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 2woa_1_B DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDFHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYGD PKE 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 105 M HA 0.000 nan 4.480 nan 0.000 0.227 105 M C 0.000 176.257 176.300 -0.071 0.000 1.140 105 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 105 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 106 G N 1.508 110.262 108.800 -0.077 0.000 2.583 106 G HA2 0.606 4.500 3.960 -0.111 0.000 0.275 106 G HA3 0.606 4.500 3.960 -0.111 0.000 0.275 106 G C -2.508 172.329 174.900 -0.105 0.000 1.342 106 G CA -0.953 44.096 45.100 -0.085 0.000 1.030 106 G HN 0.678 nan 8.290 nan 0.000 0.520 107 P HA 0.265 nan 4.420 nan 0.000 0.269 107 P C -0.187 177.009 177.300 -0.175 0.000 1.209 107 P CA -0.006 63.005 63.100 -0.149 0.000 0.776 107 P CB 1.148 32.742 31.700 -0.176 0.000 0.876 108 V N -1.366 118.447 119.914 -0.168 0.000 3.130 108 V HA 0.560 4.614 4.120 -0.111 0.000 0.310 108 V C -1.056 175.021 176.094 -0.029 0.000 1.158 108 V CA -1.411 60.827 62.300 -0.103 0.000 1.029 108 V CB 1.519 33.232 31.823 -0.184 0.000 1.057 108 V HN 0.395 nan 8.190 nan 0.000 0.436 109 W N 1.597 123.095 121.300 0.329 0.000 2.304 109 W HA 0.559 5.142 4.660 -0.129 0.000 0.313 109 W C 1.600 178.285 176.519 0.276 0.000 1.323 109 W CA -0.332 57.174 57.345 0.269 0.000 1.223 109 W CB 0.771 30.379 29.460 0.246 0.000 1.237 109 W HN 0.584 nan 8.180 nan 0.000 0.535 110 R N 2.126 122.843 120.500 0.363 0.000 2.119 110 R HA -0.043 4.231 4.340 -0.111 0.000 0.222 110 R C 0.535 176.950 176.300 0.192 0.000 1.088 110 R CA 0.642 56.880 56.100 0.229 0.000 0.984 110 R CB -0.156 30.218 30.300 0.123 0.000 0.884 110 R HN 0.404 nan 8.270 nan 0.000 0.447 111 K N 0.514 121.060 120.400 0.243 0.000 2.143 111 K HA 0.160 4.414 4.320 -0.111 0.000 0.272 111 K C -0.214 176.527 176.600 0.235 0.000 1.001 111 K CA -0.330 56.047 56.287 0.149 0.000 0.915 111 K CB 1.113 33.701 32.500 0.146 0.000 1.047 111 K HN 0.120 nan 8.250 nan 0.000 0.458 112 H N 0.364 119.473 119.070 0.064 0.000 2.548 112 H HA -0.037 4.454 4.556 -0.109 0.000 0.268 112 H C -0.560 174.698 175.328 -0.116 0.000 0.975 112 H CA -0.062 55.964 56.048 -0.037 0.000 1.195 112 H CB 0.194 29.945 29.762 -0.017 0.000 1.397 112 H HN 0.543 nan 8.280 nan 0.000 0.572 113 Y N 1.718 121.981 120.300 -0.061 0.000 2.434 113 Y HA 0.336 4.825 4.550 -0.101 0.000 0.341 113 Y C -0.868 174.920 175.900 -0.187 0.000 0.965 113 Y CA -0.738 57.276 58.100 -0.144 0.000 1.205 113 Y CB 0.048 38.456 38.460 -0.085 0.000 1.121 113 Y HN -0.051 nan 8.280 nan 0.000 0.507 114 I N 5.232 125.512 120.570 -0.484 0.000 2.530 114 I HA 0.396 4.499 4.170 -0.111 0.000 0.297 114 I C -0.184 175.700 176.117 -0.388 0.000 1.011 114 I CA -0.816 60.226 61.300 -0.430 0.000 1.107 114 I CB 2.315 39.989 38.000 -0.544 0.000 1.285 114 I HN 0.555 nan 8.210 nan 0.000 0.436 115 T N 2.067 116.467 114.554 -0.256 0.000 2.918 115 T HA 0.678 4.962 4.350 -0.111 0.000 0.286 115 T C -0.781 173.849 174.700 -0.115 0.000 1.026 115 T CA -0.596 61.377 62.100 -0.212 0.000 1.031 115 T CB 1.626 70.410 68.868 -0.140 0.000 1.046 115 T HN 0.520 nan 8.240 nan 0.000 0.479 116 Y N -0.305 119.850 120.300 -0.241 0.000 2.605 116 Y HA 0.858 5.380 4.550 -0.048 0.000 0.343 116 Y C -0.585 175.277 175.900 -0.062 0.000 1.036 116 Y CA -1.595 56.412 58.100 -0.155 0.000 1.065 116 Y CB 1.789 40.101 38.460 -0.247 0.000 1.288 116 Y HN 0.995 nan 8.280 nan 0.000 0.481 117 R N 2.356 122.924 120.500 0.114 0.000 2.584 117 R HA 0.584 4.857 4.340 -0.111 0.000 0.276 117 R C -2.095 174.282 176.300 0.128 0.000 1.046 117 R CA -0.749 55.369 56.100 0.030 0.000 0.906 117 R CB 1.671 31.976 30.300 0.010 0.000 1.215 117 R HN 0.944 nan 8.270 nan 0.000 0.449 118 I N 4.543 125.154 120.570 0.068 0.000 2.281 118 I HA 0.065 4.169 4.170 -0.111 0.000 0.293 118 I C 1.076 177.154 176.117 -0.065 0.000 1.085 118 I CA -0.298 60.983 61.300 -0.032 0.000 1.257 118 I CB 1.116 39.003 38.000 -0.189 0.000 1.430 118 I HN 0.756 nan 8.210 nan 0.000 0.489 119 N N 5.521 124.214 118.700 -0.013 0.000 2.120 119 N HA -0.158 4.516 4.740 -0.111 0.000 0.188 119 N C 0.186 175.705 175.510 0.015 0.000 1.024 119 N CA 1.323 54.384 53.050 0.018 0.000 0.852 119 N CB 0.277 38.787 38.487 0.039 0.000 1.003 119 N HN 0.797 nan 8.380 nan 0.000 0.424 120 N N -2.331 116.356 118.700 -0.022 0.000 2.961 120 N HA 0.056 4.730 4.740 -0.111 0.000 0.245 120 N C -1.941 173.538 175.510 -0.052 0.000 1.404 120 N CA -0.587 52.484 53.050 0.036 0.000 0.880 120 N CB 0.391 38.936 38.487 0.097 0.000 1.461 120 N HN -0.044 nan 8.380 nan 0.000 0.510 121 Y N -0.092 120.226 120.300 0.029 0.000 2.352 121 Y HA 0.366 4.856 4.550 -0.100 0.000 0.339 121 Y C 1.184 176.862 175.900 -0.370 0.000 0.992 121 Y CA -0.472 57.529 58.100 -0.165 0.000 1.100 121 Y CB 1.872 40.258 38.460 -0.123 0.000 1.192 121 Y HN 0.600 nan 8.280 nan 0.000 0.458 122 T N 4.952 119.011 114.554 -0.824 0.000 2.940 122 T HA 0.074 4.358 4.350 -0.111 0.000 0.309 122 T C -1.468 173.077 174.700 -0.259 0.000 1.056 122 T CA -1.298 60.410 62.100 -0.654 0.000 1.137 122 T CB 0.613 68.875 68.868 -1.011 0.000 0.976 122 T HN 0.530 nan 8.240 nan 0.000 0.547 123 P HA 0.133 nan 4.420 nan 0.000 0.245 123 P C 0.277 177.550 177.300 -0.045 0.000 1.212 123 P CA 0.263 63.334 63.100 -0.049 0.000 0.774 123 P CB 0.269 31.972 31.700 0.004 0.000 0.999 124 D N -0.346 120.001 120.400 -0.089 0.000 2.317 124 D HA 0.074 4.647 4.640 -0.111 0.000 0.211 124 D C 1.029 177.214 176.300 -0.191 0.000 0.966 124 D CA 0.994 54.901 54.000 -0.154 0.000 0.876 124 D CB 0.059 40.641 40.800 -0.363 0.000 0.927 124 D HN 0.309 nan 8.370 nan 0.000 0.519 125 M N -0.075 119.436 119.600 -0.148 0.000 2.575 125 M HA 0.248 4.661 4.480 -0.111 0.000 0.284 125 M C -0.599 175.651 176.300 -0.084 0.000 1.253 125 M CA -0.957 54.275 55.300 -0.114 0.000 0.861 125 M CB 2.195 34.729 32.600 -0.111 0.000 1.733 125 M HN -0.376 nan 8.290 nan 0.000 0.462 126 N N 1.178 119.840 118.700 -0.063 0.000 2.441 126 N HA 0.100 4.774 4.740 -0.111 0.000 0.251 126 N C 0.657 176.117 175.510 -0.083 0.000 1.242 126 N CA 0.222 53.230 53.050 -0.070 0.000 0.898 126 N CB 0.863 39.318 38.487 -0.053 0.000 1.100 126 N HN 0.574 nan 8.380 nan 0.000 0.443 127 R N 1.131 121.535 120.500 -0.161 0.000 2.096 127 R HA -0.148 4.126 4.340 -0.111 0.000 0.235 127 R C 1.643 177.892 176.300 -0.084 0.000 1.127 127 R CA 1.127 57.066 56.100 -0.269 0.000 0.968 127 R CB -0.042 29.889 30.300 -0.616 0.000 0.861 127 R HN 0.689 nan 8.270 nan 0.000 0.440 128 E N 1.068 121.231 120.200 -0.061 0.000 2.153 128 E HA -0.202 4.082 4.350 -0.111 0.000 0.194 128 E C 0.786 177.422 176.600 0.061 0.000 0.988 128 E CA 1.340 57.745 56.400 0.007 0.000 0.811 128 E CB -0.175 29.515 29.700 -0.016 0.000 0.746 128 E HN 0.264 nan 8.360 nan 0.000 0.466 129 D N 1.015 121.432 120.400 0.029 0.000 2.162 129 D HA -0.041 4.533 4.640 -0.111 0.000 0.203 129 D C 2.234 178.599 176.300 0.108 0.000 0.967 129 D CA 0.795 54.825 54.000 0.050 0.000 0.840 129 D CB -0.017 40.775 40.800 -0.013 0.000 0.972 129 D HN 0.087 nan 8.370 nan 0.000 0.482 130 V N 1.612 121.585 119.914 0.099 0.000 2.295 130 V HA -0.214 3.839 4.120 -0.111 0.000 0.246 130 V C 1.896 178.095 176.094 0.175 0.000 1.049 130 V CA 1.673 64.044 62.300 0.119 0.000 1.024 130 V CB -0.382 31.551 31.823 0.184 0.000 0.648 130 V HN 0.046 nan 8.190 nan 0.000 0.447 131 D N -1.028 119.522 120.400 0.251 0.000 2.133 131 D HA -0.234 4.340 4.640 -0.111 0.000 0.195 131 D C 1.911 178.341 176.300 0.216 0.000 0.997 131 D CA 1.793 55.944 54.000 0.253 0.000 0.840 131 D CB -0.318 40.626 40.800 0.239 0.000 0.947 131 D HN 0.597 nan 8.370 nan 0.000 0.452 132 Y N 1.234 121.578 120.300 0.073 0.000 2.163 132 Y HA -0.128 4.362 4.550 -0.100 0.000 0.288 132 Y C 2.270 178.190 175.900 0.034 0.000 1.136 132 Y CA 1.750 59.874 58.100 0.041 0.000 1.147 132 Y CB -0.389 38.070 38.460 -0.003 0.000 0.987 132 Y HN -0.048 nan 8.280 nan 0.000 0.509 133 A N 0.640 123.537 122.820 0.128 0.000 1.883 133 A HA -0.196 4.058 4.320 -0.111 0.000 0.217 133 A C 2.140 179.739 177.584 0.026 0.000 1.186 133 A CA 2.070 54.157 52.037 0.084 0.000 0.624 133 A CB -0.972 18.099 19.000 0.119 0.000 0.822 133 A HN 0.502 nan 8.150 nan 0.000 0.444 134 I N -0.562 119.999 120.570 -0.015 0.000 2.202 134 I HA -0.180 3.923 4.170 -0.111 0.000 0.242 134 I C 2.530 178.626 176.117 -0.034 0.000 1.091 134 I CA 1.693 62.941 61.300 -0.087 0.000 1.368 134 I CB -1.367 36.617 38.000 -0.027 0.000 1.058 134 I HN 0.443 nan 8.210 nan 0.000 0.410 135 R N 1.249 121.784 120.500 0.059 0.000 2.094 135 R HA -0.200 4.073 4.340 -0.111 0.000 0.239 135 R C 2.287 178.587 176.300 -0.000 0.000 1.137 135 R CA 1.598 57.757 56.100 0.099 0.000 0.943 135 R CB 0.019 30.366 30.300 0.078 0.000 0.850 135 R HN 0.200 nan 8.270 nan 0.000 0.433 136 K N 0.049 120.348 120.400 -0.168 0.000 2.097 136 K HA -0.091 4.163 4.320 -0.111 0.000 0.206 136 K C 1.997 178.654 176.600 0.095 0.000 1.049 136 K CA 1.277 57.477 56.287 -0.145 0.000 0.933 136 K CB -0.352 31.878 32.500 -0.450 0.000 0.717 136 K HN 0.295 nan 8.250 nan 0.000 0.442 137 A N 0.751 123.612 122.820 0.069 0.000 1.902 137 A HA -0.133 4.121 4.320 -0.111 0.000 0.217 137 A C 2.057 179.513 177.584 -0.213 0.000 1.181 137 A CA 1.242 53.180 52.037 -0.165 0.000 0.623 137 A CB -0.681 18.099 19.000 -0.368 0.000 0.818 137 A HN 0.172 nan 8.150 nan 0.000 0.443 138 F N -0.094 119.744 119.950 -0.187 0.000 2.186 138 F HA -0.148 4.452 4.527 0.122 0.000 0.299 138 F C 2.594 178.391 175.800 -0.004 0.000 1.090 138 F CA 1.643 59.473 58.000 -0.284 0.000 1.307 138 F CB -0.481 38.213 39.000 -0.511 0.000 1.019 138 F HN 0.383 nan 8.300 nan 0.000 0.489 139 Q N 0.358 120.267 119.800 0.181 0.000 2.124 139 Q HA -0.170 4.103 4.340 -0.111 0.000 0.202 139 Q C 2.207 178.263 176.000 0.093 0.000 0.977 139 Q CA 1.725 57.618 55.803 0.151 0.000 0.850 139 Q CB -0.214 28.568 28.738 0.072 0.000 0.901 139 Q HN 0.273 nan 8.270 nan 0.000 0.429 140 V N -0.107 119.802 119.914 -0.008 0.000 2.380 140 V HA -0.277 3.777 4.120 -0.111 0.000 0.251 140 V C 1.510 177.454 176.094 -0.250 0.000 1.063 140 V CA 2.144 64.341 62.300 -0.173 0.000 1.055 140 V CB -0.597 30.996 31.823 -0.383 0.000 0.657 140 V HN 0.522 nan 8.190 nan 0.000 0.455 141 W N -0.035 121.322 121.300 0.095 0.000 2.576 141 W HA -0.036 4.502 4.660 -0.202 0.000 0.275 141 W C 2.811 179.464 176.519 0.224 0.000 1.241 141 W CA 0.848 58.277 57.345 0.140 0.000 1.328 141 W CB -0.537 28.983 29.460 0.099 0.000 1.092 141 W HN 0.275 nan 8.180 nan 0.000 0.586 142 S N 0.259 116.259 115.700 0.501 0.000 2.419 142 S HA -0.177 4.226 4.470 -0.111 0.000 0.233 142 S C 1.495 176.183 174.600 0.147 0.000 1.016 142 S CA 1.243 59.624 58.200 0.303 0.000 0.974 142 S CB -0.632 62.736 63.200 0.280 0.000 0.786 142 S HN 0.209 nan 8.310 nan 0.000 0.492 143 N N 1.615 120.391 118.700 0.126 0.000 2.459 143 N HA 0.002 4.675 4.740 -0.111 0.000 0.181 143 N C 1.387 176.934 175.510 0.061 0.000 1.046 143 N CA 1.319 54.410 53.050 0.067 0.000 0.904 143 N CB 0.115 38.623 38.487 0.035 0.000 0.964 143 N HN 0.679 nan 8.380 nan 0.000 0.444 144 V N -3.484 116.489 119.914 0.099 0.000 3.346 144 V HA 0.355 4.409 4.120 -0.111 0.000 0.309 144 V C 0.435 176.607 176.094 0.130 0.000 1.457 144 V CA -0.084 62.279 62.300 0.104 0.000 1.069 144 V CB -0.052 31.836 31.823 0.108 0.000 0.944 144 V HN 0.128 nan 8.190 nan 0.000 0.449 145 T N -3.041 111.574 114.554 0.103 0.000 2.865 145 T HA 0.631 4.915 4.350 -0.111 0.000 0.294 145 T C -2.717 171.944 174.700 -0.065 0.000 1.119 145 T CA -1.290 60.827 62.100 0.028 0.000 1.007 145 T CB 2.041 70.890 68.868 -0.032 0.000 1.225 145 T HN 0.012 nan 8.240 nan 0.000 0.515 146 P HA 0.299 nan 4.420 nan 0.000 0.257 146 P C 0.066 177.171 177.300 -0.324 0.000 1.325 146 P CA -0.252 62.725 63.100 -0.204 0.000 0.850 146 P CB 0.011 31.576 31.700 -0.224 0.000 1.324 147 L N 0.607 121.579 121.223 -0.418 0.000 2.417 147 L HA 0.242 4.516 4.340 -0.111 0.000 0.268 147 L C 0.840 177.319 176.870 -0.653 0.000 1.158 147 L CA -0.076 54.405 54.840 -0.598 0.000 0.819 147 L CB 0.374 41.955 42.059 -0.797 0.000 1.112 147 L HN -0.215 nan 8.230 nan 0.000 0.458 148 K N 3.160 123.116 120.400 -0.739 0.000 2.270 148 K HA 0.542 4.795 4.320 -0.111 0.000 0.255 148 K C -1.176 174.858 176.600 -0.943 0.000 0.936 148 K CA -0.429 55.470 56.287 -0.647 0.000 0.809 148 K CB 1.939 34.230 32.500 -0.349 0.000 1.131 148 K HN 0.182 nan 8.250 nan 0.000 0.427 149 F N 0.376 120.144 119.950 -0.303 0.000 2.460 149 F HA 0.333 4.839 4.527 -0.035 0.000 0.341 149 F C 0.222 175.842 175.800 -0.300 0.000 1.130 149 F CA -0.609 57.159 58.000 -0.387 0.000 0.962 149 F CB 1.946 40.646 39.000 -0.500 0.000 1.171 149 F HN 0.174 nan 8.300 nan 0.000 0.436 150 S N 2.616 118.166 115.700 -0.249 0.000 2.473 150 S HA 0.379 4.783 4.470 -0.111 0.000 0.307 150 S C -0.529 173.747 174.600 -0.540 0.000 1.094 150 S CA -1.018 57.002 58.200 -0.300 0.000 1.070 150 S CB 1.622 64.625 63.200 -0.328 0.000 1.019 150 S HN 0.558 nan 8.310 nan 0.000 0.480 151 K N 3.894 123.908 120.400 -0.643 0.000 2.297 151 K HA 0.459 4.712 4.320 -0.111 0.000 0.286 151 K C -0.417 175.926 176.600 -0.428 0.000 1.053 151 K CA -0.355 55.383 56.287 -0.915 0.000 0.940 151 K CB 0.155 32.279 32.500 -0.626 0.000 1.019 151 K HN 0.724 nan 8.250 nan 0.000 0.475 152 I N 0.978 121.330 120.570 -0.363 0.000 2.785 152 I HA 0.410 4.514 4.170 -0.111 0.000 0.302 152 I C -0.346 175.703 176.117 -0.112 0.000 1.069 152 I CA -0.993 60.203 61.300 -0.173 0.000 1.045 152 I CB 2.212 40.141 38.000 -0.118 0.000 1.236 152 I HN 0.509 nan 8.210 nan 0.000 0.429 153 N N 1.572 120.240 118.700 -0.052 0.000 2.227 153 N HA 0.099 4.773 4.740 -0.111 0.000 0.196 153 N C 0.072 175.583 175.510 0.003 0.000 1.142 153 N CA 0.493 53.537 53.050 -0.011 0.000 0.887 153 N CB 0.894 39.384 38.487 0.006 0.000 1.022 153 N HN 0.897 nan 8.380 nan 0.000 0.500 154 T N -2.576 111.975 114.554 -0.005 0.000 2.906 154 T HA 0.751 5.034 4.350 -0.111 0.000 0.295 154 T C 0.444 175.146 174.700 0.003 0.000 1.075 154 T CA -0.246 61.857 62.100 0.005 0.000 1.005 154 T CB 2.748 71.620 68.868 0.007 0.000 1.136 154 T HN 0.262 nan 8.240 nan 0.000 0.498 155 G N 0.822 109.628 108.800 0.011 0.000 2.728 155 G HA2 -0.026 3.867 3.960 -0.111 0.000 0.294 155 G HA3 -0.026 3.867 3.960 -0.111 0.000 0.294 155 G C -0.595 174.316 174.900 0.018 0.000 1.342 155 G CA -0.334 44.774 45.100 0.013 0.000 0.866 155 G HN 1.075 nan 8.290 nan 0.000 0.534 156 M N 1.104 120.719 119.600 0.025 0.000 2.144 156 M HA 0.635 5.048 4.480 -0.111 0.000 0.356 156 M C 0.611 176.932 176.300 0.035 0.000 1.217 156 M CA 0.096 55.417 55.300 0.036 0.000 1.087 156 M CB 0.843 33.469 32.600 0.043 0.000 1.609 156 M HN 1.458 nan 8.290 nan 0.000 0.467 157 A N 3.442 126.286 122.820 0.041 0.000 2.282 157 A HA 0.375 4.629 4.320 -0.111 0.000 0.319 157 A C 0.332 177.956 177.584 0.066 0.000 1.121 157 A CA -0.730 51.325 52.037 0.030 0.000 0.836 157 A CB 0.562 19.575 19.000 0.022 0.000 1.146 157 A HN 0.900 nan 8.150 nan 0.000 0.494 158 D N 0.127 120.545 120.400 0.031 0.000 2.097 158 D HA -0.025 4.548 4.640 -0.111 0.000 0.197 158 D C 0.160 176.562 176.300 0.170 0.000 0.984 158 D CA 1.708 55.749 54.000 0.068 0.000 0.826 158 D CB 0.033 40.691 40.800 -0.237 0.000 0.973 158 D HN 0.489 nan 8.370 nan 0.000 0.460 159 I N 1.435 122.078 120.570 0.122 0.000 2.382 159 I HA 0.146 4.250 4.170 -0.111 0.000 0.285 159 I C -0.766 175.493 176.117 0.237 0.000 1.007 159 I CA -0.773 60.662 61.300 0.226 0.000 1.142 159 I CB 2.095 40.250 38.000 0.258 0.000 1.289 159 I HN -0.182 nan 8.210 nan 0.000 0.453 160 L N 8.356 129.713 121.223 0.224 0.000 2.275 160 L HA 0.486 4.760 4.340 -0.111 0.000 0.288 160 L C -0.468 176.540 176.870 0.230 0.000 1.046 160 L CA -0.275 54.687 54.840 0.204 0.000 0.805 160 L CB 1.516 43.680 42.059 0.175 0.000 1.193 160 L HN 0.257 nan 8.230 nan 0.000 0.426 161 V N 6.129 126.159 119.914 0.194 0.000 2.383 161 V HA 0.514 4.568 4.120 -0.111 0.000 0.275 161 V C -0.301 175.822 176.094 0.048 0.000 1.036 161 V CA -0.483 61.906 62.300 0.149 0.000 0.889 161 V CB 1.548 33.430 31.823 0.099 0.000 0.985 161 V HN 0.528 nan 8.190 nan 0.000 0.459 162 V N 5.640 125.568 119.914 0.023 0.000 2.638 162 V HA 0.522 4.575 4.120 -0.111 0.000 0.306 162 V C -0.852 175.103 176.094 -0.232 0.000 1.052 162 V CA -0.632 61.620 62.300 -0.080 0.000 0.885 162 V CB 1.988 33.703 31.823 -0.179 0.000 0.999 162 V HN 0.659 nan 8.190 nan 0.000 0.424 163 F N 3.184 123.108 119.950 -0.043 0.000 2.415 163 F HA 0.832 5.315 4.527 -0.074 0.000 0.348 163 F C 0.508 176.286 175.800 -0.037 0.000 1.119 163 F CA -0.137 57.840 58.000 -0.039 0.000 1.069 163 F CB 1.812 40.753 39.000 -0.098 0.000 1.124 163 F HN 0.637 nan 8.300 nan 0.000 0.472 164 A N 4.049 126.936 122.820 0.112 0.000 2.609 164 A HA 0.898 5.152 4.320 -0.111 0.000 0.291 164 A C -1.165 176.511 177.584 0.153 0.000 1.096 164 A CA -1.098 50.959 52.037 0.033 0.000 0.684 164 A CB 1.894 20.718 19.000 -0.294 0.000 1.282 164 A HN 0.821 nan 8.150 nan 0.000 0.412 165 R N 0.437 121.041 120.500 0.173 0.000 2.854 165 R HA 0.811 5.085 4.340 -0.111 0.000 0.271 165 R C 0.660 177.140 176.300 0.300 0.000 0.996 165 R CA -0.099 56.151 56.100 0.249 0.000 0.961 165 R CB 0.980 31.383 30.300 0.171 0.000 1.182 165 R HN 2.380 nan 8.270 nan 0.000 0.479 166 G N 1.025 110.028 108.800 0.339 0.000 2.627 166 G HA2 -0.297 3.597 3.960 -0.111 0.000 0.312 166 G HA3 -0.297 3.597 3.960 -0.111 0.000 0.312 166 G C -0.088 175.012 174.900 0.334 0.000 1.299 166 G CA 0.210 45.483 45.100 0.289 0.000 0.989 166 G HN 1.086 nan 8.290 nan 0.000 0.547 167 A N 1.081 124.026 122.820 0.209 0.000 2.409 167 A HA 0.597 4.850 4.320 -0.111 0.000 0.267 167 A C 0.728 178.407 177.584 0.158 0.000 1.127 167 A CA 0.896 53.006 52.037 0.122 0.000 0.795 167 A CB -0.068 18.960 19.000 0.047 0.000 1.061 167 A HN 1.758 nan 8.150 nan 0.000 0.502 168 H N 1.738 120.805 119.070 -0.005 0.000 2.777 168 H HA 0.378 4.867 4.556 -0.111 0.000 0.244 168 H C 0.701 175.998 175.328 -0.052 0.000 1.185 168 H CA 0.286 56.327 56.048 -0.011 0.000 0.945 168 H CB -0.282 29.487 29.762 0.011 0.000 1.994 168 H HN 1.464 nan 8.280 nan 0.000 0.638 169 G N 2.498 111.123 108.800 -0.292 0.000 2.179 169 G HA2 -0.292 3.601 3.960 -0.111 0.000 0.220 169 G HA3 -0.292 3.601 3.960 -0.111 0.000 0.220 169 G C 0.342 174.925 174.900 -0.530 0.000 0.990 169 G CA 0.343 45.247 45.100 -0.327 0.000 0.646 169 G HN 0.566 nan 8.290 nan 0.000 0.517 170 D N -0.642 119.437 120.400 -0.535 0.000 2.479 170 D HA 0.387 4.961 4.640 -0.111 0.000 0.218 170 D C 1.150 177.266 176.300 -0.307 0.000 1.177 170 D CA -0.386 53.372 54.000 -0.403 0.000 0.830 170 D CB -0.719 40.105 40.800 0.039 0.000 1.014 170 D HN 0.747 nan 8.370 nan 0.000 0.503 171 F N -0.686 119.184 119.950 -0.133 0.000 2.656 171 F HA -0.231 4.229 4.527 -0.112 0.000 0.381 171 F C -0.148 175.346 175.800 -0.510 0.000 0.603 171 F CA 0.446 58.286 58.000 -0.267 0.000 1.335 171 F CB -2.304 36.532 39.000 -0.273 0.000 1.836 171 F HN 0.239 nan 8.300 nan 0.000 0.290 172 H N -0.185 118.827 119.070 -0.096 0.000 2.386 172 H HA 0.669 5.164 4.556 -0.102 0.000 0.232 172 H C 0.344 175.616 175.328 -0.093 0.000 1.416 172 H CA -0.013 55.957 56.048 -0.130 0.000 1.285 172 H CB 0.411 29.942 29.762 -0.384 0.000 1.625 172 H HN 0.345 nan 8.280 nan 0.000 0.521 173 A N 1.244 124.060 122.820 -0.007 0.000 2.540 173 A HA 0.158 4.411 4.320 -0.111 0.000 0.239 173 A C -0.219 177.466 177.584 0.169 0.000 1.061 173 A CA 0.030 52.100 52.037 0.056 0.000 0.758 173 A CB -0.168 18.871 19.000 0.066 0.000 0.991 173 A HN 0.377 nan 8.150 nan 0.000 0.502 174 F N 0.740 120.889 119.950 0.332 0.000 2.435 174 F HA 0.252 4.704 4.527 -0.125 0.000 0.316 174 F C 1.271 177.160 175.800 0.149 0.000 1.220 174 F CA 0.197 58.327 58.000 0.217 0.000 1.241 174 F CB 0.690 39.779 39.000 0.149 0.000 1.234 174 F HN 0.680 nan 8.300 nan 0.000 0.569 175 D N -0.971 119.640 120.400 0.352 0.000 2.623 175 D HA 0.381 4.955 4.640 -0.111 0.000 0.252 175 D C 0.666 177.043 176.300 0.128 0.000 1.294 175 D CA 0.225 54.343 54.000 0.197 0.000 0.824 175 D CB -0.026 40.872 40.800 0.165 0.000 1.070 175 D HN 0.767 nan 8.370 nan 0.000 0.487 176 G N 0.776 109.651 108.800 0.125 0.000 2.693 176 G HA2 -0.261 3.633 3.960 -0.111 0.000 0.226 176 G HA3 -0.261 3.633 3.960 -0.111 0.000 0.226 176 G C -0.517 174.394 174.900 0.018 0.000 1.354 176 G CA -0.535 44.606 45.100 0.067 0.000 0.873 176 G HN 0.478 nan 8.290 nan 0.000 0.562 177 K N 0.852 121.247 120.400 -0.008 0.000 2.401 177 K HA 0.493 4.747 4.320 -0.111 0.000 0.278 177 K C 1.142 177.709 176.600 -0.055 0.000 1.018 177 K CA 1.216 57.472 56.287 -0.052 0.000 0.981 177 K CB 0.056 32.521 32.500 -0.059 0.000 0.933 177 K HN 2.503 nan 8.250 nan 0.000 0.477 178 G N 2.208 110.953 108.800 -0.093 0.000 2.681 178 G HA2 0.023 3.917 3.960 -0.111 0.000 0.220 178 G HA3 0.023 3.917 3.960 -0.111 0.000 0.220 178 G C 0.433 175.309 174.900 -0.041 0.000 1.353 178 G CA -0.361 44.691 45.100 -0.080 0.000 0.872 178 G HN 1.309 nan 8.290 nan 0.000 0.557 179 G N -0.811 107.978 108.800 -0.019 0.000 2.596 179 G HA2 -0.087 3.806 3.960 -0.111 0.000 0.295 179 G HA3 -0.087 3.806 3.960 -0.111 0.000 0.295 179 G C 0.654 175.567 174.900 0.021 0.000 1.240 179 G CA 0.734 45.844 45.100 0.016 0.000 0.985 179 G HN 1.790 nan 8.290 nan 0.000 0.555 180 I N 1.968 122.583 120.570 0.074 0.000 2.598 180 I HA 0.154 4.258 4.170 -0.111 0.000 0.284 180 I C 1.669 177.811 176.117 0.040 0.000 1.140 180 I CA -0.048 61.318 61.300 0.110 0.000 1.420 180 I CB 0.751 38.891 38.000 0.233 0.000 1.387 180 I HN 0.417 nan 8.210 nan 0.000 0.553 181 L N 6.151 127.386 121.223 0.020 0.000 2.298 181 L HA 0.400 4.674 4.340 -0.111 0.000 0.209 181 L C 0.826 177.669 176.870 -0.045 0.000 1.084 181 L CA 0.238 55.071 54.840 -0.012 0.000 0.816 181 L CB -0.177 41.932 42.059 0.083 0.000 0.967 181 L HN 0.792 nan 8.230 nan 0.000 0.460 182 A N -0.977 121.837 122.820 -0.010 0.000 2.566 182 A HA 0.621 4.875 4.320 -0.111 0.000 0.290 182 A C -1.518 176.119 177.584 0.088 0.000 1.071 182 A CA -0.586 51.388 52.037 -0.105 0.000 0.658 182 A CB 0.998 19.839 19.000 -0.264 0.000 1.285 182 A HN 0.312 nan 8.150 nan 0.000 0.427 183 H N -1.354 117.768 119.070 0.087 0.000 3.014 183 H HA 0.860 5.346 4.556 -0.116 0.000 0.337 183 H C -0.820 174.329 175.328 -0.299 0.000 1.320 183 H CA -0.644 55.340 56.048 -0.107 0.000 1.128 183 H CB 1.577 31.227 29.762 -0.186 0.000 1.862 183 H HN 1.741 nan 8.280 nan 0.000 0.536 184 A N 1.519 124.204 122.820 -0.224 0.000 2.549 184 A HA 0.573 4.827 4.320 -0.111 0.000 0.297 184 A C -1.838 175.460 177.584 -0.477 0.000 1.061 184 A CA -0.763 51.116 52.037 -0.264 0.000 0.690 184 A CB 1.451 20.405 19.000 -0.077 0.000 1.287 184 A HN 0.411 nan 8.150 nan 0.000 0.402 185 F N 1.163 120.989 119.950 -0.207 0.000 2.379 185 F HA 0.547 5.004 4.527 -0.116 0.000 0.332 185 F C 1.440 177.170 175.800 -0.117 0.000 1.096 185 F CA 0.361 58.242 58.000 -0.198 0.000 1.105 185 F CB 1.302 40.192 39.000 -0.185 0.000 1.189 185 F HN 0.752 nan 8.300 nan 0.000 0.515 186 G N 1.527 110.338 108.800 0.018 0.000 2.667 186 G HA2 0.329 4.223 3.960 -0.111 0.000 0.250 186 G HA3 0.329 4.223 3.960 -0.111 0.000 0.250 186 G C -2.724 172.088 174.900 -0.145 0.000 1.212 186 G CA -1.279 43.788 45.100 -0.054 0.000 0.874 186 G HN 0.327 nan 8.290 nan 0.000 0.561 187 P HA 0.316 nan 4.420 nan 0.000 0.262 187 P C 0.525 177.372 177.300 -0.756 0.000 1.182 187 P CA 0.836 63.338 63.100 -0.997 0.000 0.761 187 P CB 0.965 31.940 31.700 -1.208 0.000 0.795 188 G N 1.284 109.587 108.800 -0.830 0.000 2.317 188 G HA2 0.389 4.282 3.960 -0.111 0.000 0.293 188 G HA3 0.389 4.282 3.960 -0.111 0.000 0.293 188 G C -0.873 173.920 174.900 -0.178 0.000 1.287 188 G CA -0.351 44.516 45.100 -0.389 0.000 0.850 188 G HN 0.517 nan 8.290 nan 0.000 0.515 189 S N -0.838 114.824 115.700 -0.063 0.000 2.681 189 S HA 0.809 5.213 4.470 -0.111 0.000 0.270 189 S C 1.397 175.999 174.600 0.002 0.000 1.209 189 S CA 0.860 59.074 58.200 0.024 0.000 0.988 189 S CB 1.019 64.233 63.200 0.022 0.000 1.006 189 S HN 2.820 nan 8.310 nan 0.000 0.558 190 G N 0.986 109.801 108.800 0.025 0.000 2.583 190 G HA2 -0.325 3.569 3.960 -0.111 0.000 0.292 190 G HA3 -0.325 3.569 3.960 -0.111 0.000 0.292 190 G C 0.636 175.523 174.900 -0.022 0.000 1.203 190 G CA 0.362 45.458 45.100 -0.006 0.000 0.987 190 G HN 1.171 nan 8.290 nan 0.000 0.554 191 I N 3.117 123.612 120.570 -0.125 0.000 2.700 191 I HA 0.114 4.218 4.170 -0.111 0.000 0.261 191 I C 2.030 178.011 176.117 -0.228 0.000 1.219 191 I CA 1.023 62.178 61.300 -0.241 0.000 1.463 191 I CB -0.848 36.835 38.000 -0.528 0.000 1.092 191 I HN 0.749 nan 8.210 nan 0.000 0.452 192 G N 0.081 108.802 108.800 -0.132 0.000 2.321 192 G HA2 0.266 4.159 3.960 -0.111 0.000 0.237 192 G HA3 0.266 4.159 3.960 -0.111 0.000 0.237 192 G C 1.055 176.044 174.900 0.148 0.000 1.282 192 G CA 0.213 45.295 45.100 -0.030 0.000 0.886 192 G HN 0.640 nan 8.290 nan 0.000 0.528 193 G N 2.099 111.036 108.800 0.228 0.000 2.304 193 G HA2 -0.285 3.609 3.960 -0.111 0.000 0.252 193 G HA3 -0.285 3.609 3.960 -0.111 0.000 0.252 193 G C 0.328 175.420 174.900 0.319 0.000 1.014 193 G CA 0.512 45.876 45.100 0.440 0.000 0.619 193 G HN 0.845 nan 8.290 nan 0.000 0.525 194 D N 1.271 121.822 120.400 0.253 0.000 2.423 194 D HA 0.563 5.136 4.640 -0.111 0.000 0.238 194 D C 0.525 176.916 176.300 0.151 0.000 1.142 194 D CA 1.177 55.311 54.000 0.222 0.000 0.884 194 D CB 1.223 42.150 40.800 0.211 0.000 1.199 194 D HN 0.948 nan 8.370 nan 0.000 0.438 195 A N 2.412 125.333 122.820 0.168 0.000 2.343 195 A HA 0.475 4.729 4.320 -0.111 0.000 0.308 195 A C -0.969 176.680 177.584 0.109 0.000 1.092 195 A CA -0.644 51.392 52.037 -0.003 0.000 0.751 195 A CB 0.794 19.739 19.000 -0.092 0.000 1.203 195 A HN 0.670 nan 8.150 nan 0.000 0.452 196 H N 0.947 119.874 119.070 -0.237 0.000 2.495 196 H HA 0.543 5.027 4.556 -0.120 0.000 0.348 196 H C -1.574 173.496 175.328 -0.429 0.000 1.113 196 H CA -0.419 55.544 56.048 -0.142 0.000 1.195 196 H CB 1.805 31.627 29.762 0.100 0.000 1.521 196 H HN 0.596 nan 8.280 nan 0.000 0.509 197 F N 1.100 120.901 119.950 -0.249 0.000 2.493 197 F HA 0.074 4.388 4.527 -0.355 0.000 0.329 197 F C 0.306 175.885 175.800 -0.367 0.000 1.126 197 F CA -1.041 56.684 58.000 -0.458 0.000 0.937 197 F CB 1.372 39.705 39.000 -1.110 0.000 1.146 197 F HN 0.503 nan 8.300 nan 0.000 0.442 198 D N 2.775 122.818 120.400 -0.596 0.000 2.363 198 D HA -0.049 4.525 4.640 -0.111 0.000 0.263 198 D C 1.103 177.502 176.300 0.165 0.000 1.258 198 D CA 0.441 53.983 54.000 -0.763 0.000 0.907 198 D CB 0.875 41.043 40.800 -1.053 0.000 1.107 198 D HN 0.586 nan 8.370 nan 0.000 0.495 199 E N 2.589 122.925 120.200 0.226 0.000 2.333 199 E HA -0.145 4.139 4.350 -0.111 0.000 0.198 199 E C 0.703 177.428 176.600 0.208 0.000 1.007 199 E CA 0.880 57.491 56.400 0.351 0.000 0.845 199 E CB 0.141 29.993 29.700 0.254 0.000 0.766 199 E HN 0.436 nan 8.360 nan 0.000 0.507 200 D N 0.555 121.014 120.400 0.097 0.000 2.348 200 D HA -0.069 4.504 4.640 -0.111 0.000 0.216 200 D C 0.093 176.363 176.300 -0.049 0.000 0.970 200 D CA 0.526 54.547 54.000 0.035 0.000 0.889 200 D CB 0.057 40.875 40.800 0.030 0.000 0.912 200 D HN 0.233 nan 8.370 nan 0.000 0.524 201 E N -0.047 120.066 120.200 -0.146 0.000 2.345 201 E HA 0.138 4.422 4.350 -0.111 0.000 0.259 201 E C -0.367 175.977 176.600 -0.428 0.000 1.117 201 E CA -0.589 55.550 56.400 -0.434 0.000 0.913 201 E CB 0.656 29.779 29.700 -0.960 0.000 1.057 201 E HN -0.036 nan 8.360 nan 0.000 0.432 202 F N 1.670 121.269 119.950 -0.585 0.000 2.293 202 F HA 0.265 4.730 4.527 -0.103 0.000 0.370 202 F C -0.896 174.641 175.800 -0.438 0.000 1.090 202 F CA -1.142 56.630 58.000 -0.381 0.000 1.133 202 F CB 0.219 39.090 39.000 -0.215 0.000 1.360 202 F HN 0.299 nan 8.300 nan 0.000 0.489 203 W N 4.840 125.910 121.300 -0.383 0.000 2.253 203 W HA 0.394 5.010 4.660 -0.074 0.000 0.322 203 W C 0.304 176.550 176.519 -0.456 0.000 1.342 203 W CA -0.221 56.945 57.345 -0.299 0.000 1.218 203 W CB 0.774 30.122 29.460 -0.187 0.000 1.205 203 W HN 0.547 nan 8.180 nan 0.000 0.551 204 T N -1.431 113.120 114.554 -0.005 0.000 2.906 204 T HA 0.342 4.626 4.350 -0.111 0.000 0.295 204 T C 0.508 175.239 174.700 0.053 0.000 1.061 204 T CA -0.809 61.267 62.100 -0.041 0.000 1.000 204 T CB 1.776 70.647 68.868 0.004 0.000 1.103 204 T HN 0.293 nan 8.240 nan 0.000 0.486 205 T N 0.783 115.320 114.554 -0.028 0.000 2.770 205 T HA 0.011 4.295 4.350 -0.111 0.000 0.263 205 T C 0.849 175.409 174.700 -0.233 0.000 1.039 205 T CA 1.200 63.204 62.100 -0.161 0.000 1.142 205 T CB -0.353 68.328 68.868 -0.312 0.000 0.868 205 T HN 0.619 nan 8.240 nan 0.000 0.435 206 H N 0.234 119.387 119.070 0.138 0.000 3.507 206 H HA 0.329 4.823 4.556 -0.104 0.000 0.166 206 H C 2.036 177.416 175.328 0.086 0.000 1.583 206 H CA 0.429 56.581 56.048 0.173 0.000 1.663 206 H CB -0.226 29.595 29.762 0.099 0.000 0.934 206 H HN 0.234 nan 8.280 nan 0.000 0.872 207 S N -0.277 115.399 115.700 -0.040 0.000 2.558 207 S HA 0.026 4.430 4.470 -0.111 0.000 0.217 207 S C 1.901 176.355 174.600 -0.243 0.000 0.975 207 S CA 0.390 58.220 58.200 -0.616 0.000 0.912 207 S CB -0.419 62.242 63.200 -0.899 0.000 0.776 207 S HN 0.659 nan 8.310 nan 0.000 0.526 208 G N 0.826 109.603 108.800 -0.039 0.000 2.484 208 G HA2 0.433 4.327 3.960 -0.111 0.000 0.218 208 G HA3 0.433 4.327 3.960 -0.111 0.000 0.218 208 G C 0.635 175.576 174.900 0.069 0.000 1.130 208 G CA 0.467 45.582 45.100 0.025 0.000 0.784 208 G HN 0.755 nan 8.290 nan 0.000 0.543 209 G N -1.044 107.804 108.800 0.080 0.000 3.187 209 G HA2 0.425 4.319 3.960 -0.111 0.000 0.175 209 G HA3 0.425 4.319 3.960 -0.111 0.000 0.175 209 G C -0.922 173.930 174.900 -0.080 0.000 1.112 209 G CA -0.072 45.060 45.100 0.053 0.000 0.821 209 G HN 0.007 nan 8.290 nan 0.000 0.636 210 T N 2.286 116.707 114.554 -0.221 0.000 2.794 210 T HA 0.242 4.526 4.350 -0.111 0.000 0.304 210 T C 0.357 175.166 174.700 0.181 0.000 0.973 210 T CA -0.322 61.631 62.100 -0.246 0.000 0.972 210 T CB 0.023 68.443 68.868 -0.747 0.000 0.952 210 T HN 0.420 nan 8.240 nan 0.000 0.509 211 N N 3.537 122.508 118.700 0.452 0.000 2.414 211 N HA -0.054 4.620 4.740 -0.111 0.000 0.268 211 N C 1.084 176.895 175.510 0.502 0.000 1.286 211 N CA -0.371 52.967 53.050 0.480 0.000 0.896 211 N CB 0.478 39.311 38.487 0.577 0.000 1.093 211 N HN 0.410 nan 8.380 nan 0.000 0.480 212 L N 7.056 128.546 121.223 0.444 0.000 2.017 212 L HA -0.111 4.163 4.340 -0.111 0.000 0.208 212 L C 1.919 178.871 176.870 0.136 0.000 1.073 212 L CA 1.704 56.720 54.840 0.293 0.000 0.745 212 L CB -1.097 41.027 42.059 0.108 0.000 0.894 212 L HN 0.676 nan 8.230 nan 0.000 0.432 213 F N -0.034 119.920 119.950 0.007 0.000 2.063 213 F HA -0.290 4.201 4.527 -0.060 0.000 0.298 213 F C 2.060 177.770 175.800 -0.151 0.000 1.109 213 F CA 2.239 60.177 58.000 -0.104 0.000 1.212 213 F CB -0.667 38.263 39.000 -0.117 0.000 0.973 213 F HN 0.097 nan 8.300 nan 0.000 0.480 214 L N -0.505 120.448 121.223 -0.449 0.000 2.056 214 L HA -0.206 4.067 4.340 -0.111 0.000 0.207 214 L C 2.383 179.087 176.870 -0.276 0.000 1.078 214 L CA 1.783 56.256 54.840 -0.611 0.000 0.749 214 L CB -1.190 40.665 42.059 -0.340 0.000 0.901 214 L HN 0.179 nan 8.230 nan 0.000 0.433 215 T N -0.071 114.505 114.554 0.037 0.000 2.746 215 T HA -0.164 4.120 4.350 -0.111 0.000 0.267 215 T C 2.040 176.849 174.700 0.182 0.000 1.039 215 T CA 1.283 63.514 62.100 0.218 0.000 1.142 215 T CB -0.272 68.912 68.868 0.526 0.000 0.866 215 T HN 0.434 nan 8.240 nan 0.000 0.444 216 A N 1.157 124.046 122.820 0.114 0.000 1.908 216 A HA -0.073 4.181 4.320 -0.111 0.000 0.218 216 A C 2.594 180.093 177.584 -0.141 0.000 1.181 216 A CA 1.467 53.534 52.037 0.050 0.000 0.627 216 A CB -1.117 17.797 19.000 -0.143 0.000 0.818 216 A HN 0.353 nan 8.150 nan 0.000 0.445 217 V N -0.418 119.308 119.914 -0.314 0.000 2.287 217 V HA -0.343 3.711 4.120 -0.111 0.000 0.248 217 V C 2.459 178.631 176.094 0.129 0.000 1.053 217 V CA 2.659 64.832 62.300 -0.212 0.000 1.027 217 V CB -1.097 30.315 31.823 -0.684 0.000 0.646 217 V HN 0.864 nan 8.190 nan 0.000 0.447 218 H N 0.350 119.395 119.070 -0.041 0.000 2.290 218 H HA -0.154 4.317 4.556 -0.143 0.000 0.298 218 H C 2.355 177.634 175.328 -0.082 0.000 1.087 218 H CA 2.056 58.105 56.048 0.003 0.000 1.291 218 H CB 0.079 29.849 29.762 0.012 0.000 1.369 218 H HN 0.365 nan 8.280 nan 0.000 0.492 219 E N 0.526 120.763 120.200 0.062 0.000 2.077 219 E HA -0.151 4.132 4.350 -0.111 0.000 0.193 219 E C 2.562 179.065 176.600 -0.161 0.000 0.989 219 E CA 1.208 57.590 56.400 -0.030 0.000 0.800 219 E CB -0.328 29.259 29.700 -0.188 0.000 0.746 219 E HN 0.632 nan 8.360 nan 0.000 0.452 220 I N 1.077 121.506 120.570 -0.236 0.000 2.264 220 I HA -0.192 3.911 4.170 -0.111 0.000 0.248 220 I C 2.479 178.241 176.117 -0.591 0.000 1.111 220 I CA 1.204 62.259 61.300 -0.408 0.000 1.382 220 I CB -0.663 36.963 38.000 -0.623 0.000 1.060 220 I HN 0.115 nan 8.210 nan 0.000 0.418 221 G N 0.413 108.807 108.800 -0.677 0.000 2.476 221 G HA2 -0.277 3.616 3.960 -0.111 0.000 0.218 221 G HA3 -0.277 3.616 3.960 -0.111 0.000 0.218 221 G C 1.521 176.077 174.900 -0.572 0.000 1.164 221 G CA 0.910 45.448 45.100 -0.937 0.000 0.768 221 G HN 0.368 nan 8.290 nan 0.000 0.560 222 H N 0.684 119.548 119.070 -0.344 0.000 2.326 222 H HA 0.005 4.486 4.556 -0.124 0.000 0.301 222 H C 3.068 178.304 175.328 -0.152 0.000 1.081 222 H CA 1.367 57.268 56.048 -0.246 0.000 1.334 222 H CB -0.561 29.064 29.762 -0.228 0.000 1.385 222 H HN 0.285 nan 8.280 nan 0.000 0.504 223 S N 0.595 116.305 115.700 0.017 0.000 2.402 223 S HA -0.094 4.309 4.470 -0.111 0.000 0.233 223 S C 2.143 176.921 174.600 0.298 0.000 1.030 223 S CA 0.791 59.078 58.200 0.145 0.000 1.003 223 S CB -0.177 63.103 63.200 0.134 0.000 0.813 223 S HN 0.300 nan 8.310 nan 0.000 0.477 224 L N -0.124 121.174 121.223 0.125 0.000 2.592 224 L HA 0.276 4.550 4.340 -0.111 0.000 0.227 224 L C 1.633 178.637 176.870 0.224 0.000 1.127 224 L CA 0.448 55.460 54.840 0.286 0.000 0.884 224 L CB -0.067 42.005 42.059 0.022 0.000 1.065 224 L HN 0.508 nan 8.230 nan 0.000 0.457 225 G N 0.017 108.842 108.800 0.041 0.000 2.205 225 G HA2 -0.178 3.716 3.960 -0.111 0.000 0.180 225 G HA3 -0.178 3.716 3.960 -0.111 0.000 0.180 225 G C 0.074 174.941 174.900 -0.054 0.000 1.004 225 G CA -0.628 44.462 45.100 -0.018 0.000 0.670 225 G HN 0.110 nan 8.290 nan 0.000 0.496 226 L N 1.298 122.464 121.223 -0.094 0.000 2.371 226 L HA 0.628 4.901 4.340 -0.111 0.000 0.272 226 L C 1.437 178.275 176.870 -0.054 0.000 1.124 226 L CA -0.051 54.722 54.840 -0.112 0.000 0.816 226 L CB 1.067 42.991 42.059 -0.225 0.000 1.129 226 L HN 0.207 nan 8.230 nan 0.000 0.448 227 G N 0.466 109.238 108.800 -0.047 0.000 2.531 227 G HA2 0.323 4.217 3.960 -0.111 0.000 0.281 227 G HA3 0.323 4.217 3.960 -0.111 0.000 0.281 227 G C -0.591 174.302 174.900 -0.012 0.000 1.382 227 G CA -0.518 44.551 45.100 -0.051 0.000 1.045 227 G HN 0.637 nan 8.290 nan 0.000 0.533 228 H N -1.426 117.700 119.070 0.094 0.000 2.546 228 H HA 0.463 4.946 4.556 -0.122 0.000 0.365 228 H C 0.218 175.589 175.328 0.071 0.000 1.220 228 H CA 0.004 56.103 56.048 0.086 0.000 1.386 228 H CB 1.445 31.256 29.762 0.082 0.000 1.510 228 H HN 0.425 nan 8.280 nan 0.000 0.591 229 S N -0.203 115.653 115.700 0.260 0.000 2.621 229 S HA 0.179 4.582 4.470 -0.111 0.000 0.302 229 S C 0.650 175.411 174.600 0.269 0.000 1.093 229 S CA -0.727 57.611 58.200 0.231 0.000 1.017 229 S CB 1.489 64.841 63.200 0.253 0.000 1.077 229 S HN 0.601 nan 8.310 nan 0.000 0.517 230 S N 1.373 117.230 115.700 0.262 0.000 2.548 230 S HA 0.153 4.556 4.470 -0.111 0.000 0.215 230 S C -0.123 174.724 174.600 0.412 0.000 0.976 230 S CA -0.135 58.257 58.200 0.320 0.000 0.908 230 S CB -0.097 63.212 63.200 0.182 0.000 0.781 230 S HN 0.759 nan 8.310 nan 0.000 0.519 231 D N 1.953 122.532 120.400 0.298 0.000 2.339 231 D HA 0.238 4.812 4.640 -0.111 0.000 0.241 231 D C -1.962 174.183 176.300 -0.259 0.000 1.183 231 D CA -2.337 51.695 54.000 0.053 0.000 0.859 231 D CB 1.462 42.289 40.800 0.044 0.000 1.067 231 D HN -0.020 nan 8.370 nan 0.000 0.484 232 P HA -0.123 nan 4.420 nan 0.000 0.221 232 P C 0.996 177.937 177.300 -0.599 0.000 1.145 232 P CA 0.987 63.223 63.100 -1.440 0.000 0.795 232 P CB 0.305 31.486 31.700 -0.866 0.000 0.775 233 K N -0.580 119.634 120.400 -0.310 0.000 2.305 233 K HA 0.135 4.389 4.320 -0.111 0.000 0.199 233 K C 0.711 177.263 176.600 -0.080 0.000 1.047 233 K CA 0.067 56.258 56.287 -0.160 0.000 0.976 233 K CB -0.127 32.298 32.500 -0.125 0.000 0.765 233 K HN 0.009 nan 8.250 nan 0.000 0.474 234 A N 0.671 123.480 122.820 -0.019 0.000 2.388 234 A HA 0.101 4.355 4.320 -0.111 0.000 0.257 234 A C 1.004 178.688 177.584 0.166 0.000 1.095 234 A CA -0.279 51.803 52.037 0.076 0.000 0.791 234 A CB 1.160 20.241 19.000 0.135 0.000 1.029 234 A HN 0.106 nan 8.150 nan 0.000 0.489 235 V N 2.759 122.792 119.914 0.199 0.000 2.759 235 V HA -0.137 3.917 4.120 -0.111 0.000 0.256 235 V C 1.597 177.924 176.094 0.388 0.000 1.080 235 V CA 1.816 64.290 62.300 0.291 0.000 1.101 235 V CB -0.472 31.559 31.823 0.346 0.000 0.698 235 V HN 0.791 nan 8.190 nan 0.000 0.477 236 M N -0.825 118.957 119.600 0.304 0.000 2.618 236 M HA 0.148 4.561 4.480 -0.111 0.000 0.240 236 M C 0.619 177.153 176.300 0.390 0.000 1.123 236 M CA -0.329 55.115 55.300 0.241 0.000 1.060 236 M CB -1.247 31.408 32.600 0.091 0.000 1.535 236 M HN 0.339 nan 8.290 nan 0.000 0.507 237 F N 4.479 124.537 119.950 0.181 0.000 2.607 237 F HA 0.086 4.543 4.527 -0.116 0.000 0.374 237 F C -1.353 174.459 175.800 0.020 0.000 1.104 237 F CA -1.649 56.403 58.000 0.086 0.000 1.296 237 F CB 0.593 39.623 39.000 0.051 0.000 1.085 237 F HN 0.020 nan 8.300 nan 0.000 0.584 238 P HA 0.064 nan 4.420 nan 0.000 0.249 238 P C -0.748 176.329 177.300 -0.371 0.000 1.593 238 P CA 0.216 62.957 63.100 -0.598 0.000 0.896 238 P CB -0.448 30.667 31.700 -0.975 0.000 1.581 239 T N -3.938 110.516 114.554 -0.166 0.000 2.896 239 T HA 0.358 4.642 4.350 -0.111 0.000 0.297 239 T C -0.996 173.768 174.700 0.106 0.000 1.108 239 T CA -0.927 61.172 62.100 -0.002 0.000 1.004 239 T CB 1.327 70.249 68.868 0.091 0.000 1.159 239 T HN -0.081 nan 8.240 nan 0.000 0.499 240 Y N 2.696 123.000 120.300 0.007 0.000 2.497 240 Y HA 0.478 4.955 4.550 -0.121 0.000 0.334 240 Y C 0.382 176.334 175.900 0.088 0.000 1.199 240 Y CA 0.233 58.354 58.100 0.035 0.000 1.425 240 Y CB 0.595 39.071 38.460 0.028 0.000 1.291 240 Y HN 0.890 nan 8.280 nan 0.000 0.562 241 K N 5.414 125.509 120.400 -0.508 0.000 2.508 241 K HA 0.292 4.545 4.320 -0.111 0.000 0.260 241 K C -2.474 173.782 176.600 -0.573 0.000 0.949 241 K CA -0.919 55.174 56.287 -0.324 0.000 0.834 241 K CB 1.923 34.361 32.500 -0.103 0.000 1.365 241 K HN 0.726 nan 8.250 nan 0.000 0.437 242 Y N 1.543 121.696 120.300 -0.245 0.000 2.341 242 Y HA 0.494 4.976 4.550 -0.113 0.000 0.338 242 Y C -1.024 174.883 175.900 0.011 0.000 0.965 242 Y CA -0.509 57.529 58.100 -0.103 0.000 1.108 242 Y CB 1.526 40.048 38.460 0.103 0.000 1.180 242 Y HN 0.551 nan 8.280 nan 0.000 0.458 243 V N 1.955 121.384 119.914 -0.808 0.000 3.114 243 V HA 0.500 4.553 4.120 -0.111 0.000 0.308 243 V C -0.990 174.695 176.094 -0.681 0.000 1.168 243 V CA -1.159 60.841 62.300 -0.500 0.000 1.015 243 V CB 1.865 33.613 31.823 -0.124 0.000 1.050 243 V HN 0.794 nan 8.190 nan 0.000 0.433 244 D N 1.222 121.469 120.400 -0.255 0.000 2.424 244 D HA 0.145 4.719 4.640 -0.111 0.000 0.244 244 D C 1.173 177.453 176.300 -0.033 0.000 1.134 244 D CA 0.566 54.522 54.000 -0.073 0.000 0.881 244 D CB 1.119 41.954 40.800 0.059 0.000 1.191 244 D HN 0.740 nan 8.370 nan 0.000 0.445 245 I N 3.731 124.284 120.570 -0.029 0.000 2.236 245 I HA -0.362 3.742 4.170 -0.111 0.000 0.249 245 I C 1.252 177.339 176.117 -0.049 0.000 1.102 245 I CA 1.359 62.584 61.300 -0.126 0.000 1.365 245 I CB -0.050 37.729 38.000 -0.368 0.000 1.051 245 I HN 0.516 nan 8.210 nan 0.000 0.420 246 N N 0.039 118.734 118.700 -0.009 0.000 2.459 246 N HA -0.116 4.557 4.740 -0.111 0.000 0.181 246 N C 1.591 177.120 175.510 0.031 0.000 1.046 246 N CA 1.788 54.844 53.050 0.010 0.000 0.904 246 N CB -0.213 38.283 38.487 0.015 0.000 0.964 246 N HN 0.579 nan 8.380 nan 0.000 0.444 247 T N -2.757 111.824 114.554 0.045 0.000 3.069 247 T HA 0.102 4.386 4.350 -0.111 0.000 0.252 247 T C 0.401 175.123 174.700 0.038 0.000 1.053 247 T CA -0.565 61.550 62.100 0.025 0.000 0.964 247 T CB -0.471 68.403 68.868 0.010 0.000 1.005 247 T HN 0.011 nan 8.240 nan 0.000 0.532 248 F N 3.946 123.883 119.950 -0.021 0.000 2.543 248 F HA 0.472 4.951 4.527 -0.080 0.000 0.375 248 F C 0.137 175.920 175.800 -0.028 0.000 1.075 248 F CA -0.744 57.255 58.000 -0.002 0.000 1.225 248 F CB 0.384 39.462 39.000 0.130 0.000 1.099 248 F HN -0.072 nan 8.300 nan 0.000 0.561 249 R N 7.067 126.891 120.500 -1.126 0.000 2.621 249 R HA 0.399 4.672 4.340 -0.111 0.000 0.284 249 R C -1.041 174.588 176.300 -1.118 0.000 0.998 249 R CA -1.052 54.523 56.100 -0.875 0.000 0.895 249 R CB 1.663 31.717 30.300 -0.410 0.000 1.195 249 R HN 0.738 nan 8.270 nan 0.000 0.450 250 L N 1.645 122.421 121.223 -0.745 0.000 2.467 250 L HA 0.136 4.409 4.340 -0.111 0.000 0.270 250 L C 1.130 177.828 176.870 -0.287 0.000 1.205 250 L CA 0.143 54.712 54.840 -0.451 0.000 0.828 250 L CB 0.572 42.453 42.059 -0.296 0.000 1.101 250 L HN 0.733 nan 8.230 nan 0.000 0.479 251 S N 1.278 116.875 115.700 -0.171 0.000 2.672 251 S HA 0.424 4.828 4.470 -0.111 0.000 0.276 251 S C 1.004 175.574 174.600 -0.050 0.000 1.207 251 S CA -0.272 57.863 58.200 -0.107 0.000 1.002 251 S CB 1.678 64.836 63.200 -0.070 0.000 0.998 251 S HN 0.697 nan 8.310 nan 0.000 0.542 252 A N 0.986 123.784 122.820 -0.036 0.000 1.958 252 A HA -0.223 4.031 4.320 -0.111 0.000 0.221 252 A C 1.913 179.511 177.584 0.022 0.000 1.178 252 A CA 2.111 54.144 52.037 -0.008 0.000 0.642 252 A CB -1.302 17.693 19.000 -0.008 0.000 0.816 252 A HN 1.025 nan 8.150 nan 0.000 0.453 253 D N -0.471 119.946 120.400 0.028 0.000 2.144 253 D HA -0.183 4.391 4.640 -0.111 0.000 0.199 253 D C 1.040 177.394 176.300 0.090 0.000 0.984 253 D CA 1.532 55.566 54.000 0.057 0.000 0.834 253 D CB -0.234 40.603 40.800 0.061 0.000 0.955 253 D HN 0.445 nan 8.370 nan 0.000 0.465 254 D N 0.504 120.965 120.400 0.102 0.000 2.097 254 D HA -0.117 4.456 4.640 -0.111 0.000 0.195 254 D C 2.343 178.773 176.300 0.216 0.000 0.989 254 D CA 0.682 54.792 54.000 0.183 0.000 0.827 254 D CB -0.195 40.702 40.800 0.162 0.000 0.966 254 D HN 0.418 nan 8.370 nan 0.000 0.456 255 I N 0.691 121.341 120.570 0.132 0.000 2.394 255 I HA -0.176 3.928 4.170 -0.111 0.000 0.251 255 I C 2.651 178.843 176.117 0.126 0.000 1.136 255 I CA 0.531 61.913 61.300 0.137 0.000 1.425 255 I CB -0.158 37.882 38.000 0.067 0.000 1.079 255 I HN -0.097 nan 8.210 nan 0.000 0.425 256 R N 1.357 121.912 120.500 0.093 0.000 2.073 256 R HA -0.147 4.127 4.340 -0.111 0.000 0.234 256 R C 2.344 178.692 176.300 0.080 0.000 1.134 256 R CA 1.846 57.990 56.100 0.074 0.000 0.952 256 R CB -0.608 29.724 30.300 0.054 0.000 0.850 256 R HN 0.378 nan 8.270 nan 0.000 0.433 257 G N 0.946 109.802 108.800 0.093 0.000 2.418 257 G HA2 -0.259 3.635 3.960 -0.111 0.000 0.217 257 G HA3 -0.259 3.635 3.960 -0.111 0.000 0.217 257 G C 1.326 176.282 174.900 0.093 0.000 1.158 257 G CA 0.716 45.862 45.100 0.077 0.000 0.771 257 G HN 0.335 nan 8.290 nan 0.000 0.545 258 I N 0.598 121.270 120.570 0.170 0.000 2.315 258 I HA -0.084 4.020 4.170 -0.111 0.000 0.248 258 I C 2.845 179.101 176.117 0.231 0.000 1.117 258 I CA 1.198 62.642 61.300 0.239 0.000 1.404 258 I CB -0.237 37.993 38.000 0.383 0.000 1.071 258 I HN 0.236 nan 8.210 nan 0.000 0.419 259 Q N -0.333 119.569 119.800 0.171 0.000 2.167 259 Q HA -0.164 4.109 4.340 -0.111 0.000 0.202 259 Q C 2.247 178.287 176.000 0.066 0.000 0.970 259 Q CA 1.799 57.678 55.803 0.128 0.000 0.855 259 Q CB -0.319 28.479 28.738 0.100 0.000 0.911 259 Q HN 0.668 nan 8.270 nan 0.000 0.438 260 S N 0.303 116.026 115.700 0.038 0.000 2.442 260 S HA -0.087 4.317 4.470 -0.111 0.000 0.236 260 S C 1.809 176.370 174.600 -0.064 0.000 1.007 260 S CA 0.749 58.946 58.200 -0.004 0.000 0.965 260 S CB -0.188 63.008 63.200 -0.007 0.000 0.773 260 S HN 0.261 nan 8.310 nan 0.000 0.504 261 L N -1.563 119.594 121.223 -0.109 0.000 2.200 261 L HA 0.234 4.508 4.340 -0.111 0.000 0.200 261 L C 1.618 178.147 176.870 -0.568 0.000 1.072 261 L CA 0.923 55.535 54.840 -0.379 0.000 0.787 261 L CB -0.142 41.617 42.059 -0.500 0.000 0.957 261 L HN 0.298 nan 8.230 nan 0.000 0.459 262 Y N -0.660 119.674 120.300 0.058 0.000 2.500 262 Y HA 0.417 4.900 4.550 -0.111 0.000 0.246 262 Y C 1.349 177.274 175.900 0.041 0.000 1.146 262 Y CA 0.124 58.255 58.100 0.051 0.000 1.230 262 Y CB 0.555 39.017 38.460 0.004 0.000 1.214 262 Y HN 0.197 nan 8.280 nan 0.000 0.526 263 G N 0.788 109.670 108.800 0.137 0.000 2.562 263 G HA2 -0.307 3.587 3.960 -0.111 0.000 0.250 263 G HA3 -0.307 3.587 3.960 -0.111 0.000 0.250 263 G C -0.800 174.160 174.900 0.100 0.000 1.269 263 G CA -0.223 44.938 45.100 0.102 0.000 0.919 263 G HN 0.208 nan 8.290 nan 0.000 0.574 264 D N 1.892 122.340 120.400 0.080 0.000 2.401 264 D HA 0.318 4.891 4.640 -0.111 0.000 0.254 264 D C 0.012 176.349 176.300 0.061 0.000 1.192 264 D CA -1.095 52.944 54.000 0.065 0.000 0.885 264 D CB 1.219 42.052 40.800 0.055 0.000 1.147 264 D HN 0.121 nan 8.370 nan 0.000 0.478 265 P HA -0.109 nan 4.420 nan 0.000 0.222 265 P C 0.368 177.687 177.300 0.032 0.000 1.147 265 P CA 0.862 63.984 63.100 0.037 0.000 0.790 265 P CB 0.271 31.995 31.700 0.041 0.000 0.780 266 K N -0.099 120.323 120.400 0.037 0.000 2.546 266 K HA 0.117 4.371 4.320 -0.111 0.000 0.198 266 K C 0.633 177.257 176.600 0.041 0.000 1.028 266 K CA 0.243 56.550 56.287 0.034 0.000 1.150 266 K CB 0.167 32.685 32.500 0.030 0.000 0.876 266 K HN 0.379 nan 8.250 nan 0.000 0.508 267 E N 0.000 120.231 120.200 0.052 0.000 2.725 267 E HA 0.000 4.284 4.350 -0.111 0.000 0.291 267 E CA 0.000 56.438 56.400 0.064 0.000 0.976 267 E CB 0.000 29.738 29.700 0.063 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440