.004 4.340 -0.000 0.000 0.219 62 L C 2.245 179.094 176.870 -0.035 0.000 1.077 62 L CA 2.492 57.298 54.840 -0.057 0.000 0.773 62 L CB -1.154 40.871 42.059 -0.056 0.000 0.892 62 L HN -0.019 nan 8.230 nan 0.000 0.436 63 A N -0.561 122.237 122.820 -0.035 0.000 1.865 63 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 63 A C 2.322 179.882 177.584 -0.040 0.000 1.191 63 A CA 2.848 54.867 52.037 -0.029 0.000 0.623 63 A CB -1.193 17.788 19.000 -0.031 0.000 0.826 63 A HN 0.628 nan 8.150 nan 0.000 0.444 64 T N -1.791 112.731 114.554 -0.053 0.000 2.867 64 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 64 T C 1.735 176.419 174.700 -0.026 0.000 1.057 64 T CA 1.723 63.790 62.100 -0.056 0.000 1.136 64 T CB -0.369 68.464 68.868 -0.059 0.000 0.874 64 T HN 0.639 nan 8.240 nan 0.000 0.466 65 E N 1.283 121.470 120.200 -0.021 0.000 2.038 65 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 65 E C 2.529 179.135 176.600 0.009 0.000 1.000 65 E CA 1.257 57.652 56.400 -0.007 0.000 0.803 65 E CB -0.659 29.032 29.700 -0.015 0.000 0.750 65 E HN 0.644 nan 8.360 nan 0.000 0.448 66 A N 1.420 124.245 122.820 0.010 0.000 1.884 66 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 66 A C 2.303 179.922 177.584 0.059 0.000 1.197 66 A CA 1.937 53.991 52.037 0.028 0.000 0.637 66 A CB -1.016 17.999 19.000 0.025 0.000 0.827 66 A HN 0.384 nan 8.150 nan 0.000 0.450 67 L N -1.244 120.014 121.223 0.057 0.000 2.083 67 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 67 L C 3.086 180.069 176.870 0.189 0.000 1.083 67 L CA 1.200 56.120 54.840 0.132 0.000 0.752 67 L CB -0.682 41.347 42.059 -0.049 0.000 0.899 67 L HN 0.495 nan 8.230 nan 0.000 0.433 68 A N -0.216 122.660 122.820 0.093 0.000 1.897 68 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 68 A C 2.301 179.925 177.584 0.066 0.000 1.181 68 A CA 1.028 53.116 52.037 0.084 0.000 0.620 68 A CB -0.215 18.810 19.000 0.042 0.000 0.821 68 A HN 0.187 nan 8.150 nan 0.000 0.443 69 K N 0.391 120.820 120.400 0.048 0.000 2.152 69 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 69 K C 2.247 178.867 176.600 0.033 0.000 1.048 69 K CA 1.344 57.650 56.287 0.032 0.000 0.933 69 K CB -0.639 31.875 32.500 0.023 0.000 0.721 69 K HN 0.518 nan 8.250 nan 0.000 0.447 70 S N 0.075 115.807 115.700 0.053 0.000 2.400 70 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 70 S C 1.665 176.262 174.600 -0.005 0.000 1.025 70 S CA 2.000 60.221 58.200 0.035 0.000 0.993 70 S CB -0.400 62.848 63.200 0.080 0.000 0.808 70 S HN 0.548 nan 8.310 nan 0.000 0.478 71 G N 0.080 108.888 108.800 0.013 0.000 2.220 71 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.269 71 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.269 71 G C 1.067 175.914 174.900 -0.087 0.000 0.977 71 G CA 1.272 46.362 45.100 -0.017 0.000 0.634 71 G HN 1.140 nan 8.290 nan 0.000 0.539 72 K N -1.093 119.185 120.400 -0.203 0.000 2.280 72 K HA 0.303 4.623 4.320 -0.000 0.000 0.202 72 K C 0.871 177.113 176.600 -0.596 0.000 1.047 72 K CA 1.641 57.640 56.287 -0.480 0.000 0.942 72 K CB -0.347 31.709 32.500 -0.740 0.000 0.739 72 K HN 0.762 nan 8.250 nan 0.000 0.457 73 Y N -0.580 119.715 120.300 -0.008 0.000 2.509 73 Y HA 0.339 4.889 4.550 -0.000 0.000 0.341 73 Y C 0.696 176.591 175.900 -0.010 0.000 1.038 73 Y CA -1.480 56.614 58.100 -0.010 0.000 1.089 73 Y CB 2.188 40.639 38.460 -0.014 0.000 1.241 73 Y HN 0.028 nan 8.280 nan 0.000 0.468 74 D N 1.059 121.550 120.400 0.152 0.000 2.333 74 D HA 0.323 4.963 4.640 -0.000 0.000 0.208 74 D C 0.005 176.345 176.300 0.067 0.000 0.984 74 D CA 0.721 54.767 54.000 0.077 0.000 0.873 74 D CB 0.605 41.436 40.800 0.051 0.000 0.935 74 D HN 0.534 nan 8.370 nan 0.000 0.521 75 A N -0.014 122.854 122.820 0.080 0.000 2.590 75 A HA 0.456 4.776 4.320 -0.000 0.000 0.294 75 A C -1.562 176.019 177.584 -0.004 0.000 1.046 75 A CA -0.602 51.455 52.037 0.033 0.000 0.684 75 A CB 1.211 20.221 19.000 0.017 0.000 1.279 75 A HN -0.110 nan 8.150 nan 0.000 0.415 76 V N 1.316 121.210 119.914 -0.033 0.000 2.487 76 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 76 V C -0.290 175.757 176.094 -0.078 0.000 1.028 76 V CA -0.656 61.590 62.300 -0.090 0.000 0.860 76 V CB 1.642 33.405 31.823 -0.099 0.000 0.991 76 V HN 0.779 nan 8.190 nan 0.000 0.427 77 V N 3.982 123.834 119.914 -0.105 0.000 2.407 77 V HA 0.685 4.805 4.120 -0.000 0.000 0.278 77 V C 0.537 176.553 176.094 -0.130 0.000 1.037 77 V CA -0.380 61.861 62.300 -0.099 0.000 0.900 77 V CB 1.539 33.303 31.823 -0.099 0.000 0.983 77 V HN 0.985 nan 8.190 nan 0.000 0.459 78 A N 6.468 129.215 122.820 -0.123 0.000 2.253 78 A HA 0.782 5.102 4.320 -0.000 0.000 0.316 78 A C -0.960 176.501 177.584 -0.205 0.000 1.327 78 A CA -0.375 51.570 52.037 -0.154 0.000 0.917 78 A CB 0.256 19.185 19.000 -0.118 0.000 1.162 78 A HN 0.606 nan 8.150 nan 0.000 0.535 79 L N 2.342 123.442 121.223 -0.205 0.000 2.322 79 L HA 0.871 5.211 4.340 -0.000 0.000 0.281 79 L C 0.578 177.342 176.870 -0.178 0.000 1.014 79 L CA 0.203 54.921 54.840 -0.204 0.000 0.815 79 L CB 1.525 43.463 42.059 -0.201 0.000 1.247 79 L HN 0.954 nan 8.230 nan 0.000 0.421 80 G N 1.041 109.739 108.800 -0.170 0.000 2.466 80 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 80 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 80 G C -1.597 173.239 174.900 -0.106 0.000 1.460 80 G CA -0.451 44.583 45.100 -0.111 0.000 0.791 80 G HN 0.358 nan 8.290 nan 0.000 0.505 81 T N -0.112 114.403 114.554 -0.064 0.000 2.861 81 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 81 T C -0.867 173.791 174.700 -0.071 0.000 1.003 81 T CA -0.335 61.733 62.100 -0.053 0.000 0.977 81 T CB 1.773 70.630 68.868 -0.019 0.000 0.996 81 T HN 0.685 nan 8.240 nan 0.000 0.448 82 V N 5.191 125.092 119.914 -0.023 0.000 2.398 82 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 82 V C -0.340 175.865 176.094 0.185 0.000 1.014 82 V CA -0.726 61.583 62.300 0.015 0.000 0.838 82 V CB 0.993 32.793 31.823 -0.038 0.000 1.018 82 V HN 0.786 nan 8.190 nan 0.000 0.432 83 I N 3.903 124.542 120.570 0.115 0.000 2.353 83 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 83 I C 0.735 176.921 176.117 0.116 0.000 0.992 83 I CA -0.572 60.788 61.300 0.100 0.000 1.268 83 I CB 1.314 39.316 38.000 0.004 0.000 1.387 83 I HN 0.564 nan 8.210 nan 0.000 0.478 84 R N 4.078 124.486 120.500 -0.153 0.000 2.570 84 R HA 0.308 4.647 4.340 -0.000 0.000 0.277 84 R C 0.200 176.422 176.300 -0.130 0.000 1.039 84 R CA 0.204 56.063 56.100 -0.402 0.000 1.065 84 R CB 0.616 30.370 30.300 -0.910 0.000 0.964 84 R HN 0.878 nan 8.270 nan 0.000 0.428 85 G N 1.360 110.149 108.800 -0.019 0.000 2.990 85 G HA2 0.321 4.281 3.960 -0.000 0.000 0.208 85 G HA3 0.321 4.281 3.960 -0.000 0.000 0.208 85 G C 0.569 175.468 174.900 -0.002 0.000 1.334 85 G CA -0.287 44.821 45.100 0.014 0.000 1.024 85 G HN 0.678 nan 8.290 nan 0.000 0.574 86 G N -1.142 107.669 108.800 0.019 0.000 2.484 86 G HA2 0.260 4.220 3.960 -0.000 0.000 0.218 86 G HA3 0.260 4.220 3.960 -0.000 0.000 0.218 86 G C 0.975 175.894 174.900 0.033 0.000 1.130 86 G CA 1.730 46.837 45.100 0.013 0.000 0.784 86 G HN 0.963 nan 8.290 nan 0.000 0.543 87 T N -3.784 110.811 114.554 0.068 0.000 2.938 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 87 T C 1.015 175.797 174.700 0.137 0.000 1.028 87 T CA 0.076 62.236 62.100 0.100 0.000 1.005 87 T CB 1.941 70.880 68.868 0.119 0.000 1.157 87 T HN 0.202 nan 8.240 nan 0.000 0.550 88 A N -0.550 122.359 122.820 0.149 0.000 2.276 88 A HA 0.103 4.423 4.320 -0.000 0.000 0.212 88 A C 1.795 179.471 177.584 0.155 0.000 1.230 88 A CA 0.221 52.327 52.037 0.115 0.000 0.844 88 A CB -1.447 17.589 19.000 0.060 0.000 0.860 88 A HN 1.045 nan 8.150 nan 0.000 0.486 89 H N -0.731 118.439 119.070 0.166 0.000 2.352 89 H HA -0.232 4.324 4.556 -0.000 0.000 0.299 89 H C 1.753 177.159 175.328 0.130 0.000 1.097 89 H CA 2.176 58.336 56.048 0.186 0.000 1.311 89 H CB -0.243 29.601 29.762 0.137 0.000 1.377 89 H HN 0.611 nan 8.280 nan 0.000 0.504 90 F N 1.950 121.911 119.950 0.019 0.000 2.087 90 F HA -0.283 4.244 4.527 0.000 0.000 0.299 90 F C 2.450 178.163 175.800 -0.146 0.000 1.100 90 F CA 2.250 60.214 58.000 -0.061 0.000 1.226 90 F CB -0.348 38.636 39.000 -0.027 0.000 0.983 90 F HN 0.166 nan 8.300 nan 0.000 0.479 91 E N -0.523 119.543 120.200 -0.222 0.000 2.058 91 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 91 E C 1.962 178.259 176.600 -0.505 0.000 0.997 91 E CA 2.138 58.262 56.400 -0.460 0.000 0.801 91 E CB -0.516 28.827 29.700 -0.595 0.000 0.746 91 E HN 0.639 nan 8.360 nan 0.000 0.450 92 Y N -1.149 119.040 120.300 -0.185 0.000 2.365 92 Y HA -0.018 4.532 4.550 -0.000 0.000 0.293 92 Y C 2.100 177.899 175.900 -0.167 0.000 1.119 92 Y CA 0.415 58.422 58.100 -0.155 0.000 1.203 92 Y CB -0.441 37.933 38.460 -0.143 0.000 1.026 92 Y HN -0.071 nan 8.280 nan 0.000 0.549 93 V N 0.021 119.825 119.914 -0.183 0.000 2.229 93 V HA -0.292 3.828 4.120 -0.000 0.000 0.243 93 V C 2.564 178.621 176.094 -0.063 0.000 1.042 93 V CA 1.936 64.169 62.300 -0.113 0.000 1.000 93 V CB -1.418 30.263 31.823 -0.237 0.000 0.637 93 V HN 0.387 nan 8.190 nan 0.000 0.446 94 A N 0.353 123.011 122.820 -0.269 0.000 2.024 94 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 94 A C 2.293 179.814 177.584 -0.105 0.000 1.164 94 A CA 2.067 53.966 52.037 -0.230 0.000 0.643 94 A CB -1.144 17.539 19.000 -0.528 0.000 0.806 94 A HN 0.576 nan 8.150 nan 0.000 0.451 95 G N -0.584 108.144 108.800 -0.120 0.000 2.454 95 G HA2 0.106 4.066 3.960 -0.000 0.000 0.214 95 G HA3 0.106 4.066 3.960 -0.000 0.000 0.214 95 G C 1.529 176.445 174.900 0.026 0.000 1.217 95 G CA 0.941 46.014 45.100 -0.045 0.000 0.799 95 G HN 0.730 nan 8.290 nan 0.000 0.538 96 G N 0.577 109.437 108.800 0.101 0.000 2.527 96 G HA2 0.142 4.102 3.960 -0.000 0.000 0.219 96 G HA3 0.142 4.102 3.960 -0.000 0.000 0.219 96 G C 1.644 176.564 174.900 0.035 0.000 1.117 96 G CA 1.520 46.693 45.100 0.123 0.000 0.759 96 G HN 0.688 nan 8.290 nan 0.000 0.556 97 A N 0.197 123.053 122.820 0.062 0.000 1.942 97 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 97 A C 2.520 180.187 177.584 0.138 0.000 1.214 97 A CA 1.549 53.624 52.037 0.063 0.000 0.686 97 A CB -0.622 18.430 19.000 0.085 0.000 0.871 97 A HN 0.372 nan 8.150 nan 0.000 0.460 98 S N 0.632 116.420 115.700 0.146 0.000 2.359 98 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 98 S C 1.741 176.305 174.600 -0.059 0.000 1.035 98 S CA 2.071 60.279 58.200 0.014 0.000 1.018 98 S CB -0.626 62.440 63.200 -0.223 0.000 0.876 98 S HN 0.701 nan 8.310 nan 0.000 0.448 99 N N 0.364 119.038 118.700 -0.042 0.000 2.207 99 N HA 0.093 4.832 4.740 -0.000 0.000 0.182 99 N C 2.053 177.546 175.510 -0.027 0.000 1.020 99 N CA 0.726 53.750 53.050 -0.044 0.000 0.858 99 N CB -0.596 37.873 38.487 -0.030 0.000 0.991 99 N HN 0.490 nan 8.380 nan 0.000 0.427 100 G N 1.772 110.558 108.800 -0.023 0.000 2.514 100 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 100 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 100 G C 1.429 176.316 174.900 -0.021 0.000 1.198 100 G CA 0.716 45.791 45.100 -0.040 0.000 0.780 100 G HN 0.129 nan 8.290 nan 0.000 0.565 101 L N 0.690 121.920 121.223 0.011 0.000 2.017 101 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 101 L C 3.464 180.346 176.870 0.019 0.000 1.073 101 L CA 1.108 55.969 54.840 0.034 0.000 0.745 101 L CB -0.476 41.654 42.059 0.119 0.000 0.894 101 L HN 0.328 nan 8.230 nan 0.000 0.432 102 A N -0.982 121.838 122.820 -0.001 0.000 1.940 102 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 102 A C 2.538 180.110 177.584 -0.021 0.000 1.176 102 A CA 2.134 54.155 52.037 -0.026 0.000 0.631 102 A CB -0.697 18.261 19.000 -0.069 0.000 0.814 102 A HN 0.389 nan 8.150 nan 0.000 0.446 103 S N -0.663 115.025 115.700 -0.021 0.000 2.343 103 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 103 S C 1.941 176.533 174.600 -0.012 0.000 1.033 103 S CA 1.632 59.821 58.200 -0.018 0.000 1.014 103 S CB -0.612 62.577 63.200 -0.020 0.000 0.915 103 S HN 0.320 nan 8.310 nan 0.000 0.435 104 V N 2.462 122.369 119.914 -0.012 0.000 2.278 104 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 104 V C 2.852 178.945 176.094 -0.002 0.000 1.062 104 V CA 2.168 64.464 62.300 -0.008 0.000 1.038 104 V CB -1.459 30.358 31.823 -0.010 0.000 0.646 104 V HN 0.647 nan 8.190 nan 0.000 0.447 105 A N -0.891 121.928 122.820 -0.000 0.000 1.908 105 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 105 A C 2.265 179.849 177.584 -0.000 0.000 1.181 105 A CA 2.292 54.330 52.037 0.003 0.000 0.627 105 A CB -0.590 18.412 19.000 0.005 0.000 0.818 105 A HN 0.668 nan 8.150 nan 0.000 0.445 106 Q N -0.662 119.135 119.800 -0.005 0.000 2.119 106 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 106 Q C 1.050 177.048 176.000 -0.004 0.000 0.972 106 Q CA 1.821 57.620 55.803 -0.006 0.000 0.847 106 Q CB -0.111 28.620 28.738 -0.011 0.000 0.903 106 Q HN 0.617 nan 8.270 nan 0.000 0.433 107 D N -0.100 120.298 120.400 -0.004 0.000 2.162 107 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 107 D C 2.030 178.331 176.300 0.001 0.000 0.964 107 D CA 1.544 55.543 54.000 -0.002 0.000 0.847 107 D CB -0.279 40.520 40.800 -0.003 0.000 0.988 107 D HN 0.344 nan 8.370 nan 0.000 0.480 108 S N -0.510 115.192 115.700 0.004 0.000 2.489 108 S HA 0.147 4.617 4.470 -0.000 0.000 0.228 108 S C 1.926 176.531 174.600 0.009 0.000 0.995 108 S CA 1.046 59.252 58.200 0.008 0.000 0.934 108 S CB -0.084 63.124 63.200 0.014 0.000 0.771 108 S HN 0.334 nan 8.310 nan 0.000 0.522 109 G N 0.447 109.251 108.800 0.006 0.000 2.196 109 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.268 109 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.268 109 G C 0.142 175.048 174.900 0.010 0.000 0.975 109 G CA 0.377 45.480 45.100 0.006 0.000 0.648 109 G HN 0.805 nan 8.290 nan 0.000 0.538 110 V N 2.051 121.973 119.914 0.015 0.000 2.530 110 V HA 0.401 4.521 4.120 -0.000 0.000 0.282 110 V C -1.476 174.628 176.094 0.016 0.000 1.048 110 V CA -1.372 60.941 62.300 0.021 0.000 0.997 110 V CB 1.307 33.150 31.823 0.032 0.000 0.987 110 V HN 0.110 nan 8.190 nan 0.000 0.477 111 P HA 0.210 nan 4.420 nan 0.000 0.271 111 P C -0.847 176.459 177.300 0.010 0.000 1.220 111 P CA 0.048 63.155 63.100 0.012 0.000 0.768 111 P CB 0.608 32.315 31.700 0.011 0.000 0.848 112 V N 2.997 122.920 119.914 0.013 0.000 2.487 112 V HA 0.618 4.738 4.120 -0.000 0.000 0.298 112 V C 0.192 176.308 176.094 0.036 0.000 1.028 112 V CA -0.930 61.380 62.300 0.015 0.000 0.860 112 V CB 1.602 33.437 31.823 0.020 0.000 0.991 112 V HN 0.594 nan 8.190 nan 0.000 0.427 113 A N 4.371 127.206 122.820 0.024 0.000 2.274 113 A HA 0.677 4.997 4.320 -0.000 0.000 0.309 113 A C -0.718 176.907 177.584 0.067 0.000 1.226 113 A CA -0.295 51.766 52.037 0.040 0.000 0.853 113 A CB 0.146 19.146 19.000 -0.000 0.000 1.146 113 A HN 0.792 nan 8.150 nan 0.000 0.518 114 F N 3.757 123.686 119.950 -0.036 0.000 2.515 114 F HA 0.484 5.011 4.527 -0.000 0.000 0.353 114 F C 1.023 176.802 175.800 -0.034 0.000 1.213 114 F CA -0.351 57.627 58.000 -0.037 0.000 1.194 114 F CB 0.370 39.351 39.000 -0.032 0.000 1.488 114 F HN 0.505 nan 8.300 nan 0.000 0.619 115 G N 5.177 113.773 108.800 -0.339 0.000 4.464 115 G HA2 0.446 4.406 3.960 -0.000 0.000 0.297 115 G HA3 0.446 4.406 3.960 -0.000 0.000 0.297 115 G C -1.160 173.478 174.900 -0.437 0.000 1.342 115 G CA -0.294 44.635 45.100 -0.286 0.000 1.335 115 G HN 0.349 nan 8.290 nan 0.000 0.609 116 V N 1.589 121.013 119.914 -0.818 0.000 2.357 116 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 116 V C 0.370 176.263 176.094 -0.335 0.000 1.018 116 V CA -0.976 60.932 62.300 -0.653 0.000 0.841 116 V CB 1.541 32.819 31.823 -0.910 0.000 0.991 116 V HN 0.277 nan 8.190 nan 0.000 0.437 117 L N 4.758 125.890 121.223 -0.152 0.000 2.416 117 L HA 0.418 4.758 4.340 -0.000 0.000 0.272 117 L C 0.478 177.367 176.870 0.031 0.000 1.161 117 L CA 0.217 55.039 54.840 -0.031 0.000 0.845 117 L CB 1.109 43.160 42.059 -0.013 0.000 1.119 117 L HN 0.843 nan 8.230 nan 0.000 0.464 118 T N -1.455 113.166 114.554 0.111 0.000 3.226 118 T HA 0.339 4.689 4.350 -0.000 0.000 0.378 118 T C -0.041 174.807 174.700 0.246 0.000 1.380 118 T CA -0.834 61.399 62.100 0.222 0.000 1.396 118 T CB 0.634 69.636 68.868 0.223 0.000 1.044 118 T HN 0.664 nan 8.240 nan 0.000 0.586 119 T N -0.818 113.845 114.554 0.181 0.000 2.937 119 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 119 T C 0.585 175.252 174.700 -0.056 0.000 1.012 119 T CA -0.830 61.307 62.100 0.061 0.000 0.997 119 T CB 1.823 70.711 68.868 0.033 0.000 1.136 119 T HN 0.141 nan 8.240 nan 0.000 0.551 120 E N 0.268 120.410 120.200 -0.098 0.000 2.364 120 E HA 0.174 4.524 4.350 -0.000 0.000 0.196 120 E C 0.804 177.335 176.600 -0.115 0.000 0.990 120 E CA 0.349 56.647 56.400 -0.171 0.000 0.886 120 E CB 0.345 29.964 29.700 -0.135 0.000 0.866 120 E HN 0.773 nan 8.360 nan 0.000 0.493 121 S N -0.732 114.931 115.700 -0.063 0.000 2.618 121 S HA 0.385 4.855 4.470 -0.000 0.000 0.277 121 S C 0.745 175.331 174.600 -0.023 0.000 1.138 121 S CA -0.710 57.464 58.200 -0.044 0.000 0.844 121 S CB 0.964 64.142 63.200 -0.037 0.000 1.127 121 S HN -0.150 nan 8.310 nan 0.000 0.474 122 I N 1.176 121.733 120.570 -0.022 0.000 2.226 122 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 122 I C 2.665 178.784 176.117 0.004 0.000 1.100 122 I CA 1.752 63.044 61.300 -0.012 0.000 1.374 122 I CB -0.911 37.067 38.000 -0.037 0.000 1.057 122 I HN 0.961 nan 8.210 nan 0.000 0.413 123 E N 1.278 121.476 120.200 -0.004 0.000 2.065 123 E HA -0.313 4.037 4.350 -0.000 0.000 0.201 123 E C 2.156 178.765 176.600 0.014 0.000 1.016 123 E CA 2.060 58.464 56.400 0.006 0.000 0.818 123 E CB -0.341 29.357 29.700 -0.003 0.000 0.749 123 E HN 0.578 nan 8.360 nan 0.000 0.453 124 Q N -0.459 119.345 119.800 0.008 0.000 2.084 124 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 124 Q C 2.290 178.304 176.000 0.023 0.000 0.978 124 Q CA 1.376 57.186 55.803 0.012 0.000 0.844 124 Q CB -0.265 28.476 28.738 0.005 0.000 0.898 124 Q HN 0.459 nan 8.270 nan 0.000 0.426 125 A N 1.295 124.132 122.820 0.028 0.000 1.908 125 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 125 A C 2.015 179.629 177.584 0.050 0.000 1.181 125 A CA 1.243 53.303 52.037 0.038 0.000 0.627 125 A CB -0.617 18.409 19.000 0.044 0.000 0.818 125 A HN 0.296 nan 8.150 nan 0.000 0.445 126 I N -0.059 120.549 120.570 0.063 0.000 2.361 126 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 126 I C 2.152 178.299 176.117 0.049 0.000 1.133 126 I CA 1.550 62.897 61.300 0.078 0.000 1.413 126 I CB -1.559 36.496 38.000 0.092 0.000 1.073 126 I HN 0.477 nan 8.210 nan 0.000 0.424 127 E N 0.806 121.027 120.200 0.036 0.000 2.204 127 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 127 E C 1.938 178.550 176.600 0.021 0.000 0.989 127 E CA 0.814 57.229 56.400 0.025 0.000 0.824 127 E CB 0.023 29.735 29.700 0.020 0.000 0.756 127 E HN 0.477 nan 8.360 nan 0.000 0.477 128 R N -0.519 119.994 120.500 0.022 0.000 2.362 128 R HA 0.230 4.570 4.340 -0.000 0.000 0.227 128 R C 0.812 177.118 176.300 0.009 0.000 0.905 128 R CA 0.217 56.327 56.100 0.015 0.000 1.067 128 R CB 0.864 31.174 30.300 0.016 0.000 1.078 128 R HN -0.075 nan 8.270 nan 0.000 0.516 129 A N 0.661 123.490 122.820 0.015 0.000 2.684 129 A HA 0.450 4.770 4.320 -0.000 0.000 0.288 129 A C 0.759 178.343 177.584 0.001 0.000 1.337 129 A CA 0.209 52.251 52.037 0.007 0.000 0.946 129 A CB -0.001 19.011 19.000 0.021 0.000 1.093 129 A HN 0.300 nan 8.150 nan 0.000 0.543 130 G N -0.666 108.135 108.800 0.002 0.000 2.245 130 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.130 130 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.130 130 G C 0.239 175.142 174.900 0.004 0.000 1.040 130 G CA 0.570 45.669 45.100 -0.002 0.000 0.713 130 G HN 1.390 nan 8.290 nan 0.000 0.488 131 T N -3.258 111.302 114.554 0.009 0.000 2.442 131 T HA 0.512 4.862 4.350 -0.000 0.000 0.196 131 T C 1.568 176.274 174.700 0.010 0.000 0.744 131 T CA 0.661 62.768 62.100 0.012 0.000 1.320 131 T CB 0.391 69.270 68.868 0.019 0.000 1.899 131 T HN 0.062 nan 8.240 nan 0.000 0.464 132 K N 1.395 121.802 120.400 0.012 0.000 2.077 132 K HA -0.061 4.259 4.320 -0.000 0.000 0.213 132 K C 1.802 178.408 176.600 0.009 0.000 1.051 132 K CA 1.816 58.109 56.287 0.010 0.000 0.929 132 K CB -0.604 31.902 32.500 0.011 0.000 0.715 132 K HN 0.601 nan 8.250 nan 0.000 0.451 133 A N 1.097 123.923 122.820 0.010 0.000 2.797 133 A HA 0.424 4.744 4.320 -0.000 0.000 0.287 133 A C 0.681 178.270 177.584 0.008 0.000 1.369 133 A CA 0.316 52.359 52.037 0.010 0.000 0.968 133 A CB -0.679 18.329 19.000 0.013 0.000 1.069 133 A HN 0.432 nan 8.150 nan 0.000 0.571 134 G N 0.428 109.231 108.800 0.006 0.000 2.601 134 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 134 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 134 G C -0.216 174.684 174.900 0.000 0.000 1.294 134 G CA 0.038 45.140 45.100 0.003 0.000 0.912 134 G HN 0.813 nan 8.290 nan 0.000 0.574 135 N N 0.453 119.150 118.700 -0.004 0.000 2.617 135 N HA 0.263 5.003 4.740 -0.000 0.000 0.263 135 N C 1.152 176.653 175.510 -0.016 0.000 1.074 135 N CA -0.490 52.554 53.050 -0.010 0.000 0.841 135 N CB 1.115 39.594 38.487 -0.014 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.114 121.504 120.400 -0.017 0.000 2.286 136 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 136 K C 1.472 178.047 176.600 -0.042 0.000 1.045 136 K CA 1.173 57.446 56.287 -0.024 0.000 0.935 136 K CB 0.068 32.552 32.500 -0.027 0.000 0.737 136 K HN 0.612 nan 8.250 nan 0.000 0.460 137 G N 1.126 109.898 108.800 -0.048 0.000 2.484 137 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 137 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 137 G C 1.613 176.483 174.900 -0.049 0.000 1.219 137 G CA 1.073 46.137 45.100 -0.061 0.000 0.791 137 G HN 0.364 nan 8.290 nan 0.000 0.550 138 A N 0.507 123.305 122.820 -0.036 0.000 1.978 138 A HA -0.076 4.243 4.320 -0.000 0.000 0.220 138 A C 2.180 179.751 177.584 -0.022 0.000 1.170 138 A CA 2.159 54.179 52.037 -0.028 0.000 0.636 138 A CB -0.461 18.527 19.000 -0.020 0.000 0.810 138 A HN 0.553 nan 8.150 nan 0.000 0.448 139 E N -0.203 119.986 120.200 -0.019 0.000 2.072 139 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 139 E C 2.100 178.695 176.600 -0.009 0.000 0.985 139 E CA 0.919 57.313 56.400 -0.010 0.000 0.801 139 E CB -0.245 29.453 29.700 -0.003 0.000 0.750 139 E HN 0.529 nan 8.360 nan 0.000 0.452 140 A N 1.232 124.040 122.820 -0.020 0.000 1.930 140 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 140 A C 2.388 179.958 177.584 -0.024 0.000 1.175 140 A CA 1.576 53.600 52.037 -0.021 0.000 0.627 140 A CB -0.683 18.288 19.000 -0.049 0.000 0.815 140 A HN 0.409 nan 8.150 nan 0.000 0.443 141 A N -0.548 122.251 122.820 -0.034 0.000 1.902 141 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 141 A C 2.035 179.607 177.584 -0.019 0.000 1.181 141 A CA 1.755 53.772 52.037 -0.033 0.000 0.623 141 A CB -0.544 18.433 19.000 -0.037 0.000 0.818 141 A HN 0.392 nan 8.150 nan 0.000 0.443 142 L N 0.376 121.591 121.223 -0.014 0.000 2.027 142 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 142 L C 3.026 179.895 176.870 -0.003 0.000 1.074 142 L CA 2.611 57.446 54.840 -0.007 0.000 0.745 142 L CB -1.324 40.732 42.059 -0.005 0.000 0.898 142 L HN 0.656 nan 8.230 nan 0.000 0.433 143 T N -3.382 111.172 114.554 0.000 0.000 2.803 143 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 143 T C 1.901 176.604 174.700 0.005 0.000 1.052 143 T CA 1.056 63.160 62.100 0.006 0.000 1.136 143 T CB -0.602 68.274 68.868 0.013 0.000 0.864 143 T HN 0.261 nan 8.240 nan 0.000 0.467 144 A N 2.202 125.021 122.820 -0.000 0.000 1.845 144 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 144 A C 2.460 180.045 177.584 0.001 0.000 1.195 144 A CA 1.578 53.614 52.037 -0.002 0.000 0.616 144 A CB -1.050 17.943 19.000 -0.012 0.000 0.832 144 A HN 0.522 nan 8.150 nan 0.000 0.443 145 L N -0.842 120.380 121.223 -0.001 0.000 1.971 145 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 145 L C 2.746 179.618 176.870 0.003 0.000 1.072 145 L CA 2.179 57.020 54.840 0.002 0.000 0.758 145 L CB -0.733 41.325 42.059 -0.000 0.000 0.889 145 L HN 0.626 nan 8.230 nan 0.000 0.433 146 E N -0.284 119.917 120.200 0.003 0.000 2.097 146 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 146 E C 2.354 178.957 176.600 0.004 0.000 1.000 146 E CA 1.358 57.759 56.400 0.003 0.000 0.804 146 E CB 0.072 29.774 29.700 0.003 0.000 0.740 146 E HN 0.295 nan 8.360 nan 0.000 0.454 147 M N 0.418 120.021 119.600 0.005 0.000 2.086 147 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 147 M C 2.347 178.650 176.300 0.006 0.000 1.067 147 M CA 1.257 56.561 55.300 0.006 0.000 1.116 147 M CB -0.864 31.740 32.600 0.007 0.000 1.348 147 M HN 0.252 nan 8.290 nan 0.000 0.407 148 I N 0.717 121.291 120.570 0.008 0.000 2.113 148 I HA -0.410 3.760 4.170 -0.000 0.000 0.242 148 I C 1.990 178.111 176.117 0.007 0.000 1.057 148 I CA 1.537 62.843 61.300 0.009 0.000 1.314 148 I CB -0.730 37.276 38.000 0.011 0.000 1.022 148 I HN 0.344 nan 8.210 nan 0.000 0.408 149 N N 0.377 119.080 118.700 0.005 0.000 2.142 149 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 149 N C 1.862 177.374 175.510 0.003 0.000 1.023 149 N CA 1.044 54.096 53.050 0.004 0.000 0.852 149 N CB -0.676 37.813 38.487 0.003 0.000 0.998 149 N HN 0.164 nan 8.380 nan 0.000 0.424 150 V N 1.593 121.509 119.914 0.003 0.000 2.332 150 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 150 V C 2.324 178.420 176.094 0.002 0.000 1.055 150 V CA 1.319 63.621 62.300 0.002 0.000 1.038 150 V CB -0.550 31.275 31.823 0.002 0.000 0.651 150 V HN 0.234 nan 8.190 nan 0.000 0.450 151 L N -0.347 120.878 121.223 0.003 0.000 1.988 151 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 151 L C 2.596 179.468 176.870 0.003 0.000 1.071 151 L CA 2.046 56.888 54.840 0.003 0.000 0.744 151 L CB -0.706 41.356 42.059 0.005 0.000 0.893 151 L HN 0.256 nan 8.230 nan 0.000 0.433 152 K N 0.691 121.093 120.400 0.003 0.000 2.189 152 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 152 K C 1.347 177.948 176.600 0.001 0.000 1.046 152 K CA 1.500 57.788 56.287 0.003 0.000 0.928 152 K CB -0.119 32.383 32.500 0.003 0.000 0.720 152 K HN 0.328 nan 8.250 nan 0.000 0.458 153 A N 1.234 124.054 122.820 0.001 0.000 2.416 153 A HA 0.260 4.580 4.320 -0.000 0.000 0.252 153 A C 0.047 177.632 177.584 0.000 0.000 1.353 153 A CA -0.082 51.956 52.037 0.001 0.000 0.996 153 A CB -0.808 18.193 19.000 0.001 0.000 0.961 153 A HN 0.385 nan 8.150 nan 0.000 0.523 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494