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 1zop_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 0.844 119.459 118.700 -0.143 0.000 2.530 129 N HA 0.139 nan 4.740 nan 0.000 0.273 129 N C -1.084 174.274 175.510 -0.253 0.000 1.173 129 N CA -0.110 52.828 53.050 -0.187 0.000 0.967 129 N CB 0.886 39.287 38.487 -0.143 0.000 1.109 129 N HN 0.001 8.313 8.380 -0.114 0.000 0.453 130 V N 2.711 122.408 119.914 -0.362 0.000 2.443 130 V HA 0.266 nan 4.120 nan 0.000 0.293 130 V C -1.831 174.092 176.094 -0.286 0.000 1.021 130 V CA -0.907 61.165 62.300 -0.380 0.000 0.848 130 V CB 2.280 33.664 31.823 -0.732 0.000 0.998 130 V HN 0.175 8.135 8.190 -0.383 0.000 0.424 131 D N 7.893 128.194 120.400 -0.164 0.000 2.412 131 D HA 0.583 nan 4.640 nan 0.000 0.224 131 D C -2.052 174.391 176.300 0.237 0.000 1.093 131 D CA -0.615 53.302 54.000 -0.138 0.000 0.850 131 D CB 1.030 41.605 40.800 -0.375 0.000 1.046 131 D HN 0.424 8.723 8.370 -0.118 0.000 0.507 132 L N 5.092 126.428 121.223 0.189 0.000 2.317 132 L HA 0.817 nan 4.340 nan 0.000 0.281 132 L C -2.444 174.446 176.870 0.034 0.000 1.024 132 L CA -0.984 53.939 54.840 0.139 0.000 0.810 132 L CB 3.118 45.186 42.059 0.015 0.000 1.240 132 L HN 0.379 8.640 8.230 0.052 0.000 0.427 133 V N 4.970 124.861 119.914 -0.040 0.000 2.495 133 V HA 0.565 nan 4.120 nan 0.000 0.298 133 V C -1.168 174.830 176.094 -0.160 0.000 1.031 133 V CA -1.478 60.695 62.300 -0.211 0.000 0.871 133 V CB 2.371 34.037 31.823 -0.261 0.000 0.988 133 V HN 0.937 9.084 8.190 0.108 0.108 0.432 134 F N 6.958 126.952 119.950 0.073 0.000 2.405 134 F HA 0.561 nan 4.527 nan 0.000 0.355 134 F C -1.744 174.188 175.800 0.220 0.000 1.121 134 F CA -1.482 56.617 58.000 0.164 0.000 1.112 134 F CB 1.372 40.455 39.000 0.137 0.000 1.126 134 F HN 0.632 8.925 8.300 -0.012 0.000 0.481 135 L N 6.239 127.710 121.223 0.413 0.000 2.324 135 L HA 0.706 nan 4.340 nan 0.000 0.274 135 L C -2.429 174.747 176.870 0.510 0.000 1.012 135 L CA -1.313 53.720 54.840 0.322 0.000 0.859 135 L CB 1.646 43.760 42.059 0.091 0.000 1.224 135 L HN 0.632 9.105 8.230 0.405 0.000 0.429 136 F N 4.522 124.693 119.950 0.369 0.000 2.450 136 F HA 0.823 nan 4.527 nan 0.000 0.332 136 F C -1.921 174.002 175.800 0.205 0.000 1.093 136 F CA -3.733 54.448 58.000 0.301 0.000 1.003 136 F CB 2.316 41.377 39.000 0.103 0.000 1.151 136 F HN 0.708 9.191 8.300 0.305 0.000 0.474 137 D N 3.137 123.599 120.400 0.104 0.000 2.417 137 D HA -0.048 nan 4.640 nan 0.000 0.250 137 D C -0.153 176.110 176.300 -0.061 0.000 1.166 137 D CA 0.821 54.555 54.000 -0.444 0.000 0.881 137 D CB 0.528 41.264 40.800 -0.107 0.000 1.164 137 D HN 0.107 8.679 8.370 0.337 0.000 0.467 138 G N 5.138 113.816 108.800 -0.203 0.000 4.250 138 G HA2 0.244 nan 3.960 nan 0.000 0.295 138 G HA3 0.244 nan 3.960 nan 0.000 0.295 138 G C -0.775 174.167 174.900 0.070 0.000 1.081 138 G CA -0.672 44.474 45.100 0.077 0.000 0.854 138 G HN 0.519 8.478 8.290 -0.552 0.000 0.524 139 S N 1.052 116.740 115.700 -0.021 0.000 2.587 139 S HA 0.047 nan 4.470 nan 0.000 0.260 139 S C 0.999 175.601 174.600 0.003 0.000 1.353 139 S CA 0.872 59.044 58.200 -0.046 0.000 0.995 139 S CB 1.587 64.746 63.200 -0.070 0.000 0.912 139 S HN 0.370 8.945 8.310 -0.082 -0.314 0.568 140 M N 2.268 121.812 119.600 -0.094 0.000 2.267 140 M HA -0.349 nan 4.480 nan 0.000 0.263 140 M C 0.672 176.944 176.300 -0.047 0.000 1.063 140 M CA 3.101 58.323 55.300 -0.130 0.000 1.090 140 M CB 0.066 32.599 32.600 -0.112 0.000 1.392 140 M HN 0.721 8.866 8.290 -0.098 0.085 0.422 141 S N -2.334 113.375 115.700 0.016 0.000 2.402 141 S HA -0.176 nan 4.470 nan 0.000 0.229 141 S C 0.531 175.188 174.600 0.095 0.000 1.021 141 S CA 1.442 59.687 58.200 0.076 0.000 0.974 141 S CB -0.200 63.073 63.200 0.122 0.000 0.800 141 S HN -0.136 8.145 8.310 0.002 0.030 0.484 142 L N 2.854 124.152 121.223 0.126 0.000 2.462 142 L HA -0.196 nan 4.340 nan 0.000 0.272 142 L C -0.560 176.355 176.870 0.076 0.000 1.166 142 L CA 0.338 55.222 54.840 0.074 0.000 0.880 142 L CB 0.036 42.123 42.059 0.047 0.000 1.142 142 L HN -0.837 7.454 8.230 0.155 0.032 0.473 143 Q N 3.323 123.086 119.800 -0.061 0.000 2.306 143 Q HA 0.305 nan 4.340 nan 0.000 0.241 143 Q C -0.687 175.287 176.000 -0.043 0.000 0.948 143 Q CA -3.093 52.683 55.803 -0.045 0.000 0.886 143 Q CB -0.397 28.293 28.738 -0.079 0.000 1.227 143 Q HN 0.178 8.740 8.270 -0.165 -0.391 0.457 144 P HA -0.342 nan 4.420 nan 0.000 0.217 144 P C 0.998 178.298 177.300 0.000 0.000 1.158 144 P CA 3.583 66.700 63.100 0.028 0.000 0.887 144 P CB -0.311 31.401 31.700 0.021 0.000 0.792 145 D N -5.497 114.874 120.400 -0.049 0.000 2.178 145 D HA -0.254 nan 4.640 nan 0.000 0.202 145 D C 2.174 178.392 176.300 -0.138 0.000 0.974 145 D CA 3.334 57.292 54.000 -0.070 0.000 0.841 145 D CB -1.062 39.702 40.800 -0.060 0.000 0.953 145 D HN 0.634 8.971 8.370 -0.051 0.003 0.478 146 E N 0.102 120.141 120.200 -0.269 0.000 2.072 146 E HA -0.261 nan 4.350 nan 0.000 0.190 146 E C 2.268 178.675 176.600 -0.322 0.000 0.982 146 E CA 2.137 58.180 56.400 -0.596 0.000 0.803 146 E CB -0.179 28.788 29.700 -1.222 0.000 0.755 146 E HN -0.638 7.469 8.360 -0.238 0.109 0.453 147 F N 0.933 120.669 119.950 -0.357 0.000 2.171 147 F HA -0.356 nan 4.527 nan 0.000 0.300 147 F C 1.660 177.338 175.800 -0.202 0.000 1.090 147 F CA 3.039 60.859 58.000 -0.301 0.000 1.293 147 F CB 0.364 39.086 39.000 -0.464 0.000 1.013 147 F HN 0.036 8.294 8.300 -0.071 0.000 0.486 148 Q N -0.992 118.745 119.800 -0.106 0.000 2.124 148 Q HA -0.359 nan 4.340 nan 0.000 0.202 148 Q C 2.274 178.164 176.000 -0.184 0.000 0.977 148 Q CA 2.927 58.633 55.803 -0.161 0.000 0.850 148 Q CB -0.540 28.154 28.738 -0.073 0.000 0.901 148 Q HN -0.068 8.195 8.270 -0.012 0.000 0.429 149 K N -0.337 119.990 120.400 -0.123 0.000 2.148 149 K HA -0.248 nan 4.320 nan 0.000 0.204 149 K C 2.729 179.288 176.600 -0.069 0.000 1.050 149 K CA 3.214 59.468 56.287 -0.055 0.000 0.942 149 K CB -0.286 32.239 32.500 0.042 0.000 0.724 149 K HN -0.521 7.555 8.250 -0.116 0.104 0.446 150 I N 0.245 120.734 120.570 -0.135 0.000 2.286 150 I HA -0.446 nan 4.170 nan 0.000 0.245 150 I C 1.466 177.362 176.117 -0.369 0.000 1.104 150 I CA 3.910 65.098 61.300 -0.187 0.000 1.397 150 I CB -0.078 37.807 38.000 -0.193 0.000 1.072 150 I HN -0.553 7.449 8.210 -0.158 0.114 0.417 151 L N -0.768 120.141 121.223 -0.523 0.000 2.083 151 L HA -0.477 nan 4.340 nan 0.000 0.209 151 L C 2.197 178.823 176.870 -0.407 0.000 1.083 151 L CA 3.362 57.858 54.840 -0.573 0.000 0.752 151 L CB -0.831 40.896 42.059 -0.554 0.000 0.899 151 L HN -0.406 7.431 8.230 -0.536 0.071 0.433 152 D N -0.218 120.009 120.400 -0.288 0.000 2.097 152 D HA -0.275 nan 4.640 nan 0.000 0.195 152 D C 2.226 178.341 176.300 -0.309 0.000 0.989 152 D CA 3.353 57.203 54.000 -0.250 0.000 0.827 152 D CB -0.434 40.271 40.800 -0.158 0.000 0.966 152 D HN -0.016 8.121 8.370 -0.252 0.082 0.456 153 F N 1.495 121.210 119.950 -0.392 0.000 2.069 153 F HA -0.446 nan 4.527 nan 0.000 0.298 153 F C 1.387 176.828 175.800 -0.599 0.000 1.113 153 F CA 3.698 61.435 58.000 -0.438 0.000 1.214 153 F CB 0.198 39.023 39.000 -0.291 0.000 0.978 153 F HN -0.472 7.795 8.300 -0.055 0.000 0.474 154 M N -2.056 117.172 119.600 -0.620 0.000 2.080 154 M HA -0.615 nan 4.480 nan 0.000 0.260 154 M C 2.193 177.958 176.300 -0.892 0.000 1.068 154 M CA 4.323 58.944 55.300 -1.133 0.000 1.109 154 M CB -0.228 31.681 32.600 -1.152 0.000 1.342 154 M HN -0.294 7.763 8.290 -0.390 0.000 0.405 155 K N -0.834 119.191 120.400 -0.625 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 -0.513 0.000 1.049 155 K CA 3.521 59.525 56.287 -0.472 0.000 0.931 155 K CB -0.368 31.923 32.500 -0.349 0.000 0.714 155 K HN -0.463 7.446 8.250 -0.568 0.000 0.440 156 D N 0.221 120.212 120.400 -0.682 0.000 2.104 156 D HA -0.238 nan 4.640 nan 0.000 0.194 156 D C 2.521 178.312 176.300 -0.850 0.000 0.994 156 D CA 3.413 56.874 54.000 -0.897 0.000 0.830 156 D CB -0.290 39.567 40.800 -1.571 0.000 0.959 156 D HN 0.003 7.954 8.370 -0.699 0.000 0.452 157 V N 0.097 119.465 119.914 -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 4.354 66.394 62.300 -0.434 0.000 1.036 157 V CB -0.650 30.947 31.823 -0.377 0.000 0.654 157 V HN -0.304 7.219 8.190 -1.113 0.000 0.451 158 M N -1.613 117.700 119.600 -0.479 0.000 2.080 158 M HA -0.495 nan 4.480 nan 0.000 0.260 158 M C 2.135 178.331 176.300 -0.173 0.000 1.068 158 M CA 4.147 59.119 55.300 -0.547 0.000 1.109 158 M CB -0.189 32.067 32.600 -0.573 0.000 1.342 158 M HN -0.361 7.593 8.290 -0.560 0.000 0.405 159 K N -2.901 117.403 120.400 -0.160 0.000 2.057 159 K HA -0.313 nan 4.320 nan 0.000 0.207 159 K C 2.262 178.867 176.600 0.009 0.000 1.049 159 K CA 2.909 59.161 56.287 -0.057 0.000 0.931 159 K CB -0.029 32.418 32.500 -0.088 0.000 0.714 159 K HN -0.026 8.070 8.250 -0.257 0.000 0.440 160 K N 0.380 120.794 120.400 0.024 0.000 2.057 160 K HA -0.211 nan 4.320 nan 0.000 0.207 160 K C 1.696 178.331 176.600 0.059 0.000 1.049 160 K CA 2.387 58.719 56.287 0.076 0.000 0.931 160 K CB -0.159 32.445 32.500 0.174 0.000 0.714 160 K HN -0.502 7.735 8.250 -0.021 0.000 0.440 161 L N -1.698 119.563 121.223 0.063 0.000 2.653 161 L HA 0.216 nan 4.340 nan 0.000 0.232 161 L C -0.915 176.107 176.870 0.253 0.000 1.169 161 L CA -1.219 53.686 54.840 0.108 0.000 0.951 161 L CB -0.709 41.360 42.059 0.017 0.000 1.181 161 L HN -0.181 8.068 8.230 0.032 0.000 0.460 162 S N -0.078 115.749 115.700 0.212 0.000 2.579 162 S HA -0.165 nan 4.470 nan 0.000 0.275 162 S C 0.447 175.169 174.600 0.204 0.000 1.345 162 S CA 1.046 59.399 58.200 0.256 0.000 1.031 162 S CB 0.605 63.899 63.200 0.155 0.000 0.892 162 S HN -0.520 7.688 8.310 0.138 0.184 0.529 163 N N -1.674 117.152 118.700 0.210 0.000 2.741 163 N HA -0.361 nan 4.740 nan 0.000 0.250 163 N C -0.899 174.705 175.510 0.156 0.000 1.115 163 N CA 1.036 54.176 53.050 0.150 0.000 0.724 163 N CB -1.675 36.870 38.487 0.096 0.000 1.090 163 N HN 0.613 9.149 8.380 0.260 0.000 0.558 164 T N -4.453 110.231 114.554 0.216 0.000 2.855 164 T HA 0.310 nan 4.350 nan 0.000 0.275 164 T C 0.320 175.130 174.700 0.183 0.000 1.022 164 T CA -1.445 60.787 62.100 0.219 0.000 0.977 164 T CB 1.964 71.030 68.868 0.331 0.000 1.559 164 T HN -0.710 7.671 8.240 0.276 0.025 0.600 165 S N -0.137 115.645 115.700 0.137 0.000 2.575 165 S HA 0.285 nan 4.470 nan 0.000 0.215 165 S C -0.382 174.147 174.600 -0.118 0.000 0.966 165 S CA 0.549 58.743 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 0.259 8.678 8.310 0.182 0.000 0.514 166 Y N 0.831 121.078 120.300 -0.088 0.000 2.301 166 Y HA 0.063 nan 4.550 nan 0.000 0.325 166 Y C -0.994 174.664 175.900 -0.404 0.000 1.203 166 Y CA 1.000 58.909 58.100 -0.318 0.000 1.255 166 Y CB 0.777 38.979 38.460 -0.429 0.000 1.232 166 Y HN -0.812 7.589 8.280 0.337 0.082 0.501 167 Q N 0.363 119.898 119.800 -0.442 0.000 2.397 167 Q HA 0.372 nan 4.340 nan 0.000 0.275 167 Q C -2.053 173.646 176.000 -0.501 0.000 1.090 167 Q CA -1.352 54.282 55.803 -0.281 0.000 0.809 167 Q CB 4.695 33.448 28.738 0.026 0.000 1.362 167 Q HN 0.441 8.436 8.270 -0.459 0.000 0.431 168 F N 0.457 120.279 119.950 -0.214 0.000 2.577 168 F HA 0.897 nan 4.527 nan 0.000 0.318 168 F C -1.593 174.083 175.800 -0.207 0.000 1.065 168 F CA -1.864 56.057 58.000 -0.132 0.000 0.929 168 F CB 4.509 43.380 39.000 -0.215 0.000 1.237 168 F HN 0.208 8.210 8.300 -0.497 0.000 0.468 169 A N -1.815 120.731 122.820 -0.456 0.000 2.539 169 A HA 0.849 nan 4.320 nan 0.000 0.296 169 A C -2.751 174.345 177.584 -0.814 0.000 1.073 169 A CA -1.447 49.966 52.037 -1.041 0.000 0.700 169 A CB 4.102 22.200 19.000 -1.503 0.000 1.296 169 A HN 0.259 8.259 8.150 -0.250 0.000 0.405 170 A N 0.339 122.563 122.820 -0.993 0.000 2.398 170 A HA 0.930 nan 4.320 nan 0.000 0.301 170 A C -2.482 175.083 177.584 -0.032 0.000 1.041 170 A CA -1.014 50.865 52.037 -0.264 0.000 0.711 170 A CB 2.729 21.687 19.000 -0.070 0.000 1.240 170 A HN 0.626 7.985 8.150 -1.319 0.000 0.420 171 V N 2.627 122.620 119.914 0.130 0.000 2.483 171 V HA 0.528 nan 4.120 nan 0.000 0.297 171 V C -1.875 174.091 176.094 -0.213 0.000 1.027 171 V CA -1.047 61.277 62.300 0.041 0.000 0.855 171 V CB 2.896 34.772 31.823 0.089 0.000 0.995 171 V HN 1.007 9.344 8.190 0.244 0.000 0.424 172 Q N 7.126 126.659 119.800 -0.445 0.000 2.261 172 Q HA 0.722 nan 4.340 nan 0.000 0.252 172 Q C -1.888 173.973 176.000 -0.231 0.000 0.915 172 Q CA -1.206 54.069 55.803 -0.881 0.000 0.915 172 Q CB 2.641 30.988 28.738 -0.650 0.000 1.204 172 Q HN 0.512 8.665 8.270 -0.196 0.000 0.421 173 F N 3.602 123.368 119.950 -0.307 0.000 2.565 173 F HA 0.930 nan 4.527 nan 0.000 0.313 173 F C -2.539 173.224 175.800 -0.061 0.000 1.091 173 F CA -2.588 55.359 58.000 -0.088 0.000 0.915 173 F CB 2.994 42.030 39.000 0.060 0.000 1.208 173 F HN 0.734 8.850 8.300 -0.307 0.000 0.453 174 S N 0.964 116.590 115.700 -0.124 0.000 4.659 174 S HA 0.168 nan 4.470 nan 0.000 0.164 174 S C 0.894 175.460 174.600 -0.057 0.000 1.222 174 S CA 0.956 59.036 58.200 -0.200 0.000 1.108 174 S CB 0.432 63.514 63.200 -0.195 0.000 2.063 174 S HN 0.233 8.542 8.310 -0.002 0.000 0.747 175 T N 4.487 118.963 114.554 -0.131 0.000 2.894 175 T HA 0.039 nan 4.350 nan 0.000 0.258 175 T C -0.151 174.355 174.700 -0.322 0.000 1.043 175 T CA 3.559 65.578 62.100 -0.135 0.000 1.141 175 T CB 0.328 69.119 68.868 -0.128 0.000 0.873 175 T HN 0.370 8.514 8.240 -0.160 0.000 0.449 176 S N -2.894 112.519 115.700 -0.478 0.000 2.795 176 S HA 0.399 nan 4.470 nan 0.000 0.308 176 S C -1.935 172.034 174.600 -1.051 0.000 1.098 176 S CA -1.910 55.701 58.200 -0.981 0.000 0.934 176 S CB 1.433 64.295 63.200 -0.563 0.000 1.300 176 S HN -0.438 7.674 8.310 -0.331 0.000 0.566 177 Y N -2.699 117.435 120.300 -0.277 0.000 2.425 177 Y HA 0.608 nan 4.550 nan 0.000 0.344 177 Y C -1.572 174.054 175.900 -0.455 0.000 0.969 177 Y CA -1.835 55.978 58.100 -0.478 0.000 1.052 177 Y CB 2.319 40.168 38.460 -1.018 0.000 1.215 177 Y HN -0.093 7.609 8.280 -0.963 0.000 0.451 178 K N 3.072 123.376 120.400 -0.160 0.000 2.541 178 K HA 0.395 nan 4.320 nan 0.000 0.250 178 K C -1.304 175.333 176.600 0.063 0.000 0.950 178 K CA -0.963 55.306 56.287 -0.029 0.000 0.805 178 K CB 3.826 36.325 32.500 -0.003 0.000 1.166 178 K HN 0.628 8.808 8.250 -0.117 0.000 0.430 179 T N 10.275 124.928 114.554 0.165 0.000 2.738 179 T HA 0.114 nan 4.350 nan 0.000 0.293 179 T C 0.260 175.068 174.700 0.180 0.000 0.913 179 T CA 1.323 63.514 62.100 0.151 0.000 1.103 179 T CB -0.471 68.486 68.868 0.149 0.000 0.880 179 T HN 0.751 9.118 8.240 0.212 0.000 0.526 180 E N 6.589 126.917 120.200 0.213 0.000 2.208 180 E HA -0.077 nan 4.350 nan 0.000 0.193 180 E C -0.625 176.304 176.600 0.549 0.000 0.988 180 E CA 1.676 58.348 56.400 0.453 0.000 0.828 180 E CB 0.925 30.872 29.700 0.412 0.000 0.763 180 E HN 0.415 8.864 8.360 0.148 0.000 0.478 181 F N -6.222 113.859 119.950 0.218 0.000 2.669 181 F HA 0.227 nan 4.527 nan 0.000 0.315 181 F C -3.216 172.615 175.800 0.052 0.000 1.109 181 F CA -1.497 56.584 58.000 0.137 0.000 1.028 181 F CB 1.713 40.815 39.000 0.170 0.000 1.287 181 F HN -0.744 7.521 8.300 -0.029 0.017 0.452 182 D N 1.110 121.577 120.400 0.111 0.000 2.494 182 D HA 0.347 nan 4.640 nan 0.000 0.259 182 D C 1.007 177.364 176.300 0.095 0.000 1.109 182 D CA -2.200 51.731 54.000 -0.115 0.000 1.040 182 D CB 1.710 42.460 40.800 -0.083 0.000 1.175 182 D HN 0.319 9.186 8.370 0.227 -0.360 0.584 183 F N -1.829 118.194 119.950 0.122 0.000 2.115 183 F HA -0.394 nan 4.527 nan 0.000 0.300 183 F C 2.016 177.962 175.800 0.243 0.000 1.092 183 F CA 4.626 62.737 58.000 0.184 0.000 1.245 183 F CB -0.346 38.694 39.000 0.067 0.000 0.995 183 F HN 0.450 8.563 8.300 -0.312 0.000 0.481 184 S N -1.021 114.887 115.700 0.346 0.000 2.368 184 S HA -0.416 nan 4.470 nan 0.000 0.225 184 S C 2.255 176.992 174.600 0.228 0.000 1.030 184 S CA 3.449 61.794 58.200 0.241 0.000 0.999 184 S CB -0.375 62.925 63.200 0.166 0.000 0.844 184 S HN -0.067 8.571 8.310 0.303 -0.146 0.459 185 D N 3.310 123.866 120.400 0.260 0.000 2.104 185 D HA -0.295 nan 4.640 nan 0.000 0.194 185 D C 1.888 178.321 176.300 0.221 0.000 0.994 185 D CA 3.372 57.509 54.000 0.229 0.000 0.830 185 D CB -0.407 40.572 40.800 0.298 0.000 0.959 185 D HN -0.840 7.805 8.370 0.269 -0.114 0.452 186 Y N 0.279 120.732 120.300 0.255 0.000 2.128 186 Y HA -0.443 nan 4.550 nan 0.000 0.284 186 Y C 1.967 177.957 175.900 0.150 0.000 1.154 186 Y CA 3.446 61.659 58.100 0.189 0.000 1.149 186 Y CB 0.116 38.831 38.460 0.426 0.000 0.976 186 Y HN -0.311 8.342 8.280 0.622 0.000 0.505 187 V N -0.824 119.209 119.914 0.198 0.000 2.332 187 V HA -0.469 nan 4.120 nan 0.000 0.248 187 V C 1.969 178.048 176.094 -0.024 0.000 1.055 187 V CA 4.007 66.348 62.300 0.068 0.000 1.038 187 V CB -0.601 31.319 31.823 0.161 0.000 0.651 187 V HN -0.054 8.374 8.190 0.398 0.000 0.450 188 K N -0.154 120.253 120.400 0.012 0.000 2.025 188 K HA -0.144 nan 4.320 nan 0.000 0.207 188 K C 1.003 177.567 176.600 -0.060 0.000 1.049 188 K CA 2.192 58.474 56.287 -0.008 0.000 0.933 188 K CB 0.491 33.004 32.500 0.023 0.000 0.714 188 K HN -0.156 8.041 8.250 0.070 0.095 0.438 189 R N -0.795 119.646 120.500 -0.098 0.000 2.521 189 R HA 0.197 nan 4.340 nan 0.000 0.295 189 R C -1.193 174.958 176.300 -0.249 0.000 1.183 189 R CA -0.458 55.560 56.100 -0.137 0.000 0.957 189 R CB 0.570 30.811 30.300 -0.099 0.000 1.171 189 R HN -0.090 8.132 8.270 -0.080 0.000 0.494 190 K N 2.935 123.135 120.400 -0.333 0.000 2.362 190 K HA -0.203 nan 4.320 nan 0.000 0.200 190 K C -0.777 175.664 176.600 -0.265 0.000 1.046 190 K CA 1.222 57.188 56.287 -0.535 0.000 0.952 190 K CB -0.317 31.907 32.500 -0.461 0.000 0.753 190 K HN 0.165 8.263 8.250 -0.253 0.000 0.466 191 D N -0.981 119.311 120.400 -0.181 0.000 2.433 191 D HA -0.003 nan 4.640 nan 0.000 0.274 191 D C -0.497 175.713 176.300 -0.150 0.000 1.344 191 D CA -2.126 51.797 54.000 -0.128 0.000 0.989 191 D CB -0.176 40.561 40.800 -0.105 0.000 1.116 191 D HN -0.438 7.770 8.370 -0.177 0.055 0.533 192 P HA -0.232 nan 4.420 nan 0.000 0.215 192 P C 1.081 178.282 177.300 -0.165 0.000 1.157 192 P CA 2.316 65.316 63.100 -0.168 0.000 0.868 192 P CB 0.448 32.057 31.700 -0.152 0.000 0.788 193 D N -2.986 117.337 120.400 -0.128 0.000 2.144 193 D HA -0.267 nan 4.640 nan 0.000 0.199 193 D C 1.594 177.852 176.300 -0.071 0.000 0.984 193 D CA 3.330 57.269 54.000 -0.102 0.000 0.834 193 D CB -0.641 40.106 40.800 -0.087 0.000 0.955 193 D HN -0.269 8.132 8.370 -0.118 -0.103 0.465 194 A N -1.386 121.388 122.820 -0.077 0.000 1.929 194 A HA -0.127 nan 4.320 nan 0.000 0.216 194 A C 2.138 179.700 177.584 -0.037 0.000 1.176 194 A CA 2.454 54.460 52.037 -0.051 0.000 0.628 194 A CB -0.360 18.600 19.000 -0.067 0.000 0.816 194 A HN -0.736 7.586 8.150 -0.094 -0.229 0.444 195 L N -2.662 118.485 121.223 -0.126 0.000 2.191 195 L HA -0.305 nan 4.340 nan 0.000 0.212 195 L C 1.299 178.253 176.870 0.140 0.000 1.103 195 L CA 2.685 57.417 54.840 -0.181 0.000 0.769 195 L CB 0.232 41.843 42.059 -0.747 0.000 0.908 195 L HN -0.073 7.972 8.230 -0.176 0.079 0.438 196 L N -5.562 115.716 121.223 0.091 0.000 2.693 196 L HA 0.034 nan 4.340 nan 0.000 0.235 196 L C 1.345 178.253 176.870 0.063 0.000 1.127 196 L CA 0.333 55.235 54.840 0.104 0.000 0.914 196 L CB -0.461 41.574 42.059 -0.039 0.000 1.193 196 L HN -0.327 7.863 8.230 -0.023 0.026 0.502 197 K N 0.653 121.130 120.400 0.128 0.000 2.281 197 K HA -0.326 nan 4.320 nan 0.000 0.203 197 K C 0.631 177.310 176.600 0.131 0.000 1.046 197 K CA 2.589 58.931 56.287 0.092 0.000 0.938 197 K CB -1.022 31.522 32.500 0.073 0.000 0.737 197 K HN -0.370 7.844 8.250 0.130 0.114 0.458 198 H N -5.340 113.767 119.070 0.063 0.000 2.563 198 H HA 0.205 nan 4.556 nan 0.000 0.264 198 H C 0.526 175.925 175.328 0.117 0.000 0.957 198 H CA -0.910 55.186 56.048 0.081 0.000 1.173 198 H CB 0.020 29.833 29.762 0.085 0.000 1.420 198 H HN -0.352 8.140 8.280 0.470 0.071 0.551 199 V N 2.400 122.061 119.914 -0.421 0.000 2.720 199 V HA -0.328 nan 4.120 nan 0.000 0.307 199 V C -0.206 175.935 176.094 0.078 0.000 1.071 199 V CA 1.882 64.076 62.300 -0.177 0.000 1.199 199 V CB -0.817 30.986 31.823 -0.033 0.000 0.900 199 V HN -0.463 7.370 8.190 -0.419 0.106 0.494 200 K N 4.719 125.195 120.400 0.128 0.000 2.426 200 K HA 0.239 nan 4.320 nan 0.000 0.254 200 K C -1.561 175.097 176.600 0.097 0.000 0.936 200 K CA -2.162 54.193 56.287 0.113 0.000 0.801 200 K CB 1.970 34.501 32.500 0.052 0.000 1.139 200 K HN 0.357 8.677 8.250 0.116 0.000 0.424 201 H N 4.200 123.145 119.070 -0.208 0.000 3.091 201 H HA -0.096 nan 4.556 nan 0.000 0.289 201 H C 0.076 175.183 175.328 -0.368 0.000 0.995 201 H CA 0.130 55.783 56.048 -0.659 0.000 1.461 201 H CB 0.308 29.500 29.762 -0.950 0.000 1.510 201 H HN 0.316 8.625 8.280 0.049 0.000 0.546 202 M N 6.656 126.172 119.600 -0.140 0.000 2.086 202 M HA -0.346 nan 4.480 nan 0.000 0.261 202 M C 0.522 176.620 176.300 -0.336 0.000 1.067 202 M CA 2.213 57.398 55.300 -0.193 0.000 1.116 202 M CB 0.594 33.109 32.600 -0.142 0.000 1.348 202 M HN 0.682 8.951 8.290 -0.035 0.000 0.407 203 L N -5.197 115.711 121.223 -0.525 0.000 3.598 203 L HA -0.448 nan 4.340 nan 0.000 0.422 203 L C -1.160 175.541 176.870 -0.281 0.000 1.262 203 L CA 0.587 55.092 54.840 -0.559 0.000 0.889 203 L CB -1.992 39.717 42.059 -0.584 0.000 1.857 203 L HN -0.250 7.725 8.230 -0.425 0.000 0.858 204 L N -4.652 116.448 121.223 -0.205 0.000 2.931 204 L HA 0.597 nan 4.340 nan 0.000 0.237 204 L C -0.392 176.412 176.870 -0.110 0.000 1.986 204 L CA -1.830 52.924 54.840 -0.145 0.000 2.186 204 L CB 1.920 43.897 42.059 -0.137 0.000 2.326 204 L HN -0.535 7.576 8.230 -0.199 0.000 0.575 205 L N -3.037 118.136 121.223 -0.083 0.000 2.777 205 L HA 0.159 nan 4.340 nan 0.000 0.195 205 L C -0.081 176.768 176.870 -0.034 0.000 1.190 205 L CA 0.423 55.236 54.840 -0.046 0.000 0.933 205 L CB 0.748 42.799 42.059 -0.013 0.000 1.758 205 L HN -0.185 7.994 8.230 -0.085 0.000 0.515 206 T N 0.454 115.034 114.554 0.044 0.000 3.410 206 T HA 0.255 nan 4.350 nan 0.000 0.328 206 T C -0.741 174.142 174.700 0.305 0.000 1.567 206 T CA -0.272 61.909 62.100 0.135 0.000 1.626 206 T CB -1.124 67.811 68.868 0.112 0.000 0.939 206 T HN 0.046 8.321 8.240 0.058 0.000 0.656 207 N N 7.251 126.167 118.700 0.360 0.000 3.124 207 N HA 0.343 nan 4.740 nan 0.000 0.284 207 N C 0.603 176.302 175.510 0.315 0.000 1.209 207 N CA -1.073 52.186 53.050 0.349 0.000 1.149 207 N CB -1.113 37.565 38.487 0.319 0.000 1.434 207 N HN 0.476 9.057 8.380 0.335 0.000 0.529 208 T N 3.886 118.526 114.554 0.143 0.000 2.788 208 T HA -0.230 nan 4.350 nan 0.000 0.268 208 T C 1.768 176.169 174.700 -0.498 0.000 1.044 208 T CA 4.498 66.350 62.100 -0.412 0.000 1.139 208 T CB -0.328 68.141 68.868 -0.666 0.000 0.867 208 T HN -0.128 8.206 8.240 0.235 0.047 0.454 209 F N 1.308 121.145 119.950 -0.190 0.000 2.102 209 F HA -0.341 nan 4.527 nan 0.000 0.298 209 F C 1.694 177.424 175.800 -0.118 0.000 1.105 209 F CA 3.893 61.857 58.000 -0.061 0.000 1.239 209 F CB -0.438 38.621 39.000 0.098 0.000 0.991 209 F HN -0.507 8.374 8.300 0.335 -0.380 0.474 210 G N -2.104 106.775 108.800 0.132 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 0.638 175.178 174.900 -0.600 0.000 1.158 210 G CA 1.914 46.984 45.100 -0.049 0.000 0.771 210 G HN 0.068 8.845 8.290 0.256 -0.333 0.545 211 A N 2.077 124.528 122.820 -0.615 0.000 1.877 211 A HA -0.265 nan 4.320 nan 0.000 0.216 211 A C 2.115 179.418 177.584 -0.468 0.000 1.186 211 A CA 2.871 54.451 52.037 -0.762 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 -1.887 118.439 120.570 -0.408 0.000 2.179 212 I HA -0.655 nan 4.170 nan 0.000 0.242 212 I C 1.911 177.959 176.117 -0.115 0.000 1.088 212 I CA 4.370 65.525 61.300 -0.241 0.000 1.357 212 I CB -0.425 37.423 38.000 -0.253 0.000 1.051 212 I HN -0.093 7.833 8.210 -0.474 0.000 0.409 213 N N -0.299 118.339 118.700 -0.103 0.000 2.166 213 N HA -0.352 nan 4.740 nan 0.000 0.186 213 N C 2.168 177.646 175.510 -0.053 0.000 1.019 213 N CA 3.334 56.359 53.050 -0.042 0.000 0.856 213 N CB -0.212 38.272 38.487 -0.005 0.000 0.993 213 N HN -0.323 7.982 8.380 -0.126 0.000 0.426 214 Y N 1.695 121.828 120.300 -0.278 0.000 2.181 214 Y HA -0.417 nan 4.550 nan 0.000 0.288 214 Y C 1.847 177.674 175.900 -0.120 0.000 1.146 214 Y CA 4.094 62.046 58.100 -0.247 0.000 1.164 214 Y CB 0.114 38.274 38.460 -0.499 0.000 0.982 214 Y HN 0.001 8.071 8.280 -0.195 0.094 0.515 215 V N -0.859 119.048 119.914 -0.012 0.000 2.307 215 V HA -0.573 nan 4.120 nan 0.000 0.245 215 V C 1.642 177.780 176.094 0.072 0.000 1.045 215 V CA 4.173 66.462 62.300 -0.018 0.000 1.024 215 V CB -1.277 30.575 31.823 0.048 0.000 0.651 215 V HN -0.357 7.754 8.190 0.008 0.084 0.449 216 A N -2.157 120.729 122.820 0.111 0.000 1.948 216 A HA -0.352 nan 4.320 nan 0.000 0.220 216 A C 1.530 179.166 177.584 0.087 0.000 1.177 216 A CA 3.601 55.727 52.037 0.148 0.000 0.636 216 A CB -0.342 18.687 19.000 0.048 0.000 0.815 216 A HN -0.112 8.070 8.150 0.054 0.000 0.449 217 T N -7.878 106.665 114.554 -0.019 0.000 3.000 217 T HA 0.201 nan 4.350 nan 0.000 0.248 217 T C 1.836 176.464 174.700 -0.120 0.000 1.034 217 T CA 1.878 63.949 62.100 -0.048 0.000 1.060 217 T CB 0.764 69.604 68.868 -0.047 0.000 0.983 217 T HN -0.433 7.755 8.240 -0.062 0.014 0.482 218 E N 0.270 120.294 120.200 -0.294 0.000 2.431 218 E HA 0.289 nan 4.350 nan 0.000 0.200 218 E C 1.344 177.746 176.600 -0.330 0.000 0.995 218 E CA 1.030 57.177 56.400 -0.421 0.000 0.915 218 E CB 0.457 29.579 29.700 -0.964 0.000 0.930 218 E HN 0.349 8.392 8.360 -0.354 0.105 0.496 219 V N -1.385 118.372 119.914 -0.261 0.000 2.806 219 V HA 0.074 nan 4.120 nan 0.000 0.239 219 V C 1.005 177.060 176.094 -0.066 0.000 1.113 219 V CA 2.011 64.184 62.300 -0.211 0.000 1.137 219 V CB 1.151 32.779 31.823 -0.324 0.000 0.865 219 V HN -0.533 7.520 8.190 -0.229 0.000 0.482 220 F N 1.797 121.792 119.950 0.076 0.000 2.679 220 F HA -0.071 nan 4.527 nan 0.000 0.351 220 F C -0.851 174.976 175.800 0.045 0.000 1.279 220 F CA 0.741 58.815 58.000 0.125 0.000 1.227 220 F CB -1.797 37.239 39.000 0.060 0.000 1.623 220 F HN -0.484 7.894 8.300 0.129 0.000 0.666 221 R N 2.021 122.635 120.500 0.191 0.000 2.574 221 R HA 0.326 nan 4.340 nan 0.000 0.288 221 R C 0.080 176.436 176.300 0.092 0.000 1.004 221 R CA -1.718 54.446 56.100 0.107 0.000 0.895 221 R CB 2.901 33.237 30.300 0.061 0.000 1.191 221 R HN -0.348 8.016 8.270 0.213 0.033 0.444 222 E N 6.252 126.485 120.200 0.056 0.000 2.097 222 E HA -0.361 nan 4.350 nan 0.000 0.196 222 E C 1.218 177.848 176.600 0.049 0.000 1.000 222 E CA 3.716 60.139 56.400 0.037 0.000 0.804 222 E CB -0.247 29.465 29.700 0.019 0.000 0.740 222 E HN 0.793 9.182 8.360 0.047 0.000 0.454 223 E N -2.807 117.422 120.200 0.049 0.000 2.265 223 E HA -0.216 nan 4.350 nan 0.000 0.196 223 E C 0.978 177.620 176.600 0.070 0.000 0.996 223 E CA 2.064 58.494 56.400 0.050 0.000 0.832 223 E CB -0.609 29.114 29.700 0.040 0.000 0.756 223 E HN 0.416 8.794 8.360 0.043 0.008 0.491 224 L N -3.464 117.814 121.223 0.092 0.000 2.628 224 L HA 0.144 nan 4.340 nan 0.000 0.229 224 L C 0.018 177.006 176.870 0.197 0.000 1.137 224 L CA -0.494 54.421 54.840 0.125 0.000 0.909 224 L CB 0.048 42.174 42.059 0.112 0.000 1.137 224 L HN -0.317 7.789 8.230 0.090 0.177 0.470 225 G N -2.708 106.187 108.800 0.159 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 -0.737 174.199 174.900 0.061 0.000 0.990 225 G CA -0.265 44.935 45.100 0.168 0.000 0.639 225 G HN -0.171 8.005 8.290 0.111 0.181 0.514 226 A N 0.834 123.664 122.820 0.016 0.000 2.488 226 A HA -0.087 nan 4.320 nan 0.000 0.249 226 A C -0.215 177.278 177.584 -0.153 0.000 1.083 226 A CA 0.188 52.078 52.037 -0.244 0.000 0.768 226 A CB 0.655 19.628 19.000 -0.046 0.000 1.017 226 A HN -0.559 7.613 8.150 0.126 0.053 0.496 227 R N 4.425 124.793 120.500 -0.221 0.000 2.308 227 R HA 0.211 nan 4.340 nan 0.000 0.305 227 R C -0.954 175.283 176.300 -0.105 0.000 1.053 227 R CA -2.382 53.639 56.100 -0.132 0.000 0.957 227 R CB -0.358 29.857 30.300 -0.142 0.000 1.022 227 R HN 0.137 8.532 8.270 -0.365 -0.344 0.461 228 P HA -0.282 nan 4.420 nan 0.000 0.210 228 P C -0.607 176.650 177.300 -0.072 0.000 1.151 228 P CA 2.083 65.148 63.100 -0.058 0.000 0.949 228 P CB 0.029 31.703 31.700 -0.044 0.000 0.786 229 D N -3.472 116.885 120.400 -0.072 0.000 2.460 229 D HA 0.027 nan 4.640 nan 0.000 0.229 229 D C -1.084 175.160 176.300 -0.094 0.000 1.170 229 D CA -0.434 53.520 54.000 -0.077 0.000 0.827 229 D CB -0.417 40.346 40.800 -0.062 0.000 0.973 229 D HN 0.198 8.529 8.370 -0.065 0.000 0.496 230 A N -0.290 122.462 122.820 -0.113 0.000 2.351 230 A HA 0.138 nan 4.320 nan 0.000 0.257 230 A C 0.362 177.863 177.584 -0.139 0.000 1.087 230 A CA -0.128 51.829 52.037 -0.134 0.000 0.798 230 A CB 1.153 20.054 19.000 -0.165 0.000 1.033 230 A HN -0.725 7.269 8.150 -0.113 0.088 0.488 231 T N 3.589 118.062 114.554 -0.135 0.000 2.834 231 T HA -0.031 nan 4.350 nan 0.000 0.298 231 T C -0.376 174.254 174.700 -0.116 0.000 0.966 231 T CA 1.065 63.093 62.100 -0.120 0.000 1.141 231 T CB 0.305 69.117 68.868 -0.094 0.000 0.905 231 T HN 0.155 8.309 8.240 -0.144 0.000 0.535 232 K N 5.942 126.239 120.400 -0.171 0.000 2.227 232 K HA 0.633 nan 4.320 nan 0.000 0.280 232 K C -1.509 175.068 176.600 -0.038 0.000 1.041 232 K CA -0.165 55.984 56.287 -0.231 0.000 0.905 232 K CB 1.063 33.085 32.500 -0.797 0.000 1.068 232 K HN 0.223 8.357 8.250 -0.194 0.000 0.470 233 V N 4.206 124.237 119.914 0.195 0.000 2.735 233 V HA 0.823 nan 4.120 nan 0.000 0.310 233 V C -2.068 174.214 176.094 0.313 0.000 1.061 233 V CA -1.182 61.260 62.300 0.235 0.000 0.913 233 V CB 3.529 35.491 31.823 0.233 0.000 1.005 233 V HN 0.618 9.024 8.190 0.359 0.000 0.428 234 L N 6.131 127.520 121.223 0.278 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 53.619 54.840 0.243 0.000 0.821 234 L CB 4.085 46.274 42.059 0.217 0.000 1.279 234 L HN 0.931 9.331 8.230 0.283 0.000 0.412 235 I N 7.006 127.707 120.570 0.217 0.000 2.405 235 I HA 0.449 nan 4.170 nan 0.000 0.280 235 I C -1.152 175.165 176.117 0.333 0.000 1.027 235 I CA -2.139 59.350 61.300 0.315 0.000 1.161 235 I CB -0.378 37.852 38.000 0.384 0.000 1.300 235 I HN 1.112 9.409 8.210 0.146 0.000 0.463 236 I N 8.460 129.190 120.570 0.267 0.000 2.342 236 I HA 0.351 nan 4.170 nan 0.000 0.291 236 I C -1.370 174.893 176.117 0.244 0.000 1.010 236 I CA -0.010 61.423 61.300 0.222 0.000 1.308 236 I CB 0.747 38.802 38.000 0.092 0.000 1.400 236 I HN 1.016 9.282 8.210 0.267 0.105 0.488 237 I N 7.842 128.596 120.570 0.308 0.000 2.406 237 I HA 0.631 nan 4.170 nan 0.000 0.290 237 I C -1.883 174.417 176.117 0.305 0.000 0.999 237 I CA -1.181 60.261 61.300 0.237 0.000 1.124 237 I CB 1.759 39.878 38.000 0.198 0.000 1.289 237 I HN 0.414 8.861 8.210 0.394 0.000 0.441 238 T N 7.190 121.893 114.554 0.248 0.000 2.868 238 T HA 0.486 nan 4.350 nan 0.000 0.306 238 T C -2.278 172.650 174.700 0.380 0.000 1.224 238 T CA -0.866 61.426 62.100 0.320 0.000 1.012 238 T CB 2.888 71.996 68.868 0.399 0.000 1.221 238 T HN 0.843 9.180 8.240 0.161 0.000 0.499 239 D N 2.987 123.621 120.400 0.392 0.000 2.535 239 D HA 0.381 nan 4.640 nan 0.000 0.229 239 D C -1.178 175.244 176.300 0.205 0.000 1.238 239 D CA -1.392 52.861 54.000 0.421 0.000 0.824 239 D CB 1.654 42.733 40.800 0.465 0.000 1.045 239 D HN 0.013 8.904 8.370 0.294 -0.345 0.500 240 G N -1.794 107.109 108.800 0.172 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 -2.706 172.252 174.900 0.097 0.000 1.445 240 G CA -0.003 44.977 45.100 -0.200 0.000 0.814 240 G HN -0.946 7.594 8.290 0.417 0.000 0.495 241 E N -0.697 119.493 120.200 -0.016 0.000 2.408 241 E HA -0.058 nan 4.350 nan 0.000 0.259 241 E C -0.552 176.178 176.600 0.216 0.000 1.110 241 E CA 0.217 56.742 56.400 0.208 0.000 0.929 241 E CB 0.664 30.444 29.700 0.133 0.000 0.971 241 E HN 0.109 8.334 8.360 -0.225 0.000 0.438 242 A N 1.197 124.206 122.820 0.315 0.000 2.477 242 A HA -0.031 nan 4.320 nan 0.000 0.246 242 A C 0.687 178.421 177.584 0.251 0.000 1.078 242 A CA 0.503 52.724 52.037 0.308 0.000 0.770 242 A CB 0.504 19.761 19.000 0.428 0.000 1.011 242 A HN 0.036 8.426 8.150 0.401 0.000 0.494 243 T N -2.501 112.175 114.554 0.205 0.000 3.107 243 T HA 0.041 nan 4.350 nan 0.000 0.249 243 T C 0.016 174.805 174.700 0.149 0.000 1.096 243 T CA 0.039 62.224 62.100 0.141 0.000 1.012 243 T CB -0.091 68.831 68.868 0.090 0.000 0.977 243 T HN 0.584 8.830 8.240 0.216 0.124 0.527 244 D N 1.775 122.307 120.400 0.220 0.000 2.666 244 D HA 0.255 nan 4.640 nan 0.000 0.252 244 D C -1.382 174.990 176.300 0.119 0.000 1.143 244 D CA -1.617 52.483 54.000 0.167 0.000 1.096 244 D CB 1.915 42.831 40.800 0.193 0.000 1.260 244 D HN -0.518 7.985 8.370 0.303 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 -0.756 173.255 174.600 -0.980 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 -0.122 0.000 0.472 246 G N -0.522 107.590 108.800 -1.147 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 -1.627 117.139 118.700 0.110 0.000 2.591 247 N HA 0.072 nan 4.740 nan 0.000 0.263 247 N C -1.104 174.644 175.510 0.396 0.000 1.308 247 N CA -0.223 53.032 53.050 0.341 0.000 0.837 247 N CB 2.347 40.920 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 -6.489 114.258 120.570 0.295 0.000 3.569 248 I HA 0.352 nan 4.170 nan 0.000 0.334 248 I C 0.265 176.431 176.117 0.082 0.000 1.570 248 I CA -1.351 60.049 61.300 0.167 0.000 1.082 248 I CB 0.350 38.426 38.000 0.126 0.000 1.323 248 I HN 0.137 8.508 8.210 0.268 0.000 0.489 249 D N 4.644 125.090 120.400 0.076 0.000 2.149 249 D HA -0.310 nan 4.640 nan 0.000 0.198 249 D C 1.803 178.109 176.300 0.010 0.000 0.990 249 D CA 3.983 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 0.103 -0.230 0.460 250 A N -2.277 120.553 122.820 0.017 0.000 2.125 250 A HA -0.101 nan 4.320 nan 0.000 0.219 250 A C 0.494 178.068 177.584 -0.017 0.000 1.156 250 A CA 2.083 54.120 52.037 -0.000 0.000 0.671 250 A CB -0.572 18.433 19.000 0.008 0.000 0.794 250 A HN 0.085 8.245 8.150 0.035 0.011 0.459 251 A N -4.118 118.694 122.820 -0.012 0.000 2.430 251 A HA 0.245 nan 4.320 nan 0.000 0.243 251 A C 0.869 178.418 177.584 -0.058 0.000 1.254 251 A CA -0.327 51.691 52.037 -0.032 0.000 0.914 251 A CB 0.211 19.207 19.000 -0.007 0.000 0.998 251 A HN -0.265 7.709 8.150 0.005 0.180 0.515 252 K N -0.037 120.331 120.400 -0.055 0.000 2.280 252 K HA -0.331 nan 4.320 nan 0.000 0.202 252 K C 0.584 177.120 176.600 -0.107 0.000 1.047 252 K CA 3.192 59.434 56.287 -0.075 0.000 0.942 252 K CB -0.167 32.298 32.500 -0.058 0.000 0.739 252 K HN -0.402 7.655 8.250 -0.038 0.171 0.457 253 D N -4.241 116.090 120.400 -0.115 0.000 2.349 253 D HA -0.084 nan 4.640 nan 0.000 0.215 253 D C 0.200 176.398 176.300 -0.169 0.000 1.016 253 D CA -0.475 53.445 54.000 -0.134 0.000 0.870 253 D CB -0.747 39.978 40.800 -0.126 0.000 0.917 253 D HN 0.097 8.366 8.370 -0.106 0.037 0.524 254 I N 0.696 121.157 120.570 -0.181 0.000 2.472 254 I HA -0.042 nan 4.170 nan 0.000 0.290 254 I C -0.250 175.787 176.117 -0.133 0.000 1.016 254 I CA -0.157 61.024 61.300 -0.199 0.000 1.348 254 I CB 1.215 39.101 38.000 -0.189 0.000 1.417 254 I HN -0.708 7.352 8.210 -0.155 0.057 0.521 255 I N 6.321 126.844 120.570 -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 0.019 0.000 1.089 255 I CA -0.721 60.543 61.300 -0.060 0.000 1.354 255 I CB -2.194 35.877 38.000 0.117 0.000 1.413 255 I HN 0.588 8.759 8.210 -0.065 0.000 0.513 256 R N 7.120 127.529 120.500 -0.152 0.000 2.310 256 R HA 0.560 nan 4.340 nan 0.000 0.324 256 R C -1.189 175.128 176.300 0.027 0.000 0.955 256 R CA -1.252 54.842 56.100 -0.011 0.000 0.830 256 R CB 1.568 31.837 30.300 -0.051 0.000 1.154 256 R HN 0.676 8.714 8.270 -0.385 0.000 0.458 257 Y N 4.283 124.713 120.300 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 0.178 0.000 1.067 257 Y CA -0.838 57.423 58.100 0.269 0.000 1.114 257 Y CB 3.416 42.038 38.460 0.269 0.000 1.208 257 Y HN 0.871 9.442 8.280 0.484 0.000 0.458 258 I N 1.731 122.472 120.570 0.285 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 0.118 0.000 1.066 258 I CA -1.793 59.616 61.300 0.182 0.000 1.053 258 I CB 4.021 42.107 38.000 0.142 0.000 1.241 258 I HN 0.516 8.887 8.210 0.270 0.000 0.421 259 I N 7.792 128.404 120.570 0.070 0.000 2.420 259 I HA 0.501 nan 4.170 nan 0.000 0.282 259 I C -1.428 174.637 176.117 -0.088 0.000 1.019 259 I CA -1.443 59.842 61.300 -0.024 0.000 1.130 259 I CB 1.519 39.477 38.000 -0.070 0.000 1.262 259 I HN 1.055 9.222 8.210 0.099 0.103 0.454 260 G N 6.946 115.614 108.800 -0.220 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 -2.065 172.761 174.900 -0.123 0.000 1.110 260 G CA -1.359 43.503 45.100 -0.397 0.000 0.923 260 G HN 0.803 8.965 8.290 -0.213 0.000 0.430 261 I N 4.212 124.809 120.570 0.045 0.000 2.603 261 I HA 0.617 nan 4.170 nan 0.000 0.300 261 I C -0.347 175.727 176.117 -0.071 0.000 1.017 261 I CA -1.433 59.759 61.300 -0.181 0.000 1.098 261 I CB 2.303 39.868 38.000 -0.726 0.000 1.279 261 I HN 0.684 9.000 8.210 0.176 0.000 0.437 262 G N 4.037 112.752 108.800 -0.143 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 0.109 175.039 174.900 0.049 0.000 1.320 262 G CA -0.325 44.772 45.100 -0.005 0.000 0.860 262 G HN 0.328 8.511 8.290 -0.178 0.000 0.538 263 K N 0.982 121.369 120.400 -0.020 0.000 2.360 263 K HA -0.336 nan 4.320 nan 0.000 0.201 263 K C 1.487 177.989 176.600 -0.163 0.000 1.046 263 K CA 2.306 58.537 56.287 -0.094 0.000 0.940 263 K CB -0.540 31.879 32.500 -0.135 0.000 0.748 263 K HN 0.628 8.879 8.250 0.002 0.000 0.465 264 H N -0.576 118.418 119.070 -0.127 0.000 2.546 264 H HA -0.150 nan 4.556 nan 0.000 0.277 264 H C 0.915 175.938 175.328 -0.508 0.000 1.004 264 H CA 2.358 58.205 56.048 -0.335 0.000 1.231 264 H CB -0.042 29.440 29.762 -0.467 0.000 1.382 264 H HN 0.049 8.210 8.280 -0.116 0.049 0.580 265 F N -2.040 117.979 119.950 0.115 0.000 2.908 265 F HA 0.265 nan 4.527 nan 0.000 0.328 265 F C -0.807 175.018 175.800 0.042 0.000 1.211 265 F CA -1.608 56.439 58.000 0.078 0.000 1.291 265 F CB -0.928 38.113 39.000 0.067 0.000 0.962 265 F HN -0.185 8.000 8.300 0.074 0.159 0.505 266 Q N 0.306 120.180 119.800 0.124 0.000 2.046 266 Q HA -0.133 nan 4.340 nan 0.000 0.200 266 Q C 0.358 176.409 176.000 0.085 0.000 0.975 266 Q CA 1.892 57.743 55.803 0.080 0.000 0.836 266 Q CB 0.820 29.575 28.738 0.029 0.000 0.896 266 Q HN -0.610 7.627 8.270 0.061 0.069 0.428 267 T N -3.591 111.015 114.554 0.085 0.000 2.904 267 T HA 0.140 nan 4.350 nan 0.000 0.290 267 T C 1.106 175.863 174.700 0.095 0.000 1.018 267 T CA -0.921 61.224 62.100 0.075 0.000 1.075 267 T CB 1.456 70.359 68.868 0.058 0.000 0.986 267 T HN -0.418 7.871 8.240 0.082 0.000 0.523 268 K N 2.282 122.722 120.400 0.067 0.000 2.148 268 K HA -0.281 nan 4.320 nan 0.000 0.204 268 K C 2.064 178.691 176.600 0.045 0.000 1.050 268 K CA 2.734 59.055 56.287 0.057 0.000 0.942 268 K CB -0.496 32.027 32.500 0.039 0.000 0.724 268 K HN 0.426 8.708 8.250 0.053 0.000 0.446 269 E N -1.254 118.973 120.200 0.045 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 0.067 0.000 1.000 269 E CA 3.511 59.931 56.400 0.035 0.000 0.803 269 E CB -0.376 29.345 29.700 0.035 0.000 0.750 269 E HN 0.278 8.651 8.360 0.046 0.014 0.448 270 S N -1.024 114.751 115.700 0.126 0.000 2.399 270 S HA -0.353 nan 4.470 nan 0.000 0.231 270 S C 2.560 177.379 174.600 0.365 0.000 1.022 270 S CA 2.868 61.207 58.200 0.232 0.000 0.983 270 S CB -0.145 63.176 63.200 0.203 0.000 0.803 270 S HN -0.369 8.007 8.310 0.111 0.000 0.480 271 Q N 2.200 122.155 119.800 0.259 0.000 2.079 271 Q HA -0.281 nan 4.340 nan 0.000 0.200 271 Q C 3.052 179.046 176.000 -0.011 0.000 0.974 271 Q CA 3.088 58.973 55.803 0.137 0.000 0.840 271 Q CB -0.130 28.674 28.738 0.109 0.000 0.898 271 Q HN -0.513 7.787 8.270 0.209 0.095 0.430 272 E N -0.769 119.339 120.200 -0.153 0.000 2.110 272 E HA -0.270 nan 4.350 nan 0.000 0.193 272 E C 2.573 178.966 176.600 -0.345 0.000 0.988 272 E CA 2.638 58.707 56.400 -0.552 0.000 0.804 272 E CB -0.618 28.851 29.700 -0.384 0.000 0.745 272 E HN -0.034 8.288 8.360 -0.064 0.000 0.458 273 T N -2.603 111.901 114.554 -0.083 0.000 2.918 273 T HA -0.204 nan 4.350 nan 0.000 0.271 273 T C 1.977 176.653 174.700 -0.039 0.000 1.104 273 T CA 3.172 65.264 62.100 -0.012 0.000 1.114 273 T CB -0.821 68.128 68.868 0.135 0.000 0.855 273 T HN -0.395 7.823 8.240 -0.012 0.015 0.518 274 L N -0.360 120.882 121.223 0.032 0.000 2.375 274 L HA -0.071 nan 4.340 nan 0.000 0.215 274 L C 2.342 179.262 176.870 0.083 0.000 1.108 274 L CA 1.787 56.693 54.840 0.110 0.000 0.830 274 L CB -0.506 41.604 42.059 0.085 0.000 0.959 274 L HN -0.528 7.545 8.230 0.027 0.174 0.457 275 H N 0.228 119.226 119.070 -0.119 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 -0.194 0.000 1.103 275 H CA 3.048 59.028 56.048 -0.113 0.000 1.293 275 H CB -0.902 28.812 29.762 -0.081 0.000 1.372 275 H HN 0.216 8.447 8.280 0.120 0.121 0.501 276 K N -0.556 119.712 120.400 -0.220 0.000 2.211 276 K HA -0.300 nan 4.320 nan 0.000 0.204 276 K C 1.312 177.681 176.600 -0.385 0.000 1.047 276 K CA 2.464 58.534 56.287 -0.361 0.000 0.935 276 K CB -0.947 31.236 32.500 -0.528 0.000 0.728 276 K HN -0.022 8.081 8.250 -0.245 0.000 0.452 277 F N -3.263 116.626 119.950 -0.101 0.000 2.569 277 F HA -0.060 nan 4.527 nan 0.000 0.295 277 F C -0.167 175.565 175.800 -0.114 0.000 1.115 277 F CA -0.115 57.794 58.000 -0.151 0.000 1.450 277 F CB 0.246 39.141 39.000 -0.176 0.000 1.107 277 F HN -0.611 7.255 8.300 -0.480 0.145 0.563 278 A N -2.134 120.706 122.820 0.033 0.000 2.281 278 A HA 0.340 nan 4.320 nan 0.000 0.329 278 A C -0.687 176.768 177.584 -0.215 0.000 1.122 278 A CA -1.829 50.174 52.037 -0.057 0.000 0.850 278 A CB 1.925 20.929 19.000 0.007 0.000 1.207 278 A HN -0.602 7.434 8.150 0.003 0.116 0.495 279 S N 2.022 117.431 115.700 -0.485 0.000 2.596 279 S HA -0.085 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 58.842 58.200 -0.742 0.000 0.993 279 S CB 0.815 63.117 63.200 -1.496 0.000 0.923 279 S HN 0.285 8.268 8.310 -0.546 0.000 0.567 280 K N 0.407 120.582 120.400 -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 53.936 56.287 -0.106 0.000 0.872 280 K CB 1.106 33.554 32.500 -0.086 0.000 1.079 280 K HN 0.100 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 -0.641 176.701 177.300 0.070 0.000 1.237 281 P CA -0.726 62.412 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 0.505 123.262 122.820 -0.106 0.000 2.014 282 A HA -0.254 nan 4.320 nan 0.000 0.218 282 A C 1.701 179.199 177.584 -0.144 0.000 1.163 282 A CA 2.576 54.459 52.037 -0.257 0.000 0.652 282 A CB -0.420 18.076 19.000 -0.841 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 0.777 175.329 174.600 -0.080 0.000 1.019 283 S CA 2.620 60.784 58.200 -0.060 0.000 0.982 283 S CB -0.715 62.464 63.200 -0.035 0.000 0.789 283 S HN -0.200 8.042 8.310 -0.074 0.023 0.490 284 E N 0.659 120.776 120.200 -0.139 0.000 2.244 284 E HA 0.003 nan 4.350 nan 0.000 0.196 284 E C 0.738 177.090 176.600 -0.414 0.000 0.939 284 E CA 1.100 57.317 56.400 -0.305 0.000 0.884 284 E CB 1.269 30.666 29.700 -0.506 0.000 0.850 284 E HN -0.745 7.529 8.360 -0.090 0.031 0.481 285 F N -2.892 116.959 119.950 -0.165 0.000 2.664 285 F HA -0.021 nan 4.527 nan 0.000 0.296 285 F C -0.578 175.174 175.800 -0.080 0.000 1.125 285 F CA 1.912 59.749 58.000 -0.271 0.000 1.444 285 F CB 1.321 40.060 39.000 -0.435 0.000 1.114 285 F HN -0.783 7.491 8.300 -0.044 0.000 0.576 286 V N -0.735 119.210 119.914 0.050 0.000 2.347 286 V HA 0.205 nan 4.120 nan 0.000 0.280 286 V C -1.048 175.060 176.094 0.024 0.000 1.021 286 V CA -1.024 61.293 62.300 0.029 0.000 0.847 286 V CB -0.539 31.256 31.823 -0.046 0.000 0.990 286 V HN -0.270 7.819 8.190 -0.006 0.098 0.444 287 K N 8.026 128.445 120.400 0.032 0.000 2.323 287 K HA 0.418 nan 4.320 nan 0.000 0.259 287 K C -1.693 174.877 176.600 -0.051 0.000 0.947 287 K CA -1.437 54.854 56.287 0.006 0.000 0.819 287 K CB 2.327 34.845 32.500 0.030 0.000 1.109 287 K HN 0.549 8.825 8.250 0.044 0.000 0.429 288 I N 3.033 123.575 120.570 -0.046 0.000 2.339 288 I HA 0.476 nan 4.170 nan 0.000 0.290 288 I C -0.639 175.449 176.117 -0.047 0.000 0.994 288 I CA -2.122 59.140 61.300 -0.064 0.000 1.191 288 I CB -0.152 37.836 38.000 -0.020 0.000 1.343 288 I HN 0.392 8.589 8.210 -0.021 0.000 0.458 289 L N 7.454 128.632 121.223 -0.076 0.000 2.313 289 L HA 0.341 nan 4.340 nan 0.000 0.283 289 L C 0.261 177.085 176.870 -0.077 0.000 1.013 289 L CA -1.171 53.615 54.840 -0.089 0.000 0.816 289 L CB 1.879 43.842 42.059 -0.160 0.000 1.236 289 L HN 0.796 8.969 8.230 -0.096 0.000 0.419 290 D N 1.576 121.951 120.400 -0.042 0.000 2.269 290 D HA -0.163 nan 4.640 nan 0.000 0.208 290 D C -0.647 175.627 176.300 -0.042 0.000 0.963 290 D CA 1.863 55.851 54.000 -0.019 0.000 0.864 290 D CB 0.269 41.072 40.800 0.006 0.000 0.936 290 D HN 0.359 8.711 8.370 -0.030 0.000 0.505 291 T N -7.811 106.698 114.554 -0.074 0.000 2.864 291 T HA 0.189 nan 4.350 nan 0.000 0.299 291 T C 0.003 174.629 174.700 -0.124 0.000 1.166 291 T CA -1.986 60.091 62.100 -0.038 0.000 1.007 291 T CB 2.900 71.799 68.868 0.052 0.000 1.219 291 T HN -0.857 7.305 8.240 -0.080 0.030 0.506 292 F N -0.151 119.807 119.950 0.013 0.000 2.407 292 F HA -0.135 nan 4.527 nan 0.000 0.299 292 F C 1.933 177.726 175.800 -0.011 0.000 1.097 292 F CA 2.984 60.980 58.000 -0.007 0.000 1.422 292 F CB -0.005 38.995 39.000 -0.000 0.000 1.067 292 F HN 0.138 8.679 8.300 0.402 0.000 0.539 293 E N 0.982 121.275 120.200 0.155 0.000 2.153 293 E HA -0.293 nan 4.350 nan 0.000 0.194 293 E C 1.997 178.634 176.600 0.061 0.000 0.988 293 E CA 3.002 59.459 56.400 0.096 0.000 0.811 293 E CB -0.860 28.887 29.700 0.078 0.000 0.746 293 E HN -0.189 8.230 8.360 0.165 0.041 0.466 294 K N -1.397 119.019 120.400 0.027 0.000 2.442 294 K HA -0.198 nan 4.320 nan 0.000 0.198 294 K C 2.245 178.848 176.600 0.005 0.000 1.044 294 K CA 1.204 57.495 56.287 0.007 0.000 0.948 294 K CB -0.839 31.645 32.500 -0.027 0.000 0.762 294 K HN -0.520 7.628 8.250 0.021 0.115 0.472 295 L N -0.932 120.286 121.223 -0.007 0.000 2.201 295 L HA -0.339 nan 4.340 nan 0.000 0.212 295 L C 1.607 178.595 176.870 0.197 0.000 1.105 295 L CA 2.827 57.652 54.840 -0.025 0.000 0.775 295 L CB -0.413 41.595 42.059 -0.085 0.000 0.913 295 L HN -0.299 7.750 8.230 0.003 0.183 0.440 296 K N -0.276 120.223 120.400 0.164 0.000 2.057 296 K HA -0.306 nan 4.320 nan 0.000 0.206 296 K C 1.895 178.611 176.600 0.194 0.000 1.050 296 K CA 2.848 59.256 56.287 0.202 0.000 0.935 296 K CB -0.657 31.919 32.500 0.126 0.000 0.715 296 K HN -0.152 8.034 8.250 0.109 0.129 0.439 297 D N 0.438 120.911 120.400 0.122 0.000 2.097 297 D HA -0.254 nan 4.640 nan 0.000 0.195 297 D C 2.263 178.627 176.300 0.106 0.000 0.989 297 D CA 3.422 57.472 54.000 0.084 0.000 0.827 297 D CB -0.315 40.515 40.800 0.049 0.000 0.966 297 D HN -0.622 7.725 8.370 0.096 0.081 0.456 298 L N -0.315 120.995 121.223 0.145 0.000 2.046 298 L HA -0.294 nan 4.340 nan 0.000 0.208 298 L C 1.269 178.326 176.870 0.312 0.000 1.077 298 L CA 3.110 58.063 54.840 0.188 0.000 0.747 298 L CB -0.191 41.957 42.059 0.147 0.000 0.896 298 L HN -0.134 8.168 8.230 0.120 0.000 0.432 299 F N -1.160 118.935 119.950 0.241 0.000 2.171 299 F HA -0.347 nan 4.527 nan 0.000 0.300 299 F C 1.417 177.229 175.800 0.020 0.000 1.090 299 F CA 3.156 61.221 58.000 0.108 0.000 1.293 299 F CB -0.440 38.577 39.000 0.028 0.000 1.013 299 F HN -0.143 8.481 8.300 0.539 0.000 0.486 300 T N 2.356 116.864 114.554 -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 67.137 62.100 -0.196 0.000 1.153 300 T CB -0.563 68.267 68.868 -0.065 0.000 0.863 300 T HN -0.240 7.989 8.240 0.112 0.078 0.428 301 E N 1.883 122.045 120.200 -0.064 0.000 2.077 301 E HA -0.304 nan 4.350 nan 0.000 0.193 301 E C 2.721 179.286 176.600 -0.059 0.000 0.989 301 E CA 3.003 59.378 56.400 -0.042 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 -2.411 118.783 121.223 -0.048 0.000 2.141 302 L HA -0.197 nan 4.340 nan 0.000 0.209 302 L C 2.225 179.012 176.870 -0.138 0.000 1.094 302 L CA 3.084 57.896 54.840 -0.046 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 -0.009 0.079 0.437 303 Q N -0.969 118.666 119.800 -0.275 0.000 2.224 303 Q HA -0.261 nan 4.340 nan 0.000 0.203 303 Q C 2.243 178.091 176.000 -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 -0.170 7.876 8.270 -0.347 0.016 0.445 304 K N -1.405 118.877 120.400 -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 1.025 57.212 56.287 -0.167 0.000 0.958 304 K CB -0.485 31.961 32.500 -0.089 0.000 0.766 304 K HN -0.475 7.530 8.250 -0.176 0.138 0.474 305 K N -2.354 117.971 120.400 -0.125 0.000 2.410 305 K HA 0.032 nan 4.320 nan 0.000 0.200 305 K C -0.108 176.444 176.600 -0.079 0.000 1.023 305 K CA -0.814 55.474 56.287 0.002 0.000 1.149 305 K CB 0.073 32.610 32.500 0.062 0.000 0.859 305 K HN -0.575 7.412 8.250 -0.123 0.190 0.514 306 I N 1.771 122.137 120.570 -0.339 0.000 2.342 306 I HA -0.087 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 0.674 61.809 61.300 -0.276 0.000 1.308 306 I CB 0.542 38.420 38.000 -0.203 0.000 1.400 306 I HN -0.662 7.146 8.210 -0.383 0.173 0.488 307 Y N 4.949 125.267 120.300 0.031 0.000 2.597 307 Y HA 0.111 nan 4.550 nan 0.000 0.340 307 Y C -0.632 175.293 175.900 0.041 0.000 1.097 307 Y CA -1.050 57.067 58.100 0.028 0.000 1.037 307 Y CB 2.199 40.674 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 4.413 124.448 119.914 0.202 0.000 2.339 308 V HA 0.155 nan 4.120 nan 0.000 0.261 308 V C -0.544 175.622 176.094 0.121 0.000 1.058 308 V CA -0.560 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 0.088 8.414 8.190 0.226 0.000 0.480 309 I N 6.304 126.936 120.570 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 -0.002 38.031 38.000 0.055 0.000 1.396 309 I HN 0.204 8.480 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 0.016 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