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 1zoo_1_A DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VIE 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 128 G C 0.000 174.814 174.900 -0.143 0.000 0.946 128 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 129 N N 0.830 119.444 118.700 -0.143 0.000 2.530 129 N HA 0.143 nan 4.740 nan 0.000 0.273 129 N C -1.088 174.270 175.510 -0.254 0.000 1.173 129 N CA -0.099 52.839 53.050 -0.187 0.000 0.967 129 N CB 0.887 39.288 38.487 -0.144 0.000 1.109 129 N HN 0.005 8.316 8.380 -0.114 0.000 0.453 130 V N 2.713 122.409 119.914 -0.363 0.000 2.443 130 V HA 0.266 nan 4.120 nan 0.000 0.293 130 V C -1.831 174.091 176.094 -0.287 0.000 1.021 130 V CA -0.907 61.165 62.300 -0.381 0.000 0.848 130 V CB 2.282 33.664 31.823 -0.734 0.000 0.998 130 V HN 0.174 8.134 8.190 -0.384 0.000 0.424 131 D N 7.894 128.195 120.400 -0.166 0.000 2.412 131 D HA 0.583 nan 4.640 nan 0.000 0.224 131 D C -2.051 174.390 176.300 0.235 0.000 1.093 131 D CA -0.615 53.301 54.000 -0.140 0.000 0.850 131 D CB 1.028 41.602 40.800 -0.377 0.000 1.046 131 D HN 0.425 8.723 8.370 -0.119 0.000 0.507 132 L N 5.093 126.428 121.223 0.186 0.000 2.317 132 L HA 0.817 nan 4.340 nan 0.000 0.281 132 L C -2.444 174.444 176.870 0.030 0.000 1.024 132 L CA -0.984 53.938 54.840 0.137 0.000 0.810 132 L CB 3.117 45.184 42.059 0.013 0.000 1.240 132 L HN 0.380 8.639 8.230 0.049 0.000 0.427 133 V N 4.973 124.861 119.914 -0.043 0.000 2.495 133 V HA 0.566 nan 4.120 nan 0.000 0.298 133 V C -1.169 174.827 176.094 -0.163 0.000 1.031 133 V CA -1.478 60.693 62.300 -0.215 0.000 0.871 133 V CB 2.374 34.038 31.823 -0.265 0.000 0.988 133 V HN 0.937 9.083 8.190 0.105 0.108 0.432 134 F N 6.956 126.948 119.950 0.070 0.000 2.405 134 F HA 0.561 nan 4.527 nan 0.000 0.355 134 F C -1.745 174.188 175.800 0.222 0.000 1.121 134 F CA -1.482 56.617 58.000 0.165 0.000 1.112 134 F CB 1.373 40.456 39.000 0.139 0.000 1.126 134 F HN 0.632 8.922 8.300 -0.016 0.000 0.481 135 L N 6.237 127.710 121.223 0.416 0.000 2.324 135 L HA 0.706 nan 4.340 nan 0.000 0.274 135 L C -2.429 174.751 176.870 0.516 0.000 1.012 135 L CA -1.313 53.721 54.840 0.325 0.000 0.859 135 L CB 1.651 43.765 42.059 0.093 0.000 1.224 135 L HN 0.632 9.106 8.230 0.407 0.000 0.429 136 F N 4.527 124.704 119.950 0.378 0.000 2.450 136 F HA 0.823 nan 4.527 nan 0.000 0.332 136 F C -1.922 174.009 175.800 0.219 0.000 1.093 136 F CA -3.733 54.455 58.000 0.314 0.000 1.003 136 F CB 2.317 41.388 39.000 0.119 0.000 1.151 136 F HN 0.709 9.198 8.300 0.315 0.000 0.474 137 D N 3.135 123.605 120.400 0.116 0.000 2.417 137 D HA -0.047 nan 4.640 nan 0.000 0.250 137 D C -0.153 176.119 176.300 -0.046 0.000 1.166 137 D CA 0.818 54.559 54.000 -0.432 0.000 0.881 137 D CB 0.528 41.269 40.800 -0.098 0.000 1.164 137 D HN 0.106 8.685 8.370 0.348 0.000 0.467 138 G N 5.161 113.848 108.800 -0.187 0.000 4.250 138 G HA2 0.245 nan 3.960 nan 0.000 0.295 138 G HA3 0.245 nan 3.960 nan 0.000 0.295 138 G C -0.763 174.187 174.900 0.085 0.000 1.081 138 G CA -0.671 44.486 45.100 0.095 0.000 0.854 138 G HN 0.519 8.486 8.290 -0.539 0.000 0.524 139 S N 0.979 116.673 115.700 -0.009 0.000 2.587 139 S HA 0.062 nan 4.470 nan 0.000 0.260 139 S C 0.903 175.510 174.600 0.012 0.000 1.353 139 S CA 0.920 59.098 58.200 -0.037 0.000 0.995 139 S CB 1.583 64.745 63.200 -0.062 0.000 0.912 139 S HN 0.367 8.949 8.310 -0.071 -0.315 0.568 140 M N 2.004 121.554 119.600 -0.084 0.000 2.279 140 M HA -0.321 nan 4.480 nan 0.000 0.264 140 M C 0.849 177.125 176.300 -0.040 0.000 1.062 140 M CA 3.117 58.342 55.300 -0.126 0.000 1.099 140 M CB 0.072 32.608 32.600 -0.106 0.000 1.394 140 M HN 0.732 8.878 8.290 -0.092 0.088 0.426 141 S N -2.178 113.535 115.700 0.022 0.000 2.402 141 S HA -0.178 nan 4.470 nan 0.000 0.229 141 S C 0.548 175.209 174.600 0.102 0.000 1.021 141 S CA 1.465 59.714 58.200 0.082 0.000 0.974 141 S CB -0.212 63.064 63.200 0.127 0.000 0.800 141 S HN -0.147 8.138 8.310 0.009 0.030 0.484 142 L N 2.836 124.139 121.223 0.134 0.000 2.462 142 L HA -0.196 nan 4.340 nan 0.000 0.272 142 L C -0.561 176.359 176.870 0.084 0.000 1.166 142 L CA 0.333 55.223 54.840 0.082 0.000 0.880 142 L CB 0.036 42.130 42.059 0.057 0.000 1.142 142 L HN -0.836 7.457 8.230 0.163 0.035 0.473 143 Q N 3.322 123.089 119.800 -0.054 0.000 2.306 143 Q HA 0.305 nan 4.340 nan 0.000 0.241 143 Q C -0.688 175.291 176.000 -0.035 0.000 0.948 143 Q CA -3.093 52.687 55.803 -0.039 0.000 0.886 143 Q CB -0.397 28.297 28.738 -0.074 0.000 1.227 143 Q HN 0.178 8.744 8.270 -0.158 -0.391 0.457 144 P HA -0.343 nan 4.420 nan 0.000 0.217 144 P C 0.999 178.304 177.300 0.008 0.000 1.158 144 P CA 3.583 66.706 63.100 0.037 0.000 0.887 144 P CB -0.312 31.404 31.700 0.027 0.000 0.792 145 D N -5.496 114.879 120.400 -0.043 0.000 2.178 145 D HA -0.254 nan 4.640 nan 0.000 0.202 145 D C 2.175 178.396 176.300 -0.132 0.000 0.974 145 D CA 3.335 57.296 54.000 -0.065 0.000 0.841 145 D CB -1.062 39.704 40.800 -0.057 0.000 0.953 145 D HN 0.634 8.974 8.370 -0.045 0.003 0.478 146 E N 0.103 120.145 120.200 -0.262 0.000 2.072 146 E HA -0.261 nan 4.350 nan 0.000 0.190 146 E C 2.268 178.681 176.600 -0.312 0.000 0.982 146 E CA 2.138 58.185 56.400 -0.589 0.000 0.803 146 E CB -0.179 28.792 29.700 -1.216 0.000 0.755 146 E HN -0.638 7.474 8.360 -0.231 0.109 0.453 147 F N 0.929 120.672 119.950 -0.345 0.000 2.171 147 F HA -0.356 nan 4.527 nan 0.000 0.300 147 F C 1.660 177.349 175.800 -0.185 0.000 1.090 147 F CA 3.036 60.865 58.000 -0.284 0.000 1.293 147 F CB 0.364 39.098 39.000 -0.444 0.000 1.013 147 F HN 0.036 8.300 8.300 -0.059 0.000 0.486 148 Q N -0.992 118.753 119.800 -0.092 0.000 2.124 148 Q HA -0.359 nan 4.340 nan 0.000 0.202 148 Q C 2.274 178.169 176.000 -0.174 0.000 0.977 148 Q CA 2.925 58.639 55.803 -0.149 0.000 0.850 148 Q CB -0.540 28.159 28.738 -0.065 0.000 0.901 148 Q HN -0.067 8.203 8.270 0.001 0.000 0.429 149 K N -0.336 119.996 120.400 -0.114 0.000 2.148 149 K HA -0.247 nan 4.320 nan 0.000 0.204 149 K C 2.728 179.292 176.600 -0.061 0.000 1.050 149 K CA 3.212 59.470 56.287 -0.048 0.000 0.942 149 K CB -0.286 32.243 32.500 0.048 0.000 0.724 149 K HN -0.521 7.560 8.250 -0.107 0.104 0.446 150 I N 0.248 120.743 120.570 -0.124 0.000 2.286 150 I HA -0.446 nan 4.170 nan 0.000 0.245 150 I C 1.465 177.368 176.117 -0.355 0.000 1.104 150 I CA 3.911 65.106 61.300 -0.175 0.000 1.397 150 I CB -0.078 37.815 38.000 -0.179 0.000 1.072 150 I HN -0.553 7.456 8.210 -0.146 0.114 0.417 151 L N -0.766 120.153 121.223 -0.506 0.000 2.083 151 L HA -0.477 nan 4.340 nan 0.000 0.209 151 L C 2.198 178.830 176.870 -0.396 0.000 1.083 151 L CA 3.363 57.870 54.840 -0.555 0.000 0.752 151 L CB -0.831 40.910 42.059 -0.529 0.000 0.899 151 L HN -0.407 7.441 8.230 -0.519 0.071 0.433 152 D N -0.220 120.011 120.400 -0.280 0.000 2.097 152 D HA -0.274 nan 4.640 nan 0.000 0.195 152 D C 2.226 178.343 176.300 -0.306 0.000 0.989 152 D CA 3.352 57.204 54.000 -0.246 0.000 0.827 152 D CB -0.434 40.273 40.800 -0.155 0.000 0.966 152 D HN -0.016 8.126 8.370 -0.244 0.082 0.456 153 F N 1.498 121.216 119.950 -0.387 0.000 2.069 153 F HA -0.445 nan 4.527 nan 0.000 0.298 153 F C 1.386 176.829 175.800 -0.595 0.000 1.113 153 F CA 3.698 61.437 58.000 -0.434 0.000 1.214 153 F CB 0.198 39.026 39.000 -0.287 0.000 0.978 153 F HN -0.471 7.799 8.300 -0.050 0.000 0.474 154 M N -2.054 117.177 119.600 -0.615 0.000 2.080 154 M HA -0.615 nan 4.480 nan 0.000 0.260 154 M C 2.192 177.959 176.300 -0.890 0.000 1.068 154 M CA 4.324 58.947 55.300 -1.129 0.000 1.109 154 M CB -0.228 31.685 32.600 -1.146 0.000 1.342 154 M HN -0.294 7.766 8.290 -0.383 0.000 0.405 155 K N -0.835 119.191 120.400 -0.623 0.000 2.057 155 K HA -0.402 nan 4.320 nan 0.000 0.207 155 K C 2.381 178.673 176.600 -0.515 0.000 1.049 155 K CA 3.521 59.524 56.287 -0.473 0.000 0.931 155 K CB -0.368 31.922 32.500 -0.350 0.000 0.714 155 K HN -0.462 7.449 8.250 -0.564 0.000 0.440 156 D N 0.221 120.211 120.400 -0.683 0.000 2.104 156 D HA -0.237 nan 4.640 nan 0.000 0.194 156 D C 2.522 178.311 176.300 -0.850 0.000 0.994 156 D CA 3.413 56.874 54.000 -0.898 0.000 0.830 156 D CB -0.290 39.567 40.800 -1.571 0.000 0.959 156 D HN 0.002 7.953 8.370 -0.698 0.000 0.452 157 V N 0.098 119.466 119.914 -0.909 0.000 2.343 157 V HA -0.429 nan 4.120 nan 0.000 0.247 157 V C 2.039 177.951 176.094 -0.303 0.000 1.051 157 V CA 4.355 66.395 62.300 -0.434 0.000 1.036 157 V CB -0.650 30.947 31.823 -0.376 0.000 0.654 157 V HN -0.304 7.219 8.190 -1.112 0.000 0.451 158 M N -1.611 117.701 119.600 -0.480 0.000 2.080 158 M HA -0.495 nan 4.480 nan 0.000 0.260 158 M C 2.135 178.330 176.300 -0.175 0.000 1.068 158 M CA 4.147 59.118 55.300 -0.549 0.000 1.109 158 M CB -0.189 32.066 32.600 -0.575 0.000 1.342 158 M HN -0.360 7.593 8.290 -0.561 0.000 0.405 159 K N -2.899 117.403 120.400 -0.162 0.000 2.057 159 K HA -0.314 nan 4.320 nan 0.000 0.207 159 K C 2.262 178.867 176.600 0.008 0.000 1.049 159 K CA 2.910 59.161 56.287 -0.059 0.000 0.931 159 K CB -0.030 32.416 32.500 -0.090 0.000 0.714 159 K HN -0.027 8.068 8.250 -0.259 0.000 0.440 160 K N 0.377 120.790 120.400 0.023 0.000 2.057 160 K HA -0.211 nan 4.320 nan 0.000 0.207 160 K C 1.698 178.332 176.600 0.058 0.000 1.049 160 K CA 2.386 58.719 56.287 0.075 0.000 0.931 160 K CB -0.159 32.445 32.500 0.174 0.000 0.714 160 K HN -0.501 7.735 8.250 -0.022 0.000 0.440 161 L N -1.698 119.563 121.223 0.062 0.000 2.653 161 L HA 0.215 nan 4.340 nan 0.000 0.232 161 L C -0.913 176.109 176.870 0.252 0.000 1.169 161 L CA -1.217 53.688 54.840 0.108 0.000 0.951 161 L CB -0.709 41.360 42.059 0.016 0.000 1.181 161 L HN -0.181 8.068 8.230 0.031 0.000 0.460 162 S N -0.077 115.749 115.700 0.211 0.000 2.579 162 S HA -0.165 nan 4.470 nan 0.000 0.275 162 S C 0.442 175.164 174.600 0.204 0.000 1.345 162 S CA 1.047 59.400 58.200 0.255 0.000 1.031 162 S CB 0.606 63.899 63.200 0.155 0.000 0.892 162 S HN -0.520 7.688 8.310 0.137 0.184 0.529 163 N N -1.684 117.141 118.700 0.210 0.000 2.741 163 N HA -0.362 nan 4.740 nan 0.000 0.250 163 N C -0.901 174.703 175.510 0.156 0.000 1.115 163 N CA 1.038 54.178 53.050 0.150 0.000 0.724 163 N CB -1.674 36.870 38.487 0.097 0.000 1.090 163 N HN 0.613 9.149 8.380 0.260 0.000 0.558 164 T N -4.468 110.215 114.554 0.216 0.000 2.855 164 T HA 0.311 nan 4.350 nan 0.000 0.275 164 T C 0.296 175.106 174.700 0.183 0.000 1.022 164 T CA -1.448 60.783 62.100 0.219 0.000 0.977 164 T CB 1.964 71.031 68.868 0.331 0.000 1.559 164 T HN -0.709 7.671 8.240 0.276 0.025 0.600 165 S N -0.126 115.656 115.700 0.137 0.000 2.575 165 S HA 0.291 nan 4.470 nan 0.000 0.215 165 S C -0.364 174.164 174.600 -0.119 0.000 0.966 165 S CA 0.565 58.758 58.200 -0.010 0.000 0.911 165 S CB 0.274 63.422 63.200 -0.086 0.000 0.780 165 S HN 0.263 8.682 8.310 0.181 0.000 0.514 166 Y N 0.848 121.095 120.300 -0.089 0.000 2.301 166 Y HA 0.076 nan 4.550 nan 0.000 0.325 166 Y C -0.990 174.667 175.900 -0.405 0.000 1.203 166 Y CA 0.982 58.891 58.100 -0.319 0.000 1.255 166 Y CB 0.766 38.968 38.460 -0.430 0.000 1.232 166 Y HN -0.811 7.589 8.280 0.336 0.082 0.501 167 Q N 0.365 119.899 119.800 -0.444 0.000 2.397 167 Q HA 0.372 nan 4.340 nan 0.000 0.275 167 Q C -2.053 173.644 176.000 -0.504 0.000 1.090 167 Q CA -1.354 54.279 55.803 -0.284 0.000 0.809 167 Q CB 4.696 33.449 28.738 0.024 0.000 1.362 167 Q HN 0.441 8.435 8.270 -0.460 0.000 0.431 168 F N 0.454 120.273 119.950 -0.217 0.000 2.577 168 F HA 0.897 nan 4.527 nan 0.000 0.318 168 F C -1.593 174.078 175.800 -0.214 0.000 1.065 168 F CA -1.863 56.055 58.000 -0.138 0.000 0.929 168 F CB 4.509 43.377 39.000 -0.220 0.000 1.237 168 F HN 0.209 8.209 8.300 -0.500 0.000 0.468 169 A N -1.812 120.729 122.820 -0.465 0.000 2.539 169 A HA 0.850 nan 4.320 nan 0.000 0.296 169 A C -2.751 174.337 177.584 -0.827 0.000 1.073 169 A CA -1.447 49.958 52.037 -1.053 0.000 0.700 169 A CB 4.103 22.194 19.000 -1.515 0.000 1.296 169 A HN 0.259 8.255 8.150 -0.257 0.000 0.405 170 A N 0.336 122.549 122.820 -1.012 0.000 2.398 170 A HA 0.930 nan 4.320 nan 0.000 0.301 170 A C -2.482 175.073 177.584 -0.048 0.000 1.041 170 A CA -1.013 50.858 52.037 -0.278 0.000 0.711 170 A CB 2.727 21.679 19.000 -0.081 0.000 1.240 170 A HN 0.626 7.968 8.150 -1.346 0.000 0.420 171 V N 2.627 122.616 119.914 0.124 0.000 2.483 171 V HA 0.529 nan 4.120 nan 0.000 0.297 171 V C -1.875 174.094 176.094 -0.209 0.000 1.027 171 V CA -1.049 61.272 62.300 0.035 0.000 0.855 171 V CB 2.899 34.771 31.823 0.081 0.000 0.995 171 V HN 1.006 9.341 8.190 0.241 0.000 0.424 172 Q N 7.121 126.660 119.800 -0.436 0.000 2.261 172 Q HA 0.722 nan 4.340 nan 0.000 0.252 172 Q C -1.888 173.981 176.000 -0.219 0.000 0.915 172 Q CA -1.204 54.082 55.803 -0.862 0.000 0.915 172 Q CB 2.639 31.007 28.738 -0.616 0.000 1.204 172 Q HN 0.511 8.667 8.270 -0.191 0.000 0.421 173 F N 3.599 123.371 119.950 -0.296 0.000 2.576 173 F HA 0.931 nan 4.527 nan 0.000 0.313 173 F C -2.539 173.230 175.800 -0.052 0.000 1.078 173 F CA -2.589 55.363 58.000 -0.080 0.000 0.921 173 F CB 2.995 42.034 39.000 0.065 0.000 1.232 173 F HN 0.734 8.858 8.300 -0.293 0.000 0.459 174 S N 0.958 116.588 115.700 -0.117 0.000 4.659 174 S HA 0.168 nan 4.470 nan 0.000 0.164 174 S C 0.895 175.464 174.600 -0.052 0.000 1.222 174 S CA 0.954 59.039 58.200 -0.193 0.000 1.108 174 S CB 0.431 63.520 63.200 -0.186 0.000 2.063 174 S HN 0.234 8.546 8.310 0.003 0.000 0.747 175 T N 4.489 118.967 114.554 -0.127 0.000 2.894 175 T HA 0.038 nan 4.350 nan 0.000 0.258 175 T C -0.150 174.358 174.700 -0.321 0.000 1.043 175 T CA 3.563 65.584 62.100 -0.132 0.000 1.141 175 T CB 0.327 69.120 68.868 -0.125 0.000 0.873 175 T HN 0.370 8.517 8.240 -0.155 0.000 0.449 176 S N -2.894 112.520 115.700 -0.476 0.000 2.795 176 S HA 0.399 nan 4.470 nan 0.000 0.308 176 S C -1.933 172.035 174.600 -1.052 0.000 1.098 176 S CA -1.909 55.702 58.200 -0.982 0.000 0.934 176 S CB 1.433 64.294 63.200 -0.565 0.000 1.300 176 S HN -0.437 7.676 8.310 -0.329 0.000 0.566 177 Y N -2.699 117.433 120.300 -0.280 0.000 2.425 177 Y HA 0.607 nan 4.550 nan 0.000 0.344 177 Y C -1.572 174.050 175.900 -0.464 0.000 0.969 177 Y CA -1.835 55.976 58.100 -0.482 0.000 1.052 177 Y CB 2.316 40.163 38.460 -1.022 0.000 1.215 177 Y HN -0.093 7.607 8.280 -0.967 0.000 0.451 178 K N 3.075 123.373 120.400 -0.169 0.000 2.541 178 K HA 0.395 nan 4.320 nan 0.000 0.250 178 K C -1.303 175.318 176.600 0.035 0.000 0.950 178 K CA -0.963 55.294 56.287 -0.050 0.000 0.805 178 K CB 3.826 36.312 32.500 -0.023 0.000 1.166 178 K HN 0.628 8.805 8.250 -0.122 0.000 0.430 179 T N 10.271 124.901 114.554 0.127 0.000 2.738 179 T HA 0.115 nan 4.350 nan 0.000 0.293 179 T C 0.269 175.025 174.700 0.094 0.000 0.913 179 T CA 1.322 63.485 62.100 0.106 0.000 1.103 179 T CB -0.473 68.463 68.868 0.113 0.000 0.880 179 T HN 0.752 9.098 8.240 0.177 0.000 0.526 180 E N 6.287 126.555 120.200 0.112 0.000 2.208 180 E HA -0.086 nan 4.350 nan 0.000 0.193 180 E C -0.123 176.658 176.600 0.302 0.000 0.988 180 E CA 1.504 58.038 56.400 0.223 0.000 0.828 180 E CB 0.904 30.814 29.700 0.350 0.000 0.763 180 E HN 0.476 8.890 8.360 0.089 0.000 0.478 181 F N -6.680 113.332 119.950 0.103 0.000 2.669 181 F HA 0.212 nan 4.527 nan 0.000 0.315 181 F C -3.188 172.621 175.800 0.016 0.000 1.109 181 F CA -1.591 56.455 58.000 0.076 0.000 1.028 181 F CB 1.624 40.691 39.000 0.111 0.000 1.287 181 F HN -0.791 7.423 8.300 -0.115 0.017 0.452 182 D N 1.021 121.475 120.400 0.090 0.000 2.494 182 D HA 0.344 nan 4.640 nan 0.000 0.259 182 D C 1.016 177.367 176.300 0.086 0.000 1.109 182 D CA -2.159 51.763 54.000 -0.131 0.000 1.040 182 D CB 1.728 42.470 40.800 -0.097 0.000 1.175 182 D HN 0.306 9.164 8.370 0.212 -0.360 0.584 183 F N -1.827 118.192 119.950 0.115 0.000 2.115 183 F HA -0.393 nan 4.527 nan 0.000 0.300 183 F C 2.016 177.960 175.800 0.241 0.000 1.092 183 F CA 4.625 62.733 58.000 0.179 0.000 1.245 183 F CB -0.346 38.691 39.000 0.063 0.000 0.995 183 F HN 0.450 8.558 8.300 -0.321 0.000 0.481 184 S N -1.020 114.886 115.700 0.344 0.000 2.368 184 S HA -0.416 nan 4.470 nan 0.000 0.225 184 S C 2.254 176.993 174.600 0.231 0.000 1.030 184 S CA 3.450 61.794 58.200 0.241 0.000 0.999 184 S CB -0.375 62.924 63.200 0.166 0.000 0.844 184 S HN -0.067 8.569 8.310 0.299 -0.146 0.459 185 D N 3.308 123.866 120.400 0.263 0.000 2.104 185 D HA -0.295 nan 4.640 nan 0.000 0.194 185 D C 1.888 178.326 176.300 0.229 0.000 0.994 185 D CA 3.372 57.514 54.000 0.237 0.000 0.830 185 D CB -0.408 40.577 40.800 0.308 0.000 0.959 185 D HN -0.840 7.805 8.370 0.269 -0.114 0.452 186 Y N 0.279 120.733 120.300 0.257 0.000 2.128 186 Y HA -0.443 nan 4.550 nan 0.000 0.284 186 Y C 1.967 177.959 175.900 0.153 0.000 1.154 186 Y CA 3.446 61.660 58.100 0.191 0.000 1.149 186 Y CB 0.116 38.830 38.460 0.424 0.000 0.976 186 Y HN -0.311 8.341 8.280 0.621 0.000 0.505 187 V N -1.476 118.558 119.914 0.201 0.000 2.332 187 V HA -0.432 nan 4.120 nan 0.000 0.248 187 V C 1.876 177.959 176.094 -0.019 0.000 1.055 187 V CA 3.294 65.637 62.300 0.071 0.000 1.038 187 V CB -0.396 31.525 31.823 0.163 0.000 0.651 187 V HN -0.241 8.189 8.190 0.400 0.000 0.450 188 K N -1.052 119.359 120.400 0.019 0.000 2.025 188 K HA -0.167 nan 4.320 nan 0.000 0.207 188 K C 0.863 177.434 176.600 -0.048 0.000 1.049 188 K CA 1.320 57.607 56.287 0.001 0.000 0.933 188 K CB 0.560 33.081 32.500 0.034 0.000 0.714 188 K HN -0.161 8.040 8.250 0.077 0.095 0.438 189 R N -1.088 119.361 120.500 -0.085 0.000 2.521 189 R HA 0.195 nan 4.340 nan 0.000 0.295 189 R C -1.079 175.078 176.300 -0.237 0.000 1.183 189 R CA -0.621 55.406 56.100 -0.122 0.000 0.957 189 R CB 0.554 30.810 30.300 -0.074 0.000 1.171 189 R HN -0.050 8.180 8.270 -0.067 0.000 0.494 190 K N 2.935 123.139 120.400 -0.326 0.000 2.362 190 K HA -0.203 nan 4.320 nan 0.000 0.200 190 K C -0.777 175.666 176.600 -0.262 0.000 1.046 190 K CA 1.219 57.187 56.287 -0.531 0.000 0.952 190 K CB -0.316 31.909 32.500 -0.458 0.000 0.753 190 K HN 0.165 8.268 8.250 -0.245 0.000 0.466 191 D N -0.978 119.316 120.400 -0.176 0.000 2.433 191 D HA -0.003 nan 4.640 nan 0.000 0.274 191 D C -0.496 175.713 176.300 -0.151 0.000 1.344 191 D CA -2.126 51.798 54.000 -0.126 0.000 0.989 191 D CB -0.176 40.564 40.800 -0.100 0.000 1.116 191 D HN -0.438 7.775 8.370 -0.170 0.055 0.533 192 P HA -0.232 nan 4.420 nan 0.000 0.215 192 P C 1.082 178.275 177.300 -0.179 0.000 1.157 192 P CA 2.317 65.311 63.100 -0.177 0.000 0.868 192 P CB 0.448 32.053 31.700 -0.159 0.000 0.788 193 D N -2.977 117.337 120.400 -0.144 0.000 2.144 193 D HA -0.266 nan 4.640 nan 0.000 0.199 193 D C 1.605 177.839 176.300 -0.110 0.000 0.984 193 D CA 3.337 57.261 54.000 -0.127 0.000 0.834 193 D CB -0.641 40.093 40.800 -0.110 0.000 0.955 193 D HN -0.269 8.125 8.370 -0.130 -0.103 0.465 194 A N -1.257 121.502 122.820 -0.102 0.000 1.929 194 A HA -0.154 nan 4.320 nan 0.000 0.216 194 A C 1.636 179.202 177.584 -0.030 0.000 1.176 194 A CA 2.499 54.497 52.037 -0.066 0.000 0.628 194 A CB -0.278 18.690 19.000 -0.053 0.000 0.816 194 A HN -0.697 7.617 8.150 -0.109 -0.229 0.444 195 L N -3.815 117.331 121.223 -0.128 0.000 2.191 195 L HA -0.266 nan 4.340 nan 0.000 0.212 195 L C 1.594 178.479 176.870 0.026 0.000 1.103 195 L CA 2.729 57.451 54.840 -0.196 0.000 0.769 195 L CB 0.014 41.613 42.059 -0.767 0.000 0.908 195 L HN -0.167 7.875 8.230 -0.181 0.079 0.438 196 L N -5.851 115.377 121.223 0.009 0.000 2.693 196 L HA 0.158 nan 4.340 nan 0.000 0.235 196 L C 1.046 177.942 176.870 0.043 0.000 1.127 196 L CA -0.164 54.724 54.840 0.081 0.000 0.914 196 L CB -0.089 41.958 42.059 -0.020 0.000 1.193 196 L HN -0.490 7.668 8.230 -0.076 0.026 0.502 197 K N 1.165 121.545 120.400 -0.033 0.000 2.281 197 K HA -0.340 nan 4.320 nan 0.000 0.203 197 K C 0.963 177.434 176.600 -0.216 0.000 1.046 197 K CA 2.948 59.130 56.287 -0.175 0.000 0.938 197 K CB -0.121 32.193 32.500 -0.310 0.000 0.737 197 K HN -0.571 7.552 8.250 -0.023 0.114 0.458 198 H N -3.233 115.875 119.070 0.064 0.000 2.592 198 H HA 0.067 nan 4.556 nan 0.000 0.265 198 H C 0.756 176.154 175.328 0.117 0.000 0.955 198 H CA 0.570 56.666 56.048 0.081 0.000 1.175 198 H CB 0.451 30.262 29.762 0.083 0.000 1.433 198 H HN -0.212 8.092 8.280 0.154 0.068 0.537 199 V N 1.375 121.438 119.914 0.248 0.000 2.720 199 V HA -0.311 nan 4.120 nan 0.000 0.307 199 V C -0.317 175.945 176.094 0.280 0.000 1.071 199 V CA 1.634 64.109 62.300 0.291 0.000 1.199 199 V CB -0.788 31.230 31.823 0.324 0.000 0.900 199 V HN -0.534 7.676 8.190 0.211 0.106 0.494 200 K N 4.757 125.320 120.400 0.272 0.000 2.426 200 K HA 0.242 nan 4.320 nan 0.000 0.254 200 K C -1.561 175.134 176.600 0.159 0.000 0.936 200 K CA -2.148 54.253 56.287 0.190 0.000 0.801 200 K CB 1.952 34.514 32.500 0.103 0.000 1.139 200 K HN 0.360 8.773 8.250 0.273 0.000 0.424 201 H N 4.168 123.141 119.070 -0.161 0.000 3.091 201 H HA -0.096 nan 4.556 nan 0.000 0.289 201 H C 0.077 175.201 175.328 -0.341 0.000 0.995 201 H CA 0.127 55.801 56.048 -0.623 0.000 1.461 201 H CB 0.311 29.520 29.762 -0.922 0.000 1.510 201 H HN 0.315 8.650 8.280 0.092 0.000 0.546 202 M N 6.653 126.184 119.600 -0.114 0.000 2.086 202 M HA -0.346 nan 4.480 nan 0.000 0.261 202 M C 0.523 176.630 176.300 -0.322 0.000 1.067 202 M CA 2.216 57.411 55.300 -0.175 0.000 1.116 202 M CB 0.593 33.118 32.600 -0.126 0.000 1.348 202 M HN 0.682 8.968 8.290 -0.006 0.000 0.407 203 L N -5.203 115.713 121.223 -0.511 0.000 3.598 203 L HA -0.448 nan 4.340 nan 0.000 0.422 203 L C -1.162 175.544 176.870 -0.272 0.000 1.262 203 L CA 0.586 55.097 54.840 -0.548 0.000 0.889 203 L CB -1.990 39.724 42.059 -0.574 0.000 1.857 203 L HN -0.249 7.735 8.230 -0.410 0.000 0.858 204 L N -4.655 116.450 121.223 -0.197 0.000 2.931 204 L HA 0.597 nan 4.340 nan 0.000 0.237 204 L C -0.380 176.427 176.870 -0.105 0.000 1.986 204 L CA -1.822 52.935 54.840 -0.138 0.000 2.186 204 L CB 1.918 43.898 42.059 -0.131 0.000 2.326 204 L HN -0.535 7.581 8.230 -0.190 0.000 0.575 205 L N -3.010 118.166 121.223 -0.079 0.000 2.777 205 L HA 0.161 nan 4.340 nan 0.000 0.195 205 L C -0.083 176.769 176.870 -0.030 0.000 1.190 205 L CA 0.420 55.235 54.840 -0.041 0.000 0.933 205 L CB 0.747 42.800 42.059 -0.010 0.000 1.758 205 L HN -0.187 7.995 8.230 -0.081 0.000 0.515 206 T N 0.458 115.041 114.554 0.048 0.000 3.410 206 T HA 0.255 nan 4.350 nan 0.000 0.328 206 T C -0.741 174.144 174.700 0.308 0.000 1.567 206 T CA -0.272 61.911 62.100 0.139 0.000 1.626 206 T CB -1.124 67.814 68.868 0.116 0.000 0.939 206 T HN 0.046 8.323 8.240 0.062 0.000 0.656 207 N N 7.252 126.169 118.700 0.363 0.000 3.124 207 N HA 0.343 nan 4.740 nan 0.000 0.284 207 N C 0.603 176.304 175.510 0.317 0.000 1.209 207 N CA -1.071 52.190 53.050 0.351 0.000 1.149 207 N CB -1.115 37.564 38.487 0.320 0.000 1.434 207 N HN 0.476 9.059 8.380 0.338 0.000 0.529 208 T N 3.886 118.527 114.554 0.145 0.000 2.788 208 T HA -0.230 nan 4.350 nan 0.000 0.268 208 T C 1.767 176.169 174.700 -0.497 0.000 1.044 208 T CA 4.497 66.351 62.100 -0.410 0.000 1.139 208 T CB -0.328 68.142 68.868 -0.663 0.000 0.867 208 T HN -0.128 8.208 8.240 0.238 0.047 0.454 209 F N 1.309 121.146 119.950 -0.189 0.000 2.102 209 F HA -0.341 nan 4.527 nan 0.000 0.298 209 F C 1.695 177.424 175.800 -0.118 0.000 1.105 209 F CA 3.894 61.858 58.000 -0.061 0.000 1.239 209 F CB -0.438 38.621 39.000 0.099 0.000 0.991 209 F HN -0.506 8.375 8.300 0.336 -0.380 0.474 210 G N -2.106 106.773 108.800 0.131 0.000 2.418 210 G HA2 -0.453 nan 3.960 nan 0.000 0.217 210 G HA3 -0.453 nan 3.960 nan 0.000 0.217 210 G C 0.638 175.177 174.900 -0.602 0.000 1.158 210 G CA 1.914 46.984 45.100 -0.050 0.000 0.771 210 G HN 0.068 8.845 8.290 0.257 -0.333 0.545 211 A N 2.078 124.529 122.820 -0.616 0.000 1.877 211 A HA -0.265 nan 4.320 nan 0.000 0.216 211 A C 2.116 179.418 177.584 -0.470 0.000 1.186 211 A CA 2.871 54.450 52.037 -0.763 0.000 0.620 211 A CB -0.674 17.896 19.000 -0.717 0.000 0.822 211 A HN -0.213 7.788 8.150 -0.248 0.000 0.443 212 I N -1.886 118.439 120.570 -0.408 0.000 2.179 212 I HA -0.656 nan 4.170 nan 0.000 0.242 212 I C 1.911 177.958 176.117 -0.117 0.000 1.088 212 I CA 4.371 65.526 61.300 -0.242 0.000 1.357 212 I CB -0.426 37.422 38.000 -0.254 0.000 1.051 212 I HN -0.092 7.833 8.210 -0.475 0.000 0.409 213 N N -0.301 118.336 118.700 -0.105 0.000 2.166 213 N HA -0.352 nan 4.740 nan 0.000 0.186 213 N C 2.168 177.644 175.510 -0.056 0.000 1.019 213 N CA 3.332 56.355 53.050 -0.044 0.000 0.856 213 N CB -0.212 38.271 38.487 -0.007 0.000 0.993 213 N HN -0.324 7.980 8.380 -0.127 0.000 0.426 214 Y N 1.696 121.828 120.300 -0.281 0.000 2.181 214 Y HA -0.417 nan 4.550 nan 0.000 0.288 214 Y C 1.847 177.672 175.900 -0.125 0.000 1.146 214 Y CA 4.095 62.044 58.100 -0.251 0.000 1.164 214 Y CB 0.113 38.272 38.460 -0.503 0.000 0.982 214 Y HN 0.002 8.070 8.280 -0.197 0.094 0.515 215 V N -0.865 119.040 119.914 -0.016 0.000 2.307 215 V HA -0.573 nan 4.120 nan 0.000 0.245 215 V C 1.642 177.777 176.094 0.068 0.000 1.045 215 V CA 4.172 66.459 62.300 -0.022 0.000 1.024 215 V CB -1.276 30.574 31.823 0.044 0.000 0.651 215 V HN -0.357 7.752 8.190 0.005 0.084 0.449 216 A N -2.157 120.728 122.820 0.108 0.000 1.948 216 A HA -0.352 nan 4.320 nan 0.000 0.220 216 A C 1.530 179.164 177.584 0.084 0.000 1.177 216 A CA 3.602 55.725 52.037 0.145 0.000 0.636 216 A CB -0.342 18.686 19.000 0.046 0.000 0.815 216 A HN -0.112 8.068 8.150 0.051 0.000 0.449 217 T N -7.875 106.666 114.554 -0.022 0.000 3.000 217 T HA 0.202 nan 4.350 nan 0.000 0.248 217 T C 1.840 176.465 174.700 -0.124 0.000 1.034 217 T CA 1.880 63.949 62.100 -0.051 0.000 1.060 217 T CB 0.764 69.602 68.868 -0.050 0.000 0.983 217 T HN -0.434 7.753 8.240 -0.066 0.014 0.482 218 E N 0.277 120.298 120.200 -0.299 0.000 2.431 218 E HA 0.290 nan 4.350 nan 0.000 0.200 218 E C 1.339 177.737 176.600 -0.338 0.000 0.995 218 E CA 1.028 57.172 56.400 -0.428 0.000 0.915 218 E CB 0.456 29.574 29.700 -0.971 0.000 0.930 218 E HN 0.351 8.390 8.360 -0.359 0.105 0.496 219 V N -1.386 118.368 119.914 -0.268 0.000 2.806 219 V HA 0.074 nan 4.120 nan 0.000 0.239 219 V C 1.004 177.055 176.094 -0.072 0.000 1.113 219 V CA 2.010 64.179 62.300 -0.218 0.000 1.137 219 V CB 1.152 32.775 31.823 -0.333 0.000 0.865 219 V HN -0.533 7.516 8.190 -0.235 0.000 0.482 220 F N 1.797 121.790 119.950 0.071 0.000 2.679 220 F HA -0.070 nan 4.527 nan 0.000 0.351 220 F C -0.852 174.973 175.800 0.041 0.000 1.279 220 F CA 0.741 58.813 58.000 0.121 0.000 1.227 220 F CB -1.795 37.239 39.000 0.056 0.000 1.623 220 F HN -0.483 7.892 8.300 0.125 0.000 0.666 221 R N 2.026 122.638 120.500 0.187 0.000 2.574 221 R HA 0.326 nan 4.340 nan 0.000 0.288 221 R C 0.080 176.433 176.300 0.089 0.000 1.004 221 R CA -1.718 54.444 56.100 0.104 0.000 0.895 221 R CB 2.901 33.235 30.300 0.057 0.000 1.191 221 R HN -0.348 8.014 8.270 0.209 0.033 0.444 222 E N 6.254 126.486 120.200 0.053 0.000 2.097 222 E HA -0.361 nan 4.350 nan 0.000 0.196 222 E C 1.218 177.846 176.600 0.047 0.000 1.000 222 E CA 3.716 60.137 56.400 0.035 0.000 0.804 222 E CB -0.247 29.463 29.700 0.017 0.000 0.740 222 E HN 0.793 9.180 8.360 0.045 0.000 0.454 223 E N -2.802 117.426 120.200 0.046 0.000 2.265 223 E HA -0.216 nan 4.350 nan 0.000 0.196 223 E C 0.980 177.620 176.600 0.067 0.000 0.996 223 E CA 2.065 58.493 56.400 0.047 0.000 0.832 223 E CB -0.610 29.113 29.700 0.037 0.000 0.756 223 E HN 0.416 8.793 8.360 0.040 0.008 0.491 224 L N -3.467 117.809 121.223 0.088 0.000 2.628 224 L HA 0.143 nan 4.340 nan 0.000 0.229 224 L C 0.019 177.005 176.870 0.193 0.000 1.137 224 L CA -0.493 54.420 54.840 0.121 0.000 0.909 224 L CB 0.048 42.171 42.059 0.106 0.000 1.137 224 L HN -0.316 7.788 8.230 0.086 0.177 0.470 225 G N -2.712 106.182 108.800 0.156 0.000 2.195 225 G HA2 -0.381 nan 3.960 nan 0.000 0.224 225 G HA3 -0.381 nan 3.960 nan 0.000 0.224 225 G C -0.737 174.198 174.900 0.059 0.000 0.990 225 G CA -0.266 44.934 45.100 0.165 0.000 0.639 225 G HN -0.171 8.002 8.290 0.108 0.181 0.514 226 A N 0.832 123.660 122.820 0.013 0.000 2.488 226 A HA -0.087 nan 4.320 nan 0.000 0.249 226 A C -0.214 177.277 177.584 -0.155 0.000 1.083 226 A CA 0.188 52.077 52.037 -0.247 0.000 0.768 226 A CB 0.656 19.626 19.000 -0.049 0.000 1.017 226 A HN -0.560 7.611 8.150 0.123 0.053 0.496 227 R N 4.427 124.793 120.500 -0.222 0.000 2.308 227 R HA 0.211 nan 4.340 nan 0.000 0.305 227 R C -0.954 175.282 176.300 -0.106 0.000 1.053 227 R CA -2.381 53.638 56.100 -0.134 0.000 0.957 227 R CB -0.359 29.855 30.300 -0.143 0.000 1.022 227 R HN 0.137 8.530 8.270 -0.367 -0.344 0.461 228 P HA -0.282 nan 4.420 nan 0.000 0.210 228 P C -0.607 176.649 177.300 -0.073 0.000 1.151 228 P CA 2.083 65.148 63.100 -0.059 0.000 0.949 228 P CB 0.029 31.702 31.700 -0.045 0.000 0.786 229 D N -3.466 116.890 120.400 -0.073 0.000 2.460 229 D HA 0.026 nan 4.640 nan 0.000 0.229 229 D C -1.083 175.161 176.300 -0.095 0.000 1.170 229 D CA -0.433 53.520 54.000 -0.078 0.000 0.827 229 D CB -0.419 40.344 40.800 -0.063 0.000 0.973 229 D HN 0.198 8.529 8.370 -0.066 0.000 0.496 230 A N -0.291 122.460 122.820 -0.114 0.000 2.351 230 A HA 0.138 nan 4.320 nan 0.000 0.257 230 A C 0.362 177.862 177.584 -0.140 0.000 1.087 230 A CA -0.128 51.828 52.037 -0.135 0.000 0.798 230 A CB 1.154 20.054 19.000 -0.166 0.000 1.033 230 A HN -0.725 7.268 8.150 -0.114 0.088 0.488 231 T N 3.584 118.056 114.554 -0.136 0.000 2.834 231 T HA -0.030 nan 4.350 nan 0.000 0.298 231 T C -0.377 174.253 174.700 -0.117 0.000 0.966 231 T CA 1.065 63.093 62.100 -0.121 0.000 1.141 231 T CB 0.306 69.117 68.868 -0.095 0.000 0.905 231 T HN 0.155 8.308 8.240 -0.145 0.000 0.535 232 K N 5.939 126.236 120.400 -0.172 0.000 2.227 232 K HA 0.633 nan 4.320 nan 0.000 0.280 232 K C -1.509 175.067 176.600 -0.040 0.000 1.041 232 K CA -0.167 55.981 56.287 -0.232 0.000 0.905 232 K CB 1.066 33.087 32.500 -0.798 0.000 1.068 232 K HN 0.223 8.356 8.250 -0.195 0.000 0.470 233 V N 4.209 124.239 119.914 0.194 0.000 2.735 233 V HA 0.823 nan 4.120 nan 0.000 0.310 233 V C -2.067 174.213 176.094 0.311 0.000 1.061 233 V CA -1.182 61.259 62.300 0.234 0.000 0.913 233 V CB 3.526 35.488 31.823 0.232 0.000 1.005 233 V HN 0.618 9.022 8.190 0.357 0.000 0.428 234 L N 6.132 127.521 121.223 0.277 0.000 2.385 234 L HA 0.922 nan 4.340 nan 0.000 0.273 234 L C -2.434 174.593 176.870 0.262 0.000 0.990 234 L CA -1.367 53.618 54.840 0.242 0.000 0.821 234 L CB 4.086 46.275 42.059 0.216 0.000 1.279 234 L HN 0.932 9.332 8.230 0.283 0.000 0.412 235 I N 7.004 127.705 120.570 0.218 0.000 2.405 235 I HA 0.449 nan 4.170 nan 0.000 0.280 235 I C -1.151 175.167 176.117 0.335 0.000 1.027 235 I CA -2.139 59.351 61.300 0.316 0.000 1.161 235 I CB -0.380 37.851 38.000 0.385 0.000 1.300 235 I HN 1.111 9.409 8.210 0.146 0.000 0.463 236 I N 8.457 129.189 120.570 0.269 0.000 2.342 236 I HA 0.350 nan 4.170 nan 0.000 0.291 236 I C -1.369 174.896 176.117 0.248 0.000 1.010 236 I CA -0.008 61.427 61.300 0.225 0.000 1.308 236 I CB 0.740 38.797 38.000 0.094 0.000 1.400 236 I HN 1.017 9.284 8.210 0.269 0.105 0.488 237 I N 7.848 128.606 120.570 0.312 0.000 2.406 237 I HA 0.630 nan 4.170 nan 0.000 0.290 237 I C -1.881 174.422 176.117 0.311 0.000 0.999 237 I CA -1.181 60.265 61.300 0.243 0.000 1.124 237 I CB 1.751 39.874 38.000 0.205 0.000 1.289 237 I HN 0.413 8.863 8.210 0.400 0.000 0.441 238 T N 7.193 121.899 114.554 0.253 0.000 2.868 238 T HA 0.486 nan 4.350 nan 0.000 0.306 238 T C -2.277 172.654 174.700 0.385 0.000 1.224 238 T CA -0.867 61.429 62.100 0.326 0.000 1.012 238 T CB 2.889 71.999 68.868 0.404 0.000 1.221 238 T HN 0.843 9.183 8.240 0.166 0.000 0.499 239 D N 2.990 123.628 120.400 0.397 0.000 2.535 239 D HA 0.381 nan 4.640 nan 0.000 0.229 239 D C -1.178 175.247 176.300 0.209 0.000 1.238 239 D CA -1.391 52.864 54.000 0.426 0.000 0.824 239 D CB 1.654 42.736 40.800 0.470 0.000 1.045 239 D HN 0.013 8.908 8.370 0.300 -0.345 0.500 240 G N -1.793 107.112 108.800 0.176 0.000 2.646 240 G HA2 0.160 nan 3.960 nan 0.000 0.291 240 G HA3 0.160 nan 3.960 nan 0.000 0.291 240 G C -2.706 172.254 174.900 0.100 0.000 1.445 240 G CA -0.004 44.978 45.100 -0.196 0.000 0.814 240 G HN -0.945 7.597 8.290 0.421 0.000 0.495 241 E N -0.699 119.493 120.200 -0.013 0.000 2.408 241 E HA -0.058 nan 4.350 nan 0.000 0.259 241 E C -0.552 176.179 176.600 0.218 0.000 1.110 241 E CA 0.215 56.742 56.400 0.211 0.000 0.929 241 E CB 0.664 30.446 29.700 0.135 0.000 0.971 241 E HN 0.109 8.335 8.360 -0.223 0.000 0.438 242 A N 1.194 124.204 122.820 0.317 0.000 2.477 242 A HA -0.031 nan 4.320 nan 0.000 0.246 242 A C 0.686 178.422 177.584 0.253 0.000 1.078 242 A CA 0.503 52.726 52.037 0.310 0.000 0.770 242 A CB 0.504 19.762 19.000 0.430 0.000 1.011 242 A HN 0.036 8.428 8.150 0.403 0.000 0.494 243 T N -2.503 112.175 114.554 0.206 0.000 3.107 243 T HA 0.041 nan 4.350 nan 0.000 0.249 243 T C 0.015 174.805 174.700 0.150 0.000 1.096 243 T CA 0.038 62.224 62.100 0.143 0.000 1.012 243 T CB -0.092 68.831 68.868 0.092 0.000 0.977 243 T HN 0.584 8.831 8.240 0.218 0.124 0.527 244 D N 1.774 122.306 120.400 0.221 0.000 2.666 244 D HA 0.255 nan 4.640 nan 0.000 0.252 244 D C -1.382 174.989 176.300 0.120 0.000 1.143 244 D CA -1.618 52.483 54.000 0.167 0.000 1.096 244 D CB 1.916 42.833 40.800 0.194 0.000 1.260 244 D HN -0.519 7.985 8.370 0.304 0.049 0.633 245 S N -2.550 113.039 115.700 -0.185 0.000 2.643 245 S HA 0.075 nan 4.470 nan 0.000 0.270 245 S C -0.757 173.256 174.600 -0.979 0.000 1.166 245 S CA -0.581 57.146 58.200 -0.788 0.000 0.815 245 S CB 2.840 65.828 63.200 -0.354 0.000 1.139 245 S HN 0.096 8.333 8.310 -0.121 0.000 0.472 246 G N -0.523 107.589 108.800 -1.146 0.000 2.113 246 G HA2 -0.155 nan 3.960 nan 0.000 0.082 246 G HA3 -0.155 nan 3.960 nan 0.000 0.082 246 G C -2.124 172.608 174.900 -0.281 0.000 1.155 246 G CA 0.069 44.855 45.100 -0.523 0.000 1.241 246 G HN 0.315 7.856 8.290 -1.249 0.000 0.453 247 N N -1.626 117.140 118.700 0.110 0.000 2.591 247 N HA 0.072 nan 4.740 nan 0.000 0.263 247 N C -1.104 174.643 175.510 0.396 0.000 1.308 247 N CA -0.222 53.032 53.050 0.341 0.000 0.837 247 N CB 2.346 40.919 38.487 0.143 0.000 1.548 247 N HN -0.052 8.395 8.380 0.112 0.000 0.493 248 I N -6.485 114.262 120.570 0.294 0.000 3.569 248 I HA 0.352 nan 4.170 nan 0.000 0.334 248 I C 0.264 176.430 176.117 0.081 0.000 1.570 248 I CA -1.352 60.048 61.300 0.167 0.000 1.082 248 I CB 0.350 38.425 38.000 0.126 0.000 1.323 248 I HN 0.138 8.508 8.210 0.268 0.000 0.489 249 D N 4.644 125.089 120.400 0.076 0.000 2.149 249 D HA -0.310 nan 4.640 nan 0.000 0.198 249 D C 1.804 178.110 176.300 0.009 0.000 0.990 249 D CA 3.984 58.003 54.000 0.032 0.000 0.839 249 D CB -0.829 39.989 40.800 0.030 0.000 0.948 249 D HN 0.169 8.831 8.370 0.102 -0.230 0.460 250 A N -2.274 120.556 122.820 0.016 0.000 2.125 250 A HA -0.101 nan 4.320 nan 0.000 0.219 250 A C 0.495 178.068 177.584 -0.018 0.000 1.156 250 A CA 2.085 54.121 52.037 -0.001 0.000 0.671 250 A CB -0.572 18.432 19.000 0.007 0.000 0.794 250 A HN 0.085 8.245 8.150 0.034 0.011 0.459 251 A N -4.121 118.691 122.820 -0.014 0.000 2.430 251 A HA 0.245 nan 4.320 nan 0.000 0.243 251 A C 0.868 178.417 177.584 -0.059 0.000 1.254 251 A CA -0.328 51.689 52.037 -0.033 0.000 0.914 251 A CB 0.210 19.205 19.000 -0.008 0.000 0.998 251 A HN -0.265 7.708 8.150 0.004 0.180 0.515 252 K N -0.048 120.318 120.400 -0.055 0.000 2.280 252 K HA -0.331 nan 4.320 nan 0.000 0.202 252 K C 0.591 177.126 176.600 -0.108 0.000 1.047 252 K CA 3.185 59.427 56.287 -0.075 0.000 0.942 252 K CB -0.166 32.299 32.500 -0.058 0.000 0.739 252 K HN -0.402 7.654 8.250 -0.039 0.171 0.457 253 D N -4.245 116.086 120.400 -0.115 0.000 2.349 253 D HA -0.085 nan 4.640 nan 0.000 0.215 253 D C 0.199 176.397 176.300 -0.170 0.000 1.016 253 D CA -0.474 53.445 54.000 -0.135 0.000 0.870 253 D CB -0.748 39.976 40.800 -0.127 0.000 0.917 253 D HN 0.095 8.363 8.370 -0.107 0.037 0.524 254 I N 0.696 121.157 120.570 -0.182 0.000 2.472 254 I HA -0.041 nan 4.170 nan 0.000 0.290 254 I C -0.251 175.786 176.117 -0.134 0.000 1.016 254 I CA -0.158 61.022 61.300 -0.200 0.000 1.348 254 I CB 1.216 39.102 38.000 -0.190 0.000 1.417 254 I HN -0.708 7.351 8.210 -0.156 0.057 0.521 255 I N 6.320 126.843 120.570 -0.079 0.000 2.421 255 I HA -0.028 nan 4.170 nan 0.000 0.291 255 I C -1.192 174.936 176.117 0.018 0.000 1.089 255 I CA -0.719 60.545 61.300 -0.060 0.000 1.354 255 I CB -2.192 35.878 38.000 0.117 0.000 1.413 255 I HN 0.589 8.759 8.210 -0.066 0.000 0.513 256 R N 7.119 127.528 120.500 -0.152 0.000 2.310 256 R HA 0.560 nan 4.340 nan 0.000 0.324 256 R C -1.190 175.127 176.300 0.027 0.000 0.955 256 R CA -1.252 54.842 56.100 -0.011 0.000 0.830 256 R CB 1.571 31.840 30.300 -0.051 0.000 1.154 256 R HN 0.677 8.716 8.270 -0.386 0.000 0.458 257 Y N 4.282 124.712 120.300 0.218 0.000 2.387 257 Y HA 0.720 nan 4.550 nan 0.000 0.336 257 Y C -1.533 174.474 175.900 0.179 0.000 1.067 257 Y CA -0.839 57.423 58.100 0.270 0.000 1.114 257 Y CB 3.420 42.042 38.460 0.269 0.000 1.208 257 Y HN 0.872 9.443 8.280 0.485 0.000 0.458 258 I N 1.733 122.474 120.570 0.286 0.000 2.582 258 I HA 0.771 nan 4.170 nan 0.000 0.292 258 I C -2.348 173.840 176.117 0.120 0.000 1.066 258 I CA -1.792 59.618 61.300 0.184 0.000 1.053 258 I CB 4.022 42.108 38.000 0.144 0.000 1.241 258 I HN 0.517 8.890 8.210 0.271 0.000 0.421 259 I N 7.793 128.407 120.570 0.073 0.000 2.420 259 I HA 0.501 nan 4.170 nan 0.000 0.282 259 I C -1.428 174.638 176.117 -0.085 0.000 1.019 259 I CA -1.443 59.844 61.300 -0.021 0.000 1.130 259 I CB 1.518 39.478 38.000 -0.067 0.000 1.262 259 I HN 1.056 9.224 8.210 0.102 0.103 0.454 260 G N 6.945 115.615 108.800 -0.217 0.000 2.329 260 G HA2 0.675 nan 3.960 nan 0.000 0.309 260 G HA3 0.675 nan 3.960 nan 0.000 0.309 260 G C -2.064 172.764 174.900 -0.120 0.000 1.110 260 G CA -1.359 43.505 45.100 -0.394 0.000 0.923 260 G HN 0.803 8.967 8.290 -0.211 0.000 0.430 261 I N 4.213 124.813 120.570 0.049 0.000 2.603 261 I HA 0.617 nan 4.170 nan 0.000 0.300 261 I C -0.346 175.730 176.117 -0.067 0.000 1.017 261 I CA -1.432 59.762 61.300 -0.177 0.000 1.098 261 I CB 2.296 39.863 38.000 -0.721 0.000 1.279 261 I HN 0.684 9.002 8.210 0.180 0.000 0.437 262 G N 4.040 112.756 108.800 -0.140 0.000 2.710 262 G HA2 -0.272 nan 3.960 nan 0.000 0.668 262 G HA3 -0.272 nan 3.960 nan 0.000 0.668 262 G C 0.111 175.042 174.900 0.052 0.000 1.320 262 G CA -0.325 44.773 45.100 -0.002 0.000 0.860 262 G HN 0.329 8.514 8.290 -0.175 0.000 0.538 263 K N 0.985 121.374 120.400 -0.018 0.000 2.360 263 K HA -0.336 nan 4.320 nan 0.000 0.201 263 K C 1.488 177.991 176.600 -0.161 0.000 1.046 263 K CA 2.307 58.539 56.287 -0.092 0.000 0.940 263 K CB -0.540 31.881 32.500 -0.133 0.000 0.748 263 K HN 0.628 8.880 8.250 0.004 0.000 0.465 264 H N -0.576 118.420 119.070 -0.124 0.000 2.546 264 H HA -0.150 nan 4.556 nan 0.000 0.277 264 H C 0.917 175.941 175.328 -0.506 0.000 1.004 264 H CA 2.357 58.205 56.048 -0.332 0.000 1.231 264 H CB -0.043 29.441 29.762 -0.464 0.000 1.382 264 H HN 0.049 8.211 8.280 -0.113 0.049 0.580 265 F N -2.039 117.981 119.950 0.118 0.000 2.908 265 F HA 0.265 nan 4.527 nan 0.000 0.328 265 F C -0.806 175.020 175.800 0.044 0.000 1.211 265 F CA -1.607 56.441 58.000 0.080 0.000 1.291 265 F CB -0.930 38.112 39.000 0.070 0.000 0.962 265 F HN -0.184 8.003 8.300 0.076 0.159 0.505 266 Q N 0.305 120.180 119.800 0.126 0.000 2.046 266 Q HA -0.132 nan 4.340 nan 0.000 0.200 266 Q C 0.359 176.410 176.000 0.086 0.000 0.975 266 Q CA 1.890 57.742 55.803 0.081 0.000 0.836 266 Q CB 0.821 29.577 28.738 0.031 0.000 0.896 266 Q HN -0.610 7.628 8.270 0.063 0.069 0.428 267 T N -3.587 111.019 114.554 0.087 0.000 2.904 267 T HA 0.140 nan 4.350 nan 0.000 0.290 267 T C 1.106 175.864 174.700 0.096 0.000 1.018 267 T CA -0.921 61.225 62.100 0.076 0.000 1.075 267 T CB 1.456 70.359 68.868 0.060 0.000 0.986 267 T HN -0.418 7.872 8.240 0.083 0.000 0.523 268 K N 2.288 122.729 120.400 0.068 0.000 2.148 268 K HA -0.282 nan 4.320 nan 0.000 0.204 268 K C 2.064 178.692 176.600 0.046 0.000 1.050 268 K CA 2.735 59.057 56.287 0.059 0.000 0.942 268 K CB -0.496 32.028 32.500 0.040 0.000 0.724 268 K HN 0.426 8.709 8.250 0.054 0.000 0.446 269 E N -1.256 118.972 120.200 0.046 0.000 2.038 269 E HA -0.325 nan 4.350 nan 0.000 0.195 269 E C 1.990 178.631 176.600 0.068 0.000 1.000 269 E CA 3.509 59.931 56.400 0.036 0.000 0.803 269 E CB -0.376 29.346 29.700 0.035 0.000 0.750 269 E HN 0.277 8.652 8.360 0.047 0.014 0.448 270 S N -1.025 114.751 115.700 0.127 0.000 2.399 270 S HA -0.353 nan 4.470 nan 0.000 0.231 270 S C 2.560 177.380 174.600 0.367 0.000 1.022 270 S CA 2.868 61.208 58.200 0.233 0.000 0.983 270 S CB -0.145 63.178 63.200 0.205 0.000 0.803 270 S HN -0.369 8.008 8.310 0.112 0.000 0.480 271 Q N 2.202 122.158 119.800 0.260 0.000 2.079 271 Q HA -0.281 nan 4.340 nan 0.000 0.200 271 Q C 3.053 179.047 176.000 -0.010 0.000 0.974 271 Q CA 3.089 58.975 55.803 0.138 0.000 0.840 271 Q CB -0.130 28.675 28.738 0.110 0.000 0.898 271 Q HN -0.514 7.787 8.270 0.210 0.095 0.430 272 E N -0.770 119.340 120.200 -0.151 0.000 2.110 272 E HA -0.270 nan 4.350 nan 0.000 0.193 272 E C 2.573 178.967 176.600 -0.344 0.000 0.988 272 E CA 2.638 58.707 56.400 -0.551 0.000 0.804 272 E CB -0.617 28.853 29.700 -0.383 0.000 0.745 272 E HN -0.035 8.287 8.360 -0.063 0.000 0.458 273 T N -2.603 111.902 114.554 -0.082 0.000 2.918 273 T HA -0.204 nan 4.350 nan 0.000 0.271 273 T C 1.975 176.652 174.700 -0.038 0.000 1.104 273 T CA 3.171 65.264 62.100 -0.011 0.000 1.114 273 T CB -0.821 68.129 68.868 0.136 0.000 0.855 273 T HN -0.395 7.824 8.240 -0.011 0.015 0.518 274 L N -0.361 120.882 121.223 0.033 0.000 2.375 274 L HA -0.070 nan 4.340 nan 0.000 0.215 274 L C 2.341 179.262 176.870 0.084 0.000 1.108 274 L CA 1.784 56.691 54.840 0.112 0.000 0.830 274 L CB -0.505 41.606 42.059 0.087 0.000 0.959 274 L HN -0.528 7.545 8.230 0.028 0.174 0.457 275 H N 0.229 119.228 119.070 -0.118 0.000 2.353 275 H HA -0.318 nan 4.556 nan 0.000 0.298 275 H C 2.148 177.360 175.328 -0.193 0.000 1.103 275 H CA 3.047 59.027 56.048 -0.113 0.000 1.293 275 H CB -0.901 28.812 29.762 -0.081 0.000 1.372 275 H HN 0.215 8.447 8.280 0.120 0.121 0.501 276 K N -0.635 119.634 120.400 -0.219 0.000 2.211 276 K HA -0.302 nan 4.320 nan 0.000 0.204 276 K C 1.222 177.592 176.600 -0.384 0.000 1.047 276 K CA 2.451 58.522 56.287 -0.360 0.000 0.935 276 K CB -0.965 31.218 32.500 -0.528 0.000 0.728 276 K HN -0.028 8.075 8.250 -0.245 0.000 0.452 277 F N -3.388 116.501 119.950 -0.100 0.000 2.569 277 F HA -0.055 nan 4.527 nan 0.000 0.295 277 F C -0.177 175.555 175.800 -0.113 0.000 1.115 277 F CA -0.099 57.810 58.000 -0.150 0.000 1.450 277 F CB 0.278 39.173 39.000 -0.175 0.000 1.107 277 F HN -0.620 7.247 8.300 -0.479 0.145 0.563 278 A N -2.137 120.703 122.820 0.033 0.000 2.281 278 A HA 0.341 nan 4.320 nan 0.000 0.329 278 A C -0.665 176.790 177.584 -0.214 0.000 1.122 278 A CA -1.830 50.173 52.037 -0.056 0.000 0.850 278 A CB 1.918 20.923 19.000 0.008 0.000 1.207 278 A HN -0.602 7.435 8.150 0.004 0.116 0.495 279 S N 2.034 117.443 115.700 -0.485 0.000 2.596 279 S HA -0.084 nan 4.470 nan 0.000 0.260 279 S C -1.196 173.071 174.600 -0.555 0.000 1.336 279 S CA 1.088 58.843 58.200 -0.742 0.000 0.993 279 S CB 0.813 63.116 63.200 -1.496 0.000 0.923 279 S HN 0.285 8.267 8.310 -0.546 0.000 0.567 280 K N 0.408 120.583 120.400 -0.375 0.000 2.123 280 K HA 0.501 nan 4.320 nan 0.000 0.259 280 K C -2.254 174.388 176.600 0.071 0.000 0.960 280 K CA -2.287 53.937 56.287 -0.106 0.000 0.872 280 K CB 1.105 33.553 32.500 -0.086 0.000 1.079 280 K HN 0.101 8.111 8.250 -0.399 0.000 0.440 281 P HA 0.143 nan 4.420 nan 0.000 0.274 281 P C -0.640 176.702 177.300 0.070 0.000 1.237 281 P CA -0.727 62.411 63.100 0.064 0.000 0.793 281 P CB 1.828 33.551 31.700 0.038 0.000 0.977 282 A N 0.504 123.261 122.820 -0.105 0.000 2.014 282 A HA -0.254 nan 4.320 nan 0.000 0.218 282 A C 1.702 179.200 177.584 -0.143 0.000 1.163 282 A CA 2.577 54.460 52.037 -0.256 0.000 0.652 282 A CB -0.420 18.076 19.000 -0.840 0.000 0.808 282 A HN 0.601 8.673 8.150 -0.130 0.000 0.449 283 S N -2.748 112.899 115.700 -0.088 0.000 2.419 283 S HA -0.301 nan 4.470 nan 0.000 0.235 283 S C 0.778 175.330 174.600 -0.079 0.000 1.019 283 S CA 2.619 60.783 58.200 -0.060 0.000 0.982 283 S CB -0.716 62.463 63.200 -0.035 0.000 0.789 283 S HN -0.201 8.041 8.310 -0.074 0.024 0.490 284 E N 0.660 120.777 120.200 -0.138 0.000 2.244 284 E HA 0.002 nan 4.350 nan 0.000 0.196 284 E C 0.739 177.091 176.600 -0.413 0.000 0.939 284 E CA 1.103 57.320 56.400 -0.304 0.000 0.884 284 E CB 1.268 30.665 29.700 -0.505 0.000 0.850 284 E HN -0.745 7.529 8.360 -0.090 0.031 0.481 285 F N -2.895 116.956 119.950 -0.164 0.000 2.664 285 F HA -0.020 nan 4.527 nan 0.000 0.296 285 F C -0.578 175.174 175.800 -0.079 0.000 1.125 285 F CA 1.912 59.749 58.000 -0.270 0.000 1.444 285 F CB 1.323 40.062 39.000 -0.434 0.000 1.114 285 F HN -0.783 7.490 8.300 -0.044 0.000 0.576 286 V N -0.735 119.210 119.914 0.051 0.000 2.347 286 V HA 0.205 nan 4.120 nan 0.000 0.280 286 V C -1.049 175.060 176.094 0.025 0.000 1.021 286 V CA -1.023 61.296 62.300 0.031 0.000 0.847 286 V CB -0.539 31.257 31.823 -0.045 0.000 0.990 286 V HN -0.269 7.820 8.190 -0.005 0.098 0.444 287 K N 8.023 128.443 120.400 0.033 0.000 2.323 287 K HA 0.418 nan 4.320 nan 0.000 0.259 287 K C -1.693 174.878 176.600 -0.049 0.000 0.947 287 K CA -1.437 54.855 56.287 0.008 0.000 0.819 287 K CB 2.328 34.847 32.500 0.032 0.000 1.109 287 K HN 0.548 8.826 8.250 0.045 0.000 0.429 288 I N 3.035 123.578 120.570 -0.044 0.000 2.339 288 I HA 0.477 nan 4.170 nan 0.000 0.290 288 I C -0.639 175.450 176.117 -0.045 0.000 0.994 288 I CA -2.122 59.141 61.300 -0.062 0.000 1.191 288 I CB -0.152 37.836 38.000 -0.019 0.000 1.343 288 I HN 0.392 8.591 8.210 -0.019 0.000 0.458 289 L N 7.455 128.633 121.223 -0.074 0.000 2.313 289 L HA 0.341 nan 4.340 nan 0.000 0.283 289 L C 0.262 177.087 176.870 -0.075 0.000 1.013 289 L CA -1.171 53.617 54.840 -0.087 0.000 0.816 289 L CB 1.880 43.844 42.059 -0.158 0.000 1.236 289 L HN 0.797 8.971 8.230 -0.094 0.000 0.419 290 D N 1.580 121.956 120.400 -0.040 0.000 2.269 290 D HA -0.163 nan 4.640 nan 0.000 0.208 290 D C -0.644 175.632 176.300 -0.040 0.000 0.963 290 D CA 1.864 55.854 54.000 -0.017 0.000 0.864 290 D CB 0.269 41.074 40.800 0.007 0.000 0.936 290 D HN 0.359 8.712 8.370 -0.028 0.000 0.505 291 T N -7.804 106.707 114.554 -0.072 0.000 2.864 291 T HA 0.189 nan 4.350 nan 0.000 0.299 291 T C 0.006 174.634 174.700 -0.121 0.000 1.166 291 T CA -1.982 60.097 62.100 -0.036 0.000 1.007 291 T CB 2.897 71.797 68.868 0.054 0.000 1.219 291 T HN -0.857 7.306 8.240 -0.078 0.030 0.506 292 F N -0.207 119.753 119.950 0.016 0.000 2.407 292 F HA -0.102 nan 4.527 nan 0.000 0.299 292 F C 1.893 177.688 175.800 -0.008 0.000 1.097 292 F CA 3.275 61.273 58.000 -0.003 0.000 1.422 292 F CB -0.014 38.989 39.000 0.004 0.000 1.067 292 F HN 0.122 8.665 8.300 0.405 0.000 0.539 293 E N 0.894 121.188 120.200 0.157 0.000 2.153 293 E HA -0.274 nan 4.350 nan 0.000 0.194 293 E C 1.875 178.512 176.600 0.063 0.000 0.988 293 E CA 2.896 59.354 56.400 0.097 0.000 0.811 293 E CB -0.749 28.998 29.700 0.078 0.000 0.746 293 E HN -0.150 8.270 8.360 0.168 0.041 0.466 294 K N -1.475 118.943 120.400 0.029 0.000 2.442 294 K HA -0.219 nan 4.320 nan 0.000 0.198 294 K C 2.170 178.774 176.600 0.007 0.000 1.044 294 K CA 1.417 57.709 56.287 0.009 0.000 0.948 294 K CB -0.849 31.636 32.500 -0.025 0.000 0.762 294 K HN -0.519 7.630 8.250 0.023 0.115 0.472 295 L N -0.927 120.293 121.223 -0.005 0.000 2.201 295 L HA -0.339 nan 4.340 nan 0.000 0.212 295 L C 1.608 178.597 176.870 0.198 0.000 1.105 295 L CA 2.826 57.653 54.840 -0.023 0.000 0.775 295 L CB -0.413 41.597 42.059 -0.082 0.000 0.913 295 L HN -0.299 7.751 8.230 0.006 0.184 0.440 296 K N -0.270 120.230 120.400 0.166 0.000 2.057 296 K HA -0.307 nan 4.320 nan 0.000 0.206 296 K C 1.898 178.614 176.600 0.195 0.000 1.050 296 K CA 2.848 59.257 56.287 0.203 0.000 0.935 296 K CB -0.657 31.919 32.500 0.127 0.000 0.715 296 K HN -0.151 8.140 8.250 0.110 0.025 0.439 297 D N 0.439 120.913 120.400 0.123 0.000 2.097 297 D HA -0.254 nan 4.640 nan 0.000 0.195 297 D C 2.264 178.629 176.300 0.107 0.000 0.989 297 D CA 3.419 57.470 54.000 0.085 0.000 0.827 297 D CB -0.315 40.516 40.800 0.050 0.000 0.966 297 D HN -0.622 7.726 8.370 0.097 0.081 0.456 298 L N -0.314 120.996 121.223 0.146 0.000 2.046 298 L HA -0.294 nan 4.340 nan 0.000 0.208 298 L C 1.269 178.327 176.870 0.313 0.000 1.077 298 L CA 3.108 58.062 54.840 0.189 0.000 0.747 298 L CB -0.190 41.958 42.059 0.149 0.000 0.896 298 L HN -0.136 8.166 8.230 0.121 0.000 0.432 299 F N -1.158 118.937 119.950 0.242 0.000 2.171 299 F HA -0.348 nan 4.527 nan 0.000 0.300 299 F C 1.418 177.230 175.800 0.021 0.000 1.090 299 F CA 3.160 61.225 58.000 0.109 0.000 1.293 299 F CB -0.441 38.577 39.000 0.029 0.000 1.013 299 F HN -0.141 8.483 8.300 0.540 0.000 0.486 300 T N 2.353 116.862 114.554 -0.076 0.000 2.652 300 T HA -0.436 nan 4.350 nan 0.000 0.267 300 T C 2.464 177.060 174.700 -0.174 0.000 1.039 300 T CA 5.154 67.136 62.100 -0.195 0.000 1.153 300 T CB -0.563 68.266 68.868 -0.064 0.000 0.863 300 T HN -0.240 7.990 8.240 0.113 0.078 0.428 301 E N 1.884 122.045 120.200 -0.064 0.000 2.077 301 E HA -0.304 nan 4.350 nan 0.000 0.193 301 E C 2.722 179.287 176.600 -0.058 0.000 0.989 301 E CA 3.004 59.379 56.400 -0.041 0.000 0.800 301 E CB -0.267 29.438 29.700 0.009 0.000 0.746 301 E HN -0.129 8.228 8.360 -0.005 0.000 0.452 302 L N -2.412 118.782 121.223 -0.048 0.000 2.141 302 L HA -0.197 nan 4.340 nan 0.000 0.209 302 L C 2.226 179.013 176.870 -0.138 0.000 1.094 302 L CA 3.084 57.897 54.840 -0.045 0.000 0.763 302 L CB -0.686 41.399 42.059 0.044 0.000 0.908 302 L HN -0.070 8.076 8.230 -0.008 0.079 0.437 303 Q N -0.970 118.665 119.800 -0.275 0.000 2.224 303 Q HA -0.261 nan 4.340 nan 0.000 0.203 303 Q C 2.242 178.091 176.000 -0.252 0.000 0.970 303 Q CA 2.866 58.478 55.803 -0.318 0.000 0.865 303 Q CB -0.382 28.070 28.738 -0.478 0.000 0.922 303 Q HN -0.169 7.877 8.270 -0.347 0.016 0.445 304 K N -1.406 118.876 120.400 -0.197 0.000 2.442 304 K HA -0.156 nan 4.320 nan 0.000 0.198 304 K C 0.960 177.456 176.600 -0.174 0.000 1.042 304 K CA 1.026 57.212 56.287 -0.167 0.000 0.958 304 K CB -0.486 31.961 32.500 -0.089 0.000 0.766 304 K HN -0.475 7.530 8.250 -0.176 0.139 0.474 305 K N -2.356 117.969 120.400 -0.125 0.000 2.410 305 K HA 0.031 nan 4.320 nan 0.000 0.200 305 K C -0.107 176.446 176.600 -0.079 0.000 1.023 305 K CA -0.814 55.474 56.287 0.002 0.000 1.149 305 K CB 0.074 32.612 32.500 0.062 0.000 0.859 305 K HN -0.574 7.412 8.250 -0.123 0.190 0.514 306 I N 1.774 122.140 120.570 -0.339 0.000 2.342 306 I HA -0.088 nan 4.170 nan 0.000 0.291 306 I C -0.758 175.021 176.117 -0.563 0.000 1.010 306 I CA 0.676 61.810 61.300 -0.276 0.000 1.308 306 I CB 0.540 38.418 38.000 -0.203 0.000 1.400 306 I HN -0.662 7.145 8.210 -0.383 0.173 0.488 307 Y N 4.948 125.266 120.300 0.030 0.000 2.597 307 Y HA 0.110 nan 4.550 nan 0.000 0.340 307 Y C -0.631 175.293 175.900 0.041 0.000 1.097 307 Y CA -1.049 57.068 58.100 0.028 0.000 1.037 307 Y CB 2.198 40.673 38.460 0.024 0.000 1.305 307 Y HN -0.028 8.339 8.280 0.146 0.000 0.463 308 V N 4.414 124.450 119.914 0.202 0.000 2.339 308 V HA 0.155 nan 4.120 nan 0.000 0.261 308 V C -0.544 175.623 176.094 0.121 0.000 1.058 308 V CA -0.561 61.817 62.300 0.129 0.000 0.897 308 V CB -0.773 31.104 31.823 0.090 0.000 1.052 308 V HN 0.089 8.414 8.190 0.226 0.000 0.480 309 I N 6.306 126.938 120.570 0.104 0.000 2.634 309 I HA 0.089 nan 4.170 nan 0.000 0.284 309 I C 0.801 176.942 176.117 0.041 0.000 1.124 309 I CA -0.421 60.918 61.300 0.065 0.000 1.417 309 I CB -0.004 38.029 38.000 0.055 0.000 1.396 309 I HN 0.204 8.479 8.210 0.109 0.000 0.571 310 E N 0.000 120.214 120.200 0.023 0.000 2.725 310 E HA 0.000 nan 4.350 nan 0.000 0.291 310 E CA 0.000 56.409 56.400 0.015 0.000 0.976 310 E CB 0.000 29.703 29.700 0.005 0.000 0.812 310 E HN 0.000 8.369 8.360 0.015 0.000 0.440