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 1wat_1_B DATA FIRST_RESID 38 DATA SEQUENCE QGFVISNELR QQQSELTSTW DLMLQTRINL SRSAARMMMD ASNQQSSAKT DATA SEQUENCE DLLQNAKTTL AQAAAHYANF KNMTPLPAMA EASANVDEKY QRYQAALAEL DATA SEQUENCE IQFLDNGNMD AYFAQPTQGM QNALGEALGN YARVSENLYR QTF 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 38 Q HA 0.000 nan 4.340 nan 0.000 0.214 38 Q C 0.000 176.019 176.000 0.032 0.000 1.003 38 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 38 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 39 G N -0.070 108.764 108.800 0.056 0.000 2.648 39 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.217 39 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.217 39 G C 0.845 175.818 174.900 0.122 0.000 1.386 39 G CA 0.632 45.777 45.100 0.075 0.000 0.920 39 G HN 0.312 nan 8.290 nan 0.000 0.540 40 F N 1.711 121.649 119.950 -0.020 0.000 2.080 40 F HA -0.346 4.181 4.527 -0.000 0.000 0.289 40 F C 2.950 178.731 175.800 -0.032 0.000 1.101 40 F CA 2.196 60.183 58.000 -0.021 0.000 1.267 40 F CB -0.973 38.018 39.000 -0.014 0.000 0.943 40 F HN 0.030 nan 8.300 nan 0.000 0.508 41 V N 0.648 120.557 119.914 -0.008 0.000 2.310 41 V HA -0.445 3.675 4.120 -0.000 0.000 0.254 41 V C 2.325 178.323 176.094 -0.160 0.000 1.078 41 V CA 2.596 64.844 62.300 -0.085 0.000 1.104 41 V CB -1.599 30.199 31.823 -0.042 0.000 0.786 41 V HN 0.652 nan 8.190 nan 0.000 0.469 42 I N 0.398 120.882 120.570 -0.142 0.000 2.233 42 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 42 I C 2.523 178.511 176.117 -0.215 0.000 1.093 42 I CA 1.966 63.146 61.300 -0.201 0.000 1.380 42 I CB -0.126 37.723 38.000 -0.252 0.000 1.067 42 I HN 0.477 nan 8.210 nan 0.000 0.413 43 S N 1.281 116.875 115.700 -0.177 0.000 2.440 43 S HA -0.169 4.301 4.470 -0.000 0.000 0.240 43 S C 1.500 175.979 174.600 -0.202 0.000 1.014 43 S CA 1.543 59.655 58.200 -0.147 0.000 0.980 43 S CB -0.678 62.479 63.200 -0.071 0.000 0.775 43 S HN 0.616 nan 8.310 nan 0.000 0.499 44 N N 0.102 118.620 118.700 -0.304 0.000 2.415 44 N HA 0.060 4.800 4.740 -0.000 0.000 0.174 44 N C 1.376 176.783 175.510 -0.172 0.000 1.048 44 N CA 0.147 53.016 53.050 -0.301 0.000 0.895 44 N CB 0.161 38.382 38.487 -0.444 0.000 1.036 44 N HN 0.256 nan 8.380 nan 0.000 0.449 45 E N 1.575 121.681 120.200 -0.156 0.000 2.017 45 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 45 E C 2.030 178.597 176.600 -0.054 0.000 0.997 45 E CA 0.663 57.002 56.400 -0.103 0.000 0.804 45 E CB -0.320 29.312 29.700 -0.114 0.000 0.757 45 E HN 0.133 nan 8.360 nan 0.000 0.448 46 L N 1.168 122.355 121.223 -0.059 0.000 2.034 46 L HA -0.234 4.106 4.340 -0.000 0.000 0.217 46 L C 2.398 179.285 176.870 0.029 0.000 1.077 46 L CA 1.684 56.530 54.840 0.010 0.000 0.769 46 L CB -0.716 41.329 42.059 -0.023 0.000 0.890 46 L HN 0.038 nan 8.230 nan 0.000 0.435 47 R N -0.763 119.731 120.500 -0.010 0.000 2.115 47 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 47 R C 2.210 178.521 176.300 0.018 0.000 1.100 47 R CA 0.899 57.004 56.100 0.008 0.000 0.980 47 R CB -0.236 30.057 30.300 -0.012 0.000 0.875 47 R HN 0.545 nan 8.270 nan 0.000 0.445 48 Q N -0.019 119.785 119.800 0.006 0.000 2.046 48 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 48 Q C 2.156 178.195 176.000 0.066 0.000 0.975 48 Q CA 1.561 57.377 55.803 0.022 0.000 0.836 48 Q CB -0.061 28.676 28.738 -0.002 0.000 0.896 48 Q HN 0.369 nan 8.270 nan 0.000 0.428 49 Q N 0.052 119.908 119.800 0.093 0.000 2.135 49 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 49 Q C 2.074 178.186 176.000 0.187 0.000 0.981 49 Q CA 1.163 57.095 55.803 0.214 0.000 0.856 49 Q CB 0.046 28.942 28.738 0.263 0.000 0.902 49 Q HN 0.414 nan 8.270 nan 0.000 0.425 50 Q N -0.728 119.151 119.800 0.133 0.000 2.269 50 Q HA -0.004 4.336 4.340 -0.000 0.000 0.201 50 Q C 2.001 178.029 176.000 0.046 0.000 0.946 50 Q CA 0.788 56.643 55.803 0.087 0.000 0.877 50 Q CB 0.342 29.142 28.738 0.103 0.000 0.963 50 Q HN 0.247 nan 8.270 nan 0.000 0.472 51 S N 0.752 116.482 115.700 0.050 0.000 2.414 51 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 51 S C 1.610 176.228 174.600 0.029 0.000 1.022 51 S CA 0.636 58.857 58.200 0.035 0.000 0.958 51 S CB 0.091 63.313 63.200 0.036 0.000 0.797 51 S HN 0.286 nan 8.310 nan 0.000 0.493 52 E N 1.174 121.409 120.200 0.058 0.000 2.072 52 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 52 E C 1.971 178.568 176.600 -0.005 0.000 0.985 52 E CA 0.620 57.068 56.400 0.081 0.000 0.801 52 E CB -0.398 29.387 29.700 0.141 0.000 0.750 52 E HN 0.281 nan 8.360 nan 0.000 0.452 53 L N 0.994 122.149 121.223 -0.112 0.000 2.131 53 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 53 L C 2.309 179.155 176.870 -0.039 0.000 1.092 53 L CA 1.588 56.303 54.840 -0.207 0.000 0.759 53 L CB -1.013 40.788 42.059 -0.430 0.000 0.903 53 L HN 0.089 nan 8.230 nan 0.000 0.435 54 T N -1.979 112.576 114.554 0.001 0.000 2.746 54 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 54 T C 2.150 176.889 174.700 0.066 0.000 1.039 54 T CA 1.655 63.800 62.100 0.074 0.000 1.142 54 T CB -0.150 68.752 68.868 0.057 0.000 0.866 54 T HN 0.226 nan 8.240 nan 0.000 0.444 55 S N 0.109 115.784 115.700 -0.042 0.000 2.428 55 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 55 S C 2.269 176.791 174.600 -0.131 0.000 1.014 55 S CA 1.042 59.133 58.200 -0.181 0.000 0.957 55 S CB -0.452 62.465 63.200 -0.472 0.000 0.784 55 S HN 0.503 nan 8.310 nan 0.000 0.499 56 T N 1.350 115.910 114.554 0.009 0.000 2.737 56 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 56 T C 1.353 176.172 174.700 0.199 0.000 1.038 56 T CA 1.183 63.358 62.100 0.125 0.000 1.144 56 T CB -0.324 68.635 68.868 0.152 0.000 0.866 56 T HN 0.652 nan 8.240 nan 0.000 0.434 57 W N 2.340 123.657 121.300 0.029 0.000 2.329 57 W HA -0.242 4.418 4.660 -0.000 0.000 0.324 57 W C 2.077 178.623 176.519 0.045 0.000 1.222 57 W CA 2.037 59.416 57.345 0.057 0.000 1.270 57 W CB -0.708 28.768 29.460 0.026 0.000 1.167 57 W HN 0.310 nan 8.180 nan 0.000 0.467 58 D N 0.778 121.107 120.400 -0.118 0.000 2.149 58 D HA -0.265 4.375 4.640 -0.000 0.000 0.194 58 D C 2.051 178.244 176.300 -0.178 0.000 1.001 58 D CA 1.930 55.802 54.000 -0.213 0.000 0.849 58 D CB -0.569 40.202 40.800 -0.050 0.000 0.939 58 D HN 0.057 nan 8.370 nan 0.000 0.449 59 L N -0.124 121.038 121.223 -0.101 0.000 2.240 59 L HA 0.172 4.512 4.340 -0.000 0.000 0.211 59 L C 2.196 179.023 176.870 -0.072 0.000 1.106 59 L CA 1.103 55.903 54.840 -0.068 0.000 0.793 59 L CB -0.570 41.474 42.059 -0.025 0.000 0.927 59 L HN 0.259 nan 8.230 nan 0.000 0.446 60 M N -2.204 117.348 119.600 -0.079 0.000 2.349 60 M HA -0.113 4.367 4.480 -0.000 0.000 0.266 60 M C 1.773 177.977 176.300 -0.160 0.000 1.076 60 M CA 0.680 55.915 55.300 -0.108 0.000 1.126 60 M CB 0.004 32.584 32.600 -0.033 0.000 1.392 60 M HN 0.153 nan 8.290 nan 0.000 0.440 61 L N 0.367 121.439 121.223 -0.252 0.000 2.005 61 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 61 L C 2.538 179.316 176.870 -0.154 0.000 1.072 61 L CA 1.834 56.511 54.840 -0.272 0.000 0.744 61 L CB -1.520 40.286 42.059 -0.422 0.000 0.895 61 L HN 0.315 nan 8.230 nan 0.000 0.433 62 Q N -0.432 119.289 119.800 -0.132 0.000 2.096 62 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 62 Q C 2.080 178.040 176.000 -0.067 0.000 0.993 62 Q CA 2.349 58.103 55.803 -0.080 0.000 0.862 62 Q CB -0.753 27.946 28.738 -0.066 0.000 0.915 62 Q HN 0.532 nan 8.270 nan 0.000 0.416 63 T N 1.354 115.862 114.554 -0.076 0.000 2.635 63 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 63 T C 1.810 176.479 174.700 -0.053 0.000 1.040 63 T CA 1.275 63.333 62.100 -0.071 0.000 1.156 63 T CB -0.165 68.639 68.868 -0.107 0.000 0.863 63 T HN 0.204 nan 8.240 nan 0.000 0.430 64 R N 1.047 121.513 120.500 -0.056 0.000 2.162 64 R HA -0.155 4.185 4.340 -0.000 0.000 0.245 64 R C 2.513 178.819 176.300 0.010 0.000 1.129 64 R CA 1.886 57.979 56.100 -0.011 0.000 0.940 64 R CB -1.130 29.169 30.300 -0.002 0.000 0.875 64 R HN 0.599 nan 8.270 nan 0.000 0.437 65 I N -1.367 119.196 120.570 -0.011 0.000 2.394 65 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 65 I C 1.669 177.786 176.117 0.000 0.000 1.136 65 I CA 1.397 62.696 61.300 -0.001 0.000 1.425 65 I CB -0.587 37.404 38.000 -0.015 0.000 1.079 65 I HN 0.169 nan 8.210 nan 0.000 0.425 66 N N 1.092 119.785 118.700 -0.012 0.000 2.376 66 N HA 0.057 4.797 4.740 -0.000 0.000 0.177 66 N C 2.066 177.566 175.510 -0.018 0.000 1.024 66 N CA 0.351 53.392 53.050 -0.016 0.000 0.893 66 N CB 0.246 38.719 38.487 -0.023 0.000 0.980 66 N HN 0.281 nan 8.380 nan 0.000 0.439 67 L N 0.715 121.937 121.223 -0.001 0.000 1.988 67 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 67 L C 2.266 179.143 176.870 0.012 0.000 1.071 67 L CA 1.077 55.920 54.840 0.006 0.000 0.744 67 L CB -0.411 41.707 42.059 0.098 0.000 0.893 67 L HN 0.149 nan 8.230 nan 0.000 0.433 68 S N -0.129 115.636 115.700 0.108 0.000 2.381 68 S HA -0.303 4.167 4.470 -0.000 0.000 0.230 68 S C 1.888 176.511 174.600 0.038 0.000 1.052 68 S CA 1.659 59.934 58.200 0.125 0.000 1.068 68 S CB -0.554 62.715 63.200 0.115 0.000 0.918 68 S HN 0.378 nan 8.310 nan 0.000 0.448 69 R N 0.923 121.431 120.500 0.014 0.000 2.189 69 R HA 0.047 4.387 4.340 -0.000 0.000 0.223 69 R C 2.506 178.787 176.300 -0.032 0.000 1.092 69 R CA 1.202 57.300 56.100 -0.003 0.000 0.989 69 R CB -0.283 30.015 30.300 -0.003 0.000 0.876 69 R HN 0.322 nan 8.270 nan 0.000 0.457 70 S N 0.792 116.448 115.700 -0.073 0.000 2.325 70 S HA -0.062 4.408 4.470 -0.000 0.000 0.214 70 S C 2.165 176.672 174.600 -0.156 0.000 1.031 70 S CA 0.909 59.039 58.200 -0.116 0.000 0.972 70 S CB -0.344 62.759 63.200 -0.162 0.000 0.908 70 S HN 0.442 nan 8.310 nan 0.000 0.453 71 A N 2.044 124.695 122.820 -0.282 0.000 1.915 71 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 71 A C 2.348 179.888 177.584 -0.072 0.000 1.198 71 A CA 2.321 54.145 52.037 -0.354 0.000 0.647 71 A CB -1.378 17.242 19.000 -0.632 0.000 0.825 71 A HN 0.566 nan 8.150 nan 0.000 0.456 72 A N -0.966 121.866 122.820 0.020 0.000 1.877 72 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 72 A C 2.155 179.770 177.584 0.053 0.000 1.186 72 A CA 1.595 53.688 52.037 0.093 0.000 0.620 72 A CB -0.360 18.687 19.000 0.078 0.000 0.822 72 A HN 0.509 nan 8.150 nan 0.000 0.443 73 R N -1.393 119.114 120.500 0.011 0.000 2.363 73 R HA 0.310 4.650 4.340 -0.000 0.000 0.236 73 R C 1.183 177.478 176.300 -0.008 0.000 0.966 73 R CA 0.086 56.187 56.100 0.002 0.000 1.100 73 R CB -0.101 30.194 30.300 -0.009 0.000 1.125 73 R HN 0.566 nan 8.270 nan 0.000 0.514 74 M N -0.926 118.670 119.600 -0.006 0.000 2.538 74 M HA 0.199 4.679 4.480 -0.000 0.000 0.259 74 M C -0.133 176.186 176.300 0.032 0.000 1.217 74 M CA 0.255 55.549 55.300 -0.011 0.000 1.131 74 M CB 0.661 33.225 32.600 -0.061 0.000 1.382 74 M HN -0.003 nan 8.290 nan 0.000 0.520 75 M N 1.575 121.222 119.600 0.078 0.000 2.156 75 M HA 0.311 4.791 4.480 -0.000 0.000 0.345 75 M C -0.995 175.337 176.300 0.053 0.000 1.398 75 M CA 0.572 55.926 55.300 0.091 0.000 1.148 75 M CB 0.138 32.828 32.600 0.148 0.000 1.663 75 M HN 0.092 nan 8.290 nan 0.000 0.464 76 M N 3.762 123.383 119.600 0.034 0.000 2.224 76 M HA 0.276 4.756 4.480 -0.000 0.000 0.281 76 M C -0.726 175.583 176.300 0.015 0.000 1.025 76 M CA 0.175 55.488 55.300 0.021 0.000 0.954 76 M CB 1.408 34.017 32.600 0.015 0.000 1.639 76 M HN 0.713 nan 8.290 nan 0.000 0.461 77 D N 3.983 124.390 120.400 0.011 0.000 2.740 77 D HA -0.286 4.354 4.640 -0.000 0.000 0.231 77 D C 0.920 177.222 176.300 0.004 0.000 1.194 77 D CA 0.806 54.809 54.000 0.005 0.000 0.673 77 D CB -1.008 39.794 40.800 0.004 0.000 0.995 77 D HN 1.087 nan 8.370 nan 0.000 0.411 78 A N -0.178 122.644 122.820 0.003 0.000 1.280 78 A HA -0.385 3.935 4.320 -0.000 0.000 0.322 78 A C 0.941 178.531 177.584 0.010 0.000 1.411 78 A CA 2.557 54.596 52.037 0.002 0.000 1.093 78 A CB -1.653 17.346 19.000 -0.003 0.000 1.471 78 A HN 1.477 nan 8.150 nan 0.000 0.723 79 S N 0.718 116.423 115.700 0.007 0.000 2.756 79 S HA 0.574 5.044 4.470 -0.000 0.000 0.303 79 S C -0.584 174.020 174.600 0.006 0.000 1.135 79 S CA 0.145 58.350 58.200 0.009 0.000 1.066 79 S CB 1.088 64.293 63.200 0.008 0.000 1.008 79 S HN 1.565 nan 8.310 nan 0.000 0.482 80 N N 2.417 121.121 118.700 0.007 0.000 2.364 80 N HA 0.256 4.996 4.740 -0.000 0.000 0.264 80 N C 0.903 176.415 175.510 0.003 0.000 1.263 80 N CA -0.683 52.370 53.050 0.005 0.000 0.959 80 N CB 0.486 38.976 38.487 0.005 0.000 1.204 80 N HN 0.695 nan 8.380 nan 0.000 0.550 81 Q N -1.291 118.510 119.800 0.002 0.000 1.967 81 Q HA 0.067 4.407 4.340 -0.000 0.000 0.196 81 Q C -0.277 175.723 176.000 0.000 0.000 0.978 81 Q CA 0.855 56.658 55.803 0.001 0.000 0.833 81 Q CB 0.237 28.975 28.738 0.000 0.000 0.898 81 Q HN 0.637 nan 8.270 nan 0.000 0.446 82 Q N -1.097 118.703 119.800 -0.000 0.000 2.416 82 Q HA 0.351 4.691 4.340 -0.000 0.000 0.281 82 Q C -0.601 175.397 176.000 -0.002 0.000 1.067 82 Q CA 0.056 55.858 55.803 -0.002 0.000 0.809 82 Q CB 2.367 31.104 28.738 -0.002 0.000 1.418 82 Q HN 0.550 nan 8.270 nan 0.000 0.411 83 S N 0.645 116.342 115.700 -0.004 0.000 4.151 83 S HA -0.283 4.187 4.470 -0.000 0.000 0.622 83 S C 0.552 175.149 174.600 -0.004 0.000 1.877 83 S CA 1.609 59.805 58.200 -0.005 0.000 4.244 83 S CB -1.383 61.814 63.200 -0.005 0.000 0.203 83 S HN 0.824 nan 8.310 nan 0.000 0.468 84 S N -1.106 114.593 115.700 -0.002 0.000 1.813 84 S HA 0.347 4.817 4.470 -0.000 0.000 0.249 84 S C -0.203 174.396 174.600 -0.001 0.000 0.614 84 S CA 0.883 59.083 58.200 0.000 0.000 0.922 84 S CB -1.201 61.998 63.200 -0.000 0.000 0.758 84 S HN 2.260 nan 8.310 nan 0.000 0.487 85 A N 0.590 123.407 122.820 -0.005 0.000 2.526 85 A HA 0.645 4.965 4.320 -0.000 0.000 0.306 85 A C -2.155 175.424 177.584 -0.010 0.000 1.088 85 A CA -0.650 51.383 52.037 -0.006 0.000 0.600 85 A CB 0.522 19.519 19.000 -0.005 0.000 1.423 85 A HN 0.045 nan 8.150 nan 0.000 0.582 86 K N 1.095 121.489 120.400 -0.011 0.000 2.244 86 K HA 0.642 4.962 4.320 -0.000 0.000 0.260 86 K C -1.257 175.333 176.600 -0.018 0.000 0.951 86 K CA -0.224 56.054 56.287 -0.014 0.000 0.826 86 K CB 1.606 34.099 32.500 -0.012 0.000 1.108 86 K HN 0.599 nan 8.250 nan 0.000 0.433 87 T N 2.883 117.423 114.554 -0.023 0.000 3.053 87 T HA 0.144 4.494 4.350 -0.000 0.000 0.363 87 T C 0.503 175.185 174.700 -0.030 0.000 1.239 87 T CA -0.624 61.458 62.100 -0.030 0.000 1.071 87 T CB 0.369 69.213 68.868 -0.041 0.000 1.089 87 T HN 0.374 nan 8.240 nan 0.000 0.527 88 D N 2.397 122.782 120.400 -0.025 0.000 2.162 88 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 88 D C 2.113 178.397 176.300 -0.027 0.000 0.967 88 D CA 0.427 54.414 54.000 -0.023 0.000 0.840 88 D CB 0.114 40.904 40.800 -0.017 0.000 0.972 88 D HN 0.381 nan 8.370 nan 0.000 0.482 89 L N 1.147 122.353 121.223 -0.028 0.000 2.230 89 L HA -0.207 4.133 4.340 -0.000 0.000 0.217 89 L C 2.479 179.326 176.870 -0.039 0.000 1.090 89 L CA 0.784 55.605 54.840 -0.031 0.000 0.771 89 L CB -0.409 41.631 42.059 -0.032 0.000 0.892 89 L HN 0.149 nan 8.230 nan 0.000 0.438 90 L N -0.638 120.556 121.223 -0.048 0.000 2.109 90 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 90 L C 2.519 179.363 176.870 -0.043 0.000 1.086 90 L CA 1.715 56.522 54.840 -0.056 0.000 0.760 90 L CB -0.627 41.392 42.059 -0.067 0.000 0.910 90 L HN 0.412 nan 8.230 nan 0.000 0.437 91 Q N -0.083 119.696 119.800 -0.034 0.000 2.172 91 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 91 Q C 1.854 177.839 176.000 -0.024 0.000 0.964 91 Q CA 1.411 57.197 55.803 -0.028 0.000 0.855 91 Q CB -0.423 28.301 28.738 -0.023 0.000 0.918 91 Q HN 0.679 nan 8.270 nan 0.000 0.444 92 N N 0.790 119.475 118.700 -0.024 0.000 2.106 92 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 92 N C 1.771 177.266 175.510 -0.025 0.000 1.029 92 N CA 1.126 54.163 53.050 -0.021 0.000 0.848 92 N CB -0.093 38.382 38.487 -0.020 0.000 1.007 92 N HN 0.223 nan 8.380 nan 0.000 0.423 93 A N 1.424 124.225 122.820 -0.032 0.000 2.019 93 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 93 A C 1.928 179.488 177.584 -0.039 0.000 1.164 93 A CA 1.255 53.270 52.037 -0.037 0.000 0.644 93 A CB -0.236 18.740 19.000 -0.041 0.000 0.805 93 A HN 0.215 nan 8.150 nan 0.000 0.449 94 K N -0.824 119.555 120.400 -0.036 0.000 2.057 94 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 94 K C 2.086 178.673 176.600 -0.022 0.000 1.050 94 K CA 1.627 57.894 56.287 -0.033 0.000 0.935 94 K CB -0.451 32.030 32.500 -0.031 0.000 0.715 94 K HN 0.459 nan 8.250 nan 0.000 0.439 95 T N 1.112 115.657 114.554 -0.015 0.000 2.580 95 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 95 T C 2.121 176.824 174.700 0.004 0.000 1.063 95 T CA 2.408 64.506 62.100 -0.004 0.000 1.170 95 T CB -0.632 68.233 68.868 -0.004 0.000 0.863 95 T HN 0.479 nan 8.240 nan 0.000 0.418 96 T N 1.123 115.674 114.554 -0.004 0.000 2.915 96 T HA 0.125 4.475 4.350 -0.000 0.000 0.269 96 T C 1.991 176.692 174.700 0.002 0.000 1.071 96 T CA 0.468 62.569 62.100 0.001 0.000 1.132 96 T CB -0.448 68.411 68.868 -0.016 0.000 0.878 96 T HN 0.174 nan 8.240 nan 0.000 0.479 97 L N 0.595 121.806 121.223 -0.019 0.000 2.027 97 L HA 0.035 4.375 4.340 -0.000 0.000 0.206 97 L C 3.065 179.946 176.870 0.017 0.000 1.074 97 L CA 1.513 56.337 54.840 -0.027 0.000 0.745 97 L CB -0.766 41.255 42.059 -0.063 0.000 0.898 97 L HN 0.392 nan 8.230 nan 0.000 0.433 98 A N -0.031 122.798 122.820 0.016 0.000 1.902 98 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 98 A C 1.999 179.619 177.584 0.059 0.000 1.181 98 A CA 1.631 53.687 52.037 0.030 0.000 0.623 98 A CB -0.461 18.547 19.000 0.012 0.000 0.818 98 A HN 0.715 nan 8.150 nan 0.000 0.443 99 Q N -0.975 118.868 119.800 0.071 0.000 2.425 99 Q HA 0.336 4.676 4.340 -0.000 0.000 0.204 99 Q C 1.809 177.958 176.000 0.249 0.000 0.933 99 Q CA 0.697 56.572 55.803 0.120 0.000 0.939 99 Q CB -0.239 28.577 28.738 0.130 0.000 1.044 99 Q HN 0.504 nan 8.270 nan 0.000 0.513 100 A N 2.294 125.226 122.820 0.186 0.000 1.832 100 A HA 0.076 4.396 4.320 -0.000 0.000 0.214 100 A C 2.477 180.221 177.584 0.267 0.000 1.204 100 A CA 1.464 53.633 52.037 0.219 0.000 0.606 100 A CB -1.127 17.959 19.000 0.144 0.000 0.849 100 A HN 0.464 nan 8.150 nan 0.000 0.445 101 A N -0.247 122.713 122.820 0.234 0.000 2.042 101 A HA 0.039 4.359 4.320 -0.000 0.000 0.222 101 A C 2.381 180.074 177.584 0.183 0.000 1.167 101 A CA 2.366 54.556 52.037 0.256 0.000 0.649 101 A CB -0.922 18.191 19.000 0.188 0.000 0.809 101 A HN 1.114 nan 8.150 nan 0.000 0.457 102 A N -0.764 122.120 122.820 0.107 0.000 1.897 102 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 102 A C 1.859 179.405 177.584 -0.064 0.000 1.181 102 A CA 1.633 53.664 52.037 -0.011 0.000 0.620 102 A CB -0.792 18.138 19.000 -0.117 0.000 0.821 102 A HN 0.672 nan 8.150 nan 0.000 0.443 103 H N -3.195 115.913 119.070 0.063 0.000 2.524 103 H HA -0.012 4.544 4.556 -0.000 0.000 0.282 103 H C 1.604 176.957 175.328 0.043 0.000 1.016 103 H CA 1.407 57.483 56.048 0.046 0.000 1.270 103 H CB -0.255 29.534 29.762 0.044 0.000 1.394 103 H HN 0.675 nan 8.280 nan 0.000 0.568 104 Y N 0.690 121.017 120.300 0.045 0.000 2.420 104 Y HA 0.111 4.661 4.550 -0.000 0.000 0.292 104 Y C 2.353 178.264 175.900 0.018 0.000 1.119 104 Y CA 0.648 58.696 58.100 -0.085 0.000 1.229 104 Y CB -0.016 38.120 38.460 -0.541 0.000 1.026 104 Y HN 0.183 nan 8.280 nan 0.000 0.554 105 A N -0.114 122.748 122.820 0.069 0.000 2.119 105 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 105 A C 1.611 179.164 177.584 -0.053 0.000 1.152 105 A CA 1.350 53.399 52.037 0.019 0.000 0.708 105 A CB -0.645 18.384 19.000 0.048 0.000 0.805 105 A HN 0.644 nan 8.150 nan 0.000 0.460 106 N N -0.700 117.974 118.700 -0.043 0.000 2.132 106 N HA -0.045 4.695 4.740 -0.000 0.000 0.187 106 N C 1.402 176.846 175.510 -0.110 0.000 1.038 106 N CA 1.362 54.378 53.050 -0.058 0.000 0.846 106 N CB -0.464 38.008 38.487 -0.023 0.000 1.012 106 N HN 0.455 nan 8.380 nan 0.000 0.429 107 F N 2.313 122.117 119.950 -0.243 0.000 2.087 107 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 107 F C 1.655 177.248 175.800 -0.345 0.000 1.100 107 F CA 1.489 59.294 58.000 -0.325 0.000 1.226 107 F CB -0.094 38.587 39.000 -0.532 0.000 0.983 107 F HN -0.164 nan 8.300 nan 0.000 0.479 108 K N 0.908 120.965 120.400 -0.573 0.000 2.574 108 K HA -0.038 4.282 4.320 -0.000 0.000 0.193 108 K C 0.375 176.777 176.600 -0.329 0.000 1.035 108 K CA 0.697 56.677 56.287 -0.511 0.000 0.982 108 K CB -0.952 31.407 32.500 -0.234 0.000 0.795 108 K HN 0.596 nan 8.250 nan 0.000 0.491 109 N N -0.548 117.985 118.700 -0.278 0.000 2.238 109 N HA 0.161 4.901 4.740 -0.000 0.000 0.235 109 N C -0.240 175.164 175.510 -0.176 0.000 1.209 109 N CA -0.185 52.757 53.050 -0.181 0.000 0.879 109 N CB 0.606 39.024 38.487 -0.115 0.000 1.136 109 N HN -0.017 nan 8.380 nan 0.000 0.517 110 M N 0.953 120.401 119.600 -0.253 0.000 2.359 110 M HA 0.190 4.670 4.480 -0.000 0.000 0.322 110 M C 0.309 176.502 176.300 -0.179 0.000 1.166 110 M CA -0.342 54.840 55.300 -0.197 0.000 1.067 110 M CB 1.047 33.515 32.600 -0.220 0.000 1.523 110 M HN 0.005 nan 8.290 nan 0.000 0.467 111 T N 0.760 115.240 114.554 -0.124 0.000 2.853 111 T HA 0.271 4.621 4.350 -0.000 0.000 0.298 111 T C -2.489 172.151 174.700 -0.101 0.000 0.978 111 T CA -1.363 60.676 62.100 -0.101 0.000 1.152 111 T CB -0.561 68.261 68.868 -0.077 0.000 0.914 111 T HN 0.325 nan 8.240 nan 0.000 0.539 112 P HA 0.214 nan 4.420 nan 0.000 0.271 112 P C -0.224 177.061 177.300 -0.026 0.000 1.226 112 P CA -0.453 62.614 63.100 -0.055 0.000 0.765 112 P CB 0.393 32.068 31.700 -0.041 0.000 0.835 113 L N 6.295 127.517 121.223 -0.002 0.000 2.331 113 L HA 0.167 4.507 4.340 -0.000 0.000 0.278 113 L C -1.098 175.807 176.870 0.059 0.000 1.106 113 L CA -1.584 53.263 54.840 0.012 0.000 0.824 113 L CB 0.745 42.810 42.059 0.010 0.000 1.142 113 L HN 0.264 nan 8.230 nan 0.000 0.443 114 P HA -0.167 nan 4.420 nan 0.000 0.215 114 P C 1.573 178.916 177.300 0.071 0.000 1.157 114 P CA 1.447 64.581 63.100 0.057 0.000 0.868 114 P CB 0.289 32.014 31.700 0.040 0.000 0.788 115 A N -0.904 121.976 122.820 0.100 0.000 1.915 115 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 115 A C 2.272 179.863 177.584 0.012 0.000 1.198 115 A CA 2.697 54.763 52.037 0.048 0.000 0.647 115 A CB -1.557 17.474 19.000 0.053 0.000 0.825 115 A HN 0.127 nan 8.150 nan 0.000 0.456 116 M N -0.486 119.153 119.600 0.064 0.000 2.159 116 M HA -0.000 4.480 4.480 -0.000 0.000 0.263 116 M C 2.219 178.568 176.300 0.081 0.000 1.063 116 M CA 1.382 56.702 55.300 0.032 0.000 1.110 116 M CB -0.639 32.001 32.600 0.066 0.000 1.374 116 M HN 0.464 nan 8.290 nan 0.000 0.411 117 A N 0.466 123.345 122.820 0.098 0.000 2.067 117 A HA -0.339 3.981 4.320 -0.000 0.000 0.224 117 A C 1.888 179.537 177.584 0.108 0.000 1.172 117 A CA 2.434 54.536 52.037 0.108 0.000 0.662 117 A CB -1.180 17.863 19.000 0.072 0.000 0.814 117 A HN 0.788 nan 8.150 nan 0.000 0.468 118 E N -0.337 119.910 120.200 0.079 0.000 2.072 118 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 118 E C 2.063 178.730 176.600 0.112 0.000 0.985 118 E CA 1.004 57.447 56.400 0.073 0.000 0.801 118 E CB -0.549 29.173 29.700 0.037 0.000 0.750 118 E HN 0.500 nan 8.360 nan 0.000 0.452 119 A N 1.430 124.334 122.820 0.140 0.000 1.972 119 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 119 A C 2.347 180.136 177.584 0.342 0.000 1.169 119 A CA 1.668 53.849 52.037 0.240 0.000 0.635 119 A CB -0.547 18.610 19.000 0.262 0.000 0.810 119 A HN 0.284 nan 8.150 nan 0.000 0.446 120 S N 0.123 116.046 115.700 0.373 0.000 2.406 120 S HA 0.106 4.576 4.470 -0.000 0.000 0.228 120 S C 2.198 176.940 174.600 0.236 0.000 1.020 120 S CA 0.876 59.279 58.200 0.340 0.000 0.965 120 S CB -0.339 63.069 63.200 0.347 0.000 0.798 120 S HN 0.767 nan 8.310 nan 0.000 0.488 121 A N 2.728 125.657 122.820 0.181 0.000 1.855 121 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 121 A C 1.959 179.622 177.584 0.130 0.000 1.191 121 A CA 1.555 53.675 52.037 0.139 0.000 0.613 121 A CB -1.129 17.933 19.000 0.105 0.000 0.829 121 A HN 0.591 nan 8.150 nan 0.000 0.442 122 N N -0.199 118.571 118.700 0.117 0.000 2.021 122 N HA -0.202 4.538 4.740 -0.000 0.000 0.198 122 N C 1.725 177.296 175.510 0.100 0.000 1.041 122 N CA 2.144 55.250 53.050 0.093 0.000 0.862 122 N CB -0.208 38.328 38.487 0.082 0.000 1.048 122 N HN 0.189 nan 8.380 nan 0.000 0.427 123 V N 1.087 121.073 119.914 0.120 0.000 2.282 123 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 123 V C 2.061 178.255 176.094 0.167 0.000 1.057 123 V CA 2.273 64.631 62.300 0.097 0.000 1.032 123 V CB -0.722 31.112 31.823 0.018 0.000 0.645 123 V HN 0.465 nan 8.190 nan 0.000 0.447 124 D N -0.589 119.961 120.400 0.249 0.000 2.178 124 D HA -0.190 4.450 4.640 -0.000 0.000 0.202 124 D C 2.094 178.502 176.300 0.181 0.000 0.974 124 D CA 1.498 55.679 54.000 0.302 0.000 0.841 124 D CB -0.028 40.985 40.800 0.355 0.000 0.953 124 D HN 0.624 nan 8.370 nan 0.000 0.478 125 E N 0.052 120.326 120.200 0.124 0.000 2.005 125 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 125 E C 1.822 178.449 176.600 0.046 0.000 1.010 125 E CA 1.314 57.758 56.400 0.073 0.000 0.825 125 E CB 0.078 29.813 29.700 0.058 0.000 0.769 125 E HN -0.020 nan 8.360 nan 0.000 0.456 126 K N -0.190 120.240 120.400 0.051 0.000 2.173 126 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 126 K C 2.055 178.679 176.600 0.039 0.000 1.046 126 K CA 1.566 57.873 56.287 0.033 0.000 0.929 126 K CB -0.671 31.845 32.500 0.026 0.000 0.720 126 K HN 0.441 nan 8.250 nan 0.000 0.453 127 Y N 1.662 121.925 120.300 -0.061 0.000 2.201 127 Y HA -0.087 4.463 4.550 -0.000 0.000 0.292 127 Y C 2.354 178.175 175.900 -0.131 0.000 1.119 127 Y CA 1.123 59.129 58.100 -0.158 0.000 1.127 127 Y CB -0.167 37.991 38.460 -0.502 0.000 1.019 127 Y HN -0.071 nan 8.280 nan 0.000 0.514 128 Q N 0.979 120.616 119.800 -0.271 0.000 2.077 128 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 128 Q C 2.199 178.038 176.000 -0.269 0.000 0.989 128 Q CA 1.924 57.555 55.803 -0.286 0.000 0.853 128 Q CB -0.449 28.260 28.738 -0.047 0.000 0.907 128 Q HN 0.505 nan 8.270 nan 0.000 0.418 129 R N -0.464 119.950 120.500 -0.143 0.000 2.073 129 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 129 R C 2.166 178.435 176.300 -0.051 0.000 1.134 129 R CA 1.181 57.235 56.100 -0.077 0.000 0.952 129 R CB -1.018 29.267 30.300 -0.024 0.000 0.850 129 R HN 0.332 nan 8.270 nan 0.000 0.433 130 Y N 2.200 122.358 120.300 -0.236 0.000 2.352 130 Y HA -0.154 4.396 4.550 -0.000 0.000 0.292 130 Y C 2.432 178.160 175.900 -0.286 0.000 1.136 130 Y CA 1.181 59.157 58.100 -0.207 0.000 1.227 130 Y CB -0.301 38.071 38.460 -0.146 0.000 0.991 130 Y HN 0.157 nan 8.280 nan 0.000 0.545 131 Q N -0.547 118.958 119.800 -0.492 0.000 2.033 131 Q HA -0.077 4.263 4.340 -0.000 0.000 0.196 131 Q C 2.449 178.261 176.000 -0.313 0.000 0.970 131 Q CA 1.336 56.838 55.803 -0.502 0.000 0.828 131 Q CB -0.262 28.113 28.738 -0.606 0.000 0.895 131 Q HN 0.434 nan 8.270 nan 0.000 0.440 132 A N 1.107 123.792 122.820 -0.225 0.000 1.892 132 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 132 A C 2.319 179.808 177.584 -0.157 0.000 1.188 132 A CA 2.054 53.994 52.037 -0.161 0.000 0.631 132 A CB -1.283 17.649 19.000 -0.112 0.000 0.822 132 A HN 0.581 nan 8.150 nan 0.000 0.447 133 A N -0.885 121.862 122.820 -0.122 0.000 1.892 133 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 133 A C 2.050 179.545 177.584 -0.148 0.000 1.188 133 A CA 1.996 53.987 52.037 -0.076 0.000 0.631 133 A CB -0.592 18.453 19.000 0.074 0.000 0.822 133 A HN 0.438 nan 8.150 nan 0.000 0.447 134 L N -0.790 120.278 121.223 -0.257 0.000 2.093 134 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 134 L C 2.904 179.658 176.870 -0.193 0.000 1.085 134 L CA 1.763 56.448 54.840 -0.259 0.000 0.755 134 L CB -1.105 40.724 42.059 -0.383 0.000 0.904 134 L HN 0.409 nan 8.230 nan 0.000 0.435 135 A N -1.306 121.397 122.820 -0.194 0.000 2.014 135 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 135 A C 2.308 179.764 177.584 -0.213 0.000 1.163 135 A CA 1.358 53.294 52.037 -0.168 0.000 0.652 135 A CB -0.416 18.497 19.000 -0.146 0.000 0.808 135 A HN 0.485 nan 8.150 nan 0.000 0.449 136 E N 0.023 120.061 120.200 -0.271 0.000 2.072 136 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 136 E C 1.789 178.026 176.600 -0.605 0.000 0.985 136 E CA 0.933 57.034 56.400 -0.499 0.000 0.801 136 E CB -0.178 29.257 29.700 -0.443 0.000 0.750 136 E HN 0.631 nan 8.360 nan 0.000 0.452 137 L N 0.678 121.764 121.223 -0.229 0.000 2.201 137 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 137 L C 2.412 179.326 176.870 0.073 0.000 1.105 137 L CA 0.561 55.442 54.840 0.068 0.000 0.775 137 L CB -0.228 41.925 42.059 0.156 0.000 0.913 137 L HN 0.268 nan 8.230 nan 0.000 0.440 138 I N -0.855 119.682 120.570 -0.055 0.000 2.315 138 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 138 I C 2.702 178.778 176.117 -0.068 0.000 1.117 138 I CA 1.123 62.388 61.300 -0.059 0.000 1.404 138 I CB -0.126 37.827 38.000 -0.079 0.000 1.071 138 I HN 0.370 nan 8.210 nan 0.000 0.419 139 Q N 0.127 119.851 119.800 -0.128 0.000 2.020 139 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 139 Q C 2.336 178.354 176.000 0.030 0.000 0.974 139 Q CA 1.543 57.283 55.803 -0.105 0.000 0.829 139 Q CB -0.117 28.512 28.738 -0.182 0.000 0.894 139 Q HN 0.348 nan 8.270 nan 0.000 0.433 140 F N 0.734 120.689 119.950 0.008 0.000 2.091 140 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 140 F C 2.256 178.034 175.800 -0.037 0.000 1.103 140 F CA 0.831 58.840 58.000 0.014 0.000 1.228 140 F CB -0.948 38.096 39.000 0.073 0.000 0.984 140 F HN 0.096 nan 8.300 nan 0.000 0.477 141 L N 0.077 121.352 121.223 0.086 0.000 2.017 141 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 141 L C 2.176 179.019 176.870 -0.045 0.000 1.073 141 L CA 1.682 56.472 54.840 -0.084 0.000 0.745 141 L CB -1.266 40.647 42.059 -0.244 0.000 0.894 141 L HN 0.036 nan 8.230 nan 0.000 0.432 142 D N 0.037 120.421 120.400 -0.026 0.000 2.220 142 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 142 D C 1.275 177.573 176.300 -0.003 0.000 1.001 142 D CA 1.457 55.445 54.000 -0.020 0.000 0.875 142 D CB -0.112 40.675 40.800 -0.021 0.000 0.921 142 D HN 0.624 nan 8.370 nan 0.000 0.454 143 N N -1.654 117.060 118.700 0.023 0.000 2.291 143 N HA 0.137 4.877 4.740 -0.000 0.000 0.244 143 N C 0.633 176.162 175.510 0.032 0.000 1.216 143 N CA 0.361 53.429 53.050 0.031 0.000 0.879 143 N CB 0.908 39.424 38.487 0.050 0.000 1.167 143 N HN -0.002 nan 8.380 nan 0.000 0.515 144 G N 2.025 110.832 108.800 0.011 0.000 2.350 144 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.298 144 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.298 144 G C -0.447 174.460 174.900 0.011 0.000 1.037 144 G CA 0.083 45.182 45.100 -0.001 0.000 1.074 144 G HN 0.554 nan 8.290 nan 0.000 0.511 145 N N 0.267 118.981 118.700 0.024 0.000 2.990 145 N HA 0.303 5.043 4.740 -0.000 0.000 0.288 145 N C 1.886 177.383 175.510 -0.022 0.000 1.624 145 N CA -0.745 52.299 53.050 -0.010 0.000 0.961 145 N CB 0.122 38.601 38.487 -0.012 0.000 1.259 145 N HN 0.146 nan 8.380 nan 0.000 0.489 146 M N 0.018 119.630 119.600 0.019 0.000 2.108 146 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 146 M C 1.410 177.863 176.300 0.254 0.000 1.066 146 M CA 1.412 56.767 55.300 0.093 0.000 1.107 146 M CB -0.825 31.883 32.600 0.179 0.000 1.356 146 M HN 0.441 nan 8.290 nan 0.000 0.406 147 D N -0.222 120.271 120.400 0.155 0.000 2.183 147 D HA -0.051 4.589 4.640 -0.000 0.000 0.203 147 D C 1.734 178.057 176.300 0.037 0.000 0.969 147 D CA 1.431 55.520 54.000 0.149 0.000 0.842 147 D CB -0.445 40.382 40.800 0.044 0.000 0.957 147 D HN 0.325 nan 8.370 nan 0.000 0.484 148 A N 0.057 122.773 122.820 -0.174 0.000 1.970 148 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 148 A C 2.117 179.523 177.584 -0.297 0.000 1.170 148 A CA 0.778 52.569 52.037 -0.408 0.000 0.645 148 A CB -1.081 17.262 19.000 -1.094 0.000 0.816 148 A HN 0.289 nan 8.150 nan 0.000 0.447 149 Y N 0.029 120.206 120.300 -0.205 0.000 2.081 149 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 149 Y C 1.776 177.651 175.900 -0.043 0.000 1.163 149 Y CA 2.267 60.356 58.100 -0.018 0.000 1.135 149 Y CB -0.612 37.773 38.460 -0.125 0.000 0.970 149 Y HN 0.270 nan 8.280 nan 0.000 0.498 150 F N -0.053 119.974 119.950 0.130 0.000 2.408 150 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 150 F C 2.430 178.196 175.800 -0.058 0.000 1.090 150 F CA 0.989 58.995 58.000 0.010 0.000 1.427 150 F CB -0.812 38.234 39.000 0.076 0.000 1.070 150 F HN 0.212 nan 8.300 nan 0.000 0.549 151 A N -0.867 122.025 122.820 0.120 0.000 2.072 151 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 151 A C 1.291 178.890 177.584 0.025 0.000 1.156 151 A CA -0.092 51.976 52.037 0.052 0.000 0.701 151 A CB -0.524 18.485 19.000 0.016 0.000 0.816 151 A HN 0.346 nan 8.150 nan 0.000 0.458 152 Q N 1.335 121.144 119.800 0.015 0.000 2.332 152 Q HA 0.175 4.515 4.340 -0.000 0.000 0.263 152 Q C -2.141 173.860 176.000 0.002 0.000 0.979 152 Q CA -1.600 54.224 55.803 0.035 0.000 0.885 152 Q CB 0.702 29.476 28.738 0.059 0.000 1.218 152 Q HN 0.208 nan 8.270 nan 0.000 0.405 153 P HA 0.069 nan 4.420 nan 0.000 0.220 153 P C -0.160 177.139 177.300 -0.003 0.000 1.806 153 P CA -0.123 62.977 63.100 0.000 0.000 0.976 153 P CB 0.271 31.973 31.700 0.003 0.000 1.952 154 T N -0.243 114.308 114.554 -0.005 0.000 2.867 154 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 154 T C 1.748 176.443 174.700 -0.009 0.000 1.057 154 T CA 1.272 63.394 62.100 0.037 0.000 1.136 154 T CB -0.218 68.673 68.868 0.038 0.000 0.874 154 T HN 0.213 nan 8.240 nan 0.000 0.466 155 Q N 1.196 120.982 119.800 -0.024 0.000 2.234 155 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 155 Q C 2.270 178.229 176.000 -0.069 0.000 0.980 155 Q CA 1.786 57.565 55.803 -0.041 0.000 0.869 155 Q CB -0.904 27.824 28.738 -0.017 0.000 0.912 155 Q HN 0.569 nan 8.270 nan 0.000 0.436 156 G N -0.494 108.270 108.800 -0.059 0.000 2.394 156 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 156 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 156 G C 1.344 176.183 174.900 -0.102 0.000 1.176 156 G CA 0.659 45.722 45.100 -0.062 0.000 0.786 156 G HN 0.352 nan 8.290 nan 0.000 0.533 157 M N 0.087 119.613 119.600 -0.123 0.000 2.175 157 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 157 M C 2.619 178.648 176.300 -0.450 0.000 1.063 157 M CA 1.567 56.761 55.300 -0.175 0.000 1.119 157 M CB -0.151 32.422 32.600 -0.045 0.000 1.377 157 M HN 0.387 nan 8.290 nan 0.000 0.415 158 Q N 0.645 120.045 119.800 -0.668 0.000 2.050 158 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 158 Q C 1.555 177.426 176.000 -0.215 0.000 0.980 158 Q CA 1.898 57.248 55.803 -0.756 0.000 0.840 158 Q CB 0.010 28.470 28.738 -0.464 0.000 0.898 158 Q HN 0.411 nan 8.270 nan 0.000 0.424 159 N N 0.372 118.995 118.700 -0.129 0.000 2.223 159 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 159 N C 1.467 176.927 175.510 -0.083 0.000 1.016 159 N CA 1.295 54.311 53.050 -0.057 0.000 0.863 159 N CB -0.494 37.968 38.487 -0.042 0.000 0.983 159 N HN 0.428 nan 8.380 nan 0.000 0.429 160 A N 0.955 123.710 122.820 -0.107 0.000 1.877 160 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 160 A C 2.282 179.807 177.584 -0.099 0.000 1.186 160 A CA 0.961 52.944 52.037 -0.089 0.000 0.620 160 A CB -0.851 18.099 19.000 -0.083 0.000 0.822 160 A HN 0.276 nan 8.150 nan 0.000 0.443 161 L N -0.806 120.348 121.223 -0.116 0.000 2.083 161 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 161 L C 2.706 179.415 176.870 -0.269 0.000 1.083 161 L CA 1.243 56.021 54.840 -0.104 0.000 0.752 161 L CB -0.705 41.380 42.059 0.043 0.000 0.899 161 L HN 0.526 nan 8.230 nan 0.000 0.433 162 G N -0.656 107.932 108.800 -0.353 0.000 2.433 162 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 162 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 162 G C 1.344 176.053 174.900 -0.320 0.000 1.186 162 G CA 0.685 45.441 45.100 -0.573 0.000 0.779 162 G HN 0.379 nan 8.290 nan 0.000 0.543 163 E N 0.322 120.413 120.200 -0.182 0.000 2.204 163 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 163 E C 2.790 179.331 176.600 -0.099 0.000 0.989 163 E CA 0.695 57.027 56.400 -0.113 0.000 0.824 163 E CB -0.100 29.557 29.700 -0.072 0.000 0.756 163 E HN 0.418 nan 8.360 nan 0.000 0.477 164 A N 0.652 123.408 122.820 -0.107 0.000 1.872 164 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 164 A C 2.104 179.643 177.584 -0.076 0.000 1.187 164 A CA 0.881 52.882 52.037 -0.060 0.000 0.614 164 A CB -0.463 18.509 19.000 -0.047 0.000 0.826 164 A HN 0.143 nan 8.150 nan 0.000 0.442 165 L N -0.783 120.330 121.223 -0.183 0.000 2.072 165 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 165 L C 2.861 179.669 176.870 -0.104 0.000 1.079 165 L CA 1.084 55.808 54.840 -0.194 0.000 0.752 165 L CB -0.962 40.873 42.059 -0.374 0.000 0.906 165 L HN 0.501 nan 8.230 nan 0.000 0.436 166 G N 0.826 109.535 108.800 -0.151 0.000 2.440 166 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 166 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 166 G C 1.388 176.274 174.900 -0.024 0.000 1.154 166 G CA 1.020 46.068 45.100 -0.088 0.000 0.767 166 G HN 0.516 nan 8.290 nan 0.000 0.552 167 N N -0.439 118.255 118.700 -0.010 0.000 2.188 167 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 167 N C 1.989 177.537 175.510 0.063 0.000 1.018 167 N CA 1.199 54.257 53.050 0.013 0.000 0.858 167 N CB -0.520 37.978 38.487 0.018 0.000 0.989 167 N HN 0.405 nan 8.380 nan 0.000 0.426 168 Y N 1.453 121.734 120.300 -0.031 0.000 2.145 168 Y HA -0.035 4.515 4.550 -0.000 0.000 0.286 168 Y C 2.738 178.640 175.900 0.003 0.000 1.145 168 Y CA 2.155 60.256 58.100 0.001 0.000 1.148 168 Y CB -0.579 37.884 38.460 0.006 0.000 0.981 168 Y HN 0.214 nan 8.280 nan 0.000 0.507 169 A N 0.396 123.318 122.820 0.171 0.000 1.908 169 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 169 A C 2.182 179.769 177.584 0.005 0.000 1.181 169 A CA 2.119 54.206 52.037 0.083 0.000 0.627 169 A CB -0.748 18.285 19.000 0.055 0.000 0.818 169 A HN 0.496 nan 8.150 nan 0.000 0.445 170 R N -0.011 120.482 120.500 -0.012 0.000 2.075 170 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 170 R C 1.658 177.918 176.300 -0.066 0.000 1.126 170 R CA 2.156 58.237 56.100 -0.032 0.000 0.963 170 R CB -1.251 29.033 30.300 -0.027 0.000 0.858 170 R HN 0.230 nan 8.270 nan 0.000 0.435 171 V N 0.563 120.422 119.914 -0.091 0.000 2.407 171 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 171 V C 2.198 178.156 176.094 -0.225 0.000 1.055 171 V CA 2.020 64.228 62.300 -0.153 0.000 1.049 171 V CB -0.563 31.166 31.823 -0.157 0.000 0.662 171 V HN 0.376 nan 8.190 nan 0.000 0.455 172 S N -0.480 115.105 115.700 -0.192 0.000 2.343 172 S HA -0.254 4.216 4.470 -0.000 0.000 0.219 172 S C 2.027 176.581 174.600 -0.076 0.000 1.033 172 S CA 1.810 59.944 58.200 -0.110 0.000 1.014 172 S CB -0.378 62.819 63.200 -0.004 0.000 0.915 172 S HN 0.766 nan 8.310 nan 0.000 0.435 173 E N 1.855 122.031 120.200 -0.039 0.000 2.035 173 E HA -0.274 4.076 4.350 -0.000 0.000 0.204 173 E C 1.587 178.147 176.600 -0.066 0.000 1.025 173 E CA 1.520 57.907 56.400 -0.022 0.000 0.835 173 E CB -0.556 29.136 29.700 -0.014 0.000 0.764 173 E HN 0.499 nan 8.360 nan 0.000 0.457 174 N N 0.038 118.677 118.700 -0.101 0.000 2.430 174 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 174 N C 1.948 177.354 175.510 -0.173 0.000 1.032 174 N CA 0.848 53.831 53.050 -0.112 0.000 0.893 174 N CB 0.099 38.524 38.487 -0.104 0.000 0.957 174 N HN 0.305 nan 8.380 nan 0.000 0.442 175 L N -1.055 119.984 121.223 -0.306 0.000 2.356 175 L HA 0.038 4.378 4.340 -0.000 0.000 0.193 175 L C 0.905 177.554 176.870 -0.369 0.000 1.087 175 L CA 0.504 55.056 54.840 -0.481 0.000 0.817 175 L CB -0.186 41.279 42.059 -0.991 0.000 1.035 175 L HN 0.051 nan 8.230 nan 0.000 0.482 176 Y N -0.512 119.770 120.300 -0.031 0.000 2.485 176 Y HA 0.223 4.773 4.550 -0.000 0.000 0.260 176 Y C 0.959 176.858 175.900 -0.002 0.000 1.173 176 Y CA -0.924 57.167 58.100 -0.016 0.000 1.252 176 Y CB -0.535 37.910 38.460 -0.025 0.000 1.123 176 Y HN 0.034 nan 8.280 nan 0.000 0.524 177 R N 2.381 122.938 120.500 0.095 0.000 2.561 177 R HA -0.080 4.260 4.340 -0.000 0.000 0.347 177 R C 0.073 176.426 176.300 0.088 0.000 0.916 177 R CA 0.081 56.228 56.100 0.079 0.000 1.063 177 R CB 0.162 30.487 30.300 0.041 0.000 0.916 177 R HN 0.055 nan 8.270 nan 0.000 0.410 178 Q N 3.675 123.535 119.800 0.101 0.000 2.534 178 Q HA 0.086 4.426 4.340 -0.000 0.000 0.223 178 Q C -1.061 175.011 176.000 0.121 0.000 1.239 178 Q CA 0.255 56.119 55.803 0.103 0.000 0.936 178 Q CB 0.731 29.528 28.738 0.099 0.000 1.457 178 Q HN 0.527 nan 8.270 nan 0.000 0.547 179 T N 3.367 117.995 114.554 0.122 0.000 2.767 179 T HA 0.312 4.662 4.350 -0.000 0.000 0.288 179 T C 0.154 174.960 174.700 0.176 0.000 0.963 179 T CA -0.442 61.775 62.100 0.195 0.000 1.019 179 T CB 0.291 69.245 68.868 0.142 0.000 0.923 179 T HN 0.513 nan 8.240 nan 0.000 0.468 180 F N 0.000 119.963 119.950 0.021 0.000 2.286 180 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 180 F CA 0.000 58.010 58.000 0.016 0.000 1.383 180 F CB 0.000 39.009 39.000 0.015 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574