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 1fq9_1_D DATA FIRST_RESID 149 DATA SEQUENCE MPVAPYWTSP EKMEKKLHAV PAAKTVKFKc PSSGTPQPTL RWLKNGKEFK DATA SEQUENCE PDHRIGGYKV RYATWSIIMD SVVPSDKGNY TcIVENEYGS INHTYQLDVV DATA SEQUENCE ERSPHRPILQ AGLPANKTVA LGSNVEFMcK VYSDPQPHIQ WLKHXXXXXX DATA SEQUENCE XXXXXXXXXV QILKTAGVNT TDKEMEVLHL RNVSFEDAGE YTcLAGNSIG DATA SEQUENCE LSHHSAWLTV L 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 149 M HA 0.000 nan 4.480 nan 0.000 0.227 149 M C 0.000 176.200 176.300 -0.166 0.000 1.140 149 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 149 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 150 P HA 0.334 nan 4.420 nan 0.000 0.267 150 P C -1.001 176.077 177.300 -0.372 0.000 1.200 150 P CA -0.126 62.640 63.100 -0.556 0.000 0.772 150 P CB 1.038 32.095 31.700 -1.071 0.000 0.855 151 V N 1.519 121.232 119.914 -0.334 0.000 2.752 151 V HA 0.438 4.558 4.120 0.000 0.000 0.302 151 V C 0.026 176.090 176.094 -0.051 0.000 1.133 151 V CA -0.880 61.334 62.300 -0.143 0.000 0.919 151 V CB 1.945 33.723 31.823 -0.074 0.000 1.026 151 V HN 0.897 nan 8.190 nan 0.000 0.429 152 A N 7.540 130.365 122.820 0.008 0.000 2.407 152 A HA 0.697 5.017 4.320 0.000 0.000 0.248 152 A C -2.248 175.372 177.584 0.060 0.000 1.082 152 A CA -1.118 50.951 52.037 0.052 0.000 0.785 152 A CB 0.047 19.066 19.000 0.032 0.000 1.020 152 A HN 0.594 nan 8.150 nan 0.000 0.489 153 P HA 0.167 nan 4.420 nan 0.000 0.265 153 P C -1.280 175.921 177.300 -0.165 0.000 1.193 153 P CA 0.905 63.928 63.100 -0.128 0.000 0.765 153 P CB 0.043 31.616 31.700 -0.212 0.000 0.823 154 Y N -0.775 119.315 120.300 -0.349 0.000 2.562 154 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 154 Y C -1.038 174.703 175.900 -0.265 0.000 1.045 154 Y CA -1.978 55.892 58.100 -0.382 0.000 1.028 154 Y CB 0.552 38.886 38.460 -0.212 0.000 1.297 154 Y HN 0.311 nan 8.280 nan 0.000 0.463 155 W N 2.642 123.876 121.300 -0.110 0.000 2.308 155 W HA 0.304 4.965 4.660 0.000 0.000 0.324 155 W C 1.068 177.503 176.519 -0.140 0.000 1.387 155 W CA 0.233 57.466 57.345 -0.187 0.000 1.250 155 W CB 1.454 30.858 29.460 -0.093 0.000 1.257 155 W HN 0.883 nan 8.180 nan 0.000 0.554 156 T N -1.686 112.874 114.554 0.010 0.000 3.009 156 T HA 0.016 4.366 4.350 0.000 0.000 0.258 156 T C 0.753 175.491 174.700 0.064 0.000 1.063 156 T CA 0.337 62.440 62.100 0.006 0.000 1.139 156 T CB 0.003 68.808 68.868 -0.105 0.000 0.890 156 T HN 0.192 nan 8.240 nan 0.000 0.471 157 S N 3.066 118.786 115.700 0.032 0.000 2.060 157 S HA 0.356 4.826 4.470 0.000 0.000 0.156 157 S C -1.946 172.628 174.600 -0.043 0.000 1.690 157 S CA -1.067 57.139 58.200 0.011 0.000 1.238 157 S CB 1.627 64.829 63.200 0.003 0.000 1.150 157 S HN 0.360 nan 8.310 nan 0.000 0.437 158 P HA -0.122 nan 4.420 nan 0.000 0.218 158 P C 0.928 178.171 177.300 -0.094 0.000 1.149 158 P CA 1.176 64.234 63.100 -0.069 0.000 0.817 158 P CB 0.362 32.102 31.700 0.068 0.000 0.785 159 E N 0.990 121.169 120.200 -0.034 0.000 2.150 159 E HA -0.109 4.241 4.350 0.000 0.000 0.193 159 E C 1.433 178.018 176.600 -0.024 0.000 0.985 159 E CA 1.006 57.395 56.400 -0.019 0.000 0.814 159 E CB -0.646 29.056 29.700 0.003 0.000 0.752 159 E HN 0.441 nan 8.360 nan 0.000 0.466 160 K N 0.117 120.496 120.400 -0.035 0.000 2.665 160 K HA 0.189 4.509 4.320 0.000 0.000 0.214 160 K C 1.020 177.613 176.600 -0.011 0.000 1.032 160 K CA 0.110 56.391 56.287 -0.011 0.000 1.198 160 K CB 0.076 32.574 32.500 -0.003 0.000 0.941 160 K HN 0.103 nan 8.250 nan 0.000 0.491 161 M N -0.849 118.704 119.600 -0.079 0.000 2.268 161 M HA 0.085 4.565 4.480 0.000 0.000 0.355 161 M C 0.844 177.134 176.300 -0.017 0.000 0.938 161 M CA 0.007 55.206 55.300 -0.169 0.000 1.025 161 M CB 0.764 32.904 32.600 -0.767 0.000 1.773 161 M HN 0.028 nan 8.290 nan 0.000 0.613 162 E N 2.007 122.229 120.200 0.038 0.000 2.058 162 E HA -0.128 4.222 4.350 0.000 0.000 0.194 162 E C 0.897 177.583 176.600 0.143 0.000 0.997 162 E CA 1.132 57.579 56.400 0.078 0.000 0.801 162 E CB -0.019 29.708 29.700 0.046 0.000 0.746 162 E HN 0.365 nan 8.360 nan 0.000 0.450 163 K N 2.077 122.583 120.400 0.177 0.000 2.166 163 K HA -0.004 4.316 4.320 0.000 0.000 0.273 163 K C 0.760 177.598 176.600 0.396 0.000 1.095 163 K CA 0.114 56.509 56.287 0.180 0.000 0.985 163 K CB 0.157 32.686 32.500 0.048 0.000 1.172 163 K HN -0.099 nan 8.250 nan 0.000 0.401 164 K N 2.226 122.804 120.400 0.296 0.000 2.305 164 K HA -0.037 4.283 4.320 0.000 0.000 0.199 164 K C 0.296 177.106 176.600 0.350 0.000 1.047 164 K CA 0.321 56.790 56.287 0.302 0.000 0.976 164 K CB 0.120 32.655 32.500 0.058 0.000 0.765 164 K HN 0.321 nan 8.250 nan 0.000 0.474 165 L N 1.480 122.872 121.223 0.282 0.000 2.280 165 L HA 0.251 4.591 4.340 0.000 0.000 0.287 165 L C -1.465 175.582 176.870 0.295 0.000 1.023 165 L CA -0.521 54.478 54.840 0.265 0.000 0.819 165 L CB 0.819 42.963 42.059 0.142 0.000 1.212 165 L HN 0.005 nan 8.230 nan 0.000 0.420 166 H N 4.644 123.839 119.070 0.208 0.000 2.661 166 H HA 0.702 5.258 4.556 0.000 0.000 0.290 166 H C -0.320 175.090 175.328 0.137 0.000 1.082 166 H CA -0.121 56.042 56.048 0.192 0.000 1.234 166 H CB 1.250 31.200 29.762 0.313 0.000 1.387 166 H HN 0.737 nan 8.280 nan 0.000 0.476 167 A N 3.479 126.389 122.820 0.150 0.000 2.276 167 A HA 0.684 5.004 4.320 0.000 0.000 0.316 167 A C -0.333 177.290 177.584 0.065 0.000 1.229 167 A CA -0.544 51.555 52.037 0.103 0.000 0.851 167 A CB 0.248 19.289 19.000 0.069 0.000 1.165 167 A HN 0.555 nan 8.150 nan 0.000 0.513 168 V N -0.080 119.868 119.914 0.057 0.000 3.188 168 V HA 0.827 4.947 4.120 0.000 0.000 0.305 168 V C -3.301 172.802 176.094 0.015 0.000 1.232 168 V CA -2.494 59.819 62.300 0.023 0.000 1.043 168 V CB 1.755 33.584 31.823 0.009 0.000 1.068 168 V HN 0.589 nan 8.190 nan 0.000 0.439 169 P HA 0.561 nan 4.420 nan 0.000 0.278 169 P C -0.270 177.025 177.300 -0.008 0.000 1.258 169 P CA -0.015 63.084 63.100 -0.001 0.000 0.811 169 P CB 0.839 32.534 31.700 -0.008 0.000 1.063 170 A N 1.744 124.561 122.820 -0.005 0.000 2.492 170 A HA 0.358 4.678 4.320 0.000 0.000 0.236 170 A C 1.353 178.921 177.584 -0.026 0.000 1.078 170 A CA 0.948 52.977 52.037 -0.013 0.000 0.773 170 A CB -1.450 17.547 19.000 -0.005 0.000 1.023 170 A HN 0.777 nan 8.150 nan 0.000 0.504 171 A N -0.780 122.017 122.820 -0.037 0.000 4.109 171 A HA -0.187 4.133 4.320 0.000 0.000 0.250 171 A C 1.083 178.630 177.584 -0.063 0.000 0.772 171 A CA 1.614 53.623 52.037 -0.048 0.000 1.320 171 A CB -2.089 16.889 19.000 -0.036 0.000 1.076 171 A HN 1.077 nan 8.150 nan 0.000 0.723 172 K N 2.014 122.378 120.400 -0.060 0.000 2.527 172 K HA 0.204 4.525 4.320 0.000 0.000 0.278 172 K C -0.177 176.359 176.600 -0.108 0.000 0.981 172 K CA 1.192 57.435 56.287 -0.072 0.000 1.009 172 K CB -0.013 32.451 32.500 -0.060 0.000 0.895 172 K HN 0.495 nan 8.250 nan 0.000 0.493 173 T N 3.082 117.564 114.554 -0.120 0.000 2.832 173 T HA 0.253 4.603 4.350 0.000 0.000 0.296 173 T C -0.361 174.209 174.700 -0.217 0.000 0.968 173 T CA -0.511 61.490 62.100 -0.165 0.000 1.107 173 T CB 0.935 69.715 68.868 -0.146 0.000 0.916 173 T HN 0.258 nan 8.240 nan 0.000 0.517 174 V N 4.068 123.789 119.914 -0.322 0.000 2.628 174 V HA 0.600 4.720 4.120 0.000 0.000 0.306 174 V C -0.084 175.621 176.094 -0.647 0.000 1.045 174 V CA -0.796 61.216 62.300 -0.481 0.000 0.905 174 V CB 2.062 33.525 31.823 -0.599 0.000 0.997 174 V HN 0.718 nan 8.190 nan 0.000 0.436 175 K N 3.316 123.296 120.400 -0.700 0.000 2.507 175 K HA 0.614 4.934 4.320 0.000 0.000 0.251 175 K C -2.103 174.046 176.600 -0.751 0.000 0.943 175 K CA -0.481 55.414 56.287 -0.653 0.000 0.794 175 K CB 1.534 33.824 32.500 -0.351 0.000 1.188 175 K HN 0.438 nan 8.250 nan 0.000 0.428 176 F N 3.541 123.160 119.950 -0.551 0.000 2.458 176 F HA 0.447 4.974 4.527 0.000 0.000 0.336 176 F C 0.059 175.714 175.800 -0.242 0.000 1.114 176 F CA -0.721 56.900 58.000 -0.633 0.000 0.987 176 F CB 1.667 40.245 39.000 -0.703 0.000 1.130 176 F HN 0.362 nan 8.300 nan 0.000 0.458 177 K N 0.875 121.359 120.400 0.140 0.000 2.385 177 K HA 0.810 5.130 4.320 0.000 0.000 0.248 177 K C -1.489 175.317 176.600 0.344 0.000 0.955 177 K CA -0.707 55.764 56.287 0.307 0.000 0.816 177 K CB 1.808 34.400 32.500 0.154 0.000 1.250 177 K HN 0.559 nan 8.250 nan 0.000 0.434 178 c N 2.559 121.351 118.600 0.321 0.000 3.401 178 c HA 0.283 4.853 4.570 0.000 0.000 0.204 178 c C -2.463 171.650 174.090 0.038 0.000 1.522 178 c CA -1.347 54.980 56.329 -0.004 0.000 1.409 178 c CB -0.099 42.410 42.510 -0.002 0.000 1.967 178 c HN 0.665 nan 8.230 nan 0.000 0.496 179 P HA 0.087 nan 4.420 nan 0.000 0.258 179 P C -0.016 177.153 177.300 -0.218 0.000 1.187 179 P CA 1.513 64.577 63.100 -0.060 0.000 0.767 179 P CB 0.687 32.400 31.700 0.021 0.000 0.770 180 S N 1.868 117.109 115.700 -0.764 0.000 2.638 180 S HA 0.775 5.245 4.470 0.000 0.000 0.274 180 S C -0.786 173.174 174.600 -1.066 0.000 1.157 180 S CA -0.748 57.011 58.200 -0.736 0.000 0.826 180 S CB 2.050 64.922 63.200 -0.546 0.000 1.139 180 S HN 0.471 nan 8.310 nan 0.000 0.474 181 S N -0.882 114.216 115.700 -1.004 0.000 2.705 181 S HA 0.965 5.435 4.470 0.000 0.000 0.280 181 S C -0.627 173.649 174.600 -0.540 0.000 1.174 181 S CA 0.054 57.824 58.200 -0.717 0.000 0.823 181 S CB 1.094 63.935 63.200 -0.598 0.000 1.162 181 S HN 2.497 nan 8.310 nan 0.000 0.487 182 G N 0.963 109.700 108.800 -0.105 0.000 2.301 182 G HA2 0.377 4.337 3.960 0.000 0.000 0.290 182 G HA3 0.377 4.337 3.960 0.000 0.000 0.290 182 G C -0.771 174.163 174.900 0.056 0.000 1.669 182 G CA -0.018 45.135 45.100 0.087 0.000 0.945 182 G HN 1.289 nan 8.290 nan 0.000 0.710 183 T N 0.629 115.201 114.554 0.032 0.000 2.779 183 T HA 0.827 5.177 4.350 0.000 0.000 0.280 183 T C -2.337 172.311 174.700 -0.087 0.000 0.987 183 T CA -1.838 60.256 62.100 -0.010 0.000 0.966 183 T CB 2.688 71.541 68.868 -0.024 0.000 0.933 183 T HN 0.496 nan 8.240 nan 0.000 0.442 184 P HA 0.097 nan 4.420 nan 0.000 0.272 184 P C -0.285 177.056 177.300 0.069 0.000 1.223 184 P CA -0.437 62.683 63.100 0.035 0.000 0.784 184 P CB 0.540 32.277 31.700 0.062 0.000 0.923 185 Q N 2.372 122.225 119.800 0.088 0.000 2.398 185 Q HA 0.001 4.341 4.340 0.000 0.000 0.329 185 Q C -1.662 174.439 176.000 0.168 0.000 1.079 185 Q CA -0.268 55.621 55.803 0.144 0.000 1.041 185 Q CB -0.776 28.059 28.738 0.163 0.000 1.084 185 Q HN 0.422 nan 8.270 nan 0.000 0.386 186 P HA 0.072 nan 4.420 nan 0.000 0.277 186 P C -0.371 177.129 177.300 0.334 0.000 1.240 186 P CA -0.281 62.934 63.100 0.191 0.000 0.798 186 P CB 0.712 32.446 31.700 0.056 0.000 0.979 187 T N 0.032 114.726 114.554 0.234 0.000 2.918 187 T HA 0.458 4.808 4.350 0.000 0.000 0.283 187 T C -0.073 174.823 174.700 0.326 0.000 1.001 187 T CA -0.872 61.369 62.100 0.235 0.000 1.041 187 T CB 0.820 69.768 68.868 0.134 0.000 1.028 187 T HN 0.356 nan 8.240 nan 0.000 0.511 188 L N 2.772 124.216 121.223 0.368 0.000 2.356 188 L HA 0.646 4.986 4.340 0.000 0.000 0.277 188 L C -0.682 176.329 176.870 0.235 0.000 0.996 188 L CA -0.725 54.317 54.840 0.337 0.000 0.822 188 L CB 1.530 43.872 42.059 0.471 0.000 1.256 188 L HN 1.030 nan 8.230 nan 0.000 0.413 189 R N 3.033 123.547 120.500 0.024 0.000 2.808 189 R HA 0.673 5.013 4.340 0.000 0.000 0.272 189 R C -1.905 174.291 176.300 -0.174 0.000 0.995 189 R CA -0.901 55.247 56.100 0.081 0.000 0.917 189 R CB 1.462 31.843 30.300 0.136 0.000 1.217 189 R HN 0.427 nan 8.270 nan 0.000 0.471 190 W N 1.033 122.369 121.300 0.060 0.000 2.799 190 W HA 0.646 5.306 4.660 0.000 0.000 0.349 190 W C -0.866 175.703 176.519 0.082 0.000 1.100 190 W CA -0.737 56.584 57.345 -0.039 0.000 1.174 190 W CB 1.748 30.977 29.460 -0.385 0.000 1.427 190 W HN 0.186 nan 8.180 nan 0.000 0.547 191 L N 2.255 123.687 121.223 0.348 0.000 2.436 191 L HA 0.432 4.772 4.340 0.000 0.000 0.268 191 L C -0.426 176.556 176.870 0.186 0.000 0.974 191 L CA -1.144 53.849 54.840 0.257 0.000 0.826 191 L CB 2.064 44.211 42.059 0.148 0.000 1.291 191 L HN 0.309 nan 8.230 nan 0.000 0.406 192 K N 4.063 124.548 120.400 0.142 0.000 2.253 192 K HA 0.271 4.592 4.320 0.000 0.000 0.277 192 K C -0.236 176.311 176.600 -0.089 0.000 1.053 192 K CA -0.342 55.870 56.287 -0.125 0.000 0.892 192 K CB 0.449 32.989 32.500 0.067 0.000 1.102 192 K HN 0.629 nan 8.250 nan 0.000 0.469 193 N N 3.734 122.331 118.700 -0.172 0.000 2.714 193 N HA -0.232 4.508 4.740 0.000 0.000 0.253 193 N C 0.644 176.142 175.510 -0.020 0.000 1.024 193 N CA 1.213 54.214 53.050 -0.082 0.000 0.726 193 N CB -1.362 37.090 38.487 -0.058 0.000 0.908 193 N HN 1.099 nan 8.380 nan 0.000 0.542 194 G N -1.328 107.470 108.800 -0.003 0.000 2.507 194 G HA2 -0.417 3.543 3.960 0.000 0.000 0.240 194 G HA3 -0.417 3.543 3.960 0.000 0.000 0.240 194 G C 0.356 175.286 174.900 0.050 0.000 1.119 194 G CA 1.158 46.271 45.100 0.022 0.000 0.664 194 G HN 0.454 nan 8.290 nan 0.000 0.516 195 K N 1.508 121.943 120.400 0.060 0.000 2.180 195 K HA 0.376 4.696 4.320 0.000 0.000 0.251 195 K C 0.477 177.159 176.600 0.135 0.000 1.014 195 K CA -0.489 55.849 56.287 0.086 0.000 0.913 195 K CB 0.465 33.015 32.500 0.083 0.000 1.008 195 K HN 0.514 nan 8.250 nan 0.000 0.490 196 E N 1.716 121.998 120.200 0.137 0.000 2.257 196 E HA 0.042 4.392 4.350 0.000 0.000 0.278 196 E C -0.469 176.245 176.600 0.189 0.000 1.049 196 E CA -0.209 56.288 56.400 0.163 0.000 0.876 196 E CB 0.297 30.058 29.700 0.101 0.000 1.035 196 E HN 0.345 nan 8.360 nan 0.000 0.419 197 F N 2.784 122.758 119.950 0.039 0.000 2.378 197 F HA 0.620 5.147 4.527 0.000 0.000 0.319 197 F C -0.360 175.258 175.800 -0.303 0.000 1.155 197 F CA -0.495 57.466 58.000 -0.065 0.000 1.157 197 F CB 0.666 39.537 39.000 -0.215 0.000 1.252 197 F HN 0.276 nan 8.300 nan 0.000 0.550 198 K N 2.829 122.216 120.400 -1.689 0.000 2.561 198 K HA 0.394 4.714 4.320 0.000 0.000 0.254 198 K C -2.694 173.302 176.600 -1.007 0.000 0.942 198 K CA -1.066 54.159 56.287 -1.770 0.000 0.818 198 K CB 0.379 31.975 32.500 -1.507 0.000 1.306 198 K HN 0.422 nan 8.250 nan 0.000 0.435 199 P HA -0.289 nan 4.420 nan 0.000 0.219 199 P C 0.342 177.745 177.300 0.172 0.000 1.158 199 P CA 2.033 65.202 63.100 0.115 0.000 0.895 199 P CB 0.113 31.840 31.700 0.044 0.000 0.792 200 D N -2.145 118.295 120.400 0.065 0.000 2.392 200 D HA -0.111 4.529 4.640 0.000 0.000 0.228 200 D C 1.279 177.800 176.300 0.369 0.000 1.003 200 D CA 0.565 54.678 54.000 0.187 0.000 0.917 200 D CB -0.548 40.356 40.800 0.173 0.000 0.890 200 D HN 0.350 nan 8.370 nan 0.000 0.532 201 H N 0.013 119.193 119.070 0.184 0.000 2.556 201 H HA 0.173 4.729 4.556 0.000 0.000 0.268 201 H C 0.354 175.784 175.328 0.170 0.000 0.996 201 H CA 0.394 56.565 56.048 0.204 0.000 1.157 201 H CB -0.181 29.743 29.762 0.269 0.000 1.355 201 H HN 0.223 nan 8.280 nan 0.000 0.597 202 R N -0.188 120.435 120.500 0.205 0.000 2.680 202 R HA 0.320 4.660 4.340 0.000 0.000 0.269 202 R C -0.924 175.370 176.300 -0.009 0.000 1.026 202 R CA -0.939 55.173 56.100 0.021 0.000 0.889 202 R CB 0.995 31.183 30.300 -0.186 0.000 1.241 202 R HN 0.019 nan 8.270 nan 0.000 0.463 203 I N 0.851 121.407 120.570 -0.023 0.000 2.683 203 I HA 0.310 4.480 4.170 0.000 0.000 0.286 203 I C 1.122 177.210 176.117 -0.048 0.000 1.175 203 I CA 0.862 62.150 61.300 -0.021 0.000 1.429 203 I CB 0.368 38.355 38.000 -0.022 0.000 1.371 203 I HN 1.062 nan 8.210 nan 0.000 0.569 204 G N 3.241 112.025 108.800 -0.026 0.000 2.245 204 G HA2 -0.109 3.851 3.960 0.000 0.000 0.264 204 G HA3 -0.109 3.851 3.960 0.000 0.000 0.264 204 G C 0.857 175.739 174.900 -0.030 0.000 0.985 204 G CA 0.243 45.322 45.100 -0.035 0.000 0.625 204 G HN 2.042 nan 8.290 nan 0.000 0.536 205 G N -1.030 107.750 108.800 -0.033 0.000 2.633 205 G HA2 0.086 4.046 3.960 0.000 0.000 0.263 205 G HA3 0.086 4.046 3.960 0.000 0.000 0.263 205 G C -0.085 174.792 174.900 -0.038 0.000 1.310 205 G CA 0.533 45.651 45.100 0.030 0.000 0.914 205 G HN 1.484 nan 8.290 nan 0.000 0.569 206 Y N -0.066 120.281 120.300 0.079 0.000 2.587 206 Y HA 0.757 5.307 4.550 0.000 0.000 0.337 206 Y C 0.715 176.616 175.900 0.002 0.000 1.065 206 Y CA -1.012 57.103 58.100 0.024 0.000 1.126 206 Y CB 1.802 40.334 38.460 0.119 0.000 1.279 206 Y HN 0.468 nan 8.280 nan 0.000 0.489 207 K N 1.394 121.837 120.400 0.071 0.000 2.471 207 K HA 0.613 4.933 4.320 0.000 0.000 0.252 207 K C -1.713 174.814 176.600 -0.123 0.000 0.938 207 K CA -0.788 55.494 56.287 -0.007 0.000 0.796 207 K CB 2.665 35.138 32.500 -0.046 0.000 1.161 207 K HN 0.381 nan 8.250 nan 0.000 0.425 208 V N 3.133 122.971 119.914 -0.128 0.000 2.357 208 V HA 0.302 4.422 4.120 0.000 0.000 0.284 208 V C -0.141 175.731 176.094 -0.369 0.000 1.018 208 V CA -0.794 61.315 62.300 -0.318 0.000 0.841 208 V CB 1.166 32.751 31.823 -0.397 0.000 0.991 208 V HN 0.577 nan 8.190 nan 0.000 0.437 209 R N 4.079 124.397 120.500 -0.305 0.000 2.471 209 R HA 0.353 4.693 4.340 0.000 0.000 0.292 209 R C 0.237 176.379 176.300 -0.263 0.000 1.192 209 R CA -0.283 55.697 56.100 -0.200 0.000 1.257 209 R CB -0.329 29.907 30.300 -0.107 0.000 1.130 209 R HN 0.638 nan 8.270 nan 0.000 0.558 210 Y N 1.898 122.090 120.300 -0.179 0.000 2.241 210 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 210 Y C 2.211 177.733 175.900 -0.630 0.000 1.166 210 Y CA 1.739 59.575 58.100 -0.440 0.000 1.203 210 Y CB -0.335 37.899 38.460 -0.376 0.000 0.977 210 Y HN 0.697 nan 8.280 nan 0.000 0.529 211 A N -0.213 122.500 122.820 -0.178 0.000 2.042 211 A HA -0.233 4.087 4.320 0.000 0.000 0.222 211 A C 1.963 179.462 177.584 -0.141 0.000 1.167 211 A CA 2.377 54.324 52.037 -0.149 0.000 0.649 211 A CB -1.034 17.938 19.000 -0.048 0.000 0.809 211 A HN 0.505 nan 8.150 nan 0.000 0.457 212 T N -8.653 105.822 114.554 -0.132 0.000 3.170 212 T HA 0.288 4.638 4.350 0.000 0.000 0.288 212 T C -0.053 174.773 174.700 0.210 0.000 0.992 212 T CA 0.202 62.339 62.100 0.062 0.000 0.909 212 T CB -0.767 68.131 68.868 0.050 0.000 1.133 212 T HN 0.675 nan 8.240 nan 0.000 0.530 213 W N 2.558 123.922 121.300 0.106 0.000 5.963 213 W HA -0.223 4.438 4.660 0.000 0.000 0.400 213 W C 0.315 176.979 176.519 0.242 0.000 1.530 213 W CA 0.516 57.956 57.345 0.159 0.000 1.004 213 W CB -2.607 26.941 29.460 0.148 0.000 2.706 213 W HN 0.625 nan 8.180 nan 0.000 1.495 214 S N -0.897 114.942 115.700 0.232 0.000 2.634 214 S HA 0.876 5.346 4.470 0.000 0.000 0.296 214 S C -0.752 173.764 174.600 -0.140 0.000 1.104 214 S CA -1.252 57.041 58.200 0.155 0.000 0.920 214 S CB 3.155 66.361 63.200 0.011 0.000 1.111 214 S HN 0.327 nan 8.310 nan 0.000 0.493 215 I N 0.991 121.245 120.570 -0.528 0.000 2.608 215 I HA 0.626 4.796 4.170 0.000 0.000 0.295 215 I C -1.756 174.001 176.117 -0.600 0.000 1.049 215 I CA -1.523 59.281 61.300 -0.826 0.000 1.063 215 I CB 1.372 38.323 38.000 -1.749 0.000 1.248 215 I HN 0.740 nan 8.210 nan 0.000 0.424 216 I N 7.271 127.584 120.570 -0.428 0.000 2.545 216 I HA 0.430 4.600 4.170 0.000 0.000 0.292 216 I C -0.924 175.004 176.117 -0.317 0.000 1.040 216 I CA -0.637 60.441 61.300 -0.370 0.000 1.068 216 I CB 2.162 40.007 38.000 -0.258 0.000 1.251 216 I HN 0.453 nan 8.210 nan 0.000 0.424 217 M N 4.727 124.098 119.600 -0.383 0.000 2.093 217 M HA 0.303 4.783 4.480 0.000 0.000 0.297 217 M C -1.187 174.946 176.300 -0.278 0.000 0.938 217 M CA -0.615 54.476 55.300 -0.348 0.000 0.920 217 M CB 1.826 34.164 32.600 -0.436 0.000 1.517 217 M HN 0.412 nan 8.290 nan 0.000 0.427 218 D N 1.556 121.829 120.400 -0.211 0.000 2.302 218 D HA 0.132 4.772 4.640 0.000 0.000 0.248 218 D C 0.107 176.321 176.300 -0.144 0.000 1.094 218 D CA 0.788 54.694 54.000 -0.158 0.000 0.897 218 D CB 1.083 41.810 40.800 -0.122 0.000 1.200 218 D HN 0.666 nan 8.370 nan 0.000 0.429 219 S N 1.738 117.369 115.700 -0.116 0.000 3.254 219 S HA -0.137 4.333 4.470 0.000 0.000 0.327 219 S C 0.178 174.719 174.600 -0.098 0.000 0.892 219 S CA 0.299 58.443 58.200 -0.092 0.000 1.357 219 S CB -1.386 61.772 63.200 -0.070 0.000 1.022 219 S HN 0.527 nan 8.310 nan 0.000 0.524 220 V N 2.957 122.806 119.914 -0.107 0.000 2.924 220 V HA 0.828 4.948 4.120 0.000 0.000 0.305 220 V C 0.599 176.662 176.094 -0.051 0.000 1.073 220 V CA 0.165 62.406 62.300 -0.097 0.000 1.098 220 V CB 1.465 33.222 31.823 -0.109 0.000 1.000 220 V HN 1.141 nan 8.190 nan 0.000 0.484 221 V N -0.707 119.190 119.914 -0.029 0.000 3.159 221 V HA 0.595 4.715 4.120 0.000 0.000 0.308 221 V C -2.114 173.994 176.094 0.022 0.000 1.190 221 V CA -1.951 60.346 62.300 -0.005 0.000 1.037 221 V CB 1.116 32.933 31.823 -0.009 0.000 1.060 221 V HN 0.545 nan 8.190 nan 0.000 0.437 222 P HA -0.263 nan 4.420 nan 0.000 0.220 222 P C 1.976 179.311 177.300 0.058 0.000 1.155 222 P CA 2.793 65.920 63.100 0.044 0.000 0.880 222 P CB 0.054 31.776 31.700 0.036 0.000 0.790 223 S N -1.301 114.428 115.700 0.049 0.000 2.440 223 S HA -0.199 4.271 4.470 0.000 0.000 0.238 223 S C 1.593 176.253 174.600 0.100 0.000 1.010 223 S CA 1.581 59.818 58.200 0.062 0.000 0.972 223 S CB -1.072 62.156 63.200 0.047 0.000 0.774 223 S HN 0.142 nan 8.310 nan 0.000 0.501 224 D N 1.005 121.470 120.400 0.108 0.000 2.323 224 D HA 0.090 4.730 4.640 0.000 0.000 0.209 224 D C 0.329 176.797 176.300 0.279 0.000 0.973 224 D CA 0.279 54.397 54.000 0.195 0.000 0.874 224 D CB -0.083 40.779 40.800 0.103 0.000 0.930 224 D HN 0.528 nan 8.370 nan 0.000 0.521 225 K N 0.911 121.421 120.400 0.183 0.000 2.530 225 K HA 0.231 4.551 4.320 0.000 0.000 0.280 225 K C 0.640 177.345 176.600 0.174 0.000 1.004 225 K CA 0.479 56.876 56.287 0.182 0.000 1.071 225 K CB 0.585 33.154 32.500 0.115 0.000 0.876 225 K HN 0.134 nan 8.250 nan 0.000 0.487 226 G N 2.070 110.983 108.800 0.188 0.000 2.333 226 G HA2 -0.023 3.937 3.960 0.000 0.000 0.288 226 G HA3 -0.023 3.937 3.960 0.000 0.000 0.288 226 G C -1.671 173.221 174.900 -0.013 0.000 1.286 226 G CA -0.918 44.201 45.100 0.031 0.000 0.865 226 G HN 0.500 nan 8.290 nan 0.000 0.506 227 N N -0.289 118.300 118.700 -0.185 0.000 2.399 227 N HA 0.622 5.362 4.740 0.000 0.000 0.295 227 N C -1.623 173.665 175.510 -0.370 0.000 1.048 227 N CA -0.061 52.905 53.050 -0.139 0.000 0.886 227 N CB 1.619 40.055 38.487 -0.086 0.000 1.185 227 N HN 0.392 nan 8.380 nan 0.000 0.487 228 Y N 0.042 120.364 120.300 0.038 0.000 2.350 228 Y HA 0.308 4.858 4.550 0.000 0.000 0.338 228 Y C 0.196 176.200 175.900 0.173 0.000 0.961 228 Y CA -0.572 57.615 58.100 0.145 0.000 1.100 228 Y CB 1.879 40.433 38.460 0.156 0.000 1.179 228 Y HN 0.229 nan 8.280 nan 0.000 0.454 229 T N 3.138 117.868 114.554 0.294 0.000 2.792 229 T HA 0.435 4.785 4.350 0.000 0.000 0.280 229 T C -0.522 174.202 174.700 0.039 0.000 0.990 229 T CA -0.692 61.494 62.100 0.144 0.000 0.960 229 T CB 0.186 69.078 68.868 0.041 0.000 0.939 229 T HN 0.776 nan 8.240 nan 0.000 0.439 230 c N 3.095 121.532 118.600 -0.272 0.000 2.358 230 c HA 0.845 5.415 4.570 0.000 0.000 0.342 230 c C -0.109 173.794 174.090 -0.313 0.000 1.234 230 c CA -1.066 54.737 56.329 -0.877 0.000 1.969 230 c CB -0.994 40.657 42.510 -1.431 0.000 2.346 230 c HN 0.884 nan 8.230 nan 0.000 0.525 231 I N 3.597 124.000 120.570 -0.278 0.000 2.466 231 I HA 0.317 4.487 4.170 0.000 0.000 0.279 231 I C -0.549 175.544 176.117 -0.040 0.000 1.033 231 I CA -0.280 60.967 61.300 -0.089 0.000 1.123 231 I CB 1.515 39.486 38.000 -0.048 0.000 1.237 231 I HN 0.564 nan 8.210 nan 0.000 0.460 232 V N 6.578 126.479 119.914 -0.023 0.000 2.407 232 V HA 0.459 4.579 4.120 0.000 0.000 0.278 232 V C -0.057 175.998 176.094 -0.064 0.000 1.037 232 V CA -0.329 61.967 62.300 -0.007 0.000 0.900 232 V CB 1.300 33.059 31.823 -0.107 0.000 0.983 232 V HN 0.836 nan 8.190 nan 0.000 0.459 233 E N 3.759 123.964 120.200 0.008 0.000 2.363 233 E HA 0.592 4.942 4.350 0.000 0.000 0.281 233 E C -1.325 175.302 176.600 0.044 0.000 0.953 233 E CA -1.007 55.392 56.400 -0.002 0.000 0.778 233 E CB 2.258 31.958 29.700 -0.000 0.000 1.220 233 E HN 0.614 nan 8.360 nan 0.000 0.431 234 N N 0.434 119.163 118.700 0.050 0.000 3.201 234 N HA 0.123 4.863 4.740 0.000 0.000 0.344 234 N C 0.338 175.908 175.510 0.100 0.000 1.465 234 N CA -0.800 52.307 53.050 0.095 0.000 0.731 234 N CB 0.506 39.067 38.487 0.124 0.000 1.677 234 N HN 0.668 nan 8.380 nan 0.000 0.631 235 E N -1.657 118.640 120.200 0.161 0.000 2.347 235 E HA -0.080 4.270 4.350 0.000 0.000 0.196 235 E C -0.043 176.470 176.600 -0.145 0.000 1.008 235 E CA 0.864 57.279 56.400 0.026 0.000 0.852 235 E CB -0.056 29.655 29.700 0.017 0.000 0.783 235 E HN 0.554 nan 8.360 nan 0.000 0.505 236 Y N -0.758 119.534 120.300 -0.013 0.000 2.607 236 Y HA 0.423 4.973 4.550 0.000 0.000 0.266 236 Y C 0.640 176.520 175.900 -0.033 0.000 1.178 236 Y CA 0.241 58.329 58.100 -0.020 0.000 1.226 236 Y CB 1.384 39.834 38.460 -0.016 0.000 1.144 236 Y HN 0.057 nan 8.280 nan 0.000 0.528 237 G N -0.671 108.166 108.800 0.062 0.000 2.352 237 G HA2 0.374 4.334 3.960 0.000 0.000 0.302 237 G HA3 0.374 4.334 3.960 0.000 0.000 0.302 237 G C -1.570 173.312 174.900 -0.030 0.000 1.370 237 G CA -0.450 44.652 45.100 0.004 0.000 0.918 237 G HN 0.208 nan 8.290 nan 0.000 0.610 238 S N -1.066 114.591 115.700 -0.071 0.000 2.556 238 S HA 0.852 5.322 4.470 0.000 0.000 0.271 238 S C -0.604 173.896 174.600 -0.167 0.000 1.135 238 S CA -0.058 58.081 58.200 -0.101 0.000 0.858 238 S CB 1.470 64.633 63.200 -0.063 0.000 1.114 238 S HN 1.906 nan 8.310 nan 0.000 0.468 239 I N 0.269 120.690 120.570 -0.248 0.000 3.174 239 I HA 0.869 5.039 4.170 0.000 0.000 0.313 239 I C -1.488 174.529 176.117 -0.167 0.000 1.155 239 I CA -1.219 59.878 61.300 -0.340 0.000 0.977 239 I CB 2.280 39.774 38.000 -0.844 0.000 1.248 239 I HN 0.924 nan 8.210 nan 0.000 0.453 240 N N 0.226 118.960 118.700 0.057 0.000 2.555 240 N HA 0.470 5.210 4.740 0.000 0.000 0.265 240 N C -1.743 173.997 175.510 0.384 0.000 1.135 240 N CA -0.706 52.486 53.050 0.236 0.000 0.925 240 N CB 1.433 39.955 38.487 0.057 0.000 1.662 240 N HN 0.882 nan 8.380 nan 0.000 0.489 241 H N -0.409 118.755 119.070 0.157 0.000 2.797 241 H HA 0.757 5.313 4.556 0.000 0.000 0.372 241 H C -1.259 173.937 175.328 -0.219 0.000 1.168 241 H CA -0.284 55.700 56.048 -0.107 0.000 1.163 241 H CB 2.345 31.855 29.762 -0.420 0.000 1.778 241 H HN 0.640 nan 8.280 nan 0.000 0.551 242 T N 3.531 117.690 114.554 -0.657 0.000 2.881 242 T HA 0.307 4.657 4.350 0.000 0.000 0.291 242 T C -1.352 173.037 174.700 -0.518 0.000 0.990 242 T CA -0.486 61.377 62.100 -0.394 0.000 0.976 242 T CB 0.128 68.854 68.868 -0.238 0.000 0.970 242 T HN 0.352 nan 8.240 nan 0.000 0.438 243 Y N 1.500 121.672 120.300 -0.212 0.000 2.457 243 Y HA 0.542 5.092 4.550 0.000 0.000 0.333 243 Y C 0.709 176.463 175.900 -0.243 0.000 1.119 243 Y CA -0.902 56.996 58.100 -0.337 0.000 1.143 243 Y CB 1.364 39.234 38.460 -0.983 0.000 1.230 243 Y HN 0.371 nan 8.280 nan 0.000 0.469 244 Q N 2.576 122.426 119.800 0.084 0.000 2.333 244 Q HA 0.403 4.743 4.340 0.000 0.000 0.265 244 Q C -1.803 174.349 176.000 0.252 0.000 0.989 244 Q CA -1.083 54.802 55.803 0.137 0.000 0.842 244 Q CB 1.756 30.559 28.738 0.109 0.000 1.262 244 Q HN 0.616 nan 8.270 nan 0.000 0.451 245 L N 3.857 125.280 121.223 0.333 0.000 2.295 245 L HA 0.533 4.873 4.340 0.000 0.000 0.285 245 L C -1.324 175.702 176.870 0.260 0.000 1.035 245 L CA 0.051 55.124 54.840 0.389 0.000 0.806 245 L CB 1.608 43.969 42.059 0.504 0.000 1.214 245 L HN 0.490 nan 8.230 nan 0.000 0.426 246 D N 3.638 124.163 120.400 0.208 0.000 2.696 246 D HA 0.421 5.061 4.640 0.000 0.000 0.251 246 D C -1.512 174.854 176.300 0.111 0.000 1.188 246 D CA -0.140 53.946 54.000 0.142 0.000 0.876 246 D CB 2.046 42.916 40.800 0.118 0.000 1.334 246 D HN 0.311 nan 8.370 nan 0.000 0.540 247 V N 3.511 123.478 119.914 0.089 0.000 2.398 247 V HA 0.478 4.599 4.120 0.000 0.000 0.286 247 V C 0.152 176.275 176.094 0.049 0.000 1.026 247 V CA -0.806 61.529 62.300 0.060 0.000 0.868 247 V CB 1.661 33.514 31.823 0.049 0.000 0.982 247 V HN 0.392 nan 8.190 nan 0.000 0.443 248 V N 4.457 124.393 119.914 0.038 0.000 2.417 248 V HA 0.426 4.546 4.120 0.000 0.000 0.291 248 V C -0.074 176.036 176.094 0.026 0.000 1.024 248 V CA -0.700 61.620 62.300 0.033 0.000 0.861 248 V CB 1.624 33.464 31.823 0.028 0.000 0.985 248 V HN 0.941 nan 8.190 nan 0.000 0.436 249 E N 4.461 124.679 120.200 0.032 0.000 2.216 249 E HA 0.559 4.909 4.350 0.000 0.000 0.279 249 E C -0.655 175.963 176.600 0.030 0.000 0.997 249 E CA -0.811 55.607 56.400 0.029 0.000 0.817 249 E CB 1.403 31.124 29.700 0.036 0.000 1.096 249 E HN 0.413 nan 8.360 nan 0.000 0.393 250 R N 1.315 121.824 120.500 0.016 0.000 2.532 250 R HA 0.405 4.745 4.340 0.000 0.000 0.295 250 R C -0.664 175.627 176.300 -0.016 0.000 0.968 250 R CA -0.769 55.329 56.100 -0.004 0.000 0.916 250 R CB 1.739 32.026 30.300 -0.023 0.000 1.124 250 R HN 0.330 nan 8.270 nan 0.000 0.463 251 S N 3.992 119.653 115.700 -0.066 0.000 2.475 251 S HA 0.243 4.713 4.470 0.000 0.000 0.249 251 S C -2.106 172.202 174.600 -0.486 0.000 1.298 251 S CA -1.094 56.987 58.200 -0.198 0.000 1.125 251 S CB 0.825 63.991 63.200 -0.057 0.000 1.054 251 S HN 0.328 nan 8.310 nan 0.000 0.484 252 P HA 0.205 nan 4.420 nan 0.000 0.244 252 P C -0.952 176.299 177.300 -0.082 0.000 1.769 252 P CA -0.076 62.926 63.100 -0.163 0.000 1.102 252 P CB -0.361 31.306 31.700 -0.056 0.000 1.937 253 H N -0.193 118.896 119.070 0.032 0.000 2.990 253 H HA 0.561 5.117 4.556 0.000 0.000 0.343 253 H C 0.149 175.490 175.328 0.021 0.000 1.270 253 H CA -1.389 54.678 56.048 0.032 0.000 1.118 253 H CB 0.556 30.349 29.762 0.051 0.000 1.861 253 H HN 0.053 nan 8.280 nan 0.000 0.544 254 R N -0.090 120.543 120.500 0.221 0.000 2.784 254 R HA 0.300 4.640 4.340 0.000 0.000 0.266 254 R C -2.499 173.912 176.300 0.185 0.000 1.044 254 R CA -1.490 54.689 56.100 0.131 0.000 1.151 254 R CB -0.650 29.694 30.300 0.073 0.000 1.037 254 R HN 0.330 nan 8.270 nan 0.000 0.478 255 P HA 0.010 nan 4.420 nan 0.000 0.269 255 P C -0.556 176.779 177.300 0.057 0.000 1.217 255 P CA 0.330 63.475 63.100 0.075 0.000 0.783 255 P CB 0.449 32.143 31.700 -0.011 0.000 0.898 256 I N 2.187 122.811 120.570 0.091 0.000 2.436 256 I HA 0.293 4.463 4.170 0.000 0.000 0.289 256 I C -0.271 175.832 176.117 -0.023 0.000 1.010 256 I CA -0.687 60.631 61.300 0.029 0.000 1.098 256 I CB 1.131 39.173 38.000 0.070 0.000 1.266 256 I HN 0.032 nan 8.210 nan 0.000 0.434 257 L N 5.592 126.708 121.223 -0.178 0.000 2.295 257 L HA 0.455 4.795 4.340 0.000 0.000 0.285 257 L C 0.754 177.604 176.870 -0.033 0.000 1.035 257 L CA -0.679 53.987 54.840 -0.291 0.000 0.806 257 L CB 1.137 42.626 42.059 -0.951 0.000 1.214 257 L HN 0.720 nan 8.230 nan 0.000 0.426 258 Q N 2.445 122.277 119.800 0.054 0.000 2.262 258 Q HA 0.382 4.722 4.340 0.000 0.000 0.298 258 Q C 0.459 176.601 176.000 0.237 0.000 1.083 258 Q CA 0.341 56.217 55.803 0.122 0.000 0.962 258 Q CB -0.148 28.648 28.738 0.098 0.000 1.104 258 Q HN 0.796 nan 8.270 nan 0.000 0.376 259 A N 1.799 124.731 122.820 0.187 0.000 2.531 259 A HA 0.559 4.879 4.320 0.000 0.000 0.236 259 A C 1.833 179.455 177.584 0.062 0.000 1.062 259 A CA 0.980 53.082 52.037 0.108 0.000 0.760 259 A CB -0.280 18.742 19.000 0.036 0.000 0.995 259 A HN 2.603 nan 8.150 nan 0.000 0.501 260 G N 0.336 109.132 108.800 -0.007 0.000 2.241 260 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 260 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 260 G C 0.044 174.998 174.900 0.090 0.000 0.998 260 G CA 0.365 45.483 45.100 0.031 0.000 0.621 260 G HN 0.909 nan 8.290 nan 0.000 0.519 261 L N 2.579 123.897 121.223 0.158 0.000 2.346 261 L HA 0.513 4.853 4.340 0.000 0.000 0.276 261 L C -1.785 175.266 176.870 0.301 0.000 1.006 261 L CA -2.392 52.580 54.840 0.219 0.000 0.817 261 L CB 2.246 44.425 42.059 0.199 0.000 1.272 261 L HN -0.037 nan 8.230 nan 0.000 0.421 262 P HA 0.174 nan 4.420 nan 0.000 0.273 262 P C -1.169 176.310 177.300 0.298 0.000 1.250 262 P CA -0.407 62.915 63.100 0.370 0.000 0.793 262 P CB 1.161 33.167 31.700 0.509 0.000 1.011 263 A N 1.359 124.372 122.820 0.322 0.000 2.342 263 A HA 0.419 4.739 4.320 0.000 0.000 0.323 263 A C 0.033 177.791 177.584 0.290 0.000 1.125 263 A CA -0.745 51.430 52.037 0.229 0.000 0.785 263 A CB 0.109 19.186 19.000 0.128 0.000 1.221 263 A HN 0.468 nan 8.150 nan 0.000 0.463 264 N N 1.724 120.580 118.700 0.260 0.000 2.353 264 N HA 0.141 4.881 4.740 0.000 0.000 0.248 264 N C -0.533 175.088 175.510 0.185 0.000 1.240 264 N CA 0.787 54.013 53.050 0.294 0.000 0.862 264 N CB 0.242 38.877 38.487 0.245 0.000 1.086 264 N HN 0.540 nan 8.380 nan 0.000 0.453 265 K N 0.984 121.490 120.400 0.178 0.000 2.513 265 K HA 0.327 4.647 4.320 0.000 0.000 0.251 265 K C -1.057 175.589 176.600 0.076 0.000 0.939 265 K CA -0.622 55.688 56.287 0.038 0.000 0.793 265 K CB 1.994 34.396 32.500 -0.164 0.000 1.241 265 K HN 0.305 nan 8.250 nan 0.000 0.431 266 T N 2.106 116.691 114.554 0.053 0.000 2.771 266 T HA 0.505 4.855 4.350 0.000 0.000 0.281 266 T C -0.390 174.331 174.700 0.036 0.000 0.982 266 T CA -0.642 61.499 62.100 0.067 0.000 0.978 266 T CB 1.030 69.935 68.868 0.061 0.000 0.930 266 T HN 0.445 nan 8.240 nan 0.000 0.447 267 V N 0.351 120.293 119.914 0.048 0.000 3.181 267 V HA 1.006 5.126 4.120 0.000 0.000 0.308 267 V C -0.194 175.929 176.094 0.049 0.000 1.214 267 V CA -1.679 60.636 62.300 0.025 0.000 1.053 267 V CB 1.362 33.178 31.823 -0.012 0.000 1.069 267 V HN 0.948 nan 8.190 nan 0.000 0.441 268 A N 1.737 124.573 122.820 0.027 0.000 2.407 268 A HA 0.610 4.930 4.320 0.000 0.000 0.248 268 A C 0.037 177.628 177.584 0.011 0.000 1.082 268 A CA -0.373 51.682 52.037 0.029 0.000 0.785 268 A CB 0.210 19.215 19.000 0.009 0.000 1.020 268 A HN 1.386 nan 8.150 nan 0.000 0.489 269 L N 1.960 123.180 121.223 -0.005 0.000 2.525 269 L HA 0.357 4.697 4.340 0.000 0.000 0.278 269 L C 1.395 178.209 176.870 -0.094 0.000 1.218 269 L CA 1.599 56.375 54.840 -0.107 0.000 0.878 269 L CB 0.323 42.214 42.059 -0.280 0.000 1.127 269 L HN 1.396 nan 8.230 nan 0.000 0.492 270 G N 2.307 111.050 108.800 -0.095 0.000 2.234 270 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 270 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 270 G C 0.541 175.413 174.900 -0.047 0.000 0.987 270 G CA 0.389 45.447 45.100 -0.071 0.000 0.625 270 G HN 0.691 nan 8.290 nan 0.000 0.532 271 S N 0.093 115.770 115.700 -0.040 0.000 2.650 271 S HA 0.450 4.920 4.470 0.000 0.000 0.251 271 S C 0.418 174.993 174.600 -0.042 0.000 1.325 271 S CA 0.319 58.497 58.200 -0.038 0.000 0.967 271 S CB 0.369 63.548 63.200 -0.035 0.000 1.000 271 S HN 0.520 nan 8.310 nan 0.000 0.584 272 N N -0.630 118.040 118.700 -0.050 0.000 2.269 272 N HA 0.694 5.434 4.740 0.000 0.000 0.304 272 N C -1.517 173.942 175.510 -0.084 0.000 1.072 272 N CA -0.422 52.594 53.050 -0.056 0.000 0.802 272 N CB 1.879 40.336 38.487 -0.051 0.000 1.348 272 N HN 0.304 nan 8.380 nan 0.000 0.484 273 V N 0.952 120.800 119.914 -0.110 0.000 3.012 273 V HA 0.598 4.718 4.120 0.000 0.000 0.307 273 V C -1.693 174.255 176.094 -0.244 0.000 1.166 273 V CA -0.660 61.511 62.300 -0.214 0.000 0.974 273 V CB 2.034 33.675 31.823 -0.304 0.000 1.040 273 V HN 0.838 nan 8.190 nan 0.000 0.428 274 E N 4.762 124.762 120.200 -0.333 0.000 2.246 274 E HA 0.589 4.939 4.350 0.000 0.000 0.266 274 E C -1.811 174.499 176.600 -0.484 0.000 0.880 274 E CA -0.634 55.561 56.400 -0.341 0.000 0.762 274 E CB 2.015 31.620 29.700 -0.160 0.000 1.180 274 E HN 0.395 nan 8.360 nan 0.000 0.416 275 F N 2.075 121.780 119.950 -0.408 0.000 2.397 275 F HA 0.492 5.019 4.527 0.000 0.000 0.331 275 F C 0.500 176.177 175.800 -0.205 0.000 1.090 275 F CA -0.634 57.186 58.000 -0.301 0.000 1.065 275 F CB 1.709 40.454 39.000 -0.425 0.000 1.184 275 F HN 0.322 nan 8.300 nan 0.000 0.499 276 M N 2.338 122.096 119.600 0.264 0.000 2.602 276 M HA 0.464 4.944 4.480 0.000 0.000 0.312 276 M C -1.583 174.976 176.300 0.431 0.000 1.181 276 M CA -0.618 54.852 55.300 0.282 0.000 0.910 276 M CB 2.329 35.016 32.600 0.146 0.000 1.723 276 M HN 0.645 nan 8.290 nan 0.000 0.459 277 c N 2.836 121.660 118.600 0.372 0.000 2.679 277 c HA 0.394 4.964 4.570 0.000 0.000 0.354 277 c C -0.763 173.394 174.090 0.111 0.000 1.067 277 c CA -0.813 55.641 56.329 0.208 0.000 1.317 277 c CB 0.730 43.278 42.510 0.064 0.000 1.843 277 c HN 0.843 nan 8.230 nan 0.000 0.459 278 K N 4.617 125.065 120.400 0.081 0.000 2.264 278 K HA 0.604 4.924 4.320 0.000 0.000 0.277 278 K C -0.591 176.027 176.600 0.030 0.000 1.067 278 K CA -0.211 56.115 56.287 0.066 0.000 0.900 278 K CB 1.211 33.759 32.500 0.080 0.000 1.124 278 K HN 0.583 nan 8.250 nan 0.000 0.469 279 V N 4.375 124.303 119.914 0.024 0.000 2.547 279 V HA 0.317 4.437 4.120 0.000 0.000 0.299 279 V C -0.775 175.368 176.094 0.081 0.000 1.040 279 V CA -0.933 61.373 62.300 0.010 0.000 0.913 279 V CB 1.194 32.990 31.823 -0.044 0.000 0.992 279 V HN 0.597 nan 8.190 nan 0.000 0.449 280 Y N 2.446 122.744 120.300 -0.003 0.000 2.485 280 Y HA 0.760 5.310 4.550 0.000 0.000 0.345 280 Y C -0.160 175.774 175.900 0.057 0.000 0.998 280 Y CA -0.385 57.735 58.100 0.033 0.000 1.059 280 Y CB 2.108 40.599 38.460 0.051 0.000 1.234 280 Y HN 0.684 nan 8.280 nan 0.000 0.461 281 S N 4.443 119.541 115.700 -1.004 0.000 2.639 281 S HA 0.113 4.583 4.470 0.000 0.000 0.319 281 S C -0.515 173.711 174.600 -0.623 0.000 0.991 281 S CA -0.583 57.268 58.200 -0.581 0.000 0.858 281 S CB 0.602 63.668 63.200 -0.223 0.000 1.068 281 S HN 0.935 nan 8.310 nan 0.000 0.458 282 D N 3.106 123.219 120.400 -0.479 0.000 2.088 282 D HA 0.120 4.760 4.640 0.000 0.000 0.196 282 D C -1.563 174.616 176.300 -0.203 0.000 0.983 282 D CA 1.323 55.146 54.000 -0.295 0.000 0.846 282 D CB -1.019 39.653 40.800 -0.213 0.000 0.992 282 D HN 0.498 nan 8.370 nan 0.000 0.448 283 P HA 0.086 nan 4.420 nan 0.000 0.269 283 P C -0.714 176.525 177.300 -0.101 0.000 1.209 283 P CA 0.037 63.073 63.100 -0.106 0.000 0.776 283 P CB 0.281 31.930 31.700 -0.085 0.000 0.876 284 Q N 3.656 123.413 119.800 -0.071 0.000 2.264 284 Q HA 0.072 4.412 4.340 0.000 0.000 0.296 284 Q C -1.957 174.022 176.000 -0.035 0.000 1.103 284 Q CA -0.667 55.104 55.803 -0.054 0.000 0.967 284 Q CB -0.610 28.106 28.738 -0.037 0.000 1.090 284 Q HN 0.307 nan 8.270 nan 0.000 0.379 285 P HA 0.125 nan 4.420 nan 0.000 0.282 285 P C -1.228 176.111 177.300 0.066 0.000 1.259 285 P CA -0.343 62.752 63.100 -0.007 0.000 0.826 285 P CB 0.959 32.630 31.700 -0.048 0.000 1.064 286 H N 2.222 121.261 119.070 -0.052 0.000 2.685 286 H HA 0.408 4.964 4.556 0.000 0.000 0.307 286 H C -0.387 174.904 175.328 -0.062 0.000 1.017 286 H CA -0.749 55.272 56.048 -0.045 0.000 1.237 286 H CB 0.440 30.180 29.762 -0.036 0.000 1.409 286 H HN 0.272 nan 8.280 nan 0.000 0.488 287 I N 3.904 124.322 120.570 -0.254 0.000 2.581 287 I HA 0.130 4.300 4.170 0.000 0.000 0.288 287 I C -0.031 175.807 176.117 -0.465 0.000 1.047 287 I CA 0.101 61.203 61.300 -0.330 0.000 1.374 287 I CB 1.493 39.379 38.000 -0.190 0.000 1.423 287 I HN 0.586 nan 8.210 nan 0.000 0.549 288 Q N 4.628 124.169 119.800 -0.432 0.000 2.320 288 Q HA 0.295 4.635 4.340 0.000 0.000 0.272 288 Q C -2.246 173.554 176.000 -0.333 0.000 1.023 288 Q CA -0.697 54.920 55.803 -0.310 0.000 0.855 288 Q CB 1.663 30.222 28.738 -0.299 0.000 1.367 288 Q HN 0.556 nan 8.270 nan 0.000 0.406 289 W N 3.682 124.933 121.300 -0.082 0.000 2.433 289 W HA 0.565 5.225 4.660 0.000 0.000 0.315 289 W C -0.916 175.558 176.519 -0.074 0.000 1.087 289 W CA -0.392 56.914 57.345 -0.065 0.000 1.205 289 W CB 1.143 30.584 29.460 -0.032 0.000 1.288 289 W HN 0.463 nan 8.180 nan 0.000 0.504 290 L N 3.862 125.159 121.223 0.123 0.000 2.354 290 L HA 0.550 4.890 4.340 0.000 0.000 0.264 290 L C -0.374 176.394 176.870 -0.171 0.000 1.008 290 L CA -1.333 53.495 54.840 -0.020 0.000 0.819 290 L CB 1.681 43.693 42.059 -0.079 0.000 1.339 290 L HN 0.121 nan 8.230 nan 0.000 0.420 291 K N 1.022 121.268 120.400 -0.257 0.000 2.397 291 K HA 0.452 4.772 4.320 0.000 0.000 0.253 291 K C -0.905 175.506 176.600 -0.314 0.000 0.932 291 K CA -0.515 55.439 56.287 -0.555 0.000 0.795 291 K CB 1.134 33.340 32.500 -0.490 0.000 1.159 291 K HN 0.677 nan 8.250 nan 0.000 0.424 309 Q N 2.155 121.944 119.800 -0.019 0.000 2.309 309 Q HA 0.597 4.937 4.340 0.000 0.000 0.270 309 Q C -1.294 174.703 176.000 -0.004 0.000 1.023 309 Q CA -0.899 54.894 55.803 -0.016 0.000 0.758 309 Q CB 1.822 30.543 28.738 -0.029 0.000 1.247 309 Q HN 0.816 nan 8.270 nan 0.000 0.455 310 I N 5.697 126.274 120.570 0.012 0.000 2.533 310 I HA -0.024 4.146 4.170 0.000 0.000 0.284 310 I C 0.771 176.919 176.117 0.053 0.000 1.109 310 I CA 0.427 61.746 61.300 0.030 0.000 1.412 310 I CB 0.566 38.584 38.000 0.028 0.000 1.396 310 I HN 0.907 nan 8.210 nan 0.000 0.543 311 L N 4.835 126.113 121.223 0.092 0.000 2.609 311 L HA 0.268 4.608 4.340 0.000 0.000 0.230 311 L C 0.664 177.607 176.870 0.122 0.000 1.064 311 L CA 0.263 55.167 54.840 0.106 0.000 0.873 311 L CB 0.268 42.408 42.059 0.135 0.000 1.139 311 L HN 0.554 nan 8.230 nan 0.000 0.490 312 K N -0.325 120.177 120.400 0.169 0.000 2.557 312 K HA 0.466 4.786 4.320 0.000 0.000 0.261 312 K C -1.541 175.148 176.600 0.148 0.000 0.932 312 K CA -0.298 56.095 56.287 0.177 0.000 0.829 312 K CB 2.478 35.141 32.500 0.271 0.000 1.358 312 K HN -0.273 nan 8.250 nan 0.000 0.430 313 T N 1.262 115.888 114.554 0.119 0.000 2.991 313 T HA 0.466 4.816 4.350 0.000 0.000 0.303 313 T C -0.757 174.042 174.700 0.166 0.000 1.015 313 T CA -0.724 61.434 62.100 0.096 0.000 1.007 313 T CB 1.617 70.557 68.868 0.121 0.000 1.034 313 T HN 0.685 nan 8.240 nan 0.000 0.446 314 A N 2.071 124.997 122.820 0.176 0.000 2.507 314 A HA 0.740 5.060 4.320 0.000 0.000 0.235 314 A C 0.969 178.713 177.584 0.266 0.000 1.070 314 A CA 0.728 52.913 52.037 0.248 0.000 0.768 314 A CB -0.399 18.788 19.000 0.313 0.000 1.011 314 A HN 1.601 nan 8.150 nan 0.000 0.502 315 G N -1.043 107.835 108.800 0.130 0.000 2.359 315 G HA2 0.343 4.303 3.960 0.000 0.000 0.293 315 G HA3 0.343 4.303 3.960 0.000 0.000 0.293 315 G C 0.217 175.141 174.900 0.039 0.000 1.300 315 G CA -0.126 45.006 45.100 0.053 0.000 0.888 315 G HN 1.105 nan 8.290 nan 0.000 0.541 316 V N 0.278 120.202 119.914 0.017 0.000 2.469 316 V HA -0.166 3.954 4.120 0.000 0.000 0.251 316 V C 2.431 178.541 176.094 0.026 0.000 1.064 316 V CA 2.546 64.856 62.300 0.017 0.000 1.066 316 V CB -0.747 31.079 31.823 0.006 0.000 0.667 316 V HN 0.660 nan 8.190 nan 0.000 0.461 317 N N -1.214 117.506 118.700 0.032 0.000 2.376 317 N HA -0.035 4.705 4.740 0.000 0.000 0.177 317 N C 0.257 175.795 175.510 0.046 0.000 1.024 317 N CA 0.744 53.816 53.050 0.036 0.000 0.893 317 N CB 0.324 38.833 38.487 0.036 0.000 0.980 317 N HN 0.330 nan 8.380 nan 0.000 0.439 318 T N 0.739 115.329 114.554 0.059 0.000 3.077 318 T HA 0.114 4.464 4.350 0.000 0.000 0.359 318 T C -0.291 174.456 174.700 0.077 0.000 1.108 318 T CA -0.609 61.535 62.100 0.072 0.000 1.170 318 T CB 1.028 69.949 68.868 0.089 0.000 1.045 318 T HN 0.103 nan 8.240 nan 0.000 0.505 319 T N 0.220 114.812 114.554 0.064 0.000 2.860 319 T HA 0.172 4.522 4.350 0.000 0.000 0.299 319 T C 1.092 175.834 174.700 0.070 0.000 1.045 319 T CA -0.561 61.575 62.100 0.060 0.000 1.071 319 T CB 0.744 69.639 68.868 0.045 0.000 0.985 319 T HN 0.249 nan 8.240 nan 0.000 0.537 320 D N 0.862 121.301 120.400 0.064 0.000 2.315 320 D HA -0.106 4.534 4.640 0.000 0.000 0.211 320 D C 1.861 178.201 176.300 0.067 0.000 0.977 320 D CA 1.063 55.103 54.000 0.066 0.000 0.894 320 D CB -0.003 40.826 40.800 0.049 0.000 0.910 320 D HN 0.688 nan 8.370 nan 0.000 0.490 321 K N 0.701 121.137 120.400 0.060 0.000 2.020 321 K HA -0.191 4.129 4.320 0.000 0.000 0.212 321 K C 1.851 178.495 176.600 0.072 0.000 1.050 321 K CA 1.409 57.731 56.287 0.059 0.000 0.929 321 K CB -0.203 32.327 32.500 0.050 0.000 0.714 321 K HN 0.386 nan 8.250 nan 0.000 0.443 322 E N -0.009 120.239 120.200 0.080 0.000 2.474 322 E HA 0.051 4.401 4.350 0.000 0.000 0.195 322 E C 1.466 178.134 176.600 0.113 0.000 1.039 322 E CA 0.018 56.472 56.400 0.091 0.000 0.881 322 E CB 0.176 29.928 29.700 0.087 0.000 0.970 322 E HN 0.110 nan 8.360 nan 0.000 0.486 323 M N 0.919 120.601 119.600 0.136 0.000 2.492 323 M HA 0.034 4.514 4.480 0.000 0.000 0.262 323 M C 1.299 177.792 176.300 0.320 0.000 1.090 323 M CA 0.994 56.423 55.300 0.215 0.000 1.110 323 M CB -0.326 32.364 32.600 0.151 0.000 1.407 323 M HN 0.170 nan 8.290 nan 0.000 0.470 324 E N -0.366 119.962 120.200 0.214 0.000 2.511 324 E HA 0.042 4.392 4.350 0.000 0.000 0.196 324 E C -0.042 176.713 176.600 0.259 0.000 1.066 324 E CA 0.032 56.574 56.400 0.237 0.000 0.871 324 E CB 0.637 30.420 29.700 0.138 0.000 0.863 324 E HN 0.072 nan 8.360 nan 0.000 0.520 325 V N 1.360 121.347 119.914 0.121 0.000 2.668 325 V HA 0.294 4.414 4.120 0.000 0.000 0.304 325 V C -1.720 174.049 176.094 -0.541 0.000 1.071 325 V CA -0.984 61.212 62.300 -0.173 0.000 0.894 325 V CB 1.762 33.448 31.823 -0.228 0.000 1.008 325 V HN 0.012 nan 8.190 nan 0.000 0.425 326 L N 7.285 127.969 121.223 -0.899 0.000 2.272 326 L HA 0.644 4.984 4.340 0.000 0.000 0.289 326 L C -0.554 175.905 176.870 -0.686 0.000 1.032 326 L CA 0.190 54.431 54.840 -0.999 0.000 0.810 326 L CB 1.001 42.081 42.059 -1.631 0.000 1.205 326 L HN 0.666 nan 8.230 nan 0.000 0.422 327 H N 6.812 125.733 119.070 -0.249 0.000 2.519 327 H HA 0.396 4.953 4.556 0.000 0.000 0.316 327 H C -0.862 174.389 175.328 -0.128 0.000 1.065 327 H CA -0.398 55.549 56.048 -0.167 0.000 1.264 327 H CB 1.535 31.227 29.762 -0.116 0.000 1.413 327 H HN 0.553 nan 8.280 nan 0.000 0.465 328 L N 3.404 124.619 121.223 -0.013 0.000 2.301 328 L HA 0.387 4.727 4.340 0.000 0.000 0.278 328 L C 0.944 177.809 176.870 -0.008 0.000 1.022 328 L CA -0.670 54.162 54.840 -0.012 0.000 0.854 328 L CB 0.752 42.786 42.059 -0.041 0.000 1.226 328 L HN 0.584 nan 8.230 nan 0.000 0.429 329 R N 2.465 122.967 120.500 0.003 0.000 2.390 329 R HA 0.187 4.527 4.340 0.000 0.000 0.291 329 R C 0.685 176.977 176.300 -0.014 0.000 1.070 329 R CA -0.378 55.714 56.100 -0.014 0.000 1.014 329 R CB 0.206 30.496 30.300 -0.018 0.000 1.007 329 R HN 0.828 nan 8.270 nan 0.000 0.466 330 N N 1.359 120.044 118.700 -0.025 0.000 2.637 330 N HA -0.153 4.587 4.740 0.000 0.000 0.287 330 N C 0.275 175.772 175.510 -0.021 0.000 1.130 330 N CA 0.932 53.965 53.050 -0.028 0.000 0.764 330 N CB -0.843 37.627 38.487 -0.029 0.000 0.935 330 N HN 1.006 nan 8.380 nan 0.000 0.558 331 V N 0.715 120.618 119.914 -0.017 0.000 3.376 331 V HA 0.642 4.762 4.120 0.000 0.000 0.303 331 V C 0.844 176.922 176.094 -0.026 0.000 1.100 331 V CA 0.293 62.595 62.300 0.004 0.000 1.126 331 V CB 1.593 33.432 31.823 0.027 0.000 1.085 331 V HN 0.671 nan 8.190 nan 0.000 0.480 332 S N 0.931 116.632 115.700 0.002 0.000 2.651 332 S HA 0.552 5.022 4.470 0.000 0.000 0.279 332 S C 0.168 174.813 174.600 0.074 0.000 1.148 332 S CA -0.664 57.499 58.200 -0.062 0.000 0.837 332 S CB 1.113 64.293 63.200 -0.034 0.000 1.138 332 S HN 0.616 nan 8.310 nan 0.000 0.478 333 F N 1.157 121.142 119.950 0.058 0.000 2.287 333 F HA -0.151 4.376 4.527 0.000 0.000 0.301 333 F C 2.370 178.216 175.800 0.077 0.000 1.069 333 F CA 1.431 59.471 58.000 0.067 0.000 1.372 333 F CB -0.190 38.842 39.000 0.053 0.000 1.056 333 F HN 0.702 nan 8.300 nan 0.000 0.523 334 E N 0.351 120.693 120.200 0.236 0.000 2.028 334 E HA -0.195 4.155 4.350 0.000 0.000 0.191 334 E C 1.525 178.223 176.600 0.162 0.000 0.988 334 E CA 1.302 57.800 56.400 0.163 0.000 0.799 334 E CB -0.276 29.490 29.700 0.111 0.000 0.755 334 E HN 0.362 nan 8.360 nan 0.000 0.447 335 D N 1.290 121.794 120.400 0.174 0.000 2.354 335 D HA -0.072 4.568 4.640 0.000 0.000 0.216 335 D C 0.517 177.004 176.300 0.313 0.000 0.970 335 D CA 0.673 54.813 54.000 0.233 0.000 0.905 335 D CB -0.284 40.642 40.800 0.209 0.000 0.903 335 D HN 0.117 nan 8.370 nan 0.000 0.508 336 A N 0.367 123.350 122.820 0.272 0.000 2.498 336 A HA 0.481 4.801 4.320 0.000 0.000 0.239 336 A C 1.057 178.800 177.584 0.265 0.000 1.068 336 A CA 0.826 53.042 52.037 0.298 0.000 0.766 336 A CB 0.345 19.506 19.000 0.268 0.000 1.003 336 A HN 0.328 nan 8.150 nan 0.000 0.497 337 G N 0.414 109.405 108.800 0.319 0.000 2.350 337 G HA2 0.320 4.280 3.960 0.000 0.000 0.282 337 G HA3 0.320 4.280 3.960 0.000 0.000 0.282 337 G C -0.941 173.874 174.900 -0.142 0.000 1.314 337 G CA -0.218 44.965 45.100 0.138 0.000 0.915 337 G HN 0.998 nan 8.290 nan 0.000 0.499 338 E N -0.215 119.622 120.200 -0.606 0.000 2.146 338 E HA 0.610 4.960 4.350 0.000 0.000 0.282 338 E C -1.166 174.914 176.600 -0.868 0.000 0.989 338 E CA -0.614 55.189 56.400 -0.995 0.000 0.799 338 E CB 0.674 29.528 29.700 -1.410 0.000 1.088 338 E HN 0.384 nan 8.360 nan 0.000 0.397 339 Y N 1.886 121.767 120.300 -0.698 0.000 2.420 339 Y HA 0.405 4.955 4.550 0.000 0.000 0.334 339 Y C 0.159 175.764 175.900 -0.491 0.000 1.094 339 Y CA -0.644 57.102 58.100 -0.591 0.000 1.126 339 Y CB 2.422 40.462 38.460 -0.699 0.000 1.217 339 Y HN 0.346 nan 8.280 nan 0.000 0.462 340 T N 1.492 115.900 114.554 -0.244 0.000 2.886 340 T HA 0.278 4.628 4.350 0.000 0.000 0.292 340 T C -1.450 173.083 174.700 -0.279 0.000 1.012 340 T CA -0.599 61.380 62.100 -0.202 0.000 0.982 340 T CB 1.122 69.871 68.868 -0.199 0.000 1.018 340 T HN 0.771 nan 8.240 nan 0.000 0.451 341 c N 5.390 123.715 118.600 -0.458 0.000 2.255 341 c HA 0.808 5.378 4.570 0.000 0.000 0.326 341 c C -0.481 173.339 174.090 -0.449 0.000 1.258 341 c CA -0.724 55.057 56.329 -0.913 0.000 1.676 341 c CB -1.588 40.278 42.510 -1.074 0.000 2.314 341 c HN 0.805 nan 8.230 nan 0.000 0.509 342 L N 6.773 127.750 121.223 -0.411 0.000 2.313 342 L HA 0.850 5.190 4.340 0.000 0.000 0.283 342 L C -0.157 176.553 176.870 -0.265 0.000 1.013 342 L CA -0.008 54.697 54.840 -0.225 0.000 0.816 342 L CB 1.377 43.327 42.059 -0.181 0.000 1.236 342 L HN 0.871 nan 8.230 nan 0.000 0.419 343 A N 3.325 126.032 122.820 -0.188 0.000 2.398 343 A HA 0.938 5.258 4.320 0.000 0.000 0.301 343 A C -0.492 177.040 177.584 -0.087 0.000 1.041 343 A CA 0.082 52.018 52.037 -0.168 0.000 0.711 343 A CB 1.488 20.385 19.000 -0.172 0.000 1.240 343 A HN 1.020 nan 8.150 nan 0.000 0.420 344 G N 1.369 110.137 108.800 -0.053 0.000 2.696 344 G HA2 0.589 4.549 3.960 0.000 0.000 0.295 344 G HA3 0.589 4.549 3.960 0.000 0.000 0.295 344 G C -1.085 173.825 174.900 0.016 0.000 1.398 344 G CA -0.580 44.514 45.100 -0.009 0.000 0.920 344 G HN 1.072 nan 8.290 nan 0.000 0.492 345 N N -1.831 116.876 118.700 0.011 0.000 3.100 345 N HA 0.391 5.131 4.740 0.000 0.000 0.344 345 N C 1.246 176.759 175.510 0.005 0.000 1.413 345 N CA -0.059 52.994 53.050 0.005 0.000 0.752 345 N CB 0.623 39.101 38.487 -0.016 0.000 1.519 345 N HN 0.430 nan 8.380 nan 0.000 0.620 346 S N -1.288 114.408 115.700 -0.006 0.000 2.603 346 S HA 0.112 4.582 4.470 0.000 0.000 0.229 346 S C 1.346 175.945 174.600 -0.001 0.000 0.972 346 S CA 0.201 58.398 58.200 -0.005 0.000 0.935 346 S CB -0.778 62.414 63.200 -0.014 0.000 0.769 346 S HN 0.540 nan 8.310 nan 0.000 0.536 347 I N 0.665 121.238 120.570 0.004 0.000 3.526 347 I HA 0.358 4.528 4.170 0.000 0.000 0.294 347 I C 1.356 177.488 176.117 0.025 0.000 1.229 347 I CA 0.408 61.717 61.300 0.014 0.000 1.408 347 I CB 0.389 38.402 38.000 0.020 0.000 1.127 347 I HN 0.507 nan 8.210 nan 0.000 0.439 348 G N 0.471 109.287 108.800 0.027 0.000 2.430 348 G HA2 0.491 4.451 3.960 0.000 0.000 0.300 348 G HA3 0.491 4.451 3.960 0.000 0.000 0.300 348 G C -2.335 172.582 174.900 0.027 0.000 1.330 348 G CA -0.464 44.654 45.100 0.030 0.000 0.813 348 G HN -0.156 nan 8.290 nan 0.000 0.487 349 L N 0.131 121.373 121.223 0.033 0.000 2.362 349 L HA 0.886 5.226 4.340 0.000 0.000 0.271 349 L C -0.122 176.785 176.870 0.062 0.000 1.002 349 L CA -0.463 54.398 54.840 0.034 0.000 0.818 349 L CB 2.260 44.336 42.059 0.028 0.000 1.298 349 L HN 0.612 nan 8.230 nan 0.000 0.420 350 S N 2.396 118.125 115.700 0.048 0.000 2.541 350 S HA 0.818 5.288 4.470 0.000 0.000 0.280 350 S C -1.686 172.937 174.600 0.037 0.000 1.112 350 S CA -0.584 57.631 58.200 0.025 0.000 0.925 350 S CB 1.546 64.707 63.200 -0.064 0.000 1.067 350 S HN 0.783 nan 8.310 nan 0.000 0.479 351 H N 0.510 119.530 119.070 -0.083 0.000 3.046 351 H HA 0.488 5.044 4.556 0.000 0.000 0.363 351 H C -1.840 173.535 175.328 0.077 0.000 1.203 351 H CA -0.619 55.372 56.048 -0.095 0.000 1.169 351 H CB 0.791 30.511 29.762 -0.069 0.000 1.851 351 H HN 0.703 nan 8.280 nan 0.000 0.546 352 H N 1.196 120.200 119.070 -0.110 0.000 2.589 352 H HA 0.446 5.002 4.556 0.000 0.000 0.351 352 H C -0.440 174.863 175.328 -0.043 0.000 1.074 352 H CA -0.831 55.157 56.048 -0.099 0.000 1.203 352 H CB 2.171 31.890 29.762 -0.071 0.000 1.558 352 H HN 0.592 nan 8.280 nan 0.000 0.522 353 S N 1.082 116.840 115.700 0.097 0.000 2.745 353 S HA 0.875 5.345 4.470 0.000 0.000 0.292 353 S C -0.534 174.083 174.600 0.028 0.000 1.127 353 S CA -0.587 57.620 58.200 0.010 0.000 1.007 353 S CB 1.813 65.013 63.200 -0.000 0.000 1.165 353 S HN 0.782 nan 8.310 nan 0.000 0.544 354 A N 0.262 123.051 122.820 -0.051 0.000 2.590 354 A HA 0.522 4.842 4.320 0.000 0.000 0.296 354 A C -2.251 175.363 177.584 0.051 0.000 1.050 354 A CA -0.648 51.452 52.037 0.104 0.000 0.697 354 A CB 0.725 19.823 19.000 0.164 0.000 1.277 354 A HN 0.677 nan 8.150 nan 0.000 0.411 355 W N 2.395 123.807 121.300 0.185 0.000 2.520 355 W HA 0.520 5.180 4.660 0.000 0.000 0.323 355 W C -0.826 175.869 176.519 0.294 0.000 1.062 355 W CA -0.500 56.969 57.345 0.207 0.000 1.215 355 W CB 1.794 31.341 29.460 0.145 0.000 1.340 355 W HN 0.663 nan 8.180 nan 0.000 0.516 356 L N 4.789 126.327 121.223 0.526 0.000 2.287 356 L HA 0.420 4.760 4.340 0.000 0.000 0.287 356 L C -0.403 176.704 176.870 0.396 0.000 1.022 356 L CA 0.185 55.305 54.840 0.466 0.000 0.814 356 L CB 1.377 43.710 42.059 0.457 0.000 1.217 356 L HN 0.249 nan 8.230 nan 0.000 0.420 357 T N 4.367 119.094 114.554 0.288 0.000 2.770 357 T HA 0.457 4.807 4.350 0.000 0.000 0.283 357 T C -0.253 174.559 174.700 0.188 0.000 0.988 357 T CA -0.348 61.886 62.100 0.224 0.000 0.957 357 T CB 1.781 70.746 68.868 0.161 0.000 0.930 357 T HN 0.322 nan 8.240 nan 0.000 0.443 358 V N 5.497 125.541 119.914 0.217 0.000 2.417 358 V HA 0.538 4.658 4.120 0.000 0.000 0.291 358 V C -0.055 176.231 176.094 0.321 0.000 1.024 358 V CA -0.798 61.656 62.300 0.256 0.000 0.861 358 V CB 1.100 33.121 31.823 0.329 0.000 0.985 358 V HN 0.727 nan 8.190 nan 0.000 0.436 359 L N 0.000 121.384 121.223 0.269 0.000 2.949 359 L HA 0.000 4.340 4.340 0.000 0.000 0.249 359 L CA 0.000 55.006 54.840 0.276 0.000 0.813 359 L CB 0.000 42.142 42.059 0.138 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502