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 1cgf_1_B DATA FIRST_RESID 102 DATA SEQUENCE LTEGNPRWEQ THLRYRIENY TPDLPRADVD HAIEKAFQLW SNVTPLTFTK DATA SEQUENCE VSEGQADIMI SFVRGDHRDN SPFDGPGGNL AHAFQPGPGI GGDAHFDEDE DATA SEQUENCE RWTNNFREYN LHRVAAHELG HSLGLSHSTD IGALMYPSYT FSGDVQLAQD DATA SEQUENCE DIDGIQAIYG RS 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 102 L HA 0.000 nan 4.340 nan 0.000 0.249 102 L C 0.000 176.854 176.870 -0.027 0.000 1.165 102 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 102 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 103 T N 3.630 118.167 114.554 -0.029 0.000 2.861 103 T HA 0.378 nan 4.350 nan 0.000 0.287 103 T C -1.306 173.370 174.700 -0.039 0.000 1.003 103 T CA -0.254 61.826 62.100 -0.035 0.000 0.977 103 T CB 1.169 70.017 68.868 -0.032 0.000 0.996 103 T HN 0.002 8.226 8.240 -0.026 0.000 0.448 104 E N 3.255 123.426 120.200 -0.048 0.000 2.183 104 E HA 0.230 nan 4.350 nan 0.000 0.271 104 E C 0.747 177.310 176.600 -0.061 0.000 0.919 104 E CA -0.594 55.773 56.400 -0.055 0.000 0.781 104 E CB 1.105 30.766 29.700 -0.064 0.000 1.140 104 E HN 0.084 8.413 8.360 -0.051 0.000 0.402 105 G N 5.437 114.200 108.800 -0.061 0.000 2.631 105 G HA2 -0.357 nan 3.960 nan 0.000 0.219 105 G HA3 -0.357 nan 3.960 nan 0.000 0.219 105 G C -0.377 174.478 174.900 -0.074 0.000 1.214 105 G CA 1.011 46.073 45.100 -0.063 0.000 0.785 105 G HN 0.490 8.745 8.290 -0.059 0.000 0.596 106 N N -1.750 116.894 118.700 -0.093 0.000 2.745 106 N HA 0.022 nan 4.740 nan 0.000 0.256 106 N C -3.390 172.040 175.510 -0.133 0.000 1.268 106 N CA -1.949 51.037 53.050 -0.107 0.000 0.887 106 N CB 0.201 38.626 38.487 -0.103 0.000 1.575 106 N HN -0.517 7.803 8.380 -0.100 0.000 0.496 107 P HA -0.071 nan 4.420 nan 0.000 0.263 107 P C -1.510 175.657 177.300 -0.223 0.000 1.175 107 P CA 0.783 63.769 63.100 -0.191 0.000 0.761 107 P CB 0.364 31.942 31.700 -0.203 0.000 0.794 108 R N -1.235 119.118 120.500 -0.245 0.000 2.716 108 R HA 0.358 nan 4.340 nan 0.000 0.271 108 R C -1.294 174.916 176.300 -0.149 0.000 1.028 108 R CA -1.556 54.438 56.100 -0.176 0.000 0.883 108 R CB 2.558 32.747 30.300 -0.185 0.000 1.250 108 R HN -0.085 8.041 8.270 -0.239 0.000 0.465 109 W N 1.312 122.748 121.300 0.226 0.000 2.311 109 W HA 0.001 nan 4.660 nan 0.000 0.310 109 W C 0.256 176.864 176.519 0.149 0.000 1.274 109 W CA -0.189 57.247 57.345 0.152 0.000 1.215 109 W CB 0.424 29.953 29.460 0.115 0.000 1.227 109 W HN 0.011 8.512 8.180 0.534 0.000 0.523 110 E N 1.979 122.361 120.200 0.302 0.000 2.418 110 E HA -0.249 nan 4.350 nan 0.000 0.197 110 E C -0.569 176.141 176.600 0.184 0.000 1.026 110 E CA 1.339 57.853 56.400 0.191 0.000 0.862 110 E CB -0.462 29.310 29.700 0.120 0.000 0.799 110 E HN 0.475 9.003 8.360 0.280 0.000 0.518 111 Q N -4.396 115.531 119.800 0.213 0.000 2.301 111 Q HA 0.184 nan 4.340 nan 0.000 0.267 111 Q C -0.535 175.496 176.000 0.052 0.000 1.035 111 Q CA -0.674 55.193 55.803 0.107 0.000 0.856 111 Q CB 1.665 30.439 28.738 0.060 0.000 1.337 111 Q HN -0.469 7.934 8.270 0.314 0.055 0.450 112 T N -6.624 107.923 114.554 -0.011 0.000 3.060 112 T HA 0.081 nan 4.350 nan 0.000 0.249 112 T C -0.443 174.137 174.700 -0.200 0.000 1.079 112 T CA 0.420 62.456 62.100 -0.107 0.000 1.013 112 T CB 0.668 69.503 68.868 -0.056 0.000 0.975 112 T HN 0.342 8.588 8.240 0.011 0.000 0.518 113 H N 1.562 120.467 119.070 -0.276 0.000 2.638 113 H HA 0.640 nan 4.556 nan 0.000 0.317 113 H C -1.696 173.409 175.328 -0.372 0.000 1.006 113 H CA -1.640 54.205 56.048 -0.338 0.000 1.222 113 H CB 1.487 31.124 29.762 -0.210 0.000 1.419 113 H HN -0.562 7.635 8.280 -0.047 0.055 0.489 114 L N 6.403 127.113 121.223 -0.855 0.000 2.334 114 L HA 0.358 nan 4.340 nan 0.000 0.276 114 L C -1.453 175.032 176.870 -0.641 0.000 1.014 114 L CA -1.500 52.892 54.840 -0.747 0.000 0.815 114 L CB 1.684 43.270 42.059 -0.787 0.000 1.268 114 L HN 0.725 8.359 8.230 -0.992 0.000 0.428 115 R N 1.402 121.631 120.500 -0.451 0.000 2.368 115 R HA 0.584 nan 4.340 nan 0.000 0.302 115 R C -1.255 174.977 176.300 -0.113 0.000 1.002 115 R CA -0.798 55.127 56.100 -0.290 0.000 0.929 115 R CB 2.120 32.280 30.300 -0.233 0.000 1.073 115 R HN 0.544 8.920 8.270 -0.422 -0.359 0.464 116 Y N 1.450 121.647 120.300 -0.171 0.000 2.524 116 Y HA 0.902 nan 4.550 nan 0.000 0.344 116 Y C -2.794 173.109 175.900 0.005 0.000 1.012 116 Y CA -3.273 54.786 58.100 -0.067 0.000 1.068 116 Y CB 3.337 41.770 38.460 -0.047 0.000 1.249 116 Y HN 0.816 8.955 8.280 -0.235 0.000 0.468 117 R N 0.932 121.539 120.500 0.178 0.000 2.515 117 R HA 0.434 nan 4.340 nan 0.000 0.291 117 R C -2.073 174.325 176.300 0.163 0.000 1.046 117 R CA -1.207 54.940 56.100 0.079 0.000 0.914 117 R CB 3.284 33.611 30.300 0.046 0.000 1.191 117 R HN 0.481 8.937 8.270 0.308 0.000 0.435 118 I N 8.141 128.791 120.570 0.133 0.000 2.294 118 I HA -0.015 nan 4.170 nan 0.000 0.295 118 I C 0.020 176.157 176.117 0.033 0.000 1.098 118 I CA 0.832 62.160 61.300 0.047 0.000 1.277 118 I CB -0.816 37.107 38.000 -0.129 0.000 1.434 118 I HN 0.740 9.011 8.210 0.102 0.000 0.498 119 E N 7.374 127.615 120.200 0.070 0.000 2.085 119 E HA -0.349 nan 4.350 nan 0.000 0.194 119 E C -0.498 176.178 176.600 0.126 0.000 0.994 119 E CA 3.171 59.630 56.400 0.099 0.000 0.801 119 E CB 0.463 30.226 29.700 0.104 0.000 0.743 119 E HN 0.413 8.822 8.360 0.082 0.000 0.453 120 N N -5.753 113.013 118.700 0.110 0.000 2.710 120 N HA 0.064 nan 4.740 nan 0.000 0.257 120 N C -2.170 173.429 175.510 0.149 0.000 1.327 120 N CA -0.355 52.819 53.050 0.207 0.000 0.861 120 N CB 1.544 40.155 38.487 0.206 0.000 1.532 120 N HN -0.853 7.570 8.380 0.072 0.000 0.499 121 Y N -4.332 116.040 120.300 0.121 0.000 2.419 121 Y HA 0.104 nan 4.550 nan 0.000 0.328 121 Y C 0.315 176.059 175.900 -0.259 0.000 1.162 121 Y CA -0.368 57.708 58.100 -0.039 0.000 1.174 121 Y CB 1.213 39.642 38.460 -0.052 0.000 1.228 121 Y HN -0.009 8.585 8.280 0.522 0.000 0.473 122 T N 2.900 117.066 114.554 -0.647 0.000 2.869 122 T HA 0.333 nan 4.350 nan 0.000 0.295 122 T C 0.103 174.673 174.700 -0.216 0.000 0.987 122 T CA -3.929 57.811 62.100 -0.600 0.000 1.109 122 T CB 0.157 68.403 68.868 -1.038 0.000 0.932 122 T HN 0.218 7.919 8.240 -0.899 0.000 0.518 123 P HA 0.144 nan 4.420 nan 0.000 0.236 123 P C -0.650 176.632 177.300 -0.031 0.000 1.177 123 P CA 1.329 64.405 63.100 -0.039 0.000 0.773 123 P CB 0.112 31.805 31.700 -0.010 0.000 0.878 124 D N -1.740 118.645 120.400 -0.026 0.000 2.310 124 D HA -0.120 nan 4.640 nan 0.000 0.212 124 D C -0.593 175.708 176.300 0.001 0.000 0.965 124 D CA 1.715 55.717 54.000 0.004 0.000 0.879 124 D CB 0.131 40.964 40.800 0.054 0.000 0.921 124 D HN -0.209 8.106 8.370 -0.034 0.035 0.510 125 L N -0.868 120.341 121.223 -0.023 0.000 2.388 125 L HA 0.372 nan 4.340 nan 0.000 0.264 125 L C -2.376 174.485 176.870 -0.014 0.000 0.998 125 L CA -2.533 52.301 54.840 -0.010 0.000 0.817 125 L CB 2.744 44.801 42.059 -0.004 0.000 1.338 125 L HN -0.835 7.303 8.230 -0.058 0.057 0.414 126 P HA 0.259 nan 4.420 nan 0.000 0.268 126 P C -0.455 176.844 177.300 -0.002 0.000 1.205 126 P CA -0.595 62.498 63.100 -0.013 0.000 0.771 126 P CB 0.904 32.598 31.700 -0.009 0.000 0.858 127 R N 4.700 125.173 120.500 -0.044 0.000 2.133 127 R HA -0.422 nan 4.340 nan 0.000 0.247 127 R C 1.779 178.098 176.300 0.032 0.000 1.151 127 R CA 3.644 59.694 56.100 -0.083 0.000 0.971 127 R CB -0.103 30.010 30.300 -0.311 0.000 0.866 127 R HN 0.613 8.841 8.270 -0.070 0.000 0.447 128 A N -3.274 119.558 122.820 0.020 0.000 1.929 128 A HA -0.112 nan 4.320 nan 0.000 0.216 128 A C 2.127 179.779 177.584 0.113 0.000 1.176 128 A CA 2.823 54.898 52.037 0.062 0.000 0.628 128 A CB -0.944 18.067 19.000 0.018 0.000 0.816 128 A HN 0.357 8.465 8.150 -0.009 0.036 0.444 129 D N -0.996 119.456 120.400 0.086 0.000 2.219 129 D HA -0.190 nan 4.640 nan 0.000 0.205 129 D C 2.398 178.784 176.300 0.143 0.000 0.970 129 D CA 3.186 57.254 54.000 0.112 0.000 0.851 129 D CB -0.256 40.586 40.800 0.069 0.000 0.943 129 D HN -0.474 7.927 8.370 0.053 0.000 0.488 130 V N 0.668 120.665 119.914 0.139 0.000 2.323 130 V HA -0.377 nan 4.120 nan 0.000 0.244 130 V C 1.786 177.987 176.094 0.179 0.000 1.041 130 V CA 4.369 66.748 62.300 0.132 0.000 1.025 130 V CB -0.486 31.446 31.823 0.181 0.000 0.656 130 V HN -0.522 7.626 8.190 0.139 0.125 0.451 131 D N -0.743 119.824 120.400 0.278 0.000 2.117 131 D HA -0.315 nan 4.640 nan 0.000 0.197 131 D C 1.998 178.429 176.300 0.218 0.000 0.987 131 D CA 3.864 58.033 54.000 0.281 0.000 0.829 131 D CB -0.389 40.582 40.800 0.286 0.000 0.961 131 D HN -0.297 8.260 8.370 0.311 0.000 0.460 132 H N 0.669 119.801 119.070 0.104 0.000 2.353 132 H HA -0.309 nan 4.556 nan 0.000 0.300 132 H C 1.881 177.227 175.328 0.031 0.000 1.090 132 H CA 3.542 59.625 56.048 0.059 0.000 1.327 132 H CB 0.682 30.459 29.762 0.026 0.000 1.383 132 H HN 0.042 8.383 8.280 0.284 0.109 0.508 133 A N -0.386 122.422 122.820 -0.019 0.000 1.908 133 A HA -0.295 nan 4.320 nan 0.000 0.218 133 A C 2.483 180.070 177.584 0.005 0.000 1.181 133 A CA 3.191 55.216 52.037 -0.019 0.000 0.627 133 A CB -0.663 18.362 19.000 0.041 0.000 0.818 133 A HN 0.131 8.242 8.150 0.107 0.103 0.445 134 I N -1.976 118.568 120.570 -0.045 0.000 2.202 134 I HA -0.457 nan 4.170 nan 0.000 0.242 134 I C 1.948 177.987 176.117 -0.129 0.000 1.091 134 I CA 2.521 63.742 61.300 -0.130 0.000 1.368 134 I CB -1.214 36.749 38.000 -0.060 0.000 1.058 134 I HN -0.316 7.892 8.210 -0.004 0.000 0.410 135 E N 0.757 120.973 120.200 0.028 0.000 2.051 135 E HA -0.435 nan 4.350 nan 0.000 0.192 135 E C 2.018 178.634 176.600 0.026 0.000 0.991 135 E CA 3.730 60.201 56.400 0.117 0.000 0.799 135 E CB -0.305 29.500 29.700 0.175 0.000 0.748 135 E HN -0.072 8.327 8.360 0.065 0.000 0.449 136 K N -1.085 119.249 120.400 -0.110 0.000 2.209 136 K HA -0.288 nan 4.320 nan 0.000 0.204 136 K C 1.854 178.504 176.600 0.083 0.000 1.048 136 K CA 2.910 59.126 56.287 -0.117 0.000 0.940 136 K CB -0.139 32.069 32.500 -0.488 0.000 0.729 136 K HN -0.176 7.944 8.250 -0.217 0.000 0.451 137 A N -1.568 121.279 122.820 0.045 0.000 1.930 137 A HA -0.121 nan 4.320 nan 0.000 0.215 137 A C 2.287 179.785 177.584 -0.142 0.000 1.176 137 A CA 2.605 54.583 52.037 -0.099 0.000 0.632 137 A CB -0.740 18.108 19.000 -0.252 0.000 0.819 137 A HN -0.792 7.179 8.150 -0.027 0.163 0.445 138 F N -1.156 118.697 119.950 -0.161 0.000 2.146 138 F HA -0.357 nan 4.527 nan 0.000 0.298 138 F C 1.785 177.536 175.800 -0.081 0.000 1.096 138 F CA 3.019 60.821 58.000 -0.330 0.000 1.275 138 F CB -0.314 38.248 39.000 -0.730 0.000 1.008 138 F HN -0.533 7.555 8.300 -0.217 0.082 0.480 139 Q N 0.132 120.025 119.800 0.154 0.000 2.112 139 Q HA -0.419 nan 4.340 nan 0.000 0.206 139 Q C 2.422 178.453 176.000 0.052 0.000 0.987 139 Q CA 3.643 59.523 55.803 0.129 0.000 0.858 139 Q CB -0.283 28.502 28.738 0.078 0.000 0.905 139 Q HN 0.061 8.410 8.270 0.131 0.000 0.420 140 L N -3.736 117.435 121.223 -0.087 0.000 2.129 140 L HA -0.334 nan 4.340 nan 0.000 0.212 140 L C 1.681 178.343 176.870 -0.345 0.000 1.087 140 L CA 2.507 57.167 54.840 -0.301 0.000 0.757 140 L CB -0.515 41.219 42.059 -0.543 0.000 0.896 140 L HN -0.683 7.492 8.230 -0.076 0.010 0.434 141 W N -4.779 116.560 121.300 0.065 0.000 2.576 141 W HA -0.009 nan 4.660 nan 0.000 0.275 141 W C 2.115 178.743 176.519 0.182 0.000 1.241 141 W CA 1.405 58.819 57.345 0.116 0.000 1.328 141 W CB 0.499 30.032 29.460 0.122 0.000 1.092 141 W HN -0.437 7.646 8.180 0.051 0.128 0.586 142 S N 0.643 116.605 115.700 0.436 0.000 2.428 142 S HA -0.286 nan 4.470 nan 0.000 0.230 142 S C 2.523 177.240 174.600 0.195 0.000 1.014 142 S CA 3.210 61.621 58.200 0.351 0.000 0.957 142 S CB -0.445 62.999 63.200 0.407 0.000 0.784 142 S HN 0.223 8.690 8.310 0.406 0.087 0.499 143 N N 1.000 119.785 118.700 0.142 0.000 2.512 143 N HA -0.070 nan 4.740 nan 0.000 0.183 143 N C 0.767 176.322 175.510 0.075 0.000 1.073 143 N CA 1.689 54.788 53.050 0.082 0.000 0.911 143 N CB 0.428 38.937 38.487 0.036 0.000 0.964 143 N HN 0.222 8.662 8.380 0.139 0.024 0.447 144 V N -11.034 108.944 119.914 0.106 0.000 3.346 144 V HA 0.406 nan 4.120 nan 0.000 0.309 144 V C -0.926 175.254 176.094 0.143 0.000 1.457 144 V CA -1.644 60.719 62.300 0.106 0.000 1.069 144 V CB -0.155 31.723 31.823 0.091 0.000 0.944 144 V HN -0.738 7.493 8.190 0.144 0.045 0.449 145 T N -2.521 112.125 114.554 0.154 0.000 2.812 145 T HA 0.500 nan 4.350 nan 0.000 0.294 145 T C -2.509 172.246 174.700 0.092 0.000 1.159 145 T CA -1.939 60.251 62.100 0.149 0.000 1.008 145 T CB 1.682 70.660 68.868 0.184 0.000 1.289 145 T HN -0.738 7.485 8.240 0.152 0.108 0.514 146 P HA 0.198 nan 4.420 nan 0.000 0.253 146 P C -1.157 176.115 177.300 -0.047 0.000 1.459 146 P CA -0.108 63.007 63.100 0.025 0.000 0.908 146 P CB -0.072 31.655 31.700 0.045 0.000 1.470 147 L N 0.819 121.986 121.223 -0.094 0.000 2.326 147 L HA 0.245 nan 4.340 nan 0.000 0.278 147 L C -0.235 176.465 176.870 -0.283 0.000 1.092 147 L CA -0.390 54.283 54.840 -0.277 0.000 0.810 147 L CB 0.852 42.712 42.059 -0.332 0.000 1.153 147 L HN -0.769 7.334 8.230 -0.024 0.112 0.439 148 T N 1.356 115.642 114.554 -0.448 0.000 2.876 148 T HA 0.396 nan 4.350 nan 0.000 0.289 148 T C -1.838 172.493 174.700 -0.615 0.000 1.014 148 T CA -1.581 60.359 62.100 -0.265 0.000 0.986 148 T CB 2.516 71.386 68.868 0.004 0.000 1.021 148 T HN 0.735 8.685 8.240 -0.482 0.000 0.458 149 F N 0.230 120.139 119.950 -0.068 0.000 2.538 149 F HA 0.819 nan 4.527 nan 0.000 0.325 149 F C -0.192 175.564 175.800 -0.074 0.000 1.066 149 F CA -1.486 56.371 58.000 -0.238 0.000 0.946 149 F CB 3.555 42.265 39.000 -0.483 0.000 1.199 149 F HN 0.170 8.562 8.300 0.154 0.000 0.473 150 T N 3.963 118.517 114.554 0.001 0.000 2.991 150 T HA 0.228 nan 4.350 nan 0.000 0.303 150 T C -2.206 172.330 174.700 -0.272 0.000 1.015 150 T CA -0.242 61.841 62.100 -0.028 0.000 1.007 150 T CB 2.369 71.255 68.868 0.030 0.000 1.034 150 T HN 0.261 8.437 8.240 -0.107 0.000 0.446 151 K N 6.620 126.767 120.400 -0.421 0.000 2.249 151 K HA 0.599 nan 4.320 nan 0.000 0.280 151 K C -1.164 175.215 176.600 -0.368 0.000 1.033 151 K CA -0.850 54.944 56.287 -0.822 0.000 0.946 151 K CB 0.858 32.934 32.500 -0.707 0.000 1.005 151 K HN -0.069 8.066 8.250 -0.192 0.000 0.469 152 V N 1.267 120.989 119.914 -0.320 0.000 3.141 152 V HA 0.616 nan 4.120 nan 0.000 0.312 152 V C -1.963 174.078 176.094 -0.088 0.000 1.157 152 V CA -2.567 59.644 62.300 -0.148 0.000 1.041 152 V CB 3.152 34.910 31.823 -0.110 0.000 1.071 152 V HN 0.306 8.246 8.190 -0.418 0.000 0.441 153 S N -3.813 111.867 115.700 -0.033 0.000 2.733 153 S HA 0.114 nan 4.470 nan 0.000 0.247 153 S C -0.062 174.546 174.600 0.014 0.000 1.043 153 S CA 0.352 58.557 58.200 0.009 0.000 1.066 153 S CB 1.115 64.330 63.200 0.025 0.000 1.045 153 S HN 0.083 8.374 8.310 -0.033 0.000 0.586 154 E N 2.520 122.719 120.200 -0.001 0.000 2.079 154 E HA 0.025 nan 4.350 nan 0.000 0.252 154 E C 0.978 177.581 176.600 0.005 0.000 0.992 154 E CA -0.990 55.413 56.400 0.005 0.000 0.829 154 E CB -1.112 28.588 29.700 -0.000 0.000 1.158 154 E HN -0.515 7.835 8.360 -0.015 0.000 0.435 155 G N 5.054 113.864 108.800 0.017 0.000 3.412 155 G HA2 -0.604 nan 3.960 nan 0.000 0.385 155 G HA3 -0.604 nan 3.960 nan 0.000 0.385 155 G C -0.292 174.617 174.900 0.015 0.000 2.040 155 G CA 1.811 46.923 45.100 0.021 0.000 2.281 155 G HN 0.154 8.458 8.290 0.023 0.000 0.917 156 Q N 4.839 124.643 119.800 0.007 0.000 2.256 156 Q HA -0.104 nan 4.340 nan 0.000 0.281 156 Q C -1.973 174.018 176.000 -0.015 0.000 1.162 156 Q CA 0.014 55.818 55.803 0.001 0.000 0.943 156 Q CB -0.779 27.958 28.738 -0.002 0.000 1.195 156 Q HN -0.096 8.147 8.270 0.005 0.030 0.403 157 A N 3.767 126.584 122.820 -0.006 0.000 2.594 157 A HA 0.461 nan 4.320 nan 0.000 0.295 157 A C -1.698 175.880 177.584 -0.010 0.000 1.071 157 A CA -0.464 51.558 52.037 -0.025 0.000 0.685 157 A CB 2.805 21.803 19.000 -0.002 0.000 1.285 157 A HN -0.143 8.015 8.150 0.013 0.000 0.405 158 D N -0.261 120.096 120.400 -0.073 0.000 2.162 158 D HA -0.031 nan 4.640 nan 0.000 0.205 158 D C 0.679 176.999 176.300 0.032 0.000 0.964 158 D CA 2.759 56.702 54.000 -0.094 0.000 0.847 158 D CB 1.324 41.843 40.800 -0.467 0.000 0.988 158 D HN 0.191 8.381 8.370 -0.126 0.104 0.480 159 I N 1.544 122.140 120.570 0.045 0.000 2.371 159 I HA 0.085 nan 4.170 nan 0.000 0.282 159 I C -1.771 174.469 176.117 0.205 0.000 1.031 159 I CA -0.980 60.426 61.300 0.178 0.000 1.180 159 I CB 0.296 38.439 38.000 0.238 0.000 1.336 159 I HN -0.403 7.808 8.210 0.001 0.000 0.467 160 M N 6.756 126.465 119.600 0.182 0.000 2.216 160 M HA 0.511 nan 4.480 nan 0.000 0.356 160 M C -1.222 175.192 176.300 0.190 0.000 1.205 160 M CA -1.342 54.063 55.300 0.175 0.000 1.122 160 M CB 0.495 33.188 32.600 0.155 0.000 1.571 160 M HN -0.275 8.402 8.290 0.179 -0.279 0.464 161 I N 3.794 124.469 120.570 0.175 0.000 2.418 161 I HA 0.587 nan 4.170 nan 0.000 0.287 161 I C -1.646 174.517 176.117 0.076 0.000 1.008 161 I CA -0.838 60.544 61.300 0.135 0.000 1.104 161 I CB 1.195 39.278 38.000 0.139 0.000 1.264 161 I HN 0.772 9.083 8.210 0.167 0.000 0.438 162 S N 5.246 120.980 115.700 0.057 0.000 2.595 162 S HA 0.501 nan 4.470 nan 0.000 0.281 162 S C -1.537 172.963 174.600 -0.167 0.000 1.117 162 S CA -2.004 56.203 58.200 0.012 0.000 0.873 162 S CB 3.303 66.553 63.200 0.083 0.000 1.108 162 S HN 0.398 8.780 8.310 0.121 0.000 0.477 163 F N 1.435 121.432 119.950 0.079 0.000 2.388 163 F HA 0.620 nan 4.527 nan 0.000 0.358 163 F C -0.307 175.512 175.800 0.031 0.000 1.122 163 F CA -0.287 57.751 58.000 0.063 0.000 1.056 163 F CB 1.117 40.126 39.000 0.015 0.000 1.155 163 F HN -0.040 8.443 8.300 0.305 0.000 0.461 164 V N -0.649 119.331 119.914 0.110 0.000 3.156 164 V HA 0.699 nan 4.120 nan 0.000 0.310 164 V C -2.801 173.336 176.094 0.072 0.000 1.234 164 V CA -3.091 59.227 62.300 0.030 0.000 1.065 164 V CB 4.070 35.756 31.823 -0.228 0.000 1.088 164 V HN 0.948 9.185 8.190 0.077 0.000 0.451 165 R N -1.020 119.544 120.500 0.108 0.000 2.680 165 R HA 0.332 nan 4.340 nan 0.000 0.269 165 R C 0.176 176.623 176.300 0.244 0.000 1.026 165 R CA -0.814 55.398 56.100 0.187 0.000 0.889 165 R CB 2.925 33.297 30.300 0.120 0.000 1.241 165 R HN 0.141 8.459 8.270 0.080 0.000 0.463 166 G N 0.156 109.139 108.800 0.305 0.000 2.581 166 G HA2 -0.491 nan 3.960 nan 0.000 0.291 166 G HA3 -0.491 nan 3.960 nan 0.000 0.291 166 G C -1.280 173.815 174.900 0.325 0.000 1.277 166 G CA 0.177 45.434 45.100 0.261 0.000 0.959 166 G HN 0.369 8.862 8.290 0.338 0.000 0.554 167 D N 2.593 123.117 120.400 0.207 0.000 2.414 167 D HA -0.098 nan 4.640 nan 0.000 0.242 167 D C -0.436 175.993 176.300 0.214 0.000 1.129 167 D CA 1.210 55.299 54.000 0.149 0.000 0.885 167 D CB 0.287 41.121 40.800 0.056 0.000 1.198 167 D HN 0.026 8.487 8.370 0.151 0.000 0.437 168 H N 0.385 119.454 119.070 -0.002 0.000 3.083 168 H HA 0.151 nan 4.556 nan 0.000 0.217 168 H C -0.485 174.823 175.328 -0.034 0.000 1.397 168 H CA -0.779 55.259 56.048 -0.016 0.000 1.248 168 H CB -1.020 28.723 29.762 -0.032 0.000 2.199 168 H HN 0.301 8.411 8.280 -0.283 0.000 0.521 169 R N -1.178 119.251 120.500 -0.118 0.000 3.878 169 R HA -0.403 nan 4.340 nan 0.000 0.330 169 R C -1.880 174.321 176.300 -0.166 0.000 1.186 169 R CA 1.196 57.232 56.100 -0.108 0.000 0.885 169 R CB -2.827 27.447 30.300 -0.044 0.000 1.377 169 R HN 0.099 8.539 8.270 -0.078 -0.217 0.523 170 D N -3.165 117.066 120.400 -0.282 0.000 2.570 170 D HA 0.025 nan 4.640 nan 0.000 0.244 170 D C -0.732 175.445 176.300 -0.204 0.000 1.178 170 D CA -2.584 51.281 54.000 -0.224 0.000 0.881 170 D CB 2.124 42.835 40.800 -0.148 0.000 1.453 170 D HN -0.371 7.724 8.370 -0.396 0.037 0.447 171 N N -3.350 115.274 118.700 -0.125 0.000 2.567 171 N HA -0.132 nan 4.740 nan 0.000 0.195 171 N C -0.518 174.922 175.510 -0.116 0.000 1.242 171 N CA 0.862 53.851 53.050 -0.101 0.000 0.884 171 N CB -0.213 38.234 38.487 -0.067 0.000 1.007 171 N HN 0.119 8.440 8.380 -0.098 0.000 0.450 172 S N 0.866 116.466 115.700 -0.168 0.000 2.235 172 S HA 0.390 nan 4.470 nan 0.000 0.152 172 S C -2.150 172.372 174.600 -0.130 0.000 1.649 172 S CA -1.650 56.448 58.200 -0.171 0.000 1.277 172 S CB 0.650 63.635 63.200 -0.358 0.000 1.299 172 S HN -0.252 8.151 8.310 -0.213 -0.221 0.388 173 P HA 0.040 nan 4.420 nan 0.000 0.267 173 P C -1.408 175.932 177.300 0.067 0.000 1.200 173 P CA 0.051 63.157 63.100 0.010 0.000 0.772 173 P CB 0.326 32.047 31.700 0.036 0.000 0.855 174 F N 1.006 121.137 119.950 0.302 0.000 2.426 174 F HA -0.119 nan 4.527 nan 0.000 0.309 174 F C 0.806 176.672 175.800 0.110 0.000 1.246 174 F CA 0.430 58.532 58.000 0.170 0.000 1.229 174 F CB 0.642 39.690 39.000 0.081 0.000 1.255 174 F HN 0.017 8.411 8.300 0.328 0.103 0.558 175 D N -2.151 118.451 120.400 0.337 0.000 2.623 175 D HA 0.046 nan 4.640 nan 0.000 0.252 175 D C 0.315 176.681 176.300 0.111 0.000 1.294 175 D CA -0.816 53.290 54.000 0.177 0.000 0.824 175 D CB -0.120 40.766 40.800 0.143 0.000 1.070 175 D HN 0.296 8.912 8.370 0.411 0.000 0.487 176 G N -0.853 108.011 108.800 0.106 0.000 2.782 176 G HA2 -0.329 nan 3.960 nan 0.000 0.228 176 G HA3 -0.329 nan 3.960 nan 0.000 0.228 176 G C -2.515 172.392 174.900 0.012 0.000 1.372 176 G CA -0.735 44.397 45.100 0.053 0.000 0.862 176 G HN -0.275 8.105 8.290 0.150 0.000 0.547 177 P HA 0.062 nan 4.420 nan 0.000 0.265 177 P C -0.494 176.795 177.300 -0.018 0.000 1.193 177 P CA 0.665 63.748 63.100 -0.028 0.000 0.765 177 P CB -0.161 31.525 31.700 -0.023 0.000 0.823 178 G N 5.065 113.845 108.800 -0.033 0.000 2.681 178 G HA2 -0.368 nan 3.960 nan 0.000 0.220 178 G HA3 -0.368 nan 3.960 nan 0.000 0.220 178 G C -1.120 173.746 174.900 -0.057 0.000 1.353 178 G CA -0.476 44.610 45.100 -0.023 0.000 0.872 178 G HN 0.162 8.894 8.290 -0.060 -0.477 0.557 179 G N 1.254 110.035 108.800 -0.032 0.000 2.561 179 G HA2 -0.494 nan 3.960 nan 0.000 0.289 179 G HA3 -0.494 nan 3.960 nan 0.000 0.289 179 G C -0.493 174.383 174.900 -0.040 0.000 1.169 179 G CA 0.123 45.217 45.100 -0.011 0.000 0.980 179 G HN 0.146 8.428 8.290 -0.013 0.000 0.550 180 N N 4.977 123.692 118.700 0.024 0.000 2.458 180 N HA 0.093 nan 4.740 nan 0.000 0.270 180 N C 0.126 175.611 175.510 -0.042 0.000 1.102 180 N CA 0.023 53.107 53.050 0.056 0.000 0.967 180 N CB 0.258 38.878 38.487 0.221 0.000 1.078 180 N HN 0.172 9.103 8.380 0.070 -0.509 0.471 181 L N 0.117 121.263 121.223 -0.128 0.000 2.408 181 L HA 0.082 nan 4.340 nan 0.000 0.215 181 L C -1.107 175.707 176.870 -0.094 0.000 1.081 181 L CA 0.967 55.678 54.840 -0.214 0.000 0.840 181 L CB 0.694 42.553 42.059 -0.334 0.000 1.002 181 L HN 0.421 8.596 8.230 -0.091 0.000 0.468 182 A N -5.623 117.179 122.820 -0.030 0.000 2.515 182 A HA 0.384 nan 4.320 nan 0.000 0.292 182 A C -2.149 175.464 177.584 0.048 0.000 1.065 182 A CA -0.235 51.739 52.037 -0.104 0.000 0.641 182 A CB 2.014 20.892 19.000 -0.203 0.000 1.306 182 A HN -0.909 7.265 8.150 0.041 0.000 0.441 183 H N -6.035 113.034 119.070 -0.002 0.000 3.037 183 H HA 0.493 nan 4.556 nan 0.000 0.336 183 H C -2.884 172.236 175.328 -0.346 0.000 1.323 183 H CA -0.656 55.305 56.048 -0.145 0.000 1.159 183 H CB 2.610 32.262 29.762 -0.183 0.000 1.882 183 H HN 0.857 8.946 8.280 -0.319 0.000 0.535 184 A N -1.293 121.380 122.820 -0.245 0.000 2.587 184 A HA 0.697 nan 4.320 nan 0.000 0.293 184 A C -2.153 175.095 177.584 -0.560 0.000 1.087 184 A CA -0.717 51.136 52.037 -0.306 0.000 0.692 184 A CB 3.503 22.454 19.000 -0.082 0.000 1.291 184 A HN 0.031 8.011 8.150 -0.282 0.000 0.407 185 F N -0.634 119.244 119.950 -0.119 0.000 2.440 185 F HA 0.097 nan 4.527 nan 0.000 0.328 185 F C -0.132 175.619 175.800 -0.082 0.000 1.070 185 F CA -0.995 56.928 58.000 -0.128 0.000 1.011 185 F CB 1.759 40.683 39.000 -0.128 0.000 1.226 185 F HN 0.403 8.830 8.300 0.213 0.000 0.491 186 Q N -0.125 119.694 119.800 0.033 0.000 2.443 186 Q HA 0.097 nan 4.340 nan 0.000 0.232 186 Q C -1.755 174.160 176.000 -0.143 0.000 1.026 186 Q CA -1.857 53.909 55.803 -0.062 0.000 0.924 186 Q CB -0.122 28.549 28.738 -0.112 0.000 1.256 186 Q HN 0.119 8.407 8.270 0.029 0.000 0.519 187 P HA -0.239 nan 4.420 nan 0.000 0.264 187 P C -1.444 175.464 177.300 -0.653 0.000 1.179 187 P CA 1.069 63.605 63.100 -0.940 0.000 0.763 187 P CB 0.202 31.151 31.700 -1.251 0.000 0.806 188 G N 0.684 109.078 108.800 -0.677 0.000 2.337 188 G HA2 -0.070 nan 3.960 nan 0.000 0.298 188 G HA3 -0.070 nan 3.960 nan 0.000 0.298 188 G C -3.233 171.638 174.900 -0.049 0.000 1.335 188 G CA -0.589 44.347 45.100 -0.273 0.000 0.875 188 G HN -0.295 7.351 8.290 -1.074 0.000 0.579 189 P HA 0.152 nan 4.420 nan 0.000 0.278 189 P C 0.496 177.811 177.300 0.024 0.000 1.258 189 P CA -0.029 63.105 63.100 0.058 0.000 0.811 189 P CB 1.238 32.956 31.700 0.030 0.000 1.063 190 G N 2.272 111.092 108.800 0.034 0.000 2.561 190 G HA2 -0.350 nan 3.960 nan 0.000 0.289 190 G HA3 -0.350 nan 3.960 nan 0.000 0.289 190 G C 0.399 175.286 174.900 -0.023 0.000 1.169 190 G CA 0.802 45.899 45.100 -0.005 0.000 0.980 190 G HN 0.278 8.601 8.290 0.056 0.000 0.550 191 I N 0.107 120.599 120.570 -0.129 0.000 2.567 191 I HA -0.110 nan 4.170 nan 0.000 0.257 191 I C 0.493 176.492 176.117 -0.198 0.000 1.184 191 I CA -0.503 60.642 61.300 -0.257 0.000 1.451 191 I CB -0.435 37.173 38.000 -0.653 0.000 1.089 191 I HN -0.138 7.982 8.210 -0.151 0.000 0.441 192 G N -0.751 107.989 108.800 -0.101 0.000 2.224 192 G HA2 -0.333 nan 3.960 nan 0.000 0.239 192 G HA3 -0.333 nan 3.960 nan 0.000 0.239 192 G C 0.195 175.203 174.900 0.181 0.000 1.240 192 G CA 0.823 45.930 45.100 0.013 0.000 0.896 192 G HN -0.663 7.529 8.290 -0.114 0.030 0.496 193 G N 6.095 115.050 108.800 0.259 0.000 2.225 193 G HA2 -0.397 nan 3.960 nan 0.000 0.254 193 G HA3 -0.397 nan 3.960 nan 0.000 0.254 193 G C -0.330 174.775 174.900 0.342 0.000 0.988 193 G CA -0.070 45.309 45.100 0.464 0.000 0.625 193 G HN -0.277 8.034 8.290 0.220 0.111 0.527 194 D N 2.728 123.286 120.400 0.264 0.000 2.341 194 D HA 0.080 nan 4.640 nan 0.000 0.245 194 D C -1.793 174.567 176.300 0.100 0.000 1.106 194 D CA 0.683 54.794 54.000 0.185 0.000 0.905 194 D CB 0.709 41.589 40.800 0.132 0.000 1.202 194 D HN -0.139 8.184 8.370 0.233 0.187 0.426 195 A N 0.489 123.305 122.820 -0.006 0.000 2.318 195 A HA 0.832 nan 4.320 nan 0.000 0.317 195 A C -2.052 175.383 177.584 -0.249 0.000 1.159 195 A CA -1.249 50.665 52.037 -0.205 0.000 0.799 195 A CB 2.329 21.203 19.000 -0.210 0.000 1.194 195 A HN 0.399 8.593 8.150 0.074 0.000 0.479 196 H N 2.861 121.751 119.070 -0.299 0.000 2.495 196 H HA 0.803 nan 4.556 nan 0.000 0.348 196 H C -1.422 173.512 175.328 -0.656 0.000 1.113 196 H CA -2.960 52.918 56.048 -0.283 0.000 1.195 196 H CB 3.513 33.314 29.762 0.066 0.000 1.521 196 H HN 1.065 9.012 8.280 -0.375 0.108 0.509 197 F N 1.350 121.148 119.950 -0.253 0.000 2.495 197 F HA 0.268 nan 4.527 nan 0.000 0.327 197 F C -1.382 174.190 175.800 -0.379 0.000 1.103 197 F CA -1.648 56.107 58.000 -0.409 0.000 0.949 197 F CB 2.623 41.117 39.000 -0.844 0.000 1.142 197 F HN 0.585 8.767 8.300 -0.197 0.000 0.457 198 D N 3.379 123.515 120.400 -0.441 0.000 2.358 198 D HA -0.020 nan 4.640 nan 0.000 0.258 198 D C 0.863 177.248 176.300 0.143 0.000 1.223 198 D CA 0.316 53.927 54.000 -0.649 0.000 0.886 198 D CB 0.900 41.186 40.800 -0.857 0.000 1.120 198 D HN 0.267 8.403 8.370 -0.225 0.099 0.482 199 E N 7.230 127.517 120.200 0.146 0.000 2.274 199 E HA -0.187 nan 4.350 nan 0.000 0.194 199 E C 0.819 177.493 176.600 0.125 0.000 0.996 199 E CA 1.465 58.026 56.400 0.267 0.000 0.840 199 E CB 0.154 29.976 29.700 0.202 0.000 0.772 199 E HN 0.861 9.120 8.360 -0.002 0.100 0.491 200 D N -1.219 119.198 120.400 0.030 0.000 2.378 200 D HA -0.093 nan 4.640 nan 0.000 0.227 200 D C 0.215 176.466 176.300 -0.081 0.000 1.012 200 D CA 1.281 55.273 54.000 -0.014 0.000 0.905 200 D CB 0.089 40.886 40.800 -0.006 0.000 0.895 200 D HN -0.538 8.060 8.370 -0.005 -0.231 0.532 201 E N -1.365 118.743 120.200 -0.154 0.000 2.250 201 E HA 0.194 nan 4.350 nan 0.000 0.265 201 E C -0.927 175.414 176.600 -0.431 0.000 1.033 201 E CA -1.871 54.312 56.400 -0.361 0.000 0.888 201 E CB 1.369 30.614 29.700 -0.759 0.000 1.151 201 E HN -0.643 7.494 8.360 -0.066 0.183 0.412 202 R N 1.416 121.647 120.500 -0.449 0.000 2.246 202 R HA 0.242 nan 4.340 nan 0.000 0.332 202 R C -0.733 175.309 176.300 -0.431 0.000 0.974 202 R CA -1.608 54.300 56.100 -0.321 0.000 0.837 202 R CB 0.185 30.356 30.300 -0.214 0.000 1.145 202 R HN 0.338 8.365 8.270 -0.405 0.000 0.467 203 W N 7.182 128.466 121.300 -0.025 0.000 2.315 203 W HA 0.056 nan 4.660 nan 0.000 0.316 203 W C -0.399 176.088 176.519 -0.054 0.000 1.211 203 W CA -0.026 57.301 57.345 -0.029 0.000 1.201 203 W CB 0.758 30.189 29.460 -0.049 0.000 1.184 203 W HN 0.016 8.505 8.180 -0.015 -0.318 0.544 204 T N -1.622 113.034 114.554 0.170 0.000 2.888 204 T HA 0.419 nan 4.350 nan 0.000 0.288 204 T C -1.166 173.586 174.700 0.087 0.000 1.063 204 T CA -2.341 59.802 62.100 0.071 0.000 1.010 204 T CB 3.271 72.130 68.868 -0.016 0.000 1.214 204 T HN 0.273 8.652 8.240 0.231 0.000 0.533 205 N N -0.164 118.575 118.700 0.066 0.000 2.299 205 N HA 0.201 nan 4.740 nan 0.000 0.246 205 N C -1.617 173.954 175.510 0.102 0.000 1.254 205 N CA -0.821 52.279 53.050 0.084 0.000 0.879 205 N CB -0.557 37.986 38.487 0.095 0.000 1.214 205 N HN 0.215 8.629 8.380 0.057 0.000 0.510 206 N N -0.199 118.551 118.700 0.083 0.000 3.513 206 N HA 0.128 nan 4.740 nan 0.000 0.351 206 N C -1.251 174.353 175.510 0.157 0.000 1.624 206 N CA -0.732 52.469 53.050 0.252 0.000 0.712 206 N CB 0.455 39.080 38.487 0.230 0.000 2.106 206 N HN -0.712 7.610 8.380 0.022 0.071 0.649 207 F N -4.844 115.080 119.950 -0.042 0.000 2.765 207 F HA -0.021 nan 4.527 nan 0.000 0.302 207 F C 0.460 176.191 175.800 -0.116 0.000 1.111 207 F CA -0.692 57.264 58.000 -0.074 0.000 1.359 207 F CB -0.424 38.708 39.000 0.220 0.000 1.097 207 F HN -0.026 8.761 8.300 0.811 0.000 0.577 208 R N 1.059 121.592 120.500 0.054 0.000 2.784 208 R HA -0.147 nan 4.340 nan 0.000 0.266 208 R C 0.543 176.739 176.300 -0.174 0.000 1.044 208 R CA -0.524 55.544 56.100 -0.053 0.000 1.151 208 R CB 0.912 31.171 30.300 -0.069 0.000 1.037 208 R HN -0.333 8.289 8.270 0.079 -0.304 0.478 209 E N 3.599 123.618 120.200 -0.301 0.000 2.608 209 E HA -0.257 nan 4.350 nan 0.000 0.259 209 E C -1.431 174.707 176.600 -0.770 0.000 0.951 209 E CA 1.840 57.847 56.400 -0.655 0.000 0.945 209 E CB -0.083 29.040 29.700 -0.962 0.000 0.916 209 E HN 0.307 8.514 8.360 -0.254 0.000 0.477 210 Y N -1.511 118.475 120.300 -0.523 0.000 2.984 210 Y HA -0.282 nan 4.550 nan 0.000 0.132 210 Y C -1.300 174.526 175.900 -0.123 0.000 1.924 210 Y CA -1.076 56.665 58.100 -0.599 0.000 0.976 210 Y CB -2.644 35.248 38.460 -0.947 0.000 1.560 210 Y HN 0.172 7.988 8.280 -0.773 0.000 0.353 211 N N 1.054 119.847 118.700 0.154 0.000 2.431 211 N HA -0.045 nan 4.740 nan 0.000 0.265 211 N C 0.544 176.272 175.510 0.364 0.000 1.184 211 N CA 0.429 53.528 53.050 0.082 0.000 0.943 211 N CB 1.145 39.387 38.487 -0.409 0.000 1.080 211 N HN -0.462 8.087 8.380 0.280 0.000 0.477 212 L N 8.177 129.628 121.223 0.380 0.000 2.042 212 L HA -0.353 nan 4.340 nan 0.000 0.210 212 L C 0.972 177.875 176.870 0.056 0.000 1.076 212 L CA 3.278 58.219 54.840 0.169 0.000 0.749 212 L CB -0.363 41.672 42.059 -0.039 0.000 0.893 212 L HN 0.026 8.456 8.230 0.333 0.000 0.432 213 H N -1.255 117.836 119.070 0.035 0.000 2.353 213 H HA -0.335 nan 4.556 nan 0.000 0.300 213 H C 1.883 177.265 175.328 0.089 0.000 1.090 213 H CA 3.923 59.979 56.048 0.013 0.000 1.327 213 H CB -0.246 29.530 29.762 0.024 0.000 1.383 213 H HN -0.348 8.137 8.280 0.239 -0.061 0.508 214 R N -1.142 119.416 120.500 0.097 0.000 2.073 214 R HA -0.279 nan 4.340 nan 0.000 0.234 214 R C 2.611 179.008 176.300 0.162 0.000 1.134 214 R CA 2.761 58.940 56.100 0.131 0.000 0.952 214 R CB -0.786 29.741 30.300 0.379 0.000 0.850 214 R HN -0.223 8.499 8.270 0.251 -0.301 0.433 215 V N -0.869 119.223 119.914 0.296 0.000 2.453 215 V HA -0.286 nan 4.120 nan 0.000 0.247 215 V C 1.651 177.926 176.094 0.301 0.000 1.048 215 V CA 3.904 66.411 62.300 0.345 0.000 1.049 215 V CB -0.896 31.237 31.823 0.517 0.000 0.672 215 V HN -0.521 7.887 8.190 0.364 0.000 0.457 216 A N -0.923 121.997 122.820 0.167 0.000 1.908 216 A HA -0.370 nan 4.320 nan 0.000 0.218 216 A C 1.698 179.303 177.584 0.035 0.000 1.181 216 A CA 3.459 55.567 52.037 0.119 0.000 0.627 216 A CB -0.918 18.001 19.000 -0.135 0.000 0.818 216 A HN 0.277 8.467 8.150 0.067 0.000 0.445 217 A N -3.219 119.580 122.820 -0.034 0.000 1.972 217 A HA -0.327 nan 4.320 nan 0.000 0.219 217 A C 1.567 179.328 177.584 0.295 0.000 1.169 217 A CA 2.918 54.997 52.037 0.071 0.000 0.635 217 A CB -0.826 18.086 19.000 -0.147 0.000 0.810 217 A HN -0.085 7.986 8.150 -0.131 0.000 0.446 218 H N -0.503 118.637 119.070 0.117 0.000 2.284 218 H HA -0.245 nan 4.556 nan 0.000 0.304 218 H C 2.226 177.519 175.328 -0.058 0.000 1.069 218 H CA 3.624 59.721 56.048 0.081 0.000 1.327 218 H CB 0.312 30.139 29.762 0.109 0.000 1.387 218 H HN -0.746 7.578 8.280 0.274 0.120 0.498 219 E N -1.147 119.202 120.200 0.248 0.000 2.085 219 E HA -0.340 nan 4.350 nan 0.000 0.194 219 E C 2.641 179.204 176.600 -0.062 0.000 0.994 219 E CA 2.522 58.999 56.400 0.128 0.000 0.801 219 E CB -0.401 29.299 29.700 -0.000 0.000 0.743 219 E HN -0.239 8.321 8.360 0.334 0.000 0.453 220 L N -3.010 118.140 121.223 -0.122 0.000 2.349 220 L HA -0.176 nan 4.340 nan 0.000 0.220 220 L C 1.933 178.551 176.870 -0.420 0.000 1.130 220 L CA 1.633 56.313 54.840 -0.267 0.000 0.791 220 L CB -1.378 40.391 42.059 -0.483 0.000 0.918 220 L HN 0.247 8.448 8.230 -0.048 0.000 0.444 221 G N -2.999 105.488 108.800 -0.522 0.000 2.394 221 G HA2 -0.186 nan 3.960 nan 0.000 0.215 221 G HA3 -0.186 nan 3.960 nan 0.000 0.215 221 G C 1.346 175.937 174.900 -0.515 0.000 1.165 221 G CA 1.787 46.378 45.100 -0.849 0.000 0.784 221 G HN -0.128 7.767 8.290 -0.344 0.189 0.535 222 H N 2.213 121.116 119.070 -0.278 0.000 2.389 222 H HA -0.074 nan 4.556 nan 0.000 0.299 222 H C 3.289 178.551 175.328 -0.109 0.000 1.081 222 H CA 2.418 58.343 56.048 -0.206 0.000 1.345 222 H CB -0.267 29.377 29.762 -0.197 0.000 1.393 222 H HN -0.362 7.547 8.280 -0.446 0.104 0.520 223 S N 0.540 116.279 115.700 0.064 0.000 2.469 223 S HA -0.196 nan 4.470 nan 0.000 0.238 223 S C 0.359 175.174 174.600 0.359 0.000 0.998 223 S CA 3.817 62.142 58.200 0.208 0.000 0.957 223 S CB -0.333 62.995 63.200 0.213 0.000 0.764 223 S HN -0.068 8.142 8.310 -0.009 0.095 0.514 224 L N -4.398 116.921 121.223 0.161 0.000 2.616 224 L HA 0.082 nan 4.340 nan 0.000 0.229 224 L C 0.078 177.047 176.870 0.166 0.000 1.110 224 L CA -0.167 54.846 54.840 0.288 0.000 0.884 224 L CB 0.394 42.514 42.059 0.103 0.000 1.115 224 L HN -0.596 7.419 8.230 -0.045 0.189 0.481 225 G N -2.584 106.219 108.800 0.005 0.000 2.211 225 G HA2 -0.299 nan 3.960 nan 0.000 0.201 225 G HA3 -0.299 nan 3.960 nan 0.000 0.201 225 G C -0.259 174.595 174.900 -0.077 0.000 0.997 225 G CA -0.396 44.668 45.100 -0.060 0.000 0.652 225 G HN -0.490 7.604 8.290 -0.006 0.192 0.500 226 L N -0.178 120.976 121.223 -0.115 0.000 2.476 226 L HA 0.161 nan 4.340 nan 0.000 0.255 226 L C -0.118 176.711 176.870 -0.068 0.000 1.218 226 L CA 0.628 55.390 54.840 -0.131 0.000 0.819 226 L CB 0.881 42.795 42.059 -0.241 0.000 1.119 226 L HN -0.162 7.972 8.230 -0.161 0.000 0.485 227 S N -0.706 114.958 115.700 -0.061 0.000 2.810 227 S HA 0.312 nan 4.470 nan 0.000 0.315 227 S C -1.187 173.414 174.600 0.002 0.000 1.138 227 S CA -1.130 57.049 58.200 -0.035 0.000 0.889 227 S CB 1.959 65.118 63.200 -0.069 0.000 1.236 227 S HN -0.071 8.203 8.310 -0.061 0.000 0.548 228 H N 0.723 119.844 119.070 0.085 0.000 2.852 228 H HA 0.009 nan 4.556 nan 0.000 0.362 228 H C -1.332 174.006 175.328 0.016 0.000 1.122 228 H CA 0.747 56.822 56.048 0.046 0.000 1.419 228 H CB 0.613 30.402 29.762 0.046 0.000 1.401 228 H HN 0.037 8.219 8.280 -0.164 0.000 0.609 229 S N 1.365 117.172 115.700 0.177 0.000 2.718 229 S HA 0.219 nan 4.470 nan 0.000 0.300 229 S C 0.405 175.078 174.600 0.120 0.000 1.117 229 S CA -1.491 56.794 58.200 0.142 0.000 1.002 229 S CB 2.153 65.458 63.200 0.174 0.000 1.092 229 S HN -0.124 8.193 8.310 0.194 0.109 0.542 230 T N -3.923 110.725 114.554 0.158 0.000 3.054 230 T HA 0.259 nan 4.350 nan 0.000 0.255 230 T C 0.072 174.978 174.700 0.344 0.000 1.035 230 T CA -0.591 61.627 62.100 0.196 0.000 0.941 230 T CB 0.141 69.080 68.868 0.118 0.000 1.026 230 T HN 0.086 8.411 8.240 0.141 0.000 0.533 231 D N 3.534 124.113 120.400 0.297 0.000 2.339 231 D HA 0.171 nan 4.640 nan 0.000 0.241 231 D C 0.558 176.913 176.300 0.091 0.000 1.183 231 D CA -0.297 53.802 54.000 0.166 0.000 0.859 231 D CB 1.348 42.209 40.800 0.102 0.000 1.067 231 D HN -0.347 8.126 8.370 0.268 0.058 0.484 232 I N 6.355 126.779 120.570 -0.243 0.000 2.657 232 I HA -0.286 nan 4.170 nan 0.000 0.261 232 I C -0.577 175.283 176.117 -0.429 0.000 1.212 232 I CA 1.155 61.958 61.300 -0.828 0.000 1.453 232 I CB 0.371 38.008 38.000 -0.604 0.000 1.092 232 I HN 0.458 8.604 8.210 -0.106 0.000 0.452 233 G N -3.102 105.586 108.800 -0.187 0.000 3.088 233 G HA2 0.081 nan 3.960 nan 0.000 0.217 233 G HA3 0.081 nan 3.960 nan 0.000 0.217 233 G C -0.975 173.893 174.900 -0.054 0.000 1.159 233 G CA -0.657 44.371 45.100 -0.120 0.000 0.760 233 G HN -0.712 7.648 8.290 -0.121 -0.143 0.550 234 A N 0.262 123.090 122.820 0.014 0.000 2.340 234 A HA 0.197 nan 4.320 nan 0.000 0.268 234 A C 0.691 178.346 177.584 0.118 0.000 1.100 234 A CA -0.741 51.341 52.037 0.075 0.000 0.803 234 A CB 1.007 20.086 19.000 0.132 0.000 1.043 234 A HN -0.378 7.612 8.150 0.024 0.174 0.488 235 L N 2.432 123.718 121.223 0.105 0.000 2.191 235 L HA -0.215 nan 4.340 nan 0.000 0.212 235 L C 1.720 178.766 176.870 0.292 0.000 1.103 235 L CA 3.078 58.010 54.840 0.154 0.000 0.769 235 L CB 0.032 42.157 42.059 0.110 0.000 0.908 235 L HN 0.705 9.405 8.230 0.067 -0.429 0.438 236 M N -3.724 116.008 119.600 0.220 0.000 2.659 236 M HA -0.082 nan 4.480 nan 0.000 0.243 236 M C 0.422 176.901 176.300 0.298 0.000 1.111 236 M CA -1.781 53.595 55.300 0.126 0.000 1.070 236 M CB -1.997 30.622 32.600 0.031 0.000 1.525 236 M HN -0.818 7.756 8.290 0.192 -0.169 0.517 237 Y N 3.846 124.260 120.300 0.191 0.000 2.702 237 Y HA -0.254 nan 4.550 nan 0.000 0.336 237 Y C -2.016 173.913 175.900 0.047 0.000 1.235 237 Y CA 1.126 59.288 58.100 0.102 0.000 1.492 237 Y CB -0.141 38.350 38.460 0.052 0.000 1.308 237 Y HN -0.680 7.773 8.280 0.418 0.078 0.589 238 P HA -0.149 nan 4.420 nan 0.000 0.216 238 P C -1.641 175.486 177.300 -0.289 0.000 1.150 238 P CA 1.637 64.347 63.100 -0.649 0.000 0.843 238 P CB 0.152 31.471 31.700 -0.636 0.000 0.787 239 S N -1.824 113.844 115.700 -0.055 0.000 2.621 239 S HA -0.008 nan 4.470 nan 0.000 0.302 239 S C -1.168 173.545 174.600 0.189 0.000 1.093 239 S CA -1.037 57.221 58.200 0.098 0.000 1.017 239 S CB 1.564 64.862 63.200 0.162 0.000 1.077 239 S HN -0.620 7.702 8.310 0.020 0.000 0.517 240 Y N 0.901 121.232 120.300 0.051 0.000 2.511 240 Y HA -0.126 nan 4.550 nan 0.000 0.332 240 Y C -0.781 175.206 175.900 0.145 0.000 1.177 240 Y CA 1.296 59.452 58.100 0.092 0.000 1.422 240 Y CB 0.752 39.274 38.460 0.104 0.000 1.271 240 Y HN -0.079 8.353 8.280 0.254 0.000 0.550 241 T N 5.246 119.514 114.554 -0.478 0.000 2.956 241 T HA 0.160 nan 4.350 nan 0.000 0.312 241 T C -2.493 171.931 174.700 -0.460 0.000 1.151 241 T CA -1.297 60.608 62.100 -0.324 0.000 1.024 241 T CB 2.711 71.480 68.868 -0.164 0.000 1.140 241 T HN -0.132 7.740 8.240 -0.613 0.000 0.473 242 F N 2.706 122.398 119.950 -0.431 0.000 2.588 242 F HA 0.465 nan 4.527 nan 0.000 0.318 242 F C -0.762 174.941 175.800 -0.161 0.000 1.155 242 F CA -0.423 57.383 58.000 -0.324 0.000 0.967 242 F CB 1.918 40.750 39.000 -0.281 0.000 1.236 242 F HN 0.024 8.277 8.300 -0.079 0.000 0.455 243 S N 6.381 121.656 115.700 -0.708 0.000 2.502 243 S HA 0.095 nan 4.470 nan 0.000 0.228 243 S C 0.578 174.810 174.600 -0.613 0.000 1.061 243 S CA 0.339 58.263 58.200 -0.460 0.000 0.935 243 S CB 1.887 64.882 63.200 -0.342 0.000 0.809 243 S HN 0.510 8.234 8.310 -0.978 0.000 0.510 244 G N 1.458 109.401 108.800 -1.428 0.000 3.505 244 G HA2 -0.154 nan 3.960 nan 0.000 0.210 244 G HA3 -0.154 nan 3.960 nan 0.000 0.210 244 G C -1.913 172.489 174.900 -0.831 0.000 1.047 244 G CA -0.053 44.316 45.100 -1.219 0.000 0.884 244 G HN -0.158 6.975 8.290 -1.929 0.000 0.434 245 D N 0.326 120.386 120.400 -0.566 0.000 2.780 245 D HA 0.289 nan 4.640 nan 0.000 0.242 245 D C -1.167 174.978 176.300 -0.259 0.000 1.135 245 D CA -0.449 53.390 54.000 -0.269 0.000 0.859 245 D CB 2.368 43.089 40.800 -0.132 0.000 1.530 245 D HN -0.548 7.487 8.370 -0.558 0.000 0.493 246 V N 2.980 122.835 119.914 -0.099 0.000 2.370 246 V HA 0.441 nan 4.120 nan 0.000 0.283 246 V C -1.626 174.421 176.094 -0.078 0.000 1.023 246 V CA -1.894 60.349 62.300 -0.095 0.000 0.857 246 V CB 0.888 32.674 31.823 -0.060 0.000 0.985 246 V HN 0.278 8.475 8.190 0.011 0.000 0.443 247 Q N 3.496 123.217 119.800 -0.131 0.000 2.418 247 Q HA 0.257 nan 4.340 nan 0.000 0.282 247 Q C -1.441 174.451 176.000 -0.179 0.000 1.044 247 Q CA -1.197 54.518 55.803 -0.147 0.000 0.813 247 Q CB 3.581 32.253 28.738 -0.110 0.000 1.428 247 Q HN 0.288 8.473 8.270 -0.143 0.000 0.402 248 L N 0.663 121.747 121.223 -0.233 0.000 2.426 248 L HA 0.099 nan 4.340 nan 0.000 0.271 248 L C -0.058 176.743 176.870 -0.115 0.000 1.169 248 L CA 0.102 54.806 54.840 -0.228 0.000 0.836 248 L CB 0.316 42.185 42.059 -0.316 0.000 1.112 248 L HN 0.172 8.254 8.230 -0.246 0.000 0.465 249 A N 2.170 124.953 122.820 -0.063 0.000 2.246 249 A HA 0.259 nan 4.320 nan 0.000 0.291 249 A C -0.142 177.438 177.584 -0.006 0.000 1.103 249 A CA -1.175 50.844 52.037 -0.029 0.000 0.844 249 A CB 1.570 20.567 19.000 -0.006 0.000 1.136 249 A HN 0.346 8.852 8.150 -0.051 -0.387 0.500 250 Q N -0.387 119.414 119.800 0.003 0.000 2.226 250 Q HA -0.361 nan 4.340 nan 0.000 0.204 250 Q C 1.445 177.469 176.000 0.039 0.000 0.975 250 Q CA 3.065 58.878 55.803 0.017 0.000 0.866 250 Q CB -0.279 28.467 28.738 0.013 0.000 0.915 250 Q HN 0.420 8.688 8.270 -0.004 0.000 0.440 251 D N -3.243 117.185 120.400 0.047 0.000 2.183 251 D HA -0.207 nan 4.640 nan 0.000 0.203 251 D C 1.989 178.347 176.300 0.096 0.000 0.969 251 D CA 3.471 57.511 54.000 0.067 0.000 0.842 251 D CB -0.401 40.442 40.800 0.072 0.000 0.957 251 D HN 0.374 8.741 8.370 0.038 0.025 0.484 252 D N -0.001 120.465 120.400 0.110 0.000 2.103 252 D HA -0.171 nan 4.640 nan 0.000 0.199 252 D C 2.488 178.926 176.300 0.231 0.000 0.978 252 D CA 3.352 57.471 54.000 0.199 0.000 0.829 252 D CB -0.048 40.848 40.800 0.160 0.000 0.981 252 D HN -0.790 7.530 8.370 0.077 0.096 0.464 253 I N 0.406 121.054 120.570 0.129 0.000 2.179 253 I HA -0.577 nan 4.170 nan 0.000 0.242 253 I C 1.803 177.999 176.117 0.131 0.000 1.088 253 I CA 4.143 65.518 61.300 0.124 0.000 1.357 253 I CB -0.196 37.841 38.000 0.061 0.000 1.051 253 I HN -0.262 7.994 8.210 0.077 0.000 0.409 254 D N -0.720 119.740 120.400 0.099 0.000 2.117 254 D HA -0.208 nan 4.640 nan 0.000 0.198 254 D C 2.775 179.128 176.300 0.088 0.000 0.982 254 D CA 3.538 57.587 54.000 0.081 0.000 0.828 254 D CB -0.675 40.160 40.800 0.059 0.000 0.967 254 D HN -0.138 8.283 8.370 0.085 0.000 0.464 255 G N -0.286 108.575 108.800 0.102 0.000 2.446 255 G HA2 -0.289 nan 3.960 nan 0.000 0.217 255 G HA3 -0.289 nan 3.960 nan 0.000 0.217 255 G C 1.354 176.315 174.900 0.102 0.000 1.168 255 G CA 1.903 47.055 45.100 0.086 0.000 0.771 255 G HN -0.258 7.991 8.290 0.109 0.107 0.551 256 I N 1.458 122.144 120.570 0.194 0.000 2.252 256 I HA -0.306 nan 4.170 nan 0.000 0.245 256 I C 1.264 177.527 176.117 0.244 0.000 1.102 256 I CA 1.479 62.931 61.300 0.254 0.000 1.385 256 I CB 0.204 38.468 38.000 0.439 0.000 1.064 256 I HN 0.099 8.459 8.210 0.249 0.000 0.414 257 Q N -1.393 118.524 119.800 0.196 0.000 2.297 257 Q HA -0.318 nan 4.340 nan 0.000 0.204 257 Q C 2.768 178.818 176.000 0.083 0.000 0.962 257 Q CA 2.876 58.773 55.803 0.158 0.000 0.879 257 Q CB -0.379 28.436 28.738 0.128 0.000 0.947 257 Q HN -0.201 8.182 8.270 0.189 0.000 0.462 258 A N 0.442 123.291 122.820 0.048 0.000 1.940 258 A HA -0.209 nan 4.320 nan 0.000 0.219 258 A C 0.843 178.388 177.584 -0.065 0.000 1.176 258 A CA 2.871 54.907 52.037 -0.002 0.000 0.631 258 A CB -0.674 18.322 19.000 -0.007 0.000 0.814 258 A HN -0.089 8.077 8.150 0.067 0.024 0.446 259 I N -4.995 115.492 120.570 -0.138 0.000 2.480 259 I HA -0.216 nan 4.170 nan 0.000 0.251 259 I C 1.207 177.010 176.117 -0.524 0.000 1.124 259 I CA 2.828 63.898 61.300 -0.383 0.000 1.444 259 I CB 0.888 38.529 38.000 -0.598 0.000 1.098 259 I HN -0.772 7.380 8.210 -0.077 0.011 0.428 260 Y N -4.701 115.635 120.300 0.060 0.000 2.426 260 Y HA 0.049 nan 4.550 nan 0.000 0.249 260 Y C 0.031 175.968 175.900 0.061 0.000 1.103 260 Y CA -0.338 57.803 58.100 0.068 0.000 1.256 260 Y CB 1.534 40.050 38.460 0.093 0.000 1.208 260 Y HN -0.639 7.639 8.280 -0.003 0.000 0.519 261 G N -0.613 108.283 108.800 0.160 0.000 2.746 261 G HA2 -0.317 nan 3.960 nan 0.000 0.685 261 G HA3 -0.317 nan 3.960 nan 0.000 0.685 261 G C -1.544 173.435 174.900 0.132 0.000 1.350 261 G CA -0.601 44.571 45.100 0.119 0.000 0.837 261 G HN -0.198 8.044 8.290 0.122 0.122 0.564 262 R N 0.023 120.581 120.500 0.096 0.000 2.734 262 R HA -0.041 nan 4.340 nan 0.000 0.266 262 R C 0.396 176.749 176.300 0.088 0.000 1.044 262 R CA -0.082 56.071 56.100 0.088 0.000 1.128 262 R CB 0.513 30.851 30.300 0.063 0.000 1.010 262 R HN 0.140 8.456 8.270 0.078 0.000 0.461 263 S N 0.000 115.750 115.700 0.084 0.000 2.498 263 S HA 0.000 nan 4.470 nan 0.000 0.327 263 S CA 0.000 58.244 58.200 0.073 0.000 1.107 263 S CB 0.000 63.241 63.200 0.069 0.000 0.593 263 S HN 0.000 8.360 8.310 0.084 0.000 0.517