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 1was_1_A DATA FIRST_RESID 35 DATA SEQUENCE MNQQGFVISN ELRQQQSELT STWDLMLQTR INLSRSAARM MMDASNQQSS DATA SEQUENCE AKTDLLQNAK TTLAQAAAHY ANFKNMTPLP AMAEASANVD EKYQRYQAAL DATA SEQUENCE AELIQFLDNG NMDAYFAQPT QGMQNALGEA LGNYARVSEN LYRQTF 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 35 M HA 0.000 nan 4.480 nan 0.000 0.227 35 M C 0.000 176.335 176.300 0.059 0.000 1.140 35 M CA 0.000 55.367 55.300 0.111 0.000 0.988 35 M CB 0.000 32.650 32.600 0.084 0.000 1.302 36 N N 3.031 121.752 118.700 0.035 0.000 2.858 36 N HA -0.161 4.579 4.740 0.000 0.000 0.247 36 N C -0.255 175.272 175.510 0.028 0.000 1.092 36 N CA 1.902 54.965 53.050 0.022 0.000 0.675 36 N CB -0.618 37.879 38.487 0.017 0.000 0.959 36 N HN 0.932 nan 8.380 nan 0.000 0.558 37 Q N -2.358 117.462 119.800 0.034 0.000 1.412 37 Q HA -0.450 3.890 4.340 0.000 0.000 0.293 37 Q C 1.227 177.269 176.000 0.069 0.000 0.883 37 Q CA 2.157 57.986 55.803 0.043 0.000 0.911 37 Q CB -1.619 27.136 28.738 0.028 0.000 2.974 37 Q HN 0.593 nan 8.270 nan 0.000 0.523 38 Q N -0.454 119.378 119.800 0.053 0.000 2.689 38 Q HA -0.299 4.041 4.340 0.000 0.000 0.242 38 Q C 0.901 176.943 176.000 0.070 0.000 1.516 38 Q CA 2.505 58.339 55.803 0.051 0.000 1.021 38 Q CB -1.873 26.884 28.738 0.032 0.000 0.880 38 Q HN 0.865 nan 8.270 nan 0.000 0.589 39 G N -1.786 107.069 108.800 0.091 0.000 2.977 39 G HA2 0.494 4.454 3.960 0.000 0.000 0.306 39 G HA3 0.494 4.454 3.960 0.000 0.000 0.306 39 G C -0.666 174.377 174.900 0.239 0.000 0.885 39 G CA -0.073 45.089 45.100 0.103 0.000 1.649 39 G HN 0.288 nan 8.290 nan 0.000 0.514 40 F N 1.000 120.966 119.950 0.027 0.000 1.721 40 F HA -0.002 4.526 4.527 0.000 0.000 0.252 40 F C 2.156 177.966 175.800 0.017 0.000 1.228 40 F CA 0.837 58.852 58.000 0.025 0.000 1.311 40 F CB -0.117 38.894 39.000 0.019 0.000 1.923 40 F HN 0.205 nan 8.300 nan 0.000 0.231 41 V N 0.709 120.713 119.914 0.149 0.000 2.392 41 V HA -0.255 3.865 4.120 0.000 0.000 0.249 41 V C 2.033 178.107 176.094 -0.033 0.000 1.059 41 V CA 2.260 64.589 62.300 0.048 0.000 1.051 41 V CB -1.113 30.752 31.823 0.070 0.000 0.658 41 V HN 0.475 nan 8.190 nan 0.000 0.455 42 I N 1.009 121.564 120.570 -0.026 0.000 2.208 42 I HA -0.222 3.948 4.170 0.000 0.000 0.245 42 I C 2.703 178.760 176.117 -0.100 0.000 1.097 42 I CA 2.101 63.376 61.300 -0.040 0.000 1.363 42 I CB -0.341 37.652 38.000 -0.011 0.000 1.051 42 I HN 0.385 nan 8.210 nan 0.000 0.413 43 S N 0.659 116.240 115.700 -0.197 0.000 2.406 43 S HA -0.085 4.385 4.470 0.000 0.000 0.228 43 S C 1.639 176.022 174.600 -0.362 0.000 1.020 43 S CA 0.871 58.879 58.200 -0.319 0.000 0.965 43 S CB -0.233 62.686 63.200 -0.468 0.000 0.798 43 S HN 0.461 nan 8.310 nan 0.000 0.488 44 N N 1.145 119.648 118.700 -0.327 0.000 2.333 44 N HA 0.004 4.744 4.740 0.000 0.000 0.178 44 N C 1.682 177.117 175.510 -0.124 0.000 1.018 44 N CA 0.645 53.567 53.050 -0.214 0.000 0.882 44 N CB -0.215 38.209 38.487 -0.105 0.000 0.984 44 N HN 0.390 nan 8.380 nan 0.000 0.434 45 E N 0.647 120.789 120.200 -0.096 0.000 2.153 45 E HA -0.018 4.332 4.350 0.000 0.000 0.194 45 E C 1.662 178.234 176.600 -0.046 0.000 0.988 45 E CA 0.461 56.833 56.400 -0.047 0.000 0.811 45 E CB -0.009 29.677 29.700 -0.025 0.000 0.746 45 E HN 0.085 nan 8.360 nan 0.000 0.466 46 L N 0.629 121.793 121.223 -0.097 0.000 2.217 46 L HA -0.080 4.260 4.340 0.000 0.000 0.211 46 L C 2.098 178.892 176.870 -0.128 0.000 1.107 46 L CA 1.538 56.309 54.840 -0.115 0.000 0.783 46 L CB -0.613 41.323 42.059 -0.204 0.000 0.919 46 L HN 0.203 nan 8.230 nan 0.000 0.442 47 R N -0.947 119.467 120.500 -0.143 0.000 2.090 47 R HA -0.079 4.261 4.340 0.000 0.000 0.219 47 R C 1.998 178.253 176.300 -0.074 0.000 1.100 47 R CA 0.776 56.802 56.100 -0.124 0.000 0.991 47 R CB -0.880 29.338 30.300 -0.136 0.000 0.893 47 R HN 0.201 nan 8.270 nan 0.000 0.443 48 Q N 0.796 120.562 119.800 -0.057 0.000 2.077 48 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 48 Q C 2.116 178.109 176.000 -0.011 0.000 0.989 48 Q CA 2.146 57.934 55.803 -0.025 0.000 0.853 48 Q CB 0.001 28.732 28.738 -0.011 0.000 0.907 48 Q HN 0.622 nan 8.270 nan 0.000 0.418 49 Q N -0.078 119.728 119.800 0.010 0.000 1.994 49 Q HA -0.168 4.172 4.340 0.000 0.000 0.198 49 Q C 1.797 177.733 176.000 -0.106 0.000 0.976 49 Q CA 1.134 56.940 55.803 0.006 0.000 0.828 49 Q CB -0.104 28.727 28.738 0.156 0.000 0.894 49 Q HN 0.415 nan 8.270 nan 0.000 0.432 50 Q N 0.256 120.027 119.800 -0.049 0.000 2.547 50 Q HA -0.081 4.259 4.340 0.000 0.000 0.217 50 Q C 1.556 177.518 176.000 -0.063 0.000 0.978 50 Q CA 0.332 56.107 55.803 -0.047 0.000 0.962 50 Q CB 0.149 28.874 28.738 -0.023 0.000 0.990 50 Q HN 0.170 nan 8.270 nan 0.000 0.538 51 S N -0.204 115.456 115.700 -0.068 0.000 2.370 51 S HA -0.005 4.465 4.470 0.000 0.000 0.214 51 S C 1.382 175.950 174.600 -0.054 0.000 1.033 51 S CA 0.372 58.542 58.200 -0.051 0.000 0.941 51 S CB 0.115 63.286 63.200 -0.047 0.000 0.886 51 S HN 0.404 nan 8.310 nan 0.000 0.521 52 E N 0.523 120.688 120.200 -0.059 0.000 2.489 52 E HA 0.184 4.534 4.350 0.000 0.000 0.193 52 E C 1.693 178.291 176.600 -0.003 0.000 1.057 52 E CA -0.104 56.283 56.400 -0.022 0.000 0.866 52 E CB 0.027 29.742 29.700 0.025 0.000 0.916 52 E HN 0.473 nan 8.360 nan 0.000 0.500 53 L N 0.461 121.584 121.223 -0.168 0.000 2.201 53 L HA -0.136 4.204 4.340 0.000 0.000 0.212 53 L C 2.166 179.061 176.870 0.042 0.000 1.105 53 L CA 1.057 55.787 54.840 -0.183 0.000 0.775 53 L CB -0.148 41.612 42.059 -0.498 0.000 0.913 53 L HN 0.180 nan 8.230 nan 0.000 0.440 54 T N -1.347 113.230 114.554 0.039 0.000 2.809 54 T HA -0.109 4.241 4.350 0.000 0.000 0.260 54 T C 1.886 176.682 174.700 0.160 0.000 1.039 54 T CA 1.450 63.630 62.100 0.133 0.000 1.141 54 T CB -0.141 68.768 68.868 0.068 0.000 0.869 54 T HN 0.438 nan 8.240 nan 0.000 0.437 55 S N 1.028 116.781 115.700 0.089 0.000 2.561 55 S HA -0.006 4.464 4.470 0.000 0.000 0.225 55 S C 1.944 176.769 174.600 0.375 0.000 0.977 55 S CA 0.433 58.696 58.200 0.104 0.000 0.926 55 S CB -0.672 62.394 63.200 -0.223 0.000 0.769 55 S HN 0.347 nan 8.310 nan 0.000 0.533 56 T N 1.521 116.294 114.554 0.364 0.000 2.737 56 T HA -0.074 4.276 4.350 0.000 0.000 0.265 56 T C 1.288 176.244 174.700 0.427 0.000 1.038 56 T CA 1.173 63.532 62.100 0.432 0.000 1.144 56 T CB -0.358 68.782 68.868 0.453 0.000 0.866 56 T HN 0.691 nan 8.240 nan 0.000 0.434 57 W N 1.883 123.287 121.300 0.174 0.000 2.352 57 W HA -0.209 4.451 4.660 0.000 0.000 0.322 57 W C 2.045 178.635 176.519 0.118 0.000 1.208 57 W CA 1.626 59.055 57.345 0.140 0.000 1.286 57 W CB -0.532 28.988 29.460 0.100 0.000 1.167 57 W HN 0.270 nan 8.180 nan 0.000 0.469 58 D N 0.676 121.082 120.400 0.010 0.000 2.157 58 D HA -0.270 4.370 4.640 0.000 0.000 0.191 58 D C 2.244 178.479 176.300 -0.108 0.000 1.004 58 D CA 2.305 56.232 54.000 -0.121 0.000 0.854 58 D CB -0.539 40.274 40.800 0.022 0.000 0.936 58 D HN -0.048 nan 8.370 nan 0.000 0.446 59 L N -0.039 121.187 121.223 0.004 0.000 2.131 59 L HA -0.085 4.255 4.340 0.000 0.000 0.210 59 L C 2.243 179.063 176.870 -0.082 0.000 1.092 59 L CA 1.170 56.007 54.840 -0.005 0.000 0.759 59 L CB -0.842 41.257 42.059 0.066 0.000 0.903 59 L HN 0.374 nan 8.230 nan 0.000 0.435 60 M N -1.597 117.938 119.600 -0.108 0.000 2.492 60 M HA -0.106 4.374 4.480 0.000 0.000 0.262 60 M C 1.994 178.155 176.300 -0.232 0.000 1.090 60 M CA 0.931 56.121 55.300 -0.184 0.000 1.110 60 M CB 0.083 32.639 32.600 -0.073 0.000 1.407 60 M HN 0.236 nan 8.290 nan 0.000 0.470 61 L N -0.811 120.212 121.223 -0.333 0.000 2.185 61 L HA -0.076 4.264 4.340 0.000 0.000 0.198 61 L C 2.226 178.990 176.870 -0.177 0.000 1.079 61 L CA 0.797 55.445 54.840 -0.320 0.000 0.780 61 L CB -0.790 40.986 42.059 -0.473 0.000 0.955 61 L HN 0.175 nan 8.230 nan 0.000 0.462 62 Q N 0.075 119.791 119.800 -0.139 0.000 2.197 62 Q HA -0.220 4.120 4.340 0.000 0.000 0.211 62 Q C 2.037 177.993 176.000 -0.074 0.000 0.993 62 Q CA 2.660 58.413 55.803 -0.084 0.000 0.883 62 Q CB -0.524 28.180 28.738 -0.056 0.000 0.916 62 Q HN 0.469 nan 8.270 nan 0.000 0.418 63 T N -0.109 114.389 114.554 -0.094 0.000 2.777 63 T HA -0.090 4.260 4.350 0.000 0.000 0.266 63 T C 1.560 176.216 174.700 -0.074 0.000 1.040 63 T CA 0.828 62.872 62.100 -0.093 0.000 1.141 63 T CB -0.068 68.719 68.868 -0.134 0.000 0.868 63 T HN 0.097 nan 8.240 nan 0.000 0.444 64 R N 0.750 121.204 120.500 -0.076 0.000 2.346 64 R HA 0.214 4.554 4.340 0.000 0.000 0.199 64 R C 1.486 177.783 176.300 -0.006 0.000 1.015 64 R CA 0.235 56.322 56.100 -0.021 0.000 1.058 64 R CB -0.623 29.681 30.300 0.008 0.000 0.921 64 R HN 0.498 nan 8.270 nan 0.000 0.475 65 I N -0.835 119.721 120.570 -0.024 0.000 2.900 65 I HA -0.105 4.065 4.170 0.000 0.000 0.251 65 I C 1.137 177.247 176.117 -0.011 0.000 1.102 65 I CA 0.512 61.805 61.300 -0.012 0.000 1.457 65 I CB -0.175 37.811 38.000 -0.023 0.000 1.285 65 I HN 0.100 nan 8.210 nan 0.000 0.459 66 N N 1.339 120.025 118.700 -0.024 0.000 2.588 66 N HA -0.117 4.623 4.740 0.000 0.000 0.190 66 N C 1.624 177.116 175.510 -0.030 0.000 1.094 66 N CA 0.767 53.801 53.050 -0.028 0.000 0.921 66 N CB -0.082 38.385 38.487 -0.033 0.000 0.959 66 N HN 0.331 nan 8.380 nan 0.000 0.448 67 L N -0.317 120.897 121.223 -0.015 0.000 2.145 67 L HA 0.026 4.366 4.340 0.000 0.000 0.201 67 L C 2.219 179.057 176.870 -0.053 0.000 1.075 67 L CA 0.720 55.557 54.840 -0.006 0.000 0.773 67 L CB -0.245 41.866 42.059 0.086 0.000 0.936 67 L HN 0.081 nan 8.230 nan 0.000 0.451 68 S N -0.429 115.271 115.700 -0.001 0.000 2.383 68 S HA -0.085 4.385 4.470 0.000 0.000 0.227 68 S C 1.984 176.558 174.600 -0.044 0.000 1.026 68 S CA 0.744 58.932 58.200 -0.020 0.000 0.981 68 S CB -0.191 63.038 63.200 0.048 0.000 0.818 68 S HN 0.265 nan 8.310 nan 0.000 0.472 69 R N 1.242 121.724 120.500 -0.031 0.000 2.211 69 R HA -0.030 4.310 4.340 0.000 0.000 0.240 69 R C 2.062 178.332 176.300 -0.050 0.000 1.144 69 R CA 1.184 57.266 56.100 -0.030 0.000 0.992 69 R CB -0.654 29.631 30.300 -0.024 0.000 0.869 69 R HN 0.365 nan 8.270 nan 0.000 0.462 70 S N 0.157 115.806 115.700 -0.084 0.000 2.452 70 S HA 0.109 4.579 4.470 0.000 0.000 0.225 70 S C 2.058 176.572 174.600 -0.144 0.000 1.057 70 S CA 0.481 58.620 58.200 -0.102 0.000 0.949 70 S CB 0.010 63.144 63.200 -0.111 0.000 0.836 70 S HN 0.398 nan 8.310 nan 0.000 0.518 71 A N 2.244 124.915 122.820 -0.247 0.000 1.873 71 A HA -0.058 4.262 4.320 0.000 0.000 0.218 71 A C 2.346 179.865 177.584 -0.108 0.000 1.193 71 A CA 2.078 53.924 52.037 -0.319 0.000 0.629 71 A CB -1.292 17.371 19.000 -0.561 0.000 0.826 71 A HN 0.539 nan 8.150 nan 0.000 0.447 72 A N -1.131 121.663 122.820 -0.042 0.000 1.969 72 A HA -0.049 4.271 4.320 0.000 0.000 0.218 72 A C 1.988 179.566 177.584 -0.011 0.000 1.169 72 A CA 1.534 53.576 52.037 0.008 0.000 0.635 72 A CB -0.274 18.741 19.000 0.026 0.000 0.810 72 A HN 0.393 nan 8.150 nan 0.000 0.445 73 R N -1.092 119.389 120.500 -0.031 0.000 2.823 73 R HA 0.278 4.618 4.340 0.000 0.000 0.250 73 R C -0.225 176.057 176.300 -0.031 0.000 1.332 73 R CA 0.044 56.129 56.100 -0.025 0.000 1.259 73 R CB -0.462 29.821 30.300 -0.028 0.000 1.225 73 R HN 0.327 nan 8.270 nan 0.000 0.545 74 M N 0.543 120.123 119.600 -0.034 0.000 3.590 74 M HA 0.258 4.738 4.480 0.000 0.000 0.214 74 M C -0.506 175.789 176.300 -0.009 0.000 1.306 74 M CA 0.300 55.584 55.300 -0.027 0.000 1.479 74 M CB 0.377 32.956 32.600 -0.036 0.000 1.083 74 M HN 0.049 nan 8.290 nan 0.000 0.617 75 M N 0.796 120.392 119.600 -0.007 0.000 2.197 75 M HA 0.273 4.753 4.480 0.000 0.000 0.305 75 M C 0.802 177.101 176.300 -0.001 0.000 1.162 75 M CA -0.575 54.725 55.300 -0.001 0.000 1.099 75 M CB 0.906 33.505 32.600 -0.002 0.000 1.430 75 M HN 0.433 nan 8.290 nan 0.000 0.481 76 M N 0.157 119.758 119.600 0.001 0.000 3.588 76 M HA 0.108 4.588 4.480 0.000 0.000 0.197 76 M C -0.347 175.952 176.300 -0.001 0.000 1.623 76 M CA 0.839 56.139 55.300 -0.000 0.000 1.718 76 M CB -0.812 31.788 32.600 0.000 0.000 1.187 76 M HN 0.470 nan 8.290 nan 0.000 0.541 77 D N 0.998 121.396 120.400 -0.002 0.000 2.829 77 D HA 0.222 4.862 4.640 0.000 0.000 0.250 77 D C 1.351 177.648 176.300 -0.004 0.000 1.304 77 D CA 1.122 55.120 54.000 -0.003 0.000 1.197 77 D CB 0.629 41.426 40.800 -0.004 0.000 1.501 77 D HN 0.457 nan 8.370 nan 0.000 0.424 78 A N 0.425 123.243 122.820 -0.005 0.000 4.542 78 A HA -0.363 3.957 4.320 0.000 0.000 0.261 78 A C 1.875 179.456 177.584 -0.005 0.000 0.766 78 A CA 2.927 54.961 52.037 -0.005 0.000 1.062 78 A CB -2.429 16.569 19.000 -0.003 0.000 1.038 78 A HN 0.509 nan 8.150 nan 0.000 0.714 79 S N -0.140 115.558 115.700 -0.004 0.000 2.348 79 S HA -0.143 4.327 4.470 0.000 0.000 0.221 79 S C 0.846 175.443 174.600 -0.005 0.000 1.033 79 S CA 1.176 59.374 58.200 -0.004 0.000 1.010 79 S CB -0.684 62.514 63.200 -0.003 0.000 0.891 79 S HN 1.019 nan 8.310 nan 0.000 0.442 80 N N 2.317 121.013 118.700 -0.005 0.000 2.454 80 N HA 0.080 4.820 4.740 0.000 0.000 0.285 80 N C -0.500 175.006 175.510 -0.007 0.000 1.233 80 N CA -0.114 52.932 53.050 -0.006 0.000 1.036 80 N CB -0.053 38.429 38.487 -0.007 0.000 1.423 80 N HN 0.240 nan 8.380 nan 0.000 0.495 81 Q N 2.269 122.065 119.800 -0.006 0.000 2.409 81 Q HA 0.113 4.453 4.340 0.000 0.000 0.240 81 Q C -1.161 174.835 176.000 -0.008 0.000 1.226 81 Q CA 0.404 56.203 55.803 -0.006 0.000 0.895 81 Q CB 0.209 28.944 28.738 -0.005 0.000 1.491 81 Q HN 0.418 nan 8.270 nan 0.000 0.509 82 Q N 1.963 121.757 119.800 -0.009 0.000 3.147 82 Q HA 0.235 4.575 4.340 0.000 0.000 0.224 82 Q C -1.098 174.894 176.000 -0.013 0.000 0.901 82 Q CA -0.153 55.643 55.803 -0.012 0.000 0.729 82 Q CB 1.368 30.098 28.738 -0.014 0.000 1.363 82 Q HN 0.428 nan 8.270 nan 0.000 0.467 83 S N 1.263 116.957 115.700 -0.010 0.000 2.503 83 S HA 0.199 4.669 4.470 0.000 0.000 0.317 83 S C 1.026 175.619 174.600 -0.012 0.000 1.162 83 S CA 0.643 58.837 58.200 -0.009 0.000 1.124 83 S CB 0.056 63.253 63.200 -0.005 0.000 1.207 83 S HN 0.774 nan 8.310 nan 0.000 0.538 84 S N 2.329 118.018 115.700 -0.018 0.000 2.260 84 S HA -0.335 4.135 4.470 0.000 0.000 0.243 84 S C 0.995 175.579 174.600 -0.028 0.000 1.065 84 S CA 0.419 58.603 58.200 -0.026 0.000 2.199 84 S CB -2.167 61.023 63.200 -0.016 0.000 1.307 84 S HN 1.937 nan 8.310 nan 0.000 0.497 85 A N 3.875 126.684 122.820 -0.019 0.000 2.627 85 A HA 0.215 4.535 4.320 0.000 0.000 0.227 85 A C 1.385 178.957 177.584 -0.021 0.000 1.068 85 A CA 1.689 53.716 52.037 -0.017 0.000 0.825 85 A CB -0.198 18.794 19.000 -0.012 0.000 0.938 85 A HN 1.470 nan 8.150 nan 0.000 0.488 86 K N 1.778 122.166 120.400 -0.020 0.000 2.148 86 K HA -0.256 4.064 4.320 0.000 0.000 0.213 86 K C 1.438 178.026 176.600 -0.020 0.000 1.050 86 K CA 2.497 58.771 56.287 -0.021 0.000 0.932 86 K CB -1.826 30.663 32.500 -0.018 0.000 0.717 86 K HN 0.737 nan 8.250 nan 0.000 0.462 87 T N -0.311 114.233 114.554 -0.016 0.000 2.996 87 T HA -0.304 4.046 4.350 0.000 0.000 0.248 87 T C 0.885 175.577 174.700 -0.014 0.000 1.016 87 T CA 2.436 64.528 62.100 -0.014 0.000 1.171 87 T CB -0.345 68.515 68.868 -0.013 0.000 0.811 87 T HN 0.621 nan 8.240 nan 0.000 0.502 88 D N -2.466 117.924 120.400 -0.017 0.000 2.690 88 D HA 0.243 4.883 4.640 0.000 0.000 0.235 88 D C 1.392 177.680 176.300 -0.020 0.000 1.327 88 D CA -0.122 53.868 54.000 -0.016 0.000 1.264 88 D CB -0.386 40.406 40.800 -0.014 0.000 1.574 88 D HN 0.150 nan 8.370 nan 0.000 0.421 89 L N 1.005 122.213 121.223 -0.025 0.000 2.270 89 L HA 0.228 4.568 4.340 0.000 0.000 0.210 89 L C 2.119 178.969 176.870 -0.033 0.000 1.104 89 L CA 0.747 55.570 54.840 -0.028 0.000 0.804 89 L CB -0.354 41.687 42.059 -0.031 0.000 0.937 89 L HN 0.084 nan 8.230 nan 0.000 0.450 90 L N -0.648 120.554 121.223 -0.035 0.000 2.362 90 L HA -0.168 4.172 4.340 0.000 0.000 0.219 90 L C 2.434 179.286 176.870 -0.031 0.000 1.134 90 L CA 0.636 55.455 54.840 -0.035 0.000 0.807 90 L CB -0.186 41.853 42.059 -0.033 0.000 0.927 90 L HN 0.462 nan 8.230 nan 0.000 0.447 91 Q N -0.190 119.594 119.800 -0.026 0.000 2.050 91 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 91 Q C 1.626 177.611 176.000 -0.025 0.000 0.980 91 Q CA 1.781 57.570 55.803 -0.023 0.000 0.840 91 Q CB -0.390 28.337 28.738 -0.018 0.000 0.898 91 Q HN 0.669 nan 8.270 nan 0.000 0.424 92 N N 0.814 119.500 118.700 -0.024 0.000 2.244 92 N HA -0.073 4.667 4.740 0.000 0.000 0.183 92 N C 1.510 177.000 175.510 -0.032 0.000 1.016 92 N CA 0.748 53.783 53.050 -0.025 0.000 0.866 92 N CB -0.014 38.460 38.487 -0.021 0.000 0.980 92 N HN 0.190 nan 8.380 nan 0.000 0.430 93 A N 0.706 123.503 122.820 -0.039 0.000 2.275 93 A HA 0.086 4.406 4.320 0.000 0.000 0.212 93 A C 1.714 179.263 177.584 -0.059 0.000 1.201 93 A CA 0.311 52.318 52.037 -0.050 0.000 0.843 93 A CB 0.170 19.141 19.000 -0.047 0.000 0.873 93 A HN 0.148 nan 8.150 nan 0.000 0.492 94 K N -1.168 119.201 120.400 -0.051 0.000 2.168 94 K HA 0.032 4.352 4.320 0.000 0.000 0.201 94 K C 1.738 178.308 176.600 -0.050 0.000 1.049 94 K CA 1.302 57.556 56.287 -0.055 0.000 0.974 94 K CB -0.245 32.227 32.500 -0.046 0.000 0.792 94 K HN 0.252 nan 8.250 nan 0.000 0.463 95 T N 1.033 115.563 114.554 -0.039 0.000 2.737 95 T HA -0.129 4.221 4.350 0.000 0.000 0.265 95 T C 2.020 176.698 174.700 -0.037 0.000 1.038 95 T CA 1.661 63.742 62.100 -0.032 0.000 1.144 95 T CB -0.280 68.576 68.868 -0.021 0.000 0.866 95 T HN 0.192 nan 8.240 nan 0.000 0.434 96 T N 1.537 116.069 114.554 -0.037 0.000 2.915 96 T HA 0.020 4.370 4.350 0.000 0.000 0.269 96 T C 1.798 176.464 174.700 -0.056 0.000 1.071 96 T CA 0.555 62.634 62.100 -0.035 0.000 1.132 96 T CB -0.290 68.560 68.868 -0.030 0.000 0.878 96 T HN 0.129 nan 8.240 nan 0.000 0.479 97 L N 1.257 122.437 121.223 -0.073 0.000 2.023 97 L HA 0.274 4.614 4.340 0.000 0.000 0.205 97 L C 2.644 179.465 176.870 -0.081 0.000 1.073 97 L CA 1.972 56.759 54.840 -0.089 0.000 0.745 97 L CB -1.062 40.933 42.059 -0.106 0.000 0.900 97 L HN 0.169 nan 8.230 nan 0.000 0.435 98 A N -0.856 121.922 122.820 -0.070 0.000 2.042 98 A HA -0.315 4.005 4.320 0.000 0.000 0.222 98 A C 2.141 179.663 177.584 -0.104 0.000 1.167 98 A CA 2.234 54.233 52.037 -0.063 0.000 0.649 98 A CB -0.650 18.322 19.000 -0.047 0.000 0.809 98 A HN 0.747 nan 8.150 nan 0.000 0.457 99 Q N -0.919 118.795 119.800 -0.144 0.000 2.096 99 Q HA 0.025 4.365 4.340 0.000 0.000 0.197 99 Q C 2.537 178.124 176.000 -0.689 0.000 0.964 99 Q CA 1.004 56.622 55.803 -0.308 0.000 0.838 99 Q CB -0.405 28.249 28.738 -0.141 0.000 0.906 99 Q HN 0.665 nan 8.270 nan 0.000 0.444 100 A N 1.862 124.482 122.820 -0.334 0.000 1.869 100 A HA -0.260 4.060 4.320 0.000 0.000 0.218 100 A C 2.399 179.958 177.584 -0.041 0.000 1.203 100 A CA 2.123 54.077 52.037 -0.138 0.000 0.638 100 A CB -1.147 17.886 19.000 0.055 0.000 0.831 100 A HN 0.418 nan 8.150 nan 0.000 0.450 101 A N -0.568 122.269 122.820 0.029 0.000 1.940 101 A HA 0.101 4.421 4.320 0.000 0.000 0.219 101 A C 2.492 180.093 177.584 0.028 0.000 1.176 101 A CA 2.404 54.504 52.037 0.105 0.000 0.631 101 A CB -0.995 18.049 19.000 0.074 0.000 0.814 101 A HN 1.197 nan 8.150 nan 0.000 0.446 102 A N -0.638 122.146 122.820 -0.059 0.000 1.898 102 A HA -0.119 4.201 4.320 0.000 0.000 0.216 102 A C 1.863 179.477 177.584 0.050 0.000 1.181 102 A CA 1.550 53.573 52.037 -0.024 0.000 0.620 102 A CB -0.947 18.033 19.000 -0.033 0.000 0.819 102 A HN 0.769 nan 8.150 nan 0.000 0.442 103 H N -3.232 115.894 119.070 0.094 0.000 2.321 103 H HA -0.165 4.391 4.556 0.000 0.000 0.300 103 H C 2.013 177.412 175.328 0.119 0.000 1.087 103 H CA 1.587 57.693 56.048 0.097 0.000 1.319 103 H CB -0.253 29.577 29.762 0.113 0.000 1.379 103 H HN 0.588 nan 8.280 nan 0.000 0.501 104 Y N 1.618 121.960 120.300 0.069 0.000 2.315 104 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 104 Y C 2.493 178.357 175.900 -0.061 0.000 1.154 104 Y CA 0.797 58.876 58.100 -0.036 0.000 1.229 104 Y CB -0.362 37.808 38.460 -0.483 0.000 0.980 104 Y HN 0.216 nan 8.280 nan 0.000 0.540 105 A N -0.038 122.762 122.820 -0.033 0.000 2.015 105 A HA -0.163 4.157 4.320 0.000 0.000 0.219 105 A C 1.904 179.401 177.584 -0.144 0.000 1.163 105 A CA 1.559 53.530 52.037 -0.111 0.000 0.646 105 A CB -0.560 18.425 19.000 -0.025 0.000 0.806 105 A HN 0.613 nan 8.150 nan 0.000 0.448 106 N N -1.630 117.034 118.700 -0.059 0.000 2.461 106 N HA 0.015 4.755 4.740 0.000 0.000 0.188 106 N C 0.922 176.420 175.510 -0.020 0.000 1.134 106 N CA 0.928 53.962 53.050 -0.027 0.000 0.878 106 N CB 0.102 38.607 38.487 0.031 0.000 0.972 106 N HN 0.657 nan 8.380 nan 0.000 0.456 107 F N 2.075 121.884 119.950 -0.233 0.000 2.619 107 F HA 0.214 4.741 4.527 0.000 0.000 0.281 107 F C 1.824 177.390 175.800 -0.389 0.000 1.065 107 F CA 0.243 58.077 58.000 -0.276 0.000 1.304 107 F CB 0.060 38.882 39.000 -0.297 0.000 1.059 107 F HN -0.211 nan 8.300 nan 0.000 0.648 108 K N -0.434 119.302 120.400 -1.107 0.000 2.393 108 K HA 0.180 4.500 4.320 0.000 0.000 0.193 108 K C 0.252 176.554 176.600 -0.497 0.000 1.026 108 K CA 0.915 56.587 56.287 -1.025 0.000 1.064 108 K CB -0.419 31.479 32.500 -1.003 0.000 0.833 108 K HN 0.063 nan 8.250 nan 0.000 0.521 109 N N 0.524 119.022 118.700 -0.336 0.000 2.276 109 N HA 0.171 4.911 4.740 0.000 0.000 0.212 109 N C -0.933 174.475 175.510 -0.169 0.000 1.127 109 N CA 0.043 52.974 53.050 -0.198 0.000 0.834 109 N CB 0.433 38.842 38.487 -0.130 0.000 1.014 109 N HN 0.284 nan 8.380 nan 0.000 0.491 110 M N 0.635 120.106 119.600 -0.214 0.000 2.436 110 M HA 0.280 4.760 4.480 0.000 0.000 0.331 110 M C -0.406 175.817 176.300 -0.128 0.000 1.135 110 M CA -0.709 54.513 55.300 -0.130 0.000 0.987 110 M CB 1.121 33.673 32.600 -0.079 0.000 1.687 110 M HN 0.084 nan 8.290 nan 0.000 0.445 111 T N 1.966 116.483 114.554 -0.063 0.000 2.919 111 T HA 0.349 4.699 4.350 0.000 0.000 0.302 111 T C -2.419 172.278 174.700 -0.005 0.000 1.031 111 T CA -1.253 60.822 62.100 -0.042 0.000 1.127 111 T CB -0.062 68.792 68.868 -0.023 0.000 0.952 111 T HN 0.486 nan 8.240 nan 0.000 0.540 112 P HA 0.237 nan 4.420 nan 0.000 0.273 112 P C -0.322 176.998 177.300 0.032 0.000 1.428 112 P CA -0.420 62.701 63.100 0.036 0.000 0.995 112 P CB 0.103 31.813 31.700 0.017 0.000 1.286 113 L N 6.212 127.458 121.223 0.038 0.000 2.530 113 L HA 0.066 4.406 4.340 0.000 0.000 0.273 113 L C -0.992 175.885 176.870 0.012 0.000 1.141 113 L CA -1.524 53.327 54.840 0.018 0.000 0.905 113 L CB 0.292 42.358 42.059 0.011 0.000 1.202 113 L HN 0.111 nan 8.230 nan 0.000 0.473 114 P HA -0.226 nan 4.420 nan 0.000 0.216 114 P C 1.490 178.797 177.300 0.012 0.000 1.150 114 P CA 1.400 64.505 63.100 0.009 0.000 0.843 114 P CB 0.275 31.977 31.700 0.003 0.000 0.787 115 A N -0.827 121.994 122.820 0.003 0.000 2.093 115 A HA -0.201 4.119 4.320 0.000 0.000 0.222 115 A C 1.752 179.339 177.584 0.006 0.000 1.162 115 A CA 1.612 53.647 52.037 -0.003 0.000 0.655 115 A CB -1.216 17.772 19.000 -0.019 0.000 0.805 115 A HN 0.108 nan 8.150 nan 0.000 0.461 116 M N -0.719 118.896 119.600 0.025 0.000 2.568 116 M HA 0.216 4.696 4.480 0.000 0.000 0.226 116 M C 1.931 178.301 176.300 0.117 0.000 1.148 116 M CA 0.486 55.831 55.300 0.076 0.000 1.007 116 M CB -1.552 31.117 32.600 0.115 0.000 1.651 116 M HN 0.459 nan 8.290 nan 0.000 0.488 117 A N 1.955 124.817 122.820 0.069 0.000 1.824 117 A HA -0.151 4.169 4.320 0.000 0.000 0.215 117 A C 1.433 179.061 177.584 0.073 0.000 1.209 117 A CA 1.346 53.418 52.037 0.059 0.000 0.614 117 A CB -0.755 18.265 19.000 0.034 0.000 0.852 117 A HN 0.646 nan 8.150 nan 0.000 0.447 118 E N -0.287 119.952 120.200 0.064 0.000 2.773 118 E HA 0.502 4.852 4.350 0.000 0.000 0.302 118 E C 0.311 176.974 176.600 0.105 0.000 1.574 118 E CA 0.250 56.692 56.400 0.071 0.000 1.775 118 E CB -0.104 29.624 29.700 0.047 0.000 1.413 118 E HN 0.454 nan 8.360 nan 0.000 0.471 119 A N 0.648 123.570 122.820 0.169 0.000 1.728 119 A HA 0.094 4.414 4.320 0.000 0.000 0.202 119 A C 1.972 179.759 177.584 0.339 0.000 1.758 119 A CA 0.213 52.423 52.037 0.287 0.000 1.146 119 A CB -0.120 19.080 19.000 0.333 0.000 1.056 119 A HN 0.219 nan 8.150 nan 0.000 0.539 120 S N 1.118 117.023 115.700 0.341 0.000 2.359 120 S HA -0.090 4.380 4.470 0.000 0.000 0.224 120 S C 2.112 176.799 174.600 0.144 0.000 1.035 120 S CA 1.599 59.942 58.200 0.238 0.000 1.018 120 S CB -0.482 62.813 63.200 0.157 0.000 0.876 120 S HN 0.973 nan 8.310 nan 0.000 0.448 121 A N 1.360 124.248 122.820 0.112 0.000 2.178 121 A HA -0.095 4.225 4.320 0.000 0.000 0.218 121 A C 1.880 179.517 177.584 0.088 0.000 1.157 121 A CA 1.170 53.255 52.037 0.079 0.000 0.689 121 A CB -0.539 18.496 19.000 0.059 0.000 0.787 121 A HN 0.587 nan 8.150 nan 0.000 0.465 122 N N -0.632 118.131 118.700 0.106 0.000 2.420 122 N HA -0.052 4.688 4.740 0.000 0.000 0.185 122 N C 1.524 177.095 175.510 0.100 0.000 1.033 122 N CA 1.028 54.131 53.050 0.089 0.000 0.879 122 N CB 0.241 38.777 38.487 0.082 0.000 1.071 122 N HN 0.159 nan 8.380 nan 0.000 0.437 123 V N 1.661 121.649 119.914 0.123 0.000 2.568 123 V HA -0.209 3.911 4.120 0.000 0.000 0.253 123 V C 1.740 177.972 176.094 0.231 0.000 1.072 123 V CA 1.826 64.212 62.300 0.144 0.000 1.084 123 V CB -0.574 31.317 31.823 0.113 0.000 0.676 123 V HN 0.338 nan 8.190 nan 0.000 0.469 124 D N -0.258 120.286 120.400 0.240 0.000 2.097 124 D HA -0.193 4.447 4.640 0.000 0.000 0.197 124 D C 2.234 178.621 176.300 0.146 0.000 0.984 124 D CA 1.460 55.610 54.000 0.249 0.000 0.826 124 D CB -0.061 40.852 40.800 0.188 0.000 0.973 124 D HN 0.500 nan 8.370 nan 0.000 0.460 125 E N -0.404 119.860 120.200 0.106 0.000 2.118 125 E HA -0.209 4.141 4.350 0.000 0.000 0.195 125 E C 1.808 178.444 176.600 0.060 0.000 0.992 125 E CA 0.931 57.373 56.400 0.071 0.000 0.804 125 E CB 0.207 29.939 29.700 0.053 0.000 0.741 125 E HN 0.079 nan 8.360 nan 0.000 0.458 126 K N -0.071 120.368 120.400 0.066 0.000 2.057 126 K HA -0.192 4.128 4.320 0.000 0.000 0.207 126 K C 2.057 178.685 176.600 0.047 0.000 1.049 126 K CA 1.160 57.476 56.287 0.048 0.000 0.931 126 K CB -0.716 31.803 32.500 0.033 0.000 0.714 126 K HN 0.324 nan 8.250 nan 0.000 0.440 127 Y N 2.270 122.539 120.300 -0.050 0.000 2.352 127 Y HA -0.140 4.410 4.550 0.000 0.000 0.292 127 Y C 1.817 177.640 175.900 -0.128 0.000 1.136 127 Y CA 1.427 59.437 58.100 -0.150 0.000 1.227 127 Y CB 0.117 38.242 38.460 -0.559 0.000 0.991 127 Y HN 0.143 nan 8.280 nan 0.000 0.545 128 Q N -0.126 119.674 119.800 0.000 0.000 2.425 128 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 128 Q C 2.038 178.015 176.000 -0.039 0.000 0.933 128 Q CA 0.517 56.313 55.803 -0.012 0.000 0.939 128 Q CB 0.183 28.955 28.738 0.057 0.000 1.044 128 Q HN 0.618 nan 8.270 nan 0.000 0.513 129 R N -1.017 119.469 120.500 -0.024 0.000 2.087 129 R HA -0.061 4.279 4.340 0.000 0.000 0.216 129 R C 1.403 177.721 176.300 0.029 0.000 1.114 129 R CA 0.828 56.932 56.100 0.006 0.000 1.002 129 R CB -0.396 29.919 30.300 0.026 0.000 0.903 129 R HN 0.114 nan 8.270 nan 0.000 0.445 130 Y N 1.463 121.666 120.300 -0.161 0.000 2.510 130 Y HA 0.155 4.705 4.550 0.000 0.000 0.273 130 Y C 2.263 178.004 175.900 -0.264 0.000 1.119 130 Y CA 0.290 58.289 58.100 -0.169 0.000 1.286 130 Y CB 0.215 38.608 38.460 -0.111 0.000 1.061 130 Y HN 0.124 nan 8.280 nan 0.000 0.542 131 Q N 0.107 119.641 119.800 -0.444 0.000 2.079 131 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 131 Q C 2.270 178.085 176.000 -0.309 0.000 0.974 131 Q CA 1.488 56.986 55.803 -0.508 0.000 0.840 131 Q CB -0.126 28.288 28.738 -0.541 0.000 0.898 131 Q HN 0.518 nan 8.270 nan 0.000 0.430 132 A N 0.688 123.383 122.820 -0.209 0.000 1.898 132 A HA -0.073 4.247 4.320 0.000 0.000 0.216 132 A C 2.288 179.769 177.584 -0.171 0.000 1.181 132 A CA 1.798 53.743 52.037 -0.154 0.000 0.620 132 A CB -0.770 18.174 19.000 -0.095 0.000 0.819 132 A HN 0.456 nan 8.150 nan 0.000 0.442 133 A N -0.253 122.482 122.820 -0.142 0.000 1.972 133 A HA -0.041 4.279 4.320 0.000 0.000 0.219 133 A C 2.123 179.585 177.584 -0.204 0.000 1.169 133 A CA 1.498 53.465 52.037 -0.117 0.000 0.635 133 A CB -0.485 18.520 19.000 0.008 0.000 0.810 133 A HN 0.465 nan 8.150 nan 0.000 0.446 134 L N -1.111 119.946 121.223 -0.277 0.000 2.044 134 L HA -0.119 4.221 4.340 0.000 0.000 0.205 134 L C 2.986 179.702 176.870 -0.255 0.000 1.075 134 L CA 1.314 55.983 54.840 -0.285 0.000 0.747 134 L CB -1.040 40.799 42.059 -0.366 0.000 0.903 134 L HN 0.439 nan 8.230 nan 0.000 0.435 135 A N -0.130 122.542 122.820 -0.247 0.000 2.178 135 A HA -0.180 4.140 4.320 0.000 0.000 0.218 135 A C 2.039 179.451 177.584 -0.287 0.000 1.157 135 A CA 1.320 53.226 52.037 -0.219 0.000 0.689 135 A CB -0.379 18.516 19.000 -0.175 0.000 0.787 135 A HN 0.510 nan 8.150 nan 0.000 0.465 136 E N -0.447 119.501 120.200 -0.420 0.000 2.190 136 E HA 0.077 4.427 4.350 0.000 0.000 0.191 136 E C 1.523 177.435 176.600 -1.147 0.000 0.978 136 E CA 0.269 56.207 56.400 -0.769 0.000 0.839 136 E CB -0.085 29.118 29.700 -0.828 0.000 0.787 136 E HN 0.596 nan 8.360 nan 0.000 0.473 137 L N 1.420 122.275 121.223 -0.614 0.000 2.395 137 L HA -0.012 4.328 4.340 0.000 0.000 0.218 137 L C 2.515 179.362 176.870 -0.037 0.000 1.130 137 L CA 0.592 55.319 54.840 -0.189 0.000 0.826 137 L CB -0.670 41.389 42.059 -0.001 0.000 0.941 137 L HN 0.252 nan 8.230 nan 0.000 0.451 138 I N -3.080 117.403 120.570 -0.145 0.000 2.233 138 I HA -0.193 3.977 4.170 0.000 0.000 0.243 138 I C 2.559 178.645 176.117 -0.051 0.000 1.093 138 I CA 1.078 62.334 61.300 -0.073 0.000 1.380 138 I CB -0.550 37.396 38.000 -0.091 0.000 1.067 138 I HN 0.166 nan 8.210 nan 0.000 0.413 139 Q N 0.714 120.437 119.800 -0.127 0.000 2.124 139 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 139 Q C 2.213 178.299 176.000 0.143 0.000 0.977 139 Q CA 1.796 57.581 55.803 -0.030 0.000 0.850 139 Q CB -0.122 28.562 28.738 -0.089 0.000 0.901 139 Q HN 0.529 nan 8.270 nan 0.000 0.429 140 F N 0.356 120.325 119.950 0.032 0.000 2.014 140 F HA -0.213 4.314 4.527 0.000 0.000 0.295 140 F C 2.195 178.013 175.800 0.029 0.000 1.145 140 F CA 0.702 58.738 58.000 0.060 0.000 1.178 140 F CB -1.264 37.819 39.000 0.138 0.000 0.972 140 F HN 0.077 nan 8.300 nan 0.000 0.476 141 L N 0.594 121.935 121.223 0.196 0.000 2.551 141 L HA -0.097 4.243 4.340 0.000 0.000 0.228 141 L C 1.594 178.467 176.870 0.006 0.000 1.153 141 L CA 1.226 56.083 54.840 0.029 0.000 0.851 141 L CB -1.497 40.521 42.059 -0.067 0.000 0.959 141 L HN 0.238 nan 8.230 nan 0.000 0.451 142 D N -2.963 117.450 120.400 0.021 0.000 2.301 142 D HA -0.050 4.590 4.640 0.000 0.000 0.206 142 D C 1.027 177.337 176.300 0.018 0.000 0.979 142 D CA 0.329 54.332 54.000 0.006 0.000 0.874 142 D CB -0.333 40.467 40.800 -0.000 0.000 0.968 142 D HN 0.038 nan 8.370 nan 0.000 0.510 143 N N -0.046 118.681 118.700 0.044 0.000 2.451 143 N HA 0.282 5.022 4.740 0.000 0.000 0.264 143 N C 1.248 176.786 175.510 0.047 0.000 1.167 143 N CA 0.514 53.592 53.050 0.047 0.000 0.898 143 N CB 0.671 39.196 38.487 0.062 0.000 1.176 143 N HN 0.340 nan 8.380 nan 0.000 0.507 144 G N 0.862 109.680 108.800 0.030 0.000 2.413 144 G HA2 -0.390 3.570 3.960 0.000 0.000 0.259 144 G HA3 -0.390 3.570 3.960 0.000 0.000 0.259 144 G C 0.751 175.661 174.900 0.018 0.000 1.003 144 G CA 0.193 45.301 45.100 0.014 0.000 0.629 144 G HN 0.481 nan 8.290 nan 0.000 0.548 145 N N 1.332 120.057 118.700 0.042 0.000 3.058 145 N HA 0.045 4.785 4.740 0.000 0.000 0.317 145 N C 2.125 177.627 175.510 -0.013 0.000 1.266 145 N CA 0.417 53.474 53.050 0.013 0.000 1.145 145 N CB -0.210 38.292 38.487 0.024 0.000 1.426 145 N HN 0.334 nan 8.380 nan 0.000 0.561 146 M N -0.177 119.433 119.600 0.017 0.000 2.192 146 M HA -0.216 4.264 4.480 0.000 0.000 0.259 146 M C 1.205 177.584 176.300 0.132 0.000 1.071 146 M CA 1.352 56.694 55.300 0.069 0.000 1.082 146 M CB -0.693 31.968 32.600 0.102 0.000 1.373 146 M HN 0.296 nan 8.290 nan 0.000 0.408 147 D N 0.102 120.526 120.400 0.041 0.000 2.117 147 D HA -0.087 4.553 4.640 0.000 0.000 0.197 147 D C 1.925 178.180 176.300 -0.076 0.000 0.987 147 D CA 1.743 55.754 54.000 0.019 0.000 0.829 147 D CB 0.027 40.817 40.800 -0.016 0.000 0.961 147 D HN 0.411 nan 8.370 nan 0.000 0.460 148 A N 0.420 123.083 122.820 -0.262 0.000 1.887 148 A HA -0.108 4.212 4.320 0.000 0.000 0.212 148 A C 2.067 179.303 177.584 -0.580 0.000 1.198 148 A CA 0.520 52.251 52.037 -0.510 0.000 0.628 148 A CB -1.043 17.378 19.000 -0.965 0.000 0.847 148 A HN 0.210 nan 8.150 nan 0.000 0.449 149 Y N 0.305 120.205 120.300 -0.666 0.000 2.108 149 Y HA -0.308 4.242 4.550 0.000 0.000 0.274 149 Y C 0.787 176.605 175.900 -0.137 0.000 1.229 149 Y CA 2.129 60.101 58.100 -0.214 0.000 1.129 149 Y CB -0.520 37.819 38.460 -0.200 0.000 0.946 149 Y HN 0.266 nan 8.280 nan 0.000 0.509 150 F N -0.350 119.621 119.950 0.034 0.000 2.954 150 F HA 0.354 4.881 4.527 0.000 0.000 0.300 150 F C 1.292 177.056 175.800 -0.059 0.000 1.206 150 F CA 0.213 58.208 58.000 -0.008 0.000 1.345 150 F CB -0.433 38.621 39.000 0.090 0.000 1.206 150 F HN 0.166 nan 8.300 nan 0.000 0.537 151 A N -0.373 122.452 122.820 0.008 0.000 1.944 151 A HA 0.069 4.389 4.320 0.000 0.000 0.207 151 A C 1.165 178.763 177.584 0.024 0.000 1.265 151 A CA -0.174 51.870 52.037 0.013 0.000 0.712 151 A CB -0.263 18.713 19.000 -0.039 0.000 0.915 151 A HN 0.433 nan 8.150 nan 0.000 0.470 152 Q N 0.863 120.677 119.800 0.024 0.000 2.352 152 Q HA 0.383 4.723 4.340 0.000 0.000 0.260 152 Q C -2.527 173.485 176.000 0.020 0.000 0.976 152 Q CA -1.531 54.291 55.803 0.031 0.000 0.881 152 Q CB -0.190 28.580 28.738 0.053 0.000 1.235 152 Q HN 0.081 nan 8.270 nan 0.000 0.419 153 P HA 0.085 nan 4.420 nan 0.000 0.256 153 P C -0.164 177.152 177.300 0.026 0.000 1.688 153 P CA -0.065 63.047 63.100 0.021 0.000 1.162 153 P CB 0.519 32.228 31.700 0.015 0.000 1.870 154 T N 0.615 115.184 114.554 0.026 0.000 2.720 154 T HA -0.237 4.113 4.350 0.000 0.000 0.268 154 T C 1.741 176.483 174.700 0.069 0.000 1.037 154 T CA 1.438 63.581 62.100 0.073 0.000 1.144 154 T CB -0.264 68.627 68.868 0.037 0.000 0.864 154 T HN 0.342 nan 8.240 nan 0.000 0.444 155 Q N 0.614 120.435 119.800 0.034 0.000 2.077 155 Q HA -0.086 4.254 4.340 0.000 0.000 0.206 155 Q C 2.462 178.440 176.000 -0.037 0.000 0.989 155 Q CA 2.013 57.819 55.803 0.005 0.000 0.853 155 Q CB -0.750 28.003 28.738 0.025 0.000 0.907 155 Q HN 0.565 nan 8.270 nan 0.000 0.418 156 G N -0.229 108.556 108.800 -0.025 0.000 2.402 156 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 156 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 156 G C 1.262 176.120 174.900 -0.071 0.000 1.162 156 G CA 0.765 45.843 45.100 -0.036 0.000 0.777 156 G HN 0.339 nan 8.290 nan 0.000 0.539 157 M N 0.127 119.686 119.600 -0.069 0.000 2.539 157 M HA 0.009 4.489 4.480 0.000 0.000 0.261 157 M C 2.407 178.468 176.300 -0.398 0.000 1.069 157 M CA 1.010 56.250 55.300 -0.101 0.000 1.081 157 M CB 0.121 32.751 32.600 0.051 0.000 1.412 157 M HN 0.409 nan 8.290 nan 0.000 0.482 158 Q N -0.255 119.227 119.800 -0.529 0.000 2.287 158 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 158 Q C 1.571 177.425 176.000 -0.243 0.000 0.946 158 Q CA 0.576 55.913 55.803 -0.776 0.000 0.868 158 Q CB 0.276 28.608 28.738 -0.676 0.000 0.967 158 Q HN 0.411 nan 8.270 nan 0.000 0.516 159 N N 1.242 119.864 118.700 -0.129 0.000 2.104 159 N HA -0.173 4.567 4.740 0.000 0.000 0.190 159 N C 1.660 177.119 175.510 -0.084 0.000 1.024 159 N CA 1.505 54.520 53.050 -0.058 0.000 0.853 159 N CB -0.393 38.073 38.487 -0.035 0.000 1.008 159 N HN 0.353 nan 8.380 nan 0.000 0.424 160 A N 1.478 124.241 122.820 -0.096 0.000 1.902 160 A HA -0.074 4.246 4.320 0.000 0.000 0.217 160 A C 2.322 179.840 177.584 -0.111 0.000 1.181 160 A CA 0.904 52.891 52.037 -0.083 0.000 0.623 160 A CB -0.763 18.198 19.000 -0.065 0.000 0.818 160 A HN 0.285 nan 8.150 nan 0.000 0.443 161 L N -0.696 120.435 121.223 -0.154 0.000 2.093 161 L HA -0.078 4.262 4.340 0.000 0.000 0.208 161 L C 2.554 179.229 176.870 -0.326 0.000 1.085 161 L CA 1.316 56.053 54.840 -0.172 0.000 0.755 161 L CB -0.708 41.286 42.059 -0.110 0.000 0.904 161 L HN 0.472 nan 8.230 nan 0.000 0.435 162 G N -0.507 108.067 108.800 -0.377 0.000 2.442 162 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 162 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 162 G C 1.303 176.044 174.900 -0.265 0.000 1.141 162 G CA 0.850 45.681 45.100 -0.448 0.000 0.763 162 G HN 0.455 nan 8.290 nan 0.000 0.554 163 E N 0.434 120.539 120.200 -0.158 0.000 2.015 163 E HA 0.036 4.386 4.350 0.000 0.000 0.191 163 E C 3.003 179.550 176.600 -0.088 0.000 0.991 163 E CA 0.796 57.139 56.400 -0.096 0.000 0.802 163 E CB -0.257 29.407 29.700 -0.060 0.000 0.759 163 E HN 0.358 nan 8.360 nan 0.000 0.447 164 A N 1.651 124.421 122.820 -0.084 0.000 1.873 164 A HA -0.228 4.092 4.320 0.000 0.000 0.218 164 A C 2.241 179.797 177.584 -0.046 0.000 1.193 164 A CA 1.307 53.319 52.037 -0.041 0.000 0.629 164 A CB -0.949 18.037 19.000 -0.024 0.000 0.826 164 A HN 0.179 nan 8.150 nan 0.000 0.447 165 L N -0.914 120.220 121.223 -0.149 0.000 2.010 165 L HA -0.283 4.057 4.340 0.000 0.000 0.219 165 L C 2.832 179.658 176.870 -0.075 0.000 1.077 165 L CA 1.905 56.633 54.840 -0.187 0.000 0.773 165 L CB -1.307 40.476 42.059 -0.460 0.000 0.892 165 L HN 0.565 nan 8.230 nan 0.000 0.436 166 G N -0.614 108.119 108.800 -0.112 0.000 2.459 166 G HA2 -0.346 3.614 3.960 0.000 0.000 0.217 166 G HA3 -0.346 3.614 3.960 0.000 0.000 0.217 166 G C 1.401 176.298 174.900 -0.006 0.000 1.183 166 G CA 0.973 46.039 45.100 -0.057 0.000 0.776 166 G HN 0.448 nan 8.290 nan 0.000 0.552 167 N N -0.624 118.081 118.700 0.009 0.000 2.166 167 N HA -0.172 4.568 4.740 0.000 0.000 0.186 167 N C 2.006 177.556 175.510 0.068 0.000 1.019 167 N CA 1.272 54.341 53.050 0.031 0.000 0.856 167 N CB -0.183 38.326 38.487 0.038 0.000 0.993 167 N HN 0.438 nan 8.380 nan 0.000 0.426 168 Y N 1.285 121.563 120.300 -0.036 0.000 2.242 168 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 168 Y C 2.312 178.188 175.900 -0.040 0.000 1.137 168 Y CA 1.575 59.660 58.100 -0.025 0.000 1.181 168 Y CB -0.356 38.090 38.460 -0.024 0.000 0.989 168 Y HN 0.133 nan 8.280 nan 0.000 0.527 169 A N 1.395 124.234 122.820 0.031 0.000 1.855 169 A HA -0.197 4.123 4.320 0.000 0.000 0.215 169 A C 2.236 179.772 177.584 -0.079 0.000 1.191 169 A CA 1.832 53.837 52.037 -0.054 0.000 0.613 169 A CB -0.820 18.181 19.000 0.001 0.000 0.829 169 A HN 0.627 nan 8.150 nan 0.000 0.442 170 R N -0.552 119.923 120.500 -0.041 0.000 2.170 170 R HA -0.074 4.266 4.340 0.000 0.000 0.242 170 R C 1.297 177.567 176.300 -0.050 0.000 1.145 170 R CA 1.959 58.040 56.100 -0.031 0.000 0.984 170 R CB -0.737 29.554 30.300 -0.015 0.000 0.869 170 R HN 0.241 nan 8.270 nan 0.000 0.455 171 V N 0.244 120.106 119.914 -0.087 0.000 2.992 171 V HA -0.025 4.095 4.120 0.000 0.000 0.250 171 V C 1.990 177.987 176.094 -0.161 0.000 1.090 171 V CA 1.460 63.699 62.300 -0.101 0.000 1.101 171 V CB 0.392 32.167 31.823 -0.079 0.000 0.743 171 V HN 0.387 nan 8.190 nan 0.000 0.468 172 S N -0.247 115.286 115.700 -0.278 0.000 2.368 172 S HA -0.156 4.314 4.470 0.000 0.000 0.224 172 S C 1.900 176.414 174.600 -0.143 0.000 1.029 172 S CA 1.224 59.243 58.200 -0.301 0.000 0.988 172 S CB -0.155 62.760 63.200 -0.475 0.000 0.838 172 S HN 0.622 nan 8.310 nan 0.000 0.462 173 E N 1.580 121.723 120.200 -0.096 0.000 2.038 173 E HA -0.140 4.210 4.350 0.000 0.000 0.195 173 E C 1.606 178.220 176.600 0.023 0.000 1.000 173 E CA 1.029 57.425 56.400 -0.007 0.000 0.803 173 E CB -0.382 29.335 29.700 0.029 0.000 0.750 173 E HN 0.355 nan 8.360 nan 0.000 0.448 174 N N 1.191 119.890 118.700 -0.001 0.000 2.417 174 N HA -0.169 4.571 4.740 0.000 0.000 0.187 174 N C 1.740 177.240 175.510 -0.016 0.000 1.027 174 N CA 0.510 53.561 53.050 0.001 0.000 0.891 174 N CB -0.274 38.205 38.487 -0.014 0.000 0.956 174 N HN 0.233 nan 8.380 nan 0.000 0.442 175 L N -1.245 119.960 121.223 -0.030 0.000 2.095 175 L HA -0.092 4.248 4.340 0.000 0.000 0.204 175 L C 1.679 178.520 176.870 -0.048 0.000 1.080 175 L CA 1.127 55.947 54.840 -0.034 0.000 0.759 175 L CB -0.142 41.898 42.059 -0.030 0.000 0.914 175 L HN 0.031 nan 8.230 nan 0.000 0.439 176 Y N 0.716 120.895 120.300 -0.202 0.000 2.519 176 Y HA 0.054 4.604 4.550 0.000 0.000 0.287 176 Y C 1.226 176.897 175.900 -0.382 0.000 1.128 176 Y CA 0.491 58.372 58.100 -0.365 0.000 1.282 176 Y CB 0.104 38.285 38.460 -0.464 0.000 1.027 176 Y HN 0.043 nan 8.280 nan 0.000 0.551 177 R N 1.013 121.500 120.500 -0.022 0.000 4.496 177 R HA 0.091 4.431 4.340 0.000 0.000 0.211 177 R C 0.165 176.495 176.300 0.051 0.000 1.738 177 R CA 0.271 56.478 56.100 0.180 0.000 1.528 177 R CB -0.054 30.367 30.300 0.203 0.000 1.414 177 R HN 0.365 nan 8.270 nan 0.000 0.812 178 Q N -1.487 118.259 119.800 -0.089 0.000 1.647 178 Q HA 0.034 4.374 4.340 0.000 0.000 0.172 178 Q C -0.376 175.493 176.000 -0.218 0.000 0.646 178 Q CA 0.289 56.026 55.803 -0.110 0.000 0.718 178 Q CB 1.076 29.750 28.738 -0.107 0.000 1.190 178 Q HN 0.133 nan 8.270 nan 0.000 0.379 179 T N 1.850 116.081 114.554 -0.538 0.000 2.815 179 T HA 0.750 5.100 4.350 0.000 0.000 0.289 179 T C -1.088 173.078 174.700 -0.891 0.000 1.000 179 T CA -0.062 61.619 62.100 -0.698 0.000 0.958 179 T CB 0.593 68.833 68.868 -1.046 0.000 0.944 179 T HN -0.055 nan 8.240 nan 0.000 0.442 180 F N 0.000 119.769 119.950 -0.301 0.000 2.286 180 F HA 0.000 4.527 4.527 0.000 0.000 0.279 180 F CA 0.000 57.913 58.000 -0.145 0.000 1.383 180 F CB 0.000 38.944 39.000 -0.094 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574