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 2fyi_1_B DATA FIRST_RESID 85 DATA SEQUENCE SHMTNDTSGV LTIATTHTQA RYSLPEVIKA FRELFPEVRL ELIQGTPQEI DATA SEQUENCE ATLLQNGEAD IGIASERLSN DPQLVAFPWF RWHHSLLVPH DHPLTQISPL DATA SEQUENCE TLESIAKWPL ITYRQGITGR SRIDDAFARK GLLADIVLSA QDSDVIKTYV DATA SEQUENCE ALGLGIGLVA EQSSGEQEEE NLIRLDTRHL FDANTVWLGL KRGQLQRNYV DATA SEQUENCE WRFLELCNAG LSVEDIKRQV MES 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 85 S HA 0.000 nan 4.470 nan 0.000 0.327 85 S C 0.000 174.631 174.600 0.052 0.000 1.055 85 S CA 0.000 58.242 58.200 0.069 0.000 1.107 85 S CB 0.000 63.333 63.200 0.221 0.000 0.593 86 H N 1.013 120.036 119.070 -0.078 0.000 2.544 86 H HA 0.603 5.158 4.556 -0.000 0.000 0.365 86 H C 0.553 175.835 175.328 -0.077 0.000 1.268 86 H CA -0.436 55.557 56.048 -0.092 0.000 1.400 86 H CB 0.216 29.888 29.762 -0.149 0.000 1.538 86 H HN 0.449 nan 8.280 nan 0.000 0.597 87 M N 0.763 120.353 119.600 -0.018 0.000 2.495 87 M HA -0.007 4.472 4.480 -0.000 0.000 0.237 87 M C 0.920 177.199 176.300 -0.036 0.000 1.131 87 M CA 0.506 55.781 55.300 -0.042 0.000 1.032 87 M CB -0.152 32.453 32.600 0.009 0.000 1.513 87 M HN 0.794 nan 8.290 nan 0.000 0.488 88 T N -3.591 110.936 114.554 -0.044 0.000 3.186 88 T HA 0.186 4.536 4.350 -0.000 0.000 0.257 88 T C 1.259 175.926 174.700 -0.054 0.000 1.029 88 T CA -0.165 61.939 62.100 0.007 0.000 0.916 88 T CB -0.665 68.103 68.868 -0.167 0.000 1.041 88 T HN 0.364 nan 8.240 nan 0.000 0.562 89 N N 1.195 119.774 118.700 -0.202 0.000 2.457 89 N HA -0.051 4.689 4.740 -0.000 0.000 0.180 89 N C 0.112 175.571 175.510 -0.084 0.000 1.050 89 N CA 1.009 53.913 53.050 -0.244 0.000 0.906 89 N CB 0.202 38.432 38.487 -0.427 0.000 0.968 89 N HN 0.438 nan 8.380 nan 0.000 0.445 90 D N -0.912 119.469 120.400 -0.031 0.000 2.433 90 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 90 D C -0.345 175.990 176.300 0.059 0.000 1.114 90 D CA 0.039 54.043 54.000 0.007 0.000 0.837 90 D CB 0.659 41.460 40.800 0.001 0.000 0.984 90 D HN -0.085 nan 8.370 nan 0.000 0.505 91 T N 1.176 115.800 114.554 0.118 0.000 2.866 91 T HA 0.221 4.571 4.350 -0.000 0.000 0.293 91 T C 0.492 175.272 174.700 0.133 0.000 1.005 91 T CA 0.180 62.396 62.100 0.194 0.000 1.162 91 T CB 0.392 69.498 68.868 0.397 0.000 0.968 91 T HN 0.153 nan 8.240 nan 0.000 0.530 92 S N 1.945 117.706 115.700 0.101 0.000 2.709 92 S HA 0.994 5.464 4.470 -0.000 0.000 0.302 92 S C -0.010 174.606 174.600 0.027 0.000 1.127 92 S CA -0.153 58.064 58.200 0.028 0.000 0.905 92 S CB 2.399 65.615 63.200 0.026 0.000 1.151 92 S HN 1.302 nan 8.310 nan 0.000 0.510 93 G N -0.838 107.928 108.800 -0.057 0.000 2.340 93 G HA2 0.360 4.320 3.960 -0.000 0.000 0.282 93 G HA3 0.360 4.320 3.960 -0.000 0.000 0.282 93 G C -1.949 172.866 174.900 -0.140 0.000 1.312 93 G CA -0.189 44.902 45.100 -0.015 0.000 0.942 93 G HN 1.536 nan 8.290 nan 0.000 0.495 94 V N 0.451 120.337 119.914 -0.048 0.000 2.483 94 V HA 0.654 4.773 4.120 -0.000 0.000 0.297 94 V C -0.504 175.564 176.094 -0.042 0.000 1.027 94 V CA -0.619 61.630 62.300 -0.085 0.000 0.855 94 V CB 1.402 33.203 31.823 -0.037 0.000 0.995 94 V HN 1.052 nan 8.190 nan 0.000 0.424 95 L N 5.116 126.255 121.223 -0.139 0.000 2.265 95 L HA 0.692 5.032 4.340 -0.000 0.000 0.289 95 L C 0.161 176.918 176.870 -0.189 0.000 1.033 95 L CA 0.627 55.405 54.840 -0.103 0.000 0.814 95 L CB 1.499 43.410 42.059 -0.247 0.000 1.203 95 L HN 0.714 nan 8.230 nan 0.000 0.423 96 T N 6.722 121.180 114.554 -0.161 0.000 2.749 96 T HA 0.569 4.919 4.350 -0.000 0.000 0.287 96 T C 0.032 174.605 174.700 -0.211 0.000 0.970 96 T CA -0.053 61.949 62.100 -0.163 0.000 0.980 96 T CB 0.477 69.281 68.868 -0.107 0.000 0.924 96 T HN 0.430 nan 8.240 nan 0.000 0.456 97 I N 2.620 123.053 120.570 -0.228 0.000 2.404 97 I HA 0.622 4.792 4.170 -0.000 0.000 0.293 97 I C 0.207 176.249 176.117 -0.125 0.000 0.992 97 I CA -1.014 60.147 61.300 -0.231 0.000 1.149 97 I CB 1.545 39.353 38.000 -0.321 0.000 1.315 97 I HN 0.629 nan 8.210 nan 0.000 0.446 98 A N 4.428 127.197 122.820 -0.084 0.000 2.304 98 A HA 0.816 5.135 4.320 -0.000 0.000 0.323 98 A C -0.333 177.250 177.584 -0.002 0.000 1.195 98 A CA -0.361 51.654 52.037 -0.037 0.000 0.826 98 A CB 1.525 20.509 19.000 -0.026 0.000 1.184 98 A HN 0.668 nan 8.150 nan 0.000 0.496 99 T N 0.125 114.688 114.554 0.014 0.000 2.762 99 T HA 0.699 5.049 4.350 -0.000 0.000 0.301 99 T C 0.110 174.837 174.700 0.047 0.000 1.299 99 T CA 0.275 62.404 62.100 0.048 0.000 1.005 99 T CB 1.290 70.195 68.868 0.063 0.000 1.377 99 T HN 1.269 nan 8.240 nan 0.000 0.504 100 T N -0.660 113.930 114.554 0.060 0.000 2.897 100 T HA 0.349 4.699 4.350 -0.000 0.000 0.278 100 T C 1.264 175.997 174.700 0.055 0.000 0.981 100 T CA -0.318 61.820 62.100 0.063 0.000 0.973 100 T CB 0.790 69.694 68.868 0.061 0.000 1.092 100 T HN 0.755 nan 8.240 nan 0.000 0.543 101 H N 0.589 119.651 119.070 -0.014 0.000 2.352 101 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 101 H C 1.732 177.015 175.328 -0.076 0.000 1.097 101 H CA 2.456 58.482 56.048 -0.038 0.000 1.311 101 H CB -0.704 29.058 29.762 -0.000 0.000 1.377 101 H HN 0.771 nan 8.280 nan 0.000 0.504 102 T N 2.250 116.850 114.554 0.077 0.000 2.635 102 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 102 T C 2.067 176.737 174.700 -0.050 0.000 1.040 102 T CA 2.051 64.186 62.100 0.057 0.000 1.156 102 T CB -0.216 68.629 68.868 -0.039 0.000 0.863 102 T HN 0.542 nan 8.240 nan 0.000 0.430 103 Q N 1.243 121.029 119.800 -0.024 0.000 2.212 103 Q HA 0.237 4.577 4.340 -0.000 0.000 0.199 103 Q C 2.620 178.626 176.000 0.009 0.000 0.950 103 Q CA 1.146 56.980 55.803 0.051 0.000 0.863 103 Q CB -0.792 28.067 28.738 0.201 0.000 0.944 103 Q HN 0.548 nan 8.270 nan 0.000 0.465 104 A N 2.510 125.285 122.820 -0.074 0.000 1.917 104 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 104 A C 2.253 179.693 177.584 -0.239 0.000 1.182 104 A CA 1.746 53.708 52.037 -0.125 0.000 0.633 104 A CB -0.374 18.533 19.000 -0.156 0.000 0.819 104 A HN 0.338 nan 8.150 nan 0.000 0.448 105 R N -2.671 117.530 120.500 -0.499 0.000 2.156 105 R HA 0.082 4.422 4.340 -0.000 0.000 0.207 105 R C 1.268 177.246 176.300 -0.536 0.000 1.040 105 R CA 1.228 56.914 56.100 -0.689 0.000 1.013 105 R CB -0.155 29.369 30.300 -1.294 0.000 0.931 105 R HN 0.719 nan 8.270 nan 0.000 0.465 106 Y N -0.707 119.527 120.300 -0.110 0.000 2.445 106 Y HA 0.296 4.845 4.550 -0.000 0.000 0.247 106 Y C 1.628 177.459 175.900 -0.114 0.000 1.129 106 Y CA -0.225 57.810 58.100 -0.108 0.000 1.251 106 Y CB 1.020 39.401 38.460 -0.133 0.000 1.176 106 Y HN -0.078 nan 8.280 nan 0.000 0.522 107 S N -1.197 114.528 115.700 0.041 0.000 3.084 107 S HA 0.113 4.583 4.470 -0.000 0.000 0.262 107 S C 1.414 176.166 174.600 0.254 0.000 1.081 107 S CA -0.222 57.990 58.200 0.021 0.000 0.855 107 S CB -0.066 63.046 63.200 -0.147 0.000 0.857 107 S HN 0.171 nan 8.310 nan 0.000 0.449 108 L N 2.186 123.589 121.223 0.300 0.000 2.083 108 L HA -0.012 4.327 4.340 -0.000 0.000 0.209 108 L C -1.147 175.821 176.870 0.163 0.000 1.083 108 L CA 1.311 56.331 54.840 0.299 0.000 0.752 108 L CB -1.376 40.814 42.059 0.218 0.000 0.899 108 L HN 0.204 nan 8.230 nan 0.000 0.433 109 P HA -0.242 nan 4.420 nan 0.000 0.216 109 P C 1.371 178.713 177.300 0.070 0.000 1.154 109 P CA 1.473 64.608 63.100 0.058 0.000 0.865 109 P CB 0.060 31.771 31.700 0.019 0.000 0.789 110 E N -0.520 119.723 120.200 0.071 0.000 2.038 110 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 110 E C 1.869 178.509 176.600 0.067 0.000 1.000 110 E CA 1.376 57.811 56.400 0.058 0.000 0.803 110 E CB -0.355 29.374 29.700 0.049 0.000 0.750 110 E HN -0.045 nan 8.360 nan 0.000 0.448 111 V N 1.228 121.192 119.914 0.083 0.000 2.295 111 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 111 V C 2.382 178.531 176.094 0.090 0.000 1.049 111 V CA 1.692 64.003 62.300 0.019 0.000 1.024 111 V CB -0.447 31.316 31.823 -0.099 0.000 0.648 111 V HN 0.311 nan 8.190 nan 0.000 0.447 112 I N -0.483 120.172 120.570 0.142 0.000 2.151 112 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 112 I C 2.644 178.881 176.117 0.200 0.000 1.080 112 I CA 1.783 63.201 61.300 0.196 0.000 1.339 112 I CB -0.432 37.647 38.000 0.133 0.000 1.039 112 I HN 0.254 nan 8.210 nan 0.000 0.409 113 K N 0.513 120.987 120.400 0.125 0.000 2.034 113 K HA -0.273 4.047 4.320 -0.000 0.000 0.214 113 K C 2.223 178.884 176.600 0.102 0.000 1.051 113 K CA 1.890 58.235 56.287 0.096 0.000 0.931 113 K CB -0.355 32.179 32.500 0.057 0.000 0.715 113 K HN 0.385 nan 8.250 nan 0.000 0.446 114 A N 0.882 123.760 122.820 0.097 0.000 1.877 114 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 114 A C 2.020 179.674 177.584 0.117 0.000 1.186 114 A CA 1.417 53.493 52.037 0.066 0.000 0.620 114 A CB -0.791 18.233 19.000 0.040 0.000 0.822 114 A HN 0.388 nan 8.150 nan 0.000 0.443 115 F N 0.928 120.925 119.950 0.077 0.000 2.095 115 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 115 F C 2.486 178.404 175.800 0.197 0.000 1.104 115 F CA 1.972 60.096 58.000 0.207 0.000 1.232 115 F CB -0.064 39.112 39.000 0.293 0.000 0.987 115 F HN 0.092 nan 8.300 nan 0.000 0.475 116 R N 0.601 121.277 120.500 0.293 0.000 2.127 116 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 116 R C 1.923 178.236 176.300 0.022 0.000 1.134 116 R CA 1.408 57.599 56.100 0.152 0.000 0.975 116 R CB -0.984 29.408 30.300 0.153 0.000 0.865 116 R HN 0.452 nan 8.270 nan 0.000 0.447 117 E N 0.881 121.075 120.200 -0.011 0.000 2.046 117 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 117 E C 2.191 178.697 176.600 -0.157 0.000 0.982 117 E CA 0.604 56.967 56.400 -0.063 0.000 0.800 117 E CB -0.360 29.291 29.700 -0.081 0.000 0.756 117 E HN 0.146 nan 8.360 nan 0.000 0.449 118 L N -0.297 120.753 121.223 -0.288 0.000 2.083 118 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 118 L C 0.750 177.210 176.870 -0.682 0.000 1.083 118 L CA 1.320 55.804 54.840 -0.594 0.000 0.752 118 L CB 0.047 41.711 42.059 -0.659 0.000 0.899 118 L HN -0.044 nan 8.230 nan 0.000 0.433 119 F N -0.335 119.409 119.950 -0.343 0.000 2.542 119 F HA 0.340 4.867 4.527 -0.000 0.000 0.323 119 F C -1.483 174.191 175.800 -0.210 0.000 1.411 119 F CA -1.927 55.868 58.000 -0.342 0.000 1.124 119 F CB 0.152 38.704 39.000 -0.746 0.000 1.331 119 F HN -0.043 nan 8.300 nan 0.000 0.560 120 P HA -0.182 nan 4.420 nan 0.000 0.219 120 P C 0.963 178.278 177.300 0.024 0.000 1.146 120 P CA 1.418 64.531 63.100 0.021 0.000 0.808 120 P CB 0.516 32.226 31.700 0.016 0.000 0.779 121 E N -0.864 119.353 120.200 0.027 0.000 2.463 121 E HA 0.102 4.452 4.350 -0.000 0.000 0.193 121 E C -0.049 176.545 176.600 -0.011 0.000 1.041 121 E CA -0.105 56.303 56.400 0.013 0.000 0.879 121 E CB -0.138 29.571 29.700 0.016 0.000 0.997 121 E HN 0.033 nan 8.360 nan 0.000 0.478 122 V N 1.797 121.693 119.914 -0.030 0.000 2.383 122 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 122 V C 0.376 176.435 176.094 -0.060 0.000 1.036 122 V CA -0.756 61.462 62.300 -0.136 0.000 0.889 122 V CB 1.331 32.968 31.823 -0.309 0.000 0.985 122 V HN 0.075 nan 8.190 nan 0.000 0.459 123 R N 4.460 124.910 120.500 -0.084 0.000 2.347 123 R HA 0.350 4.690 4.340 -0.000 0.000 0.304 123 R C -0.914 175.348 176.300 -0.063 0.000 1.072 123 R CA -0.573 55.498 56.100 -0.047 0.000 0.980 123 R CB 0.673 30.945 30.300 -0.046 0.000 0.986 123 R HN 0.544 nan 8.270 nan 0.000 0.448 124 L N 3.831 125.038 121.223 -0.026 0.000 2.295 124 L HA 0.407 4.747 4.340 -0.000 0.000 0.285 124 L C -1.055 175.767 176.870 -0.079 0.000 1.035 124 L CA -0.035 54.760 54.840 -0.076 0.000 0.806 124 L CB 1.592 43.627 42.059 -0.041 0.000 1.214 124 L HN 0.710 nan 8.230 nan 0.000 0.426 125 E N 5.534 125.668 120.200 -0.109 0.000 2.222 125 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 125 E C -1.329 175.209 176.600 -0.103 0.000 0.884 125 E CA -0.738 55.610 56.400 -0.086 0.000 0.764 125 E CB 2.289 31.944 29.700 -0.074 0.000 1.169 125 E HN 0.509 nan 8.360 nan 0.000 0.413 126 L N 3.655 124.832 121.223 -0.077 0.000 2.346 126 L HA 0.600 4.940 4.340 -0.000 0.000 0.274 126 L C -0.480 176.360 176.870 -0.050 0.000 1.007 126 L CA -0.860 53.936 54.840 -0.073 0.000 0.818 126 L CB 1.392 43.416 42.059 -0.058 0.000 1.284 126 L HN 0.506 nan 8.230 nan 0.000 0.424 127 I N 2.183 122.725 120.570 -0.046 0.000 2.465 127 I HA 0.318 4.487 4.170 -0.000 0.000 0.291 127 I C -0.222 175.886 176.117 -0.015 0.000 1.014 127 I CA -0.505 60.778 61.300 -0.028 0.000 1.093 127 I CB 2.236 40.219 38.000 -0.028 0.000 1.267 127 I HN 0.607 nan 8.210 nan 0.000 0.431 128 Q N 4.689 124.487 119.800 -0.003 0.000 2.241 128 Q HA 0.733 5.073 4.340 -0.000 0.000 0.254 128 Q C -0.641 175.372 176.000 0.021 0.000 0.917 128 Q CA -0.446 55.364 55.803 0.013 0.000 0.919 128 Q CB 2.081 30.831 28.738 0.021 0.000 1.237 128 Q HN 0.932 nan 8.270 nan 0.000 0.434 129 G N 0.960 109.777 108.800 0.029 0.000 2.606 129 G HA2 0.362 4.322 3.960 -0.000 0.000 0.300 129 G HA3 0.362 4.322 3.960 -0.000 0.000 0.300 129 G C -0.938 173.984 174.900 0.037 0.000 1.360 129 G CA -0.302 44.815 45.100 0.029 0.000 0.783 129 G HN 0.671 nan 8.290 nan 0.000 0.484 130 T N -1.161 113.413 114.554 0.033 0.000 2.882 130 T HA 0.493 4.842 4.350 -0.000 0.000 0.287 130 T C -1.575 173.147 174.700 0.036 0.000 1.014 130 T CA -1.135 60.987 62.100 0.036 0.000 1.049 130 T CB 1.919 70.806 68.868 0.032 0.000 1.001 130 T HN 0.107 nan 8.240 nan 0.000 0.525 131 P HA -0.162 nan 4.420 nan 0.000 0.216 131 P C 1.675 178.992 177.300 0.029 0.000 1.150 131 P CA 1.171 64.297 63.100 0.044 0.000 0.843 131 P CB 0.053 31.784 31.700 0.051 0.000 0.787 132 Q N -0.147 119.666 119.800 0.023 0.000 2.119 132 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 132 Q C 1.908 177.914 176.000 0.009 0.000 0.972 132 Q CA 1.423 57.233 55.803 0.013 0.000 0.847 132 Q CB -0.232 28.514 28.738 0.012 0.000 0.903 132 Q HN 0.285 nan 8.270 nan 0.000 0.433 133 E N 0.333 120.540 120.200 0.012 0.000 2.072 133 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 133 E C 2.007 178.611 176.600 0.006 0.000 0.985 133 E CA 1.222 57.627 56.400 0.008 0.000 0.801 133 E CB -0.047 29.660 29.700 0.010 0.000 0.750 133 E HN 0.421 nan 8.360 nan 0.000 0.452 134 I N 1.225 121.803 120.570 0.013 0.000 2.208 134 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 134 I C 2.526 178.647 176.117 0.006 0.000 1.097 134 I CA 1.015 62.323 61.300 0.013 0.000 1.363 134 I CB -0.353 37.664 38.000 0.030 0.000 1.051 134 I HN 0.100 nan 8.210 nan 0.000 0.413 135 A N 0.377 123.200 122.820 0.005 0.000 1.933 135 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 135 A C 2.374 179.953 177.584 -0.009 0.000 1.175 135 A CA 2.332 54.367 52.037 -0.005 0.000 0.628 135 A CB -0.957 18.037 19.000 -0.010 0.000 0.814 135 A HN 0.404 nan 8.150 nan 0.000 0.444 136 T N 0.402 114.952 114.554 -0.007 0.000 2.812 136 T HA -0.018 4.331 4.350 -0.000 0.000 0.264 136 T C 1.809 176.502 174.700 -0.012 0.000 1.042 136 T CA 1.277 63.371 62.100 -0.009 0.000 1.140 136 T CB -0.366 68.498 68.868 -0.007 0.000 0.870 136 T HN 0.352 nan 8.240 nan 0.000 0.445 137 L N 0.543 121.759 121.223 -0.012 0.000 2.079 137 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 137 L C 2.509 179.364 176.870 -0.024 0.000 1.081 137 L CA 1.089 55.918 54.840 -0.018 0.000 0.752 137 L CB -0.638 41.409 42.059 -0.020 0.000 0.896 137 L HN 0.249 nan 8.230 nan 0.000 0.433 138 L N -0.570 120.640 121.223 -0.021 0.000 2.017 138 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 138 L C 2.753 179.609 176.870 -0.023 0.000 1.073 138 L CA 1.462 56.287 54.840 -0.024 0.000 0.745 138 L CB -0.408 41.641 42.059 -0.017 0.000 0.894 138 L HN 0.341 nan 8.230 nan 0.000 0.432 139 Q N 0.866 120.655 119.800 -0.018 0.000 2.096 139 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 139 Q C 1.513 177.503 176.000 -0.017 0.000 0.982 139 Q CA 2.157 57.950 55.803 -0.016 0.000 0.850 139 Q CB -0.356 28.373 28.738 -0.015 0.000 0.901 139 Q HN 0.530 nan 8.270 nan 0.000 0.422 140 N N -0.909 117.781 118.700 -0.017 0.000 2.521 140 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 140 N C 0.624 176.121 175.510 -0.022 0.000 1.146 140 N CA 0.370 53.410 53.050 -0.017 0.000 0.893 140 N CB 0.142 38.619 38.487 -0.016 0.000 0.975 140 N HN 0.499 nan 8.380 nan 0.000 0.451 141 G N 1.126 109.909 108.800 -0.028 0.000 2.162 141 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 141 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 141 G C 0.870 175.747 174.900 -0.038 0.000 0.976 141 G CA 0.273 45.352 45.100 -0.036 0.000 0.655 141 G HN 0.305 nan 8.290 nan 0.000 0.533 142 E N -0.090 120.090 120.200 -0.034 0.000 2.268 142 E HA 0.270 4.620 4.350 -0.000 0.000 0.195 142 E C 1.417 177.990 176.600 -0.046 0.000 0.995 142 E CA 1.256 57.636 56.400 -0.034 0.000 0.836 142 E CB 0.067 29.750 29.700 -0.027 0.000 0.763 142 E HN 1.150 nan 8.360 nan 0.000 0.491 143 A N 0.441 123.228 122.820 -0.054 0.000 2.454 143 A HA 0.390 4.710 4.320 -0.000 0.000 0.302 143 A C -0.032 177.497 177.584 -0.092 0.000 1.079 143 A CA -0.701 51.292 52.037 -0.074 0.000 0.731 143 A CB 1.409 20.368 19.000 -0.069 0.000 1.299 143 A HN -0.218 nan 8.150 nan 0.000 0.413 144 D N 0.232 120.556 120.400 -0.128 0.000 2.201 144 D HA 0.151 4.791 4.640 -0.000 0.000 0.209 144 D C 0.221 176.419 176.300 -0.171 0.000 0.961 144 D CA 1.543 55.445 54.000 -0.163 0.000 0.861 144 D CB 0.238 40.919 40.800 -0.197 0.000 0.997 144 D HN 0.531 nan 8.370 nan 0.000 0.486 145 I N 0.322 120.783 120.570 -0.181 0.000 2.498 145 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 145 I C 0.157 176.225 176.117 -0.081 0.000 1.032 145 I CA -0.941 60.275 61.300 -0.140 0.000 1.073 145 I CB 2.533 40.393 38.000 -0.233 0.000 1.251 145 I HN -0.206 nan 8.210 nan 0.000 0.426 146 G N 6.543 115.341 108.800 -0.003 0.000 2.415 146 G HA2 0.803 4.763 3.960 -0.000 0.000 0.327 146 G HA3 0.803 4.763 3.960 -0.000 0.000 0.327 146 G C -0.899 174.065 174.900 0.106 0.000 1.182 146 G CA -0.432 44.688 45.100 0.034 0.000 0.924 146 G HN 0.491 nan 8.290 nan 0.000 0.470 147 I N 1.493 122.139 120.570 0.126 0.000 2.468 147 I HA 0.662 4.832 4.170 -0.000 0.000 0.285 147 I C 0.048 176.286 176.117 0.202 0.000 1.039 147 I CA -0.571 60.860 61.300 0.218 0.000 1.074 147 I CB 1.858 40.018 38.000 0.266 0.000 1.228 147 I HN 0.706 nan 8.210 nan 0.000 0.436 148 A N 3.609 126.569 122.820 0.233 0.000 2.540 148 A HA 0.623 4.943 4.320 -0.000 0.000 0.291 148 A C -0.143 177.590 177.584 0.248 0.000 1.083 148 A CA -0.409 51.741 52.037 0.189 0.000 0.650 148 A CB 1.460 20.548 19.000 0.147 0.000 1.292 148 A HN 0.472 nan 8.150 nan 0.000 0.435 149 S N 0.145 115.972 115.700 0.212 0.000 2.524 149 S HA 0.153 4.622 4.470 -0.000 0.000 0.216 149 S C 0.272 175.051 174.600 0.299 0.000 0.987 149 S CA 0.323 58.682 58.200 0.265 0.000 0.909 149 S CB -0.006 63.368 63.200 0.290 0.000 0.781 149 S HN 0.604 nan 8.310 nan 0.000 0.521 150 E N 0.704 121.031 120.200 0.212 0.000 2.263 150 E HA 0.441 4.791 4.350 -0.000 0.000 0.264 150 E C -0.261 176.386 176.600 0.079 0.000 0.923 150 E CA -0.772 55.711 56.400 0.139 0.000 0.802 150 E CB 0.829 30.585 29.700 0.094 0.000 1.228 150 E HN 0.043 nan 8.360 nan 0.000 0.417 151 R N 0.522 121.030 120.500 0.013 0.000 3.847 151 R HA -0.206 4.134 4.340 -0.000 0.000 0.304 151 R C 0.812 177.061 176.300 -0.085 0.000 1.203 151 R CA 0.651 56.728 56.100 -0.039 0.000 0.835 151 R CB -2.015 28.279 30.300 -0.009 0.000 1.253 151 R HN 0.485 nan 8.270 nan 0.000 0.516 152 L N -0.937 120.192 121.223 -0.158 0.000 2.609 152 L HA 0.049 4.388 4.340 -0.000 0.000 0.230 152 L C 1.863 178.513 176.870 -0.367 0.000 1.064 152 L CA 0.990 55.721 54.840 -0.181 0.000 0.873 152 L CB 0.264 42.284 42.059 -0.065 0.000 1.139 152 L HN 0.221 nan 8.230 nan 0.000 0.490 153 S N -1.720 113.590 115.700 -0.650 0.000 2.593 153 S HA 0.041 4.511 4.470 -0.000 0.000 0.217 153 S C 0.876 175.200 174.600 -0.459 0.000 0.966 153 S CA 0.064 57.774 58.200 -0.817 0.000 0.914 153 S CB -0.302 61.975 63.200 -1.539 0.000 0.776 153 S HN 0.387 nan 8.310 nan 0.000 0.523 154 N N 1.485 120.002 118.700 -0.305 0.000 2.282 154 N HA 0.196 4.935 4.740 -0.000 0.000 0.240 154 N C -1.165 174.264 175.510 -0.136 0.000 1.182 154 N CA -0.092 52.844 53.050 -0.189 0.000 0.874 154 N CB 0.585 38.988 38.487 -0.139 0.000 1.126 154 N HN 0.205 nan 8.380 nan 0.000 0.516 155 D N 0.731 121.045 120.400 -0.143 0.000 2.349 155 D HA 0.171 4.811 4.640 -0.000 0.000 0.232 155 D C -1.522 174.723 176.300 -0.091 0.000 1.071 155 D CA -2.392 51.550 54.000 -0.098 0.000 0.832 155 D CB 1.721 42.470 40.800 -0.084 0.000 1.086 155 D HN -0.010 nan 8.370 nan 0.000 0.504 156 P HA -0.178 nan 4.420 nan 0.000 0.218 156 P C 0.795 178.066 177.300 -0.049 0.000 1.146 156 P CA 1.163 64.228 63.100 -0.058 0.000 0.820 156 P CB 0.443 32.118 31.700 -0.043 0.000 0.778 157 Q N -1.282 118.491 119.800 -0.045 0.000 2.392 157 Q HA 0.176 4.515 4.340 -0.000 0.000 0.203 157 Q C 0.802 176.783 176.000 -0.032 0.000 0.917 157 Q CA 0.077 55.861 55.803 -0.031 0.000 0.939 157 Q CB 0.135 28.859 28.738 -0.025 0.000 1.063 157 Q HN 0.318 nan 8.270 nan 0.000 0.516 158 L N -0.648 120.544 121.223 -0.053 0.000 2.271 158 L HA 0.622 4.962 4.340 -0.000 0.000 0.265 158 L C -0.468 176.350 176.870 -0.087 0.000 1.013 158 L CA -1.219 53.589 54.840 -0.053 0.000 0.820 158 L CB 1.693 43.716 42.059 -0.061 0.000 1.352 158 L HN -0.315 nan 8.230 nan 0.000 0.443 159 V N 0.226 120.089 119.914 -0.084 0.000 2.638 159 V HA 0.794 4.914 4.120 -0.000 0.000 0.306 159 V C -0.495 175.410 176.094 -0.315 0.000 1.052 159 V CA -0.494 61.683 62.300 -0.205 0.000 0.885 159 V CB 1.672 33.424 31.823 -0.119 0.000 0.999 159 V HN 0.856 nan 8.190 nan 0.000 0.424 160 A N 4.199 126.704 122.820 -0.525 0.000 2.401 160 A HA 0.990 5.310 4.320 -0.000 0.000 0.310 160 A C -1.425 175.891 177.584 -0.445 0.000 1.075 160 A CA -0.416 51.408 52.037 -0.355 0.000 0.746 160 A CB 1.299 20.111 19.000 -0.313 0.000 1.277 160 A HN 0.622 nan 8.150 nan 0.000 0.425 161 F N 1.680 121.892 119.950 0.436 0.000 2.540 161 F HA 0.524 5.051 4.527 -0.000 0.000 0.317 161 F C -2.173 173.923 175.800 0.494 0.000 1.104 161 F CA -2.364 55.898 58.000 0.435 0.000 0.913 161 F CB 2.425 41.583 39.000 0.263 0.000 1.170 161 F HN 0.304 nan 8.300 nan 0.000 0.450 162 P HA -0.075 nan 4.420 nan 0.000 0.271 162 P C -0.381 177.031 177.300 0.187 0.000 1.220 162 P CA 0.105 63.175 63.100 -0.050 0.000 0.768 162 P CB 1.202 32.858 31.700 -0.074 0.000 0.848 163 W N 7.034 128.275 121.300 -0.098 0.000 2.720 163 W HA 0.187 4.847 4.660 -0.001 0.000 0.301 163 W C -0.087 176.528 176.519 0.159 0.000 1.097 163 W CA 0.816 58.201 57.345 0.068 0.000 1.573 163 W CB -0.483 29.056 29.460 0.133 0.000 1.160 163 W HN 0.358 nan 8.180 nan 0.000 0.520 164 F N -0.772 119.115 119.950 -0.105 0.000 2.711 164 F HA 0.694 5.221 4.527 -0.000 0.000 0.313 164 F C -0.630 175.070 175.800 -0.166 0.000 1.141 164 F CA -1.795 56.099 58.000 -0.177 0.000 0.941 164 F CB 0.617 39.430 39.000 -0.313 0.000 1.349 164 F HN -0.340 nan 8.300 nan 0.000 0.464 165 R N 1.460 121.951 120.500 -0.015 0.000 2.668 165 R HA 0.585 4.925 4.340 -0.000 0.000 0.279 165 R C -1.407 174.922 176.300 0.048 0.000 0.976 165 R CA -0.669 55.328 56.100 -0.171 0.000 0.978 165 R CB 1.798 31.984 30.300 -0.190 0.000 1.133 165 R HN 0.876 nan 8.270 nan 0.000 0.484 166 W N 0.457 121.563 121.300 -0.323 0.000 3.074 166 W HA 0.424 5.084 4.660 -0.000 0.000 0.332 166 W C -1.665 174.607 176.519 -0.410 0.000 1.253 166 W CA -0.796 56.411 57.345 -0.231 0.000 1.180 166 W CB 0.671 30.057 29.460 -0.124 0.000 1.445 166 W HN 0.550 nan 8.180 nan 0.000 0.573 167 H N -0.280 118.920 119.070 0.218 0.000 2.731 167 H HA 0.387 4.943 4.556 -0.000 0.000 0.368 167 H C -0.673 174.789 175.328 0.223 0.000 1.168 167 H CA -0.665 55.415 56.048 0.054 0.000 1.181 167 H CB 1.807 31.634 29.762 0.109 0.000 1.743 167 H HN 0.331 nan 8.280 nan 0.000 0.547 168 H N -0.108 119.147 119.070 0.308 0.000 2.690 168 H HA 0.388 4.944 4.556 -0.000 0.000 0.365 168 H C -0.149 175.286 175.328 0.179 0.000 1.142 168 H CA 0.278 56.449 56.048 0.206 0.000 1.417 168 H CB 0.783 30.456 29.762 -0.149 0.000 1.446 168 H HN 0.425 nan 8.280 nan 0.000 0.599 169 S N 1.010 116.863 115.700 0.255 0.000 2.709 169 S HA 0.390 4.859 4.470 -0.000 0.000 0.302 169 S C -1.113 173.564 174.600 0.130 0.000 1.127 169 S CA -0.787 57.523 58.200 0.183 0.000 0.905 169 S CB 1.687 64.960 63.200 0.122 0.000 1.151 169 S HN 0.284 nan 8.310 nan 0.000 0.510 170 L N 2.123 123.408 121.223 0.102 0.000 2.289 170 L HA 0.600 4.940 4.340 -0.000 0.000 0.285 170 L C -1.177 175.689 176.870 -0.007 0.000 1.049 170 L CA -0.562 54.306 54.840 0.046 0.000 0.804 170 L CB 0.957 43.041 42.059 0.043 0.000 1.195 170 L HN 0.563 nan 8.230 nan 0.000 0.428 171 L N 6.963 128.162 121.223 -0.040 0.000 2.298 171 L HA 0.731 5.070 4.340 -0.000 0.000 0.284 171 L C -0.723 176.079 176.870 -0.113 0.000 1.013 171 L CA -0.301 54.505 54.840 -0.058 0.000 0.824 171 L CB 1.399 43.432 42.059 -0.042 0.000 1.221 171 L HN 0.461 nan 8.230 nan 0.000 0.418 172 V N 3.068 122.907 119.914 -0.125 0.000 3.078 172 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 172 V C -2.761 173.278 176.094 -0.092 0.000 1.138 172 V CA -2.382 59.793 62.300 -0.208 0.000 1.007 172 V CB 1.795 33.384 31.823 -0.390 0.000 1.045 172 V HN 0.586 nan 8.190 nan 0.000 0.432 173 P HA 0.149 nan 4.420 nan 0.000 0.267 173 P C 0.748 178.061 177.300 0.021 0.000 1.200 173 P CA 0.273 63.395 63.100 0.037 0.000 0.772 173 P CB 0.146 31.882 31.700 0.060 0.000 0.855 174 H N 2.013 121.085 119.070 0.003 0.000 2.541 174 H HA -0.135 4.420 4.556 -0.000 0.000 0.289 174 H C -0.103 175.233 175.328 0.013 0.000 1.054 174 H CA 1.642 57.692 56.048 0.003 0.000 1.250 174 H CB -0.522 29.240 29.762 0.000 0.000 1.369 174 H HN 0.370 nan 8.280 nan 0.000 0.578 175 D N -1.124 118.875 120.400 -0.668 0.000 2.650 175 D HA 0.054 4.694 4.640 -0.000 0.000 0.265 175 D C 0.088 176.271 176.300 -0.195 0.000 1.339 175 D CA -0.659 53.062 54.000 -0.465 0.000 0.816 175 D CB -1.192 39.231 40.800 -0.627 0.000 1.091 175 D HN 0.487 nan 8.370 nan 0.000 0.483 176 H N 0.559 119.495 119.070 -0.224 0.000 2.707 176 H HA 0.207 4.763 4.556 -0.000 0.000 0.359 176 H C -1.427 173.785 175.328 -0.195 0.000 1.113 176 H CA -1.042 54.877 56.048 -0.215 0.000 1.422 176 H CB 1.302 30.901 29.762 -0.272 0.000 1.443 176 H HN -0.274 nan 8.280 nan 0.000 0.591 177 P HA -0.237 nan 4.420 nan 0.000 0.218 177 P C 1.299 178.586 177.300 -0.022 0.000 1.152 177 P CA 1.453 64.432 63.100 -0.201 0.000 0.857 177 P CB 0.117 31.744 31.700 -0.122 0.000 0.787 178 L N -1.398 119.903 121.223 0.131 0.000 2.376 178 L HA -0.086 4.254 4.340 -0.000 0.000 0.219 178 L C 2.227 179.116 176.870 0.031 0.000 1.133 178 L CA 1.705 56.581 54.840 0.060 0.000 0.816 178 L CB -1.164 40.829 42.059 -0.110 0.000 0.933 178 L HN 0.151 nan 8.230 nan 0.000 0.449 179 T N -4.312 110.257 114.554 0.026 0.000 3.085 179 T HA -0.093 4.257 4.350 -0.000 0.000 0.263 179 T C 1.513 176.217 174.700 0.007 0.000 1.127 179 T CA 0.469 62.571 62.100 0.003 0.000 1.103 179 T CB 0.025 68.886 68.868 -0.013 0.000 0.921 179 T HN 0.406 nan 8.240 nan 0.000 0.510 180 Q N -0.006 119.801 119.800 0.012 0.000 2.402 180 Q HA 0.290 4.629 4.340 -0.000 0.000 0.206 180 Q C 0.190 176.207 176.000 0.027 0.000 0.919 180 Q CA -0.033 55.778 55.803 0.014 0.000 0.923 180 Q CB 0.371 29.114 28.738 0.008 0.000 1.048 180 Q HN 0.449 nan 8.270 nan 0.000 0.515 181 I N 1.629 122.224 120.570 0.042 0.000 2.581 181 I HA 0.134 4.304 4.170 -0.000 0.000 0.288 181 I C 0.263 176.407 176.117 0.044 0.000 1.047 181 I CA 0.158 61.491 61.300 0.056 0.000 1.374 181 I CB 1.108 39.159 38.000 0.086 0.000 1.423 181 I HN 0.007 nan 8.210 nan 0.000 0.549 182 S N 5.699 121.424 115.700 0.041 0.000 2.582 182 S HA 0.659 5.129 4.470 -0.000 0.000 0.296 182 S C -2.944 171.671 174.600 0.025 0.000 1.118 182 S CA -0.975 57.245 58.200 0.032 0.000 0.947 182 S CB 1.174 64.383 63.200 0.016 0.000 1.131 182 S HN 0.434 nan 8.310 nan 0.000 0.453 183 P HA 0.594 nan 4.420 nan 0.000 0.296 183 P C -0.826 176.526 177.300 0.087 0.000 1.310 183 P CA -0.853 62.267 63.100 0.034 0.000 0.900 183 P CB 0.733 32.446 31.700 0.022 0.000 1.111 184 L N 1.736 123.036 121.223 0.128 0.000 2.540 184 L HA 0.190 4.530 4.340 -0.000 0.000 0.276 184 L C 0.891 177.833 176.870 0.121 0.000 1.212 184 L CA 0.616 55.537 54.840 0.136 0.000 0.893 184 L CB 0.000 42.150 42.059 0.152 0.000 1.138 184 L HN 0.640 nan 8.230 nan 0.000 0.491 185 T N -0.241 114.353 114.554 0.067 0.000 2.926 185 T HA 0.439 4.789 4.350 -0.000 0.000 0.289 185 T C 1.033 175.723 174.700 -0.017 0.000 1.054 185 T CA -0.987 61.114 62.100 0.003 0.000 1.015 185 T CB 1.334 70.221 68.868 0.030 0.000 1.167 185 T HN 0.389 nan 8.240 nan 0.000 0.526 186 L N 0.113 121.279 121.223 -0.095 0.000 2.056 186 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 186 L C 2.767 179.748 176.870 0.186 0.000 1.078 186 L CA 1.369 56.181 54.840 -0.047 0.000 0.749 186 L CB -0.599 41.313 42.059 -0.244 0.000 0.901 186 L HN 0.723 nan 8.230 nan 0.000 0.433 187 E N -0.188 120.083 120.200 0.118 0.000 2.033 187 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 187 E C 2.324 179.021 176.600 0.162 0.000 1.011 187 E CA 1.595 58.074 56.400 0.132 0.000 0.815 187 E CB -0.425 29.322 29.700 0.079 0.000 0.755 187 E HN 0.189 nan 8.360 nan 0.000 0.451 188 S N -0.150 115.650 115.700 0.166 0.000 2.393 188 S HA -0.239 4.231 4.470 -0.000 0.000 0.235 188 S C 1.918 176.742 174.600 0.373 0.000 1.061 188 S CA 1.627 59.973 58.200 0.242 0.000 1.129 188 S CB -0.419 62.901 63.200 0.199 0.000 1.011 188 S HN 0.211 nan 8.310 nan 0.000 0.436 189 I N 1.091 121.864 120.570 0.339 0.000 2.353 189 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 189 I C 2.368 178.753 176.117 0.447 0.000 1.119 189 I CA 0.922 62.474 61.300 0.421 0.000 1.417 189 I CB -0.407 37.819 38.000 0.377 0.000 1.078 189 I HN 0.270 nan 8.210 nan 0.000 0.421 190 A N 0.517 123.548 122.820 0.352 0.000 2.259 190 A HA -0.144 4.176 4.320 -0.000 0.000 0.212 190 A C 2.064 179.670 177.584 0.036 0.000 1.178 190 A CA 1.140 53.243 52.037 0.110 0.000 0.734 190 A CB -0.500 18.547 19.000 0.079 0.000 0.774 190 A HN 0.359 nan 8.150 nan 0.000 0.481 191 K N -1.849 118.593 120.400 0.072 0.000 2.400 191 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 191 K C -0.605 175.746 176.600 -0.415 0.000 1.033 191 K CA 0.074 56.222 56.287 -0.231 0.000 1.021 191 K CB 0.183 32.450 32.500 -0.387 0.000 0.808 191 K HN 0.647 nan 8.250 nan 0.000 0.505 192 W N 1.236 122.560 121.300 0.040 0.000 2.578 192 W HA 0.304 4.964 4.660 -0.000 0.000 0.346 192 W C -2.368 174.159 176.519 0.014 0.000 1.075 192 W CA -2.696 54.681 57.345 0.053 0.000 1.233 192 W CB 0.263 29.785 29.460 0.103 0.000 1.358 192 W HN -0.257 nan 8.180 nan 0.000 0.574 193 P HA 0.020 nan 4.420 nan 0.000 0.267 193 P C -0.790 176.587 177.300 0.128 0.000 1.205 193 P CA 0.033 63.212 63.100 0.132 0.000 0.765 193 P CB 0.456 32.228 31.700 0.120 0.000 0.828 194 L N 5.184 126.441 121.223 0.056 0.000 2.329 194 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 194 L C -0.919 175.947 176.870 -0.007 0.000 1.014 194 L CA -0.623 54.237 54.840 0.033 0.000 0.814 194 L CB 0.965 43.031 42.059 0.013 0.000 1.257 194 L HN 0.266 nan 8.230 nan 0.000 0.424 195 I N 4.636 125.192 120.570 -0.025 0.000 2.382 195 I HA 0.559 4.728 4.170 -0.000 0.000 0.286 195 I C 0.008 176.049 176.117 -0.128 0.000 1.002 195 I CA 0.038 61.303 61.300 -0.058 0.000 1.135 195 I CB 1.790 39.773 38.000 -0.027 0.000 1.288 195 I HN 0.693 nan 8.210 nan 0.000 0.448 196 T N 3.861 118.314 114.554 -0.169 0.000 2.649 196 T HA 0.428 4.778 4.350 -0.000 0.000 0.305 196 T C -1.406 173.128 174.700 -0.277 0.000 1.409 196 T CA -0.486 61.423 62.100 -0.317 0.000 1.021 196 T CB 0.599 69.344 68.868 -0.205 0.000 1.726 196 T HN 0.213 nan 8.240 nan 0.000 0.475 197 Y N 2.101 122.420 120.300 0.032 0.000 2.346 197 Y HA 0.485 5.034 4.550 -0.000 0.000 0.330 197 Y C 1.656 177.574 175.900 0.031 0.000 1.178 197 Y CA -0.851 57.276 58.100 0.044 0.000 1.331 197 Y CB 0.497 39.011 38.460 0.090 0.000 1.253 197 Y HN 0.294 nan 8.280 nan 0.000 0.529 198 R N 1.504 122.115 120.500 0.184 0.000 2.862 198 R HA -0.079 4.261 4.340 -0.000 0.000 0.267 198 R C -0.254 176.117 176.300 0.118 0.000 0.995 198 R CA -0.122 56.045 56.100 0.112 0.000 1.140 198 R CB 0.144 30.498 30.300 0.088 0.000 1.031 198 R HN 0.718 nan 8.270 nan 0.000 0.459 199 Q N -0.169 119.678 119.800 0.078 0.000 2.286 199 Q HA 0.075 4.415 4.340 -0.000 0.000 0.290 199 Q C 0.876 176.918 176.000 0.070 0.000 1.049 199 Q CA 1.180 57.026 55.803 0.072 0.000 0.923 199 Q CB 0.582 29.351 28.738 0.051 0.000 1.183 199 Q HN 0.898 nan 8.270 nan 0.000 0.383 200 G N 2.745 111.589 108.800 0.073 0.000 2.136 200 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 200 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 200 G C -0.025 174.915 174.900 0.068 0.000 0.989 200 G CA -0.223 44.915 45.100 0.063 0.000 0.682 200 G HN 0.537 nan 8.290 nan 0.000 0.522 201 I N 0.286 120.905 120.570 0.082 0.000 2.646 201 I HA 0.363 4.533 4.170 -0.000 0.000 0.299 201 I C 1.207 177.334 176.117 0.017 0.000 1.036 201 I CA -0.472 60.859 61.300 0.051 0.000 1.074 201 I CB 1.845 39.885 38.000 0.067 0.000 1.258 201 I HN 0.079 nan 8.210 nan 0.000 0.430 202 T N 4.029 118.544 114.554 -0.065 0.000 3.479 202 T HA -0.222 4.128 4.350 -0.000 0.000 0.396 202 T C 1.034 175.891 174.700 0.261 0.000 0.768 202 T CA 1.057 63.094 62.100 -0.106 0.000 1.954 202 T CB -1.326 67.003 68.868 -0.898 0.000 1.731 202 T HN 1.317 nan 8.240 nan 0.000 0.661 203 G N 0.494 109.455 108.800 0.268 0.000 2.148 203 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.254 203 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.254 203 G C 0.826 175.889 174.900 0.272 0.000 0.981 203 G CA 0.984 46.252 45.100 0.280 0.000 0.670 203 G HN 0.792 nan 8.290 nan 0.000 0.528 204 R N 1.978 122.610 120.500 0.219 0.000 2.117 204 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 204 R C 2.825 179.172 176.300 0.079 0.000 1.143 204 R CA 3.004 59.190 56.100 0.143 0.000 0.968 204 R CB -0.789 29.610 30.300 0.164 0.000 0.863 204 R HN 0.906 nan 8.270 nan 0.000 0.444 205 S N 0.080 115.830 115.700 0.083 0.000 2.419 205 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 205 S C 1.798 176.435 174.600 0.063 0.000 1.016 205 S CA 0.743 58.983 58.200 0.067 0.000 0.974 205 S CB -0.335 62.899 63.200 0.057 0.000 0.786 205 S HN 0.326 nan 8.310 nan 0.000 0.492 206 R N 1.040 121.574 120.500 0.057 0.000 2.092 206 R HA 0.165 4.504 4.340 -0.000 0.000 0.231 206 R C 2.244 178.589 176.300 0.074 0.000 1.119 206 R CA 1.163 57.300 56.100 0.062 0.000 0.970 206 R CB -0.856 29.483 30.300 0.066 0.000 0.864 206 R HN 0.501 nan 8.270 nan 0.000 0.440 207 I N 1.242 121.783 120.570 -0.050 0.000 2.163 207 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 207 I C 1.758 178.015 176.117 0.233 0.000 1.081 207 I CA 1.354 62.637 61.300 -0.028 0.000 1.353 207 I CB -0.354 37.525 38.000 -0.201 0.000 1.054 207 I HN 0.011 nan 8.210 nan 0.000 0.407 208 D N 0.987 121.499 120.400 0.186 0.000 2.133 208 D HA -0.200 4.439 4.640 -0.000 0.000 0.195 208 D C 1.771 178.182 176.300 0.185 0.000 0.997 208 D CA 1.382 55.509 54.000 0.211 0.000 0.840 208 D CB -0.398 40.477 40.800 0.125 0.000 0.947 208 D HN 0.341 nan 8.370 nan 0.000 0.452 209 D N 0.258 120.732 120.400 0.123 0.000 2.178 209 D HA -0.055 4.585 4.640 -0.000 0.000 0.202 209 D C 1.990 178.328 176.300 0.063 0.000 0.974 209 D CA 0.918 54.969 54.000 0.085 0.000 0.841 209 D CB -0.132 40.705 40.800 0.061 0.000 0.953 209 D HN 0.131 nan 8.370 nan 0.000 0.478 210 A N 1.001 123.855 122.820 0.056 0.000 1.841 210 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 210 A C 2.123 179.605 177.584 -0.171 0.000 1.199 210 A CA 1.210 53.189 52.037 -0.096 0.000 0.621 210 A CB -1.304 17.634 19.000 -0.102 0.000 0.835 210 A HN 0.156 nan 8.150 nan 0.000 0.445 211 F N 0.305 120.300 119.950 0.075 0.000 2.120 211 F HA -0.233 4.293 4.527 -0.000 0.000 0.300 211 F C 2.824 178.639 175.800 0.025 0.000 1.095 211 F CA 1.146 59.172 58.000 0.043 0.000 1.249 211 F CB -0.398 38.639 39.000 0.062 0.000 0.995 211 F HN 0.278 nan 8.300 nan 0.000 0.480 212 A N 0.140 123.077 122.820 0.195 0.000 2.024 212 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 212 A C 2.189 179.814 177.584 0.068 0.000 1.164 212 A CA 1.487 53.593 52.037 0.115 0.000 0.643 212 A CB -0.656 18.398 19.000 0.089 0.000 0.806 212 A HN 0.352 nan 8.150 nan 0.000 0.451 213 R N -0.555 119.968 120.500 0.039 0.000 2.120 213 R HA -0.051 4.288 4.340 -0.000 0.000 0.234 213 R C 0.816 177.125 176.300 0.015 0.000 1.123 213 R CA 1.169 57.275 56.100 0.010 0.000 0.975 213 R CB -0.065 30.219 30.300 -0.026 0.000 0.866 213 R HN 0.180 nan 8.270 nan 0.000 0.446 214 K N -0.413 120.007 120.400 0.035 0.000 2.469 214 K HA 0.157 4.476 4.320 -0.000 0.000 0.201 214 K C 0.756 177.396 176.600 0.067 0.000 1.028 214 K CA 0.509 56.825 56.287 0.048 0.000 1.170 214 K CB 0.712 33.250 32.500 0.063 0.000 0.874 214 K HN 0.379 nan 8.250 nan 0.000 0.507 215 G N 1.230 110.069 108.800 0.065 0.000 2.155 215 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 215 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 215 G C -0.014 174.924 174.900 0.064 0.000 0.983 215 G CA 0.200 45.333 45.100 0.055 0.000 0.676 215 G HN 0.284 nan 8.290 nan 0.000 0.528 216 L N -0.136 121.151 121.223 0.107 0.000 2.331 216 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 216 L C 0.666 177.564 176.870 0.047 0.000 1.022 216 L CA -1.140 53.749 54.840 0.082 0.000 0.812 216 L CB 1.669 43.817 42.059 0.148 0.000 1.257 216 L HN -0.008 nan 8.230 nan 0.000 0.435 217 L N 2.008 123.203 121.223 -0.046 0.000 2.309 217 L HA 0.570 4.910 4.340 -0.000 0.000 0.282 217 L C 0.419 177.118 176.870 -0.285 0.000 1.036 217 L CA -0.571 54.207 54.840 -0.103 0.000 0.806 217 L CB 1.734 43.752 42.059 -0.067 0.000 1.220 217 L HN 0.696 nan 8.230 nan 0.000 0.429 218 A N 1.461 124.020 122.820 -0.434 0.000 2.425 218 A HA 0.079 4.399 4.320 -0.000 0.000 0.242 218 A C -0.142 177.297 177.584 -0.243 0.000 1.077 218 A CA -0.234 51.480 52.037 -0.539 0.000 0.781 218 A CB 0.151 18.847 19.000 -0.508 0.000 1.020 218 A HN 0.725 nan 8.150 nan 0.000 0.494 219 D N 2.036 122.322 120.400 -0.190 0.000 2.468 219 D HA 0.218 4.858 4.640 -0.000 0.000 0.218 219 D C -0.413 175.847 176.300 -0.066 0.000 1.155 219 D CA -0.212 53.729 54.000 -0.100 0.000 0.924 219 D CB -0.175 40.582 40.800 -0.071 0.000 1.029 219 D HN 0.244 nan 8.370 nan 0.000 0.515 220 I N 5.189 125.721 120.570 -0.062 0.000 2.301 220 I HA -0.005 4.164 4.170 -0.000 0.000 0.292 220 I C 1.547 177.641 176.117 -0.040 0.000 1.046 220 I CA -0.276 60.995 61.300 -0.047 0.000 1.282 220 I CB 1.149 39.124 38.000 -0.042 0.000 1.409 220 I HN 0.244 nan 8.210 nan 0.000 0.484 221 V N 5.162 125.056 119.914 -0.034 0.000 3.590 221 V HA 0.249 4.369 4.120 -0.000 0.000 0.265 221 V C 0.248 176.301 176.094 -0.069 0.000 1.239 221 V CA 0.252 62.529 62.300 -0.040 0.000 1.117 221 V CB 0.501 32.312 31.823 -0.020 0.000 0.818 221 V HN 0.509 nan 8.190 nan 0.000 0.451 222 L N 0.716 121.895 121.223 -0.074 0.000 2.470 222 L HA 0.721 5.061 4.340 -0.000 0.000 0.268 222 L C -0.899 175.923 176.870 -0.079 0.000 0.964 222 L CA -0.506 54.270 54.840 -0.107 0.000 0.839 222 L CB 1.705 43.672 42.059 -0.154 0.000 1.276 222 L HN 0.084 nan 8.230 nan 0.000 0.403 223 S N 4.174 119.836 115.700 -0.064 0.000 2.461 223 S HA 0.874 5.344 4.470 -0.000 0.000 0.322 223 S C 0.107 174.696 174.600 -0.019 0.000 1.063 223 S CA -0.273 57.909 58.200 -0.030 0.000 1.120 223 S CB 1.019 64.214 63.200 -0.009 0.000 0.968 223 S HN 0.906 nan 8.310 nan 0.000 0.467 224 A N 2.849 125.664 122.820 -0.008 0.000 2.294 224 A HA 0.494 4.814 4.320 -0.000 0.000 0.330 224 A C 0.536 178.182 177.584 0.104 0.000 1.133 224 A CA -0.693 51.355 52.037 0.018 0.000 0.836 224 A CB 0.604 19.593 19.000 -0.019 0.000 1.190 224 A HN 0.800 nan 8.150 nan 0.000 0.492 225 Q N -0.168 119.679 119.800 0.079 0.000 2.319 225 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 225 Q C -1.007 175.042 176.000 0.082 0.000 0.896 225 Q CA 0.539 56.400 55.803 0.097 0.000 0.942 225 Q CB 0.112 28.877 28.738 0.045 0.000 1.083 225 Q HN 0.875 nan 8.270 nan 0.000 0.510 226 D N -3.177 117.264 120.400 0.069 0.000 2.648 226 D HA 0.142 4.782 4.640 -0.000 0.000 0.244 226 D C -0.213 176.129 176.300 0.069 0.000 1.244 226 D CA -0.701 53.254 54.000 -0.074 0.000 0.772 226 D CB 0.702 41.036 40.800 -0.775 0.000 1.379 226 D HN -0.222 nan 8.370 nan 0.000 0.428 227 S N -0.288 115.540 115.700 0.214 0.000 2.453 227 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 227 S C 0.941 175.635 174.600 0.155 0.000 1.005 227 S CA 0.617 58.969 58.200 0.252 0.000 0.949 227 S CB -0.249 63.178 63.200 0.377 0.000 0.774 227 S HN 0.505 nan 8.310 nan 0.000 0.510 228 D N 1.350 121.832 120.400 0.136 0.000 2.149 228 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 228 D C 2.039 178.383 176.300 0.074 0.000 0.972 228 D CA 0.744 54.819 54.000 0.125 0.000 0.835 228 D CB -0.106 40.784 40.800 0.149 0.000 0.966 228 D HN 0.204 nan 8.370 nan 0.000 0.476 229 V N 1.791 121.739 119.914 0.056 0.000 2.295 229 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 229 V C 2.585 178.771 176.094 0.153 0.000 1.049 229 V CA 1.093 63.463 62.300 0.116 0.000 1.024 229 V CB -0.382 31.495 31.823 0.089 0.000 0.648 229 V HN 0.181 nan 8.190 nan 0.000 0.447 230 I N -0.010 120.599 120.570 0.064 0.000 2.151 230 I HA -0.318 3.851 4.170 -0.000 0.000 0.243 230 I C 2.596 178.745 176.117 0.052 0.000 1.080 230 I CA 1.873 63.192 61.300 0.032 0.000 1.339 230 I CB -0.578 37.374 38.000 -0.080 0.000 1.039 230 I HN 0.339 nan 8.210 nan 0.000 0.409 231 K N 0.256 120.678 120.400 0.037 0.000 2.063 231 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 231 K C 2.072 178.664 176.600 -0.013 0.000 1.048 231 K CA 1.942 58.238 56.287 0.016 0.000 0.928 231 K CB -0.686 31.830 32.500 0.026 0.000 0.713 231 K HN 0.328 nan 8.250 nan 0.000 0.442 232 T N 0.777 115.310 114.554 -0.035 0.000 2.720 232 T HA -0.166 4.183 4.350 -0.000 0.000 0.268 232 T C 1.563 176.066 174.700 -0.328 0.000 1.037 232 T CA 1.534 63.518 62.100 -0.194 0.000 1.144 232 T CB -0.275 68.434 68.868 -0.265 0.000 0.864 232 T HN 0.263 nan 8.240 nan 0.000 0.444 233 Y N 0.073 120.370 120.300 -0.005 0.000 2.503 233 Y HA 0.171 4.721 4.550 -0.000 0.000 0.278 233 Y C 2.339 178.238 175.900 -0.002 0.000 1.111 233 Y CA -0.252 57.846 58.100 -0.002 0.000 1.270 233 Y CB -0.177 38.280 38.460 -0.006 0.000 1.063 233 Y HN -0.007 nan 8.280 nan 0.000 0.548 234 V N -0.113 119.849 119.914 0.079 0.000 2.295 234 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 234 V C 2.495 178.597 176.094 0.013 0.000 1.049 234 V CA 1.856 64.175 62.300 0.032 0.000 1.024 234 V CB -1.253 30.569 31.823 -0.003 0.000 0.648 234 V HN 0.425 nan 8.190 nan 0.000 0.447 235 A N -0.658 122.152 122.820 -0.016 0.000 2.076 235 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 235 A C 2.097 179.668 177.584 -0.022 0.000 1.160 235 A CA 1.861 53.885 52.037 -0.021 0.000 0.653 235 A CB -0.421 18.552 19.000 -0.046 0.000 0.801 235 A HN 0.512 nan 8.150 nan 0.000 0.455 236 L N -2.115 119.087 121.223 -0.035 0.000 2.607 236 L HA 0.397 4.736 4.340 -0.000 0.000 0.228 236 L C 1.277 178.171 176.870 0.040 0.000 1.123 236 L CA 1.192 56.014 54.840 -0.030 0.000 0.890 236 L CB 0.329 42.324 42.059 -0.107 0.000 1.103 236 L HN 0.531 nan 8.230 nan 0.000 0.468 237 G N -0.464 108.373 108.800 0.062 0.000 2.141 237 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.231 237 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.231 237 G C 0.597 175.565 174.900 0.114 0.000 0.984 237 G CA 0.406 45.558 45.100 0.087 0.000 0.660 237 G HN 0.324 nan 8.290 nan 0.000 0.525 238 L N 0.106 121.409 121.223 0.133 0.000 2.307 238 L HA 0.621 4.961 4.340 -0.000 0.000 0.211 238 L C 1.367 178.310 176.870 0.122 0.000 1.099 238 L CA 2.433 57.356 54.840 0.139 0.000 0.816 238 L CB 0.158 42.330 42.059 0.189 0.000 0.952 238 L HN 0.982 nan 8.230 nan 0.000 0.455 239 G N -1.253 107.616 108.800 0.115 0.000 2.340 239 G HA2 0.290 4.250 3.960 -0.000 0.000 0.299 239 G HA3 0.290 4.250 3.960 -0.000 0.000 0.299 239 G C -1.427 173.497 174.900 0.039 0.000 1.291 239 G CA -0.270 44.900 45.100 0.117 0.000 0.841 239 G HN 0.201 nan 8.290 nan 0.000 0.500 240 I N -0.996 119.567 120.570 -0.011 0.000 2.677 240 I HA 0.819 4.989 4.170 -0.000 0.000 0.305 240 I C 0.603 176.682 176.117 -0.064 0.000 0.988 240 I CA -0.843 60.377 61.300 -0.134 0.000 1.260 240 I CB 1.730 39.563 38.000 -0.278 0.000 1.410 240 I HN 0.698 nan 8.210 nan 0.000 0.523 241 G N 4.688 113.441 108.800 -0.079 0.000 2.417 241 G HA2 0.648 4.607 3.960 -0.000 0.000 0.334 241 G HA3 0.648 4.607 3.960 -0.000 0.000 0.334 241 G C -1.023 173.842 174.900 -0.058 0.000 1.150 241 G CA -0.872 44.186 45.100 -0.069 0.000 0.923 241 G HN 0.600 nan 8.290 nan 0.000 0.485 242 L N 1.782 122.953 121.223 -0.085 0.000 2.298 242 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 242 L C 0.099 176.944 176.870 -0.042 0.000 1.013 242 L CA -0.863 53.938 54.840 -0.064 0.000 0.824 242 L CB 1.559 43.531 42.059 -0.145 0.000 1.221 242 L HN 0.473 nan 8.230 nan 0.000 0.418 243 V N 0.488 120.469 119.914 0.112 0.000 3.158 243 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 243 V C 0.043 176.343 176.094 0.344 0.000 1.181 243 V CA -1.040 61.387 62.300 0.212 0.000 1.054 243 V CB 1.722 33.580 31.823 0.059 0.000 1.085 243 V HN 0.704 nan 8.190 nan 0.000 0.446 244 A N 0.784 123.749 122.820 0.241 0.000 2.425 244 A HA 0.410 4.730 4.320 -0.000 0.000 0.249 244 A C 1.154 178.691 177.584 -0.078 0.000 1.084 244 A CA 0.387 52.374 52.037 -0.082 0.000 0.781 244 A CB -0.064 18.537 19.000 -0.665 0.000 1.019 244 A HN 1.206 nan 8.150 nan 0.000 0.490 245 E N 1.750 121.969 120.200 0.032 0.000 2.118 245 E HA -0.321 4.029 4.350 -0.000 0.000 0.195 245 E C 1.210 177.746 176.600 -0.107 0.000 0.992 245 E CA 1.640 58.054 56.400 0.023 0.000 0.804 245 E CB -0.390 29.383 29.700 0.123 0.000 0.741 245 E HN 0.889 nan 8.360 nan 0.000 0.458 246 Q N 1.456 121.142 119.800 -0.191 0.000 2.436 246 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 246 Q C 1.766 177.441 176.000 -0.543 0.000 0.965 246 Q CA 1.176 56.817 55.803 -0.270 0.000 0.910 246 Q CB -0.113 28.471 28.738 -0.257 0.000 0.980 246 Q HN 0.330 nan 8.270 nan 0.000 0.491 247 S N -0.056 115.195 115.700 -0.747 0.000 2.881 247 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 247 S C 0.859 174.993 174.600 -0.777 0.000 0.965 247 S CA 0.193 57.506 58.200 -1.479 0.000 0.998 247 S CB 0.016 62.755 63.200 -0.768 0.000 0.795 247 S HN 0.336 nan 8.310 nan 0.000 0.518 248 S N -0.930 114.489 115.700 -0.467 0.000 3.011 248 S HA -0.258 4.212 4.470 -0.000 0.000 0.278 248 S C 1.572 176.094 174.600 -0.130 0.000 1.300 248 S CA 1.534 59.614 58.200 -0.201 0.000 1.248 248 S CB -1.693 61.441 63.200 -0.110 0.000 1.517 248 S HN 2.294 nan 8.310 nan 0.000 0.685 249 G N 0.619 109.329 108.800 -0.150 0.000 3.274 249 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.313 249 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.313 249 G C -0.201 174.659 174.900 -0.068 0.000 1.295 249 G CA 1.262 46.316 45.100 -0.077 0.000 1.004 249 G HN 1.605 nan 8.290 nan 0.000 0.614 250 E N -0.093 120.083 120.200 -0.041 0.000 2.593 250 E HA 0.488 4.838 4.350 -0.000 0.000 0.362 250 E C 0.553 177.145 176.600 -0.013 0.000 0.962 250 E CA 0.139 56.525 56.400 -0.023 0.000 0.760 250 E CB 0.602 30.297 29.700 -0.008 0.000 1.521 250 E HN 0.565 nan 8.360 nan 0.000 0.384 251 Q N 1.560 121.352 119.800 -0.014 0.000 2.134 251 Q HA -0.059 4.281 4.340 -0.000 0.000 0.195 251 Q C 1.121 177.118 176.000 -0.005 0.000 0.958 251 Q CA 1.434 57.232 55.803 -0.009 0.000 0.840 251 Q CB 0.264 28.996 28.738 -0.011 0.000 0.918 251 Q HN 0.610 nan 8.270 nan 0.000 0.467 252 E N 1.662 121.862 120.200 0.000 0.000 2.005 252 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 252 E C 0.178 176.777 176.600 -0.002 0.000 1.010 252 E CA 0.898 57.299 56.400 0.002 0.000 0.825 252 E CB -0.445 29.262 29.700 0.011 0.000 0.769 252 E HN 0.125 nan 8.360 nan 0.000 0.456 253 E N 1.869 122.070 120.200 0.002 0.000 2.481 253 E HA -0.069 4.281 4.350 -0.000 0.000 0.240 253 E C -0.464 176.130 176.600 -0.010 0.000 1.193 253 E CA -0.243 56.155 56.400 -0.003 0.000 0.955 253 E CB 0.179 29.880 29.700 0.003 0.000 1.006 253 E HN 0.141 nan 8.360 nan 0.000 0.483 254 E N 2.308 122.496 120.200 -0.021 0.000 2.392 254 E HA 0.020 4.369 4.350 -0.000 0.000 0.259 254 E C 0.212 176.785 176.600 -0.045 0.000 1.108 254 E CA 0.088 56.466 56.400 -0.037 0.000 0.916 254 E CB 0.475 30.142 29.700 -0.055 0.000 0.989 254 E HN 0.444 nan 8.360 nan 0.000 0.432 255 N N -0.623 118.035 118.700 -0.071 0.000 2.980 255 N HA -0.186 4.554 4.740 -0.000 0.000 0.219 255 N C -0.864 174.698 175.510 0.086 0.000 0.883 255 N CA 0.952 53.977 53.050 -0.042 0.000 1.018 255 N CB -1.079 37.380 38.487 -0.047 0.000 1.041 255 N HN 0.314 nan 8.380 nan 0.000 0.592 256 L N 0.555 121.803 121.223 0.041 0.000 2.313 256 L HA 0.751 5.090 4.340 -0.000 0.000 0.268 256 L C 0.056 176.944 176.870 0.031 0.000 1.010 256 L CA -0.909 53.952 54.840 0.035 0.000 0.814 256 L CB 2.256 44.320 42.059 0.008 0.000 1.304 256 L HN 0.184 nan 8.230 nan 0.000 0.441 257 I N 0.743 121.321 120.570 0.014 0.000 2.752 257 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 257 I C -1.594 174.519 176.117 -0.006 0.000 1.507 257 I CA -0.590 60.716 61.300 0.011 0.000 1.038 257 I CB 2.284 40.304 38.000 0.033 0.000 1.390 257 I HN 0.710 nan 8.210 nan 0.000 0.435 258 R N 6.918 127.417 120.500 -0.002 0.000 2.308 258 R HA 0.672 5.012 4.340 -0.000 0.000 0.305 258 R C -1.518 174.789 176.300 0.013 0.000 1.053 258 R CA -0.533 55.568 56.100 0.002 0.000 0.957 258 R CB 1.035 31.336 30.300 0.002 0.000 1.022 258 R HN 0.654 nan 8.270 nan 0.000 0.461 259 L N 3.730 124.966 121.223 0.022 0.000 2.313 259 L HA 0.279 4.619 4.340 -0.000 0.000 0.283 259 L C -0.021 176.893 176.870 0.074 0.000 1.013 259 L CA -0.872 53.991 54.840 0.038 0.000 0.816 259 L CB 1.669 43.744 42.059 0.027 0.000 1.236 259 L HN 0.592 nan 8.230 nan 0.000 0.419 260 D N 2.330 122.776 120.400 0.077 0.000 2.390 260 D HA 0.063 4.703 4.640 -0.000 0.000 0.249 260 D C 0.234 176.635 176.300 0.169 0.000 1.144 260 D CA 0.124 54.186 54.000 0.104 0.000 0.880 260 D CB 1.452 42.293 40.800 0.068 0.000 1.182 260 D HN 0.690 nan 8.370 nan 0.000 0.451 261 T N 0.858 115.530 114.554 0.197 0.000 3.442 261 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 261 T C 1.334 176.107 174.700 0.122 0.000 1.007 261 T CA -0.608 61.602 62.100 0.184 0.000 0.962 261 T CB 0.255 69.250 68.868 0.212 0.000 1.187 261 T HN 0.360 nan 8.240 nan 0.000 0.490 262 R N 1.743 122.298 120.500 0.091 0.000 2.134 262 R HA -0.243 4.097 4.340 -0.000 0.000 0.248 262 R C 2.484 178.719 176.300 -0.108 0.000 1.143 262 R CA 2.632 58.627 56.100 -0.174 0.000 0.957 262 R CB -0.437 29.731 30.300 -0.219 0.000 0.867 262 R HN 0.750 nan 8.270 nan 0.000 0.441 263 H N -0.536 118.445 119.070 -0.147 0.000 2.518 263 H HA -0.069 4.487 4.556 -0.000 0.000 0.289 263 H C 1.640 176.855 175.328 -0.188 0.000 1.051 263 H CA 1.222 57.187 56.048 -0.138 0.000 1.280 263 H CB -0.291 29.407 29.762 -0.108 0.000 1.380 263 H HN 0.340 nan 8.280 nan 0.000 0.566 264 L N -1.052 119.754 121.223 -0.695 0.000 2.463 264 L HA 0.227 4.566 4.340 -0.000 0.000 0.219 264 L C -0.011 176.338 176.870 -0.868 0.000 1.088 264 L CA 0.091 54.402 54.840 -0.882 0.000 0.849 264 L CB 0.117 41.412 42.059 -1.275 0.000 1.012 264 L HN -0.032 nan 8.230 nan 0.000 0.468 265 F N -0.788 119.086 119.950 -0.125 0.000 2.561 265 F HA 0.392 4.919 4.527 -0.000 0.000 0.321 265 F C 0.173 176.011 175.800 0.062 0.000 1.065 265 F CA -1.355 56.624 58.000 -0.035 0.000 0.934 265 F CB 0.817 39.842 39.000 0.042 0.000 1.215 265 F HN -0.247 nan 8.300 nan 0.000 0.471 266 D N 0.784 121.317 120.400 0.221 0.000 2.360 266 D HA 0.449 5.089 4.640 -0.000 0.000 0.242 266 D C -0.078 176.242 176.300 0.033 0.000 1.184 266 D CA 0.021 54.097 54.000 0.127 0.000 0.930 266 D CB 1.061 41.887 40.800 0.043 0.000 1.161 266 D HN 0.644 nan 8.370 nan 0.000 0.447 267 A N 1.724 124.463 122.820 -0.134 0.000 2.351 267 A HA 0.306 4.626 4.320 -0.000 0.000 0.257 267 A C 0.267 177.485 177.584 -0.610 0.000 1.087 267 A CA -0.456 51.220 52.037 -0.602 0.000 0.798 267 A CB 0.300 18.991 19.000 -0.516 0.000 1.033 267 A HN 0.515 nan 8.150 nan 0.000 0.488 268 N N 0.003 118.092 118.700 -1.017 0.000 2.443 268 N HA 0.480 5.220 4.740 -0.000 0.000 0.293 268 N C -0.990 174.001 175.510 -0.864 0.000 1.159 268 N CA -0.165 52.237 53.050 -1.080 0.000 0.904 268 N CB 1.804 39.041 38.487 -2.082 0.000 1.214 268 N HN 0.572 nan 8.380 nan 0.000 0.513 269 T N 0.532 114.724 114.554 -0.602 0.000 2.807 269 T HA 0.306 4.656 4.350 -0.000 0.000 0.279 269 T C 0.047 174.352 174.700 -0.657 0.000 0.993 269 T CA -0.506 61.170 62.100 -0.707 0.000 0.970 269 T CB 1.562 69.834 68.868 -0.993 0.000 0.950 269 T HN 0.064 nan 8.240 nan 0.000 0.441 270 V N 3.775 123.299 119.914 -0.651 0.000 2.498 270 V HA 0.357 4.477 4.120 -0.000 0.000 0.279 270 V C -0.648 175.251 176.094 -0.325 0.000 1.048 270 V CA -0.623 61.435 62.300 -0.404 0.000 0.967 270 V CB 0.470 31.937 31.823 -0.593 0.000 0.988 270 V HN 0.804 nan 8.190 nan 0.000 0.473 271 W N 4.481 125.857 121.300 0.126 0.000 2.570 271 W HA 0.689 5.349 4.660 0.000 0.000 0.337 271 W C -0.456 176.198 176.519 0.224 0.000 1.067 271 W CA -0.696 56.747 57.345 0.163 0.000 1.229 271 W CB 1.171 30.681 29.460 0.082 0.000 1.355 271 W HN 0.313 nan 8.180 nan 0.000 0.555 272 L N 3.343 124.887 121.223 0.536 0.000 2.276 272 L HA 0.641 4.980 4.340 -0.000 0.000 0.286 272 L C 0.580 177.696 176.870 0.411 0.000 1.024 272 L CA -0.569 54.516 54.840 0.408 0.000 0.826 272 L CB 0.487 42.768 42.059 0.371 0.000 1.211 272 L HN 0.589 nan 8.230 nan 0.000 0.422 273 G N 4.416 113.374 108.800 0.264 0.000 2.415 273 G HA2 0.755 4.714 3.960 -0.000 0.000 0.327 273 G HA3 0.755 4.714 3.960 -0.000 0.000 0.327 273 G C -0.870 174.115 174.900 0.142 0.000 1.182 273 G CA -0.421 44.786 45.100 0.179 0.000 0.924 273 G HN 0.364 nan 8.290 nan 0.000 0.470 274 L N 0.617 121.933 121.223 0.155 0.000 2.333 274 L HA 0.532 4.871 4.340 -0.000 0.000 0.263 274 L C 0.284 177.190 176.870 0.059 0.000 1.014 274 L CA -1.171 53.726 54.840 0.096 0.000 0.820 274 L CB 2.569 44.724 42.059 0.159 0.000 1.352 274 L HN 0.432 nan 8.230 nan 0.000 0.421 275 K N 2.146 122.558 120.400 0.020 0.000 2.383 275 K HA 0.132 4.452 4.320 -0.000 0.000 0.286 275 K C 0.016 176.641 176.600 0.043 0.000 1.051 275 K CA -0.367 55.929 56.287 0.014 0.000 0.974 275 K CB 0.639 33.136 32.500 -0.006 0.000 0.968 275 K HN 0.489 nan 8.250 nan 0.000 0.475 276 R N 2.958 123.478 120.500 0.033 0.000 2.538 276 R HA -0.012 4.327 4.340 -0.000 0.000 0.282 276 R C 0.503 176.835 176.300 0.053 0.000 1.009 276 R CA 1.457 57.585 56.100 0.048 0.000 1.063 276 R CB 0.038 30.348 30.300 0.017 0.000 0.945 276 R HN 0.942 nan 8.270 nan 0.000 0.414 277 G N 2.685 111.533 108.800 0.081 0.000 2.147 277 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 277 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 277 G C -0.360 174.586 174.900 0.076 0.000 1.005 277 G CA 0.493 45.637 45.100 0.072 0.000 0.713 277 G HN 0.650 nan 8.290 nan 0.000 0.515 278 Q N 0.033 119.891 119.800 0.097 0.000 2.333 278 Q HA 0.710 5.050 4.340 -0.000 0.000 0.268 278 Q C 0.493 176.559 176.000 0.110 0.000 1.007 278 Q CA -0.861 54.983 55.803 0.068 0.000 0.810 278 Q CB 0.880 29.633 28.738 0.024 0.000 1.264 278 Q HN 0.353 nan 8.270 nan 0.000 0.452 279 L N 2.990 124.273 121.223 0.100 0.000 2.467 279 L HA 0.272 4.612 4.340 -0.000 0.000 0.270 279 L C 0.276 177.165 176.870 0.033 0.000 1.205 279 L CA -0.158 54.773 54.840 0.151 0.000 0.828 279 L CB 0.415 42.540 42.059 0.109 0.000 1.101 279 L HN 0.570 nan 8.230 nan 0.000 0.479 280 Q N 1.776 121.592 119.800 0.026 0.000 2.421 280 Q HA 0.449 4.789 4.340 -0.000 0.000 0.280 280 Q C -0.877 174.960 176.000 -0.271 0.000 1.085 280 Q CA -1.026 54.574 55.803 -0.338 0.000 0.807 280 Q CB 2.462 30.602 28.738 -0.998 0.000 1.405 280 Q HN 0.449 nan 8.270 nan 0.000 0.419 281 R N 1.653 121.901 120.500 -0.422 0.000 2.861 281 R HA -0.003 4.336 4.340 -0.000 0.000 0.268 281 R C 1.464 177.470 176.300 -0.490 0.000 1.027 281 R CA 0.148 55.969 56.100 -0.465 0.000 1.163 281 R CB 0.289 30.116 30.300 -0.788 0.000 1.060 281 R HN 0.814 nan 8.270 nan 0.000 0.483 282 N N 1.995 120.549 118.700 -0.243 0.000 2.084 282 N HA -0.248 4.492 4.740 -0.000 0.000 0.190 282 N C 1.749 177.208 175.510 -0.085 0.000 1.030 282 N CA 2.101 55.165 53.050 0.023 0.000 0.849 282 N CB -0.785 37.790 38.487 0.146 0.000 1.012 282 N HN 0.766 nan 8.380 nan 0.000 0.423 283 Y N 0.381 120.594 120.300 -0.145 0.000 2.384 283 Y HA 0.059 4.609 4.550 -0.000 0.000 0.289 283 Y C 2.303 178.129 175.900 -0.122 0.000 1.152 283 Y CA 0.360 58.233 58.100 -0.378 0.000 1.258 283 Y CB -0.707 37.279 38.460 -0.791 0.000 0.979 283 Y HN -0.151 nan 8.280 nan 0.000 0.549 284 V N 0.120 119.775 119.914 -0.432 0.000 2.307 284 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 284 V C 2.075 178.035 176.094 -0.223 0.000 1.045 284 V CA 1.937 64.004 62.300 -0.388 0.000 1.024 284 V CB -0.915 30.471 31.823 -0.728 0.000 0.651 284 V HN 0.608 nan 8.190 nan 0.000 0.449 285 W N 0.039 121.313 121.300 -0.044 0.000 2.381 285 W HA -0.111 4.548 4.660 -0.001 0.000 0.301 285 W C 2.701 179.249 176.519 0.049 0.000 1.205 285 W CA 0.939 58.270 57.345 -0.025 0.000 1.285 285 W CB -0.509 28.923 29.460 -0.047 0.000 1.133 285 W HN 0.026 nan 8.180 nan 0.000 0.521 286 R N 0.394 121.092 120.500 0.330 0.000 2.127 286 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 286 R C 1.954 178.447 176.300 0.322 0.000 1.134 286 R CA 1.547 57.850 56.100 0.338 0.000 0.975 286 R CB -1.098 29.495 30.300 0.488 0.000 0.865 286 R HN 0.276 nan 8.270 nan 0.000 0.447 287 F N 0.017 120.073 119.950 0.176 0.000 2.234 287 F HA -0.060 4.466 4.527 -0.000 0.000 0.299 287 F C 1.419 177.194 175.800 -0.042 0.000 1.087 287 F CA 1.225 59.280 58.000 0.092 0.000 1.340 287 F CB 0.078 39.023 39.000 -0.093 0.000 1.031 287 F HN -0.015 nan 8.300 nan 0.000 0.500 288 L N -0.300 120.985 121.223 0.103 0.000 2.156 288 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 288 L C 2.284 179.086 176.870 -0.114 0.000 1.095 288 L CA 1.464 56.280 54.840 -0.040 0.000 0.770 288 L CB -0.849 41.196 42.059 -0.023 0.000 0.914 288 L HN 0.176 nan 8.230 nan 0.000 0.439 289 E N 0.417 120.597 120.200 -0.034 0.000 2.268 289 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 289 E C 2.330 178.886 176.600 -0.073 0.000 0.995 289 E CA 0.508 56.893 56.400 -0.024 0.000 0.836 289 E CB 0.152 29.872 29.700 0.035 0.000 0.763 289 E HN 0.457 nan 8.360 nan 0.000 0.491 290 L N -0.378 120.752 121.223 -0.155 0.000 2.179 290 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 290 L C 2.252 178.958 176.870 -0.274 0.000 1.096 290 L CA 0.376 55.100 54.840 -0.194 0.000 0.779 290 L CB 0.039 41.956 42.059 -0.237 0.000 0.922 290 L HN 0.343 nan 8.230 nan 0.000 0.443 291 C N -0.807 118.213 119.300 -0.467 0.000 2.475 291 C HA 0.008 4.468 4.460 -0.000 0.000 0.279 291 C C 1.237 176.186 174.990 -0.069 0.000 1.322 291 C CA 0.088 58.794 59.018 -0.519 0.000 1.734 291 C CB -0.896 26.047 27.740 -1.328 0.000 2.005 291 C HN 0.458 nan 8.230 nan 0.000 0.495 292 N N -0.123 118.550 118.700 -0.044 0.000 2.617 292 N HA 0.423 5.163 4.740 -0.000 0.000 0.263 292 N C 0.300 175.843 175.510 0.056 0.000 1.074 292 N CA 0.126 53.237 53.050 0.103 0.000 0.841 292 N CB 1.157 39.748 38.487 0.172 0.000 1.221 292 N HN 0.178 nan 8.380 nan 0.000 0.529 293 A N 2.151 125.005 122.820 0.056 0.000 2.131 293 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 293 A C 1.789 179.400 177.584 0.044 0.000 1.158 293 A CA 1.770 53.829 52.037 0.037 0.000 0.665 293 A CB -0.603 18.418 19.000 0.035 0.000 0.795 293 A HN 0.638 nan 8.150 nan 0.000 0.460 294 G N -0.664 108.175 108.800 0.065 0.000 2.511 294 G HA2 0.227 4.187 3.960 -0.000 0.000 0.217 294 G HA3 0.227 4.187 3.960 -0.000 0.000 0.217 294 G C 0.638 175.578 174.900 0.067 0.000 1.133 294 G CA 0.086 45.227 45.100 0.068 0.000 0.792 294 G HN 0.447 nan 8.290 nan 0.000 0.539 295 L N 1.209 122.469 121.223 0.061 0.000 2.395 295 L HA 0.414 4.754 4.340 -0.000 0.000 0.269 295 L C -0.013 176.863 176.870 0.010 0.000 1.133 295 L CA -0.382 54.482 54.840 0.040 0.000 0.812 295 L CB 1.564 43.628 42.059 0.007 0.000 1.125 295 L HN -0.138 nan 8.230 nan 0.000 0.452 296 S N 0.455 116.153 115.700 -0.003 0.000 2.472 296 S HA 0.263 4.733 4.470 -0.000 0.000 0.303 296 S C 1.063 175.625 174.600 -0.062 0.000 1.099 296 S CA -0.785 57.403 58.200 -0.021 0.000 1.077 296 S CB 2.117 65.309 63.200 -0.014 0.000 1.031 296 S HN 0.392 nan 8.310 nan 0.000 0.487 297 V N 3.253 123.130 119.914 -0.062 0.000 2.252 297 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 297 V C 2.110 178.068 176.094 -0.228 0.000 1.056 297 V CA 2.147 64.374 62.300 -0.122 0.000 1.022 297 V CB -0.909 30.861 31.823 -0.087 0.000 0.641 297 V HN 0.822 nan 8.190 nan 0.000 0.445 298 E N 0.488 120.585 120.200 -0.171 0.000 2.086 298 E HA -0.269 4.081 4.350 -0.000 0.000 0.205 298 E C 1.867 178.383 176.600 -0.140 0.000 1.027 298 E CA 1.975 58.276 56.400 -0.165 0.000 0.830 298 E CB -0.532 29.111 29.700 -0.096 0.000 0.751 298 E HN 0.648 nan 8.360 nan 0.000 0.456 299 D N 0.035 120.388 120.400 -0.080 0.000 2.117 299 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 299 D C 2.112 178.419 176.300 0.011 0.000 0.982 299 D CA 0.736 54.727 54.000 -0.016 0.000 0.828 299 D CB -0.327 40.491 40.800 0.029 0.000 0.967 299 D HN 0.186 nan 8.370 nan 0.000 0.464 300 I N 0.977 121.503 120.570 -0.075 0.000 2.118 300 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 300 I C 2.340 178.432 176.117 -0.042 0.000 1.070 300 I CA 1.400 62.617 61.300 -0.139 0.000 1.327 300 I CB -0.173 37.591 38.000 -0.394 0.000 1.034 300 I HN -0.046 nan 8.210 nan 0.000 0.405 301 K N 0.278 120.471 120.400 -0.344 0.000 2.002 301 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 301 K C 2.264 178.762 176.600 -0.170 0.000 1.048 301 K CA 1.356 57.334 56.287 -0.515 0.000 0.930 301 K CB -0.269 31.775 32.500 -0.759 0.000 0.714 301 K HN 0.154 nan 8.250 nan 0.000 0.438 302 R N 1.102 121.528 120.500 -0.123 0.000 2.249 302 R HA -0.200 4.139 4.340 -0.000 0.000 0.230 302 R C 2.033 178.347 176.300 0.023 0.000 1.121 302 R CA 1.550 57.623 56.100 -0.045 0.000 0.997 302 R CB 0.081 30.360 30.300 -0.035 0.000 0.867 302 R HN 0.272 nan 8.270 nan 0.000 0.465 303 Q N -0.980 118.870 119.800 0.083 0.000 2.378 303 Q HA 0.040 4.380 4.340 -0.000 0.000 0.229 303 Q C 1.514 177.615 176.000 0.168 0.000 0.882 303 Q CA 0.081 55.968 55.803 0.139 0.000 0.936 303 Q CB 0.678 29.558 28.738 0.237 0.000 1.092 303 Q HN 0.188 nan 8.270 nan 0.000 0.535 304 V N 0.840 120.887 119.914 0.221 0.000 2.379 304 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 304 V C 2.007 178.185 176.094 0.139 0.000 1.044 304 V CA 1.183 63.624 62.300 0.236 0.000 1.036 304 V CB -0.169 31.884 31.823 0.385 0.000 0.664 304 V HN 0.464 nan 8.190 nan 0.000 0.453 305 M N -0.921 118.738 119.600 0.098 0.000 2.595 305 M HA 0.031 4.511 4.480 -0.000 0.000 0.248 305 M C 1.835 178.158 176.300 0.039 0.000 1.119 305 M CA 0.506 55.842 55.300 0.060 0.000 1.079 305 M CB -1.178 31.442 32.600 0.033 0.000 1.472 305 M HN 0.415 nan 8.290 nan 0.000 0.501 306 E N 0.584 120.808 120.200 0.040 0.000 2.149 306 E HA -0.183 4.167 4.350 -0.000 0.000 0.215 306 E C 0.694 177.307 176.600 0.020 0.000 1.055 306 E CA 1.375 57.791 56.400 0.027 0.000 0.870 306 E CB 0.147 29.863 29.700 0.028 0.000 0.764 306 E HN 0.315 nan 8.360 nan 0.000 0.463 307 S N 0.000 115.714 115.700 0.024 0.000 2.498 307 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 307 S CA 0.000 58.211 58.200 0.018 0.000 1.107 307 S CB 0.000 63.207 63.200 0.012 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517