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 1ksy_1_A DATA FIRST_RESID 159 DATA SEQUENCE ATVFKLGLFK SLFLCSFHDI TRLFKNDKTT NQQWVLAVFG LAEVFFEASF DATA SEQUENCE ELLKKQCSFL QMQKRSHEGG TCAVYLICFN TAKSRETVRN LMANMLNVRE DATA SEQUENCE ECLMLQPPKI RGLSAALFWF KSSLSPATLK HGALPEWIRA QTTLN 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 159 A HA 0.000 nan 4.320 nan 0.000 0.244 159 A C 0.000 177.634 177.584 0.083 0.000 1.274 159 A CA 0.000 52.094 52.037 0.095 0.000 0.836 159 A CB 0.000 19.053 19.000 0.088 0.000 0.831 160 T N 0.557 115.151 114.554 0.066 0.000 2.928 160 T HA 0.457 4.803 4.350 -0.007 0.000 0.284 160 T C 1.442 176.187 174.700 0.075 0.000 1.008 160 T CA 0.165 62.303 62.100 0.064 0.000 1.057 160 T CB 1.843 70.739 68.868 0.045 0.000 1.018 160 T HN 0.448 nan 8.240 nan 0.000 0.493 161 V N 1.611 121.575 119.914 0.082 0.000 2.236 161 V HA -0.245 3.871 4.120 -0.007 0.000 0.255 161 V C 1.981 178.119 176.094 0.073 0.000 1.068 161 V CA 2.221 64.568 62.300 0.078 0.000 1.044 161 V CB -0.855 31.014 31.823 0.077 0.000 0.653 161 V HN 0.875 nan 8.190 nan 0.000 0.448 162 F N 0.892 120.800 119.950 -0.069 0.000 2.024 162 F HA -0.339 4.183 4.527 -0.007 0.000 0.296 162 F C 2.494 178.166 175.800 -0.215 0.000 1.137 162 F CA 2.598 60.522 58.000 -0.126 0.000 1.200 162 F CB -0.539 38.367 39.000 -0.158 0.000 0.954 162 F HN 0.064 nan 8.300 nan 0.000 0.497 163 K N 0.156 120.554 120.400 -0.004 0.000 2.049 163 K HA -0.270 4.046 4.320 -0.007 0.000 0.219 163 K C 2.025 178.609 176.600 -0.026 0.000 1.056 163 K CA 2.499 58.584 56.287 -0.337 0.000 0.946 163 K CB -0.877 31.574 32.500 -0.081 0.000 0.723 163 K HN 0.385 nan 8.250 nan 0.000 0.453 164 L N -0.015 121.218 121.223 0.017 0.000 1.961 164 L HA -0.151 4.185 4.340 -0.007 0.000 0.210 164 L C 2.714 179.647 176.870 0.106 0.000 1.072 164 L CA 1.643 56.519 54.840 0.060 0.000 0.749 164 L CB -1.384 40.693 42.059 0.030 0.000 0.889 164 L HN 0.432 nan 8.230 nan 0.000 0.432 165 G N 0.458 109.269 108.800 0.017 0.000 2.547 165 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.221 165 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.221 165 G C 1.597 176.474 174.900 -0.038 0.000 1.140 165 G CA 1.388 46.479 45.100 -0.014 0.000 0.760 165 G HN 0.253 nan 8.290 nan 0.000 0.583 166 L N -0.653 120.482 121.223 -0.147 0.000 2.072 166 L HA 0.197 4.533 4.340 -0.007 0.000 0.205 166 L C 2.431 179.353 176.870 0.086 0.000 1.079 166 L CA 1.589 56.344 54.840 -0.141 0.000 0.752 166 L CB -0.721 41.111 42.059 -0.378 0.000 0.906 166 L HN 0.214 nan 8.230 nan 0.000 0.436 167 F N 0.919 120.942 119.950 0.122 0.000 2.026 167 F HA -0.271 4.251 4.527 -0.008 0.000 0.296 167 F C 2.638 178.564 175.800 0.210 0.000 1.133 167 F CA 2.485 60.651 58.000 0.276 0.000 1.188 167 F CB -0.527 38.643 39.000 0.284 0.000 0.968 167 F HN 0.123 nan 8.300 nan 0.000 0.476 168 K N -0.181 120.539 120.400 0.534 0.000 2.074 168 K HA -0.251 4.065 4.320 -0.007 0.000 0.209 168 K C 2.474 179.146 176.600 0.119 0.000 1.048 168 K CA 1.672 58.163 56.287 0.339 0.000 0.926 168 K CB -0.610 32.036 32.500 0.242 0.000 0.713 168 K HN 0.369 nan 8.250 nan 0.000 0.444 169 S N 0.241 115.976 115.700 0.059 0.000 2.383 169 S HA -0.096 4.370 4.470 -0.007 0.000 0.229 169 S C 1.804 176.330 174.600 -0.124 0.000 1.030 169 S CA 1.169 59.363 58.200 -0.009 0.000 1.002 169 S CB -0.100 63.110 63.200 0.015 0.000 0.829 169 S HN 0.370 nan 8.310 nan 0.000 0.467 170 L N -1.305 119.760 121.223 -0.263 0.000 2.253 170 L HA 0.249 4.585 4.340 -0.007 0.000 0.205 170 L C 1.443 177.955 176.870 -0.596 0.000 1.078 170 L CA 0.661 55.190 54.840 -0.519 0.000 0.805 170 L CB -0.262 41.347 42.059 -0.750 0.000 0.963 170 L HN 0.277 nan 8.230 nan 0.000 0.459 171 F N -0.185 119.595 119.950 -0.284 0.000 2.727 171 F HA 0.271 4.794 4.527 -0.006 0.000 0.302 171 F C 0.835 176.625 175.800 -0.017 0.000 1.097 171 F CA -0.412 57.481 58.000 -0.179 0.000 1.330 171 F CB -0.054 38.700 39.000 -0.411 0.000 1.084 171 F HN -0.152 nan 8.300 nan 0.000 0.578 172 L N 0.291 121.569 121.223 0.092 0.000 3.660 172 L HA -0.286 4.050 4.340 -0.007 0.000 0.440 172 L C -0.426 176.523 176.870 0.132 0.000 1.262 172 L CA 0.252 55.152 54.840 0.100 0.000 0.837 172 L CB -2.614 39.492 42.059 0.079 0.000 1.689 172 L HN 0.463 nan 8.230 nan 0.000 0.890 173 C N -2.857 116.542 119.300 0.164 0.000 3.213 173 C HA 0.450 4.905 4.460 -0.007 0.000 0.424 173 C C 0.337 175.451 174.990 0.207 0.000 0.995 173 C CA -0.472 58.620 59.018 0.123 0.000 1.109 173 C CB 1.072 28.822 27.740 0.017 0.000 1.526 173 C HN 0.486 nan 8.230 nan 0.000 0.616 174 S N 1.608 117.383 115.700 0.125 0.000 2.537 174 S HA 0.309 4.775 4.470 -0.007 0.000 0.286 174 S C 0.725 175.304 174.600 -0.035 0.000 1.299 174 S CA -0.024 58.242 58.200 0.111 0.000 1.067 174 S CB 0.016 63.288 63.200 0.120 0.000 0.864 174 S HN 1.354 nan 8.310 nan 0.000 0.494 175 F N 5.582 125.266 119.950 -0.444 0.000 2.236 175 F HA -0.178 4.346 4.527 -0.005 0.000 0.302 175 F C 2.017 177.525 175.800 -0.488 0.000 1.073 175 F CA 2.108 59.602 58.000 -0.844 0.000 1.336 175 F CB -0.322 38.031 39.000 -1.078 0.000 1.040 175 F HN 0.811 nan 8.300 nan 0.000 0.507 176 H N -0.432 118.502 119.070 -0.226 0.000 2.389 176 H HA -0.098 4.453 4.556 -0.008 0.000 0.299 176 H C 1.503 176.688 175.328 -0.238 0.000 1.081 176 H CA 1.474 57.380 56.048 -0.236 0.000 1.345 176 H CB -0.661 29.047 29.762 -0.091 0.000 1.393 176 H HN 0.293 nan 8.280 nan 0.000 0.520 177 D N 1.035 121.390 120.400 -0.076 0.000 2.403 177 D HA -0.058 4.577 4.640 -0.007 0.000 0.227 177 D C 1.616 177.816 176.300 -0.167 0.000 0.995 177 D CA 0.646 54.589 54.000 -0.096 0.000 0.928 177 D CB -0.013 40.742 40.800 -0.076 0.000 0.887 177 D HN 0.639 nan 8.370 nan 0.000 0.529 178 I N -3.283 117.127 120.570 -0.266 0.000 4.390 178 I HA 0.169 4.334 4.170 -0.007 0.000 0.334 178 I C -0.339 175.684 176.117 -0.157 0.000 1.379 178 I CA -0.412 60.758 61.300 -0.216 0.000 1.197 178 I CB 0.877 38.617 38.000 -0.433 0.000 1.396 178 I HN -0.252 nan 8.210 nan 0.000 0.511 179 T N -0.508 113.876 114.554 -0.283 0.000 2.956 179 T HA 0.605 4.950 4.350 -0.007 0.000 0.312 179 T C -0.389 174.173 174.700 -0.231 0.000 1.151 179 T CA -0.820 61.092 62.100 -0.313 0.000 1.024 179 T CB 2.432 70.959 68.868 -0.568 0.000 1.140 179 T HN 0.489 nan 8.240 nan 0.000 0.473 180 R N 2.207 122.560 120.500 -0.245 0.000 2.596 180 R HA 0.774 5.110 4.340 -0.007 0.000 0.267 180 R C -0.480 175.735 176.300 -0.141 0.000 1.026 180 R CA -1.120 54.877 56.100 -0.170 0.000 1.087 180 R CB 0.920 31.114 30.300 -0.177 0.000 1.132 180 R HN 0.627 nan 8.270 nan 0.000 0.531 181 L N 1.155 122.370 121.223 -0.013 0.000 2.395 181 L HA 0.367 4.703 4.340 -0.007 0.000 0.269 181 L C -0.970 176.090 176.870 0.317 0.000 1.133 181 L CA -0.501 54.394 54.840 0.091 0.000 0.812 181 L CB 0.661 42.772 42.059 0.086 0.000 1.125 181 L HN 0.596 nan 8.230 nan 0.000 0.452 182 F N 2.584 122.526 119.950 -0.013 0.000 2.959 182 F HA 0.246 4.769 4.527 -0.008 0.000 0.379 182 F C 0.591 176.425 175.800 0.056 0.000 1.215 182 F CA -1.278 56.723 58.000 0.001 0.000 1.190 182 F CB 0.982 39.971 39.000 -0.019 0.000 1.574 182 F HN 0.387 nan 8.300 nan 0.000 0.575 183 K N -0.331 120.154 120.400 0.141 0.000 2.555 183 K HA 0.008 4.323 4.320 -0.007 0.000 0.193 183 K C 0.441 177.085 176.600 0.074 0.000 1.032 183 K CA 0.347 56.694 56.287 0.100 0.000 1.004 183 K CB 0.383 32.917 32.500 0.057 0.000 0.804 183 K HN 0.197 nan 8.250 nan 0.000 0.496 184 N N 1.691 120.421 118.700 0.049 0.000 2.442 184 N HA 0.038 4.774 4.740 -0.007 0.000 0.274 184 N C -0.532 175.034 175.510 0.094 0.000 1.002 184 N CA -0.238 52.832 53.050 0.033 0.000 0.910 184 N CB 1.477 39.942 38.487 -0.036 0.000 1.244 184 N HN -0.022 nan 8.380 nan 0.000 0.492 185 D N 1.947 122.412 120.400 0.109 0.000 2.384 185 D HA -0.090 4.546 4.640 -0.007 0.000 0.222 185 D C 0.804 177.170 176.300 0.111 0.000 0.976 185 D CA 0.791 54.872 54.000 0.136 0.000 0.915 185 D CB 0.668 41.518 40.800 0.085 0.000 0.896 185 D HN 0.459 nan 8.370 nan 0.000 0.523 186 K N 0.334 120.775 120.400 0.068 0.000 2.323 186 K HA 0.047 4.363 4.320 -0.007 0.000 0.197 186 K C 0.541 177.173 176.600 0.053 0.000 1.043 186 K CA 0.130 56.444 56.287 0.045 0.000 0.997 186 K CB 0.041 32.549 32.500 0.012 0.000 0.807 186 K HN 0.009 nan 8.250 nan 0.000 0.497 187 T N 3.303 117.871 114.554 0.024 0.000 2.792 187 T HA -0.009 4.337 4.350 -0.007 0.000 0.286 187 T C 0.589 175.388 174.700 0.166 0.000 0.970 187 T CA 0.396 62.456 62.100 -0.066 0.000 1.187 187 T CB 0.300 68.882 68.868 -0.478 0.000 0.915 187 T HN 0.316 nan 8.240 nan 0.000 0.529 188 T N 1.984 116.626 114.554 0.146 0.000 2.904 188 T HA 0.593 4.938 4.350 -0.007 0.000 0.290 188 T C -0.163 174.748 174.700 0.352 0.000 1.018 188 T CA -0.887 61.371 62.100 0.264 0.000 1.075 188 T CB 1.090 70.048 68.868 0.149 0.000 0.986 188 T HN 0.619 nan 8.240 nan 0.000 0.523 189 N N 0.068 119.046 118.700 0.463 0.000 3.521 189 N HA 0.161 4.897 4.740 -0.007 0.000 0.228 189 N C 0.128 175.918 175.510 0.466 0.000 1.328 189 N CA -0.553 52.716 53.050 0.365 0.000 0.907 189 N CB 1.199 39.813 38.487 0.212 0.000 1.487 189 N HN 0.684 nan 8.380 nan 0.000 0.503 190 Q N 0.132 120.102 119.800 0.284 0.000 2.165 190 Q HA 0.166 4.502 4.340 -0.007 0.000 0.197 190 Q C -0.283 175.932 176.000 0.358 0.000 0.952 190 Q CA 0.775 56.789 55.803 0.351 0.000 0.848 190 Q CB 0.243 29.108 28.738 0.212 0.000 0.931 190 Q HN 0.524 nan 8.270 nan 0.000 0.470 191 Q N -0.097 119.757 119.800 0.092 0.000 2.279 191 Q HA 0.210 4.546 4.340 -0.007 0.000 0.256 191 Q C -1.507 174.375 176.000 -0.197 0.000 0.937 191 Q CA -0.023 55.773 55.803 -0.012 0.000 0.933 191 Q CB 0.803 29.479 28.738 -0.104 0.000 1.189 191 Q HN 0.103 nan 8.270 nan 0.000 0.417 192 W N 1.384 122.657 121.300 -0.045 0.000 3.022 192 W HA 0.482 5.139 4.660 -0.004 0.000 0.335 192 W C -1.149 175.379 176.519 0.015 0.000 1.133 192 W CA -0.610 56.730 57.345 -0.009 0.000 1.219 192 W CB 1.421 30.943 29.460 0.104 0.000 1.409 192 W HN 0.225 nan 8.180 nan 0.000 0.507 193 V N 4.654 124.747 119.914 0.298 0.000 2.398 193 V HA 0.480 4.596 4.120 -0.007 0.000 0.286 193 V C -0.862 175.503 176.094 0.452 0.000 1.026 193 V CA -0.865 61.642 62.300 0.346 0.000 0.868 193 V CB 1.142 33.148 31.823 0.304 0.000 0.982 193 V HN 0.351 nan 8.190 nan 0.000 0.443 194 L N 5.440 126.926 121.223 0.439 0.000 2.362 194 L HA 0.930 5.266 4.340 -0.007 0.000 0.275 194 L C -0.081 176.987 176.870 0.330 0.000 0.998 194 L CA -0.438 54.603 54.840 0.335 0.000 0.820 194 L CB 1.600 43.742 42.059 0.138 0.000 1.270 194 L HN 0.678 nan 8.230 nan 0.000 0.415 195 A N 5.265 128.150 122.820 0.109 0.000 2.287 195 A HA 0.800 5.115 4.320 -0.007 0.000 0.317 195 A C -1.163 176.214 177.584 -0.345 0.000 1.220 195 A CA -0.489 51.484 52.037 -0.106 0.000 0.835 195 A CB 1.042 19.775 19.000 -0.444 0.000 1.180 195 A HN 0.583 nan 8.150 nan 0.000 0.500 196 V N 1.542 121.234 119.914 -0.371 0.000 2.864 196 V HA 0.727 4.843 4.120 -0.007 0.000 0.314 196 V C -1.017 174.717 176.094 -0.601 0.000 1.073 196 V CA -0.571 61.519 62.300 -0.349 0.000 0.956 196 V CB 1.547 33.371 31.823 0.001 0.000 1.023 196 V HN 0.718 nan 8.190 nan 0.000 0.435 197 F N 0.592 120.623 119.950 0.135 0.000 2.556 197 F HA 0.723 5.246 4.527 -0.007 0.000 0.314 197 F C 0.895 176.755 175.800 0.100 0.000 1.106 197 F CA -0.192 57.889 58.000 0.136 0.000 0.911 197 F CB 1.944 41.040 39.000 0.160 0.000 1.190 197 F HN 0.788 nan 8.300 nan 0.000 0.448 198 G N 1.866 110.835 108.800 0.282 0.000 2.160 198 G HA2 -0.273 3.682 3.960 -0.007 0.000 0.251 198 G HA3 -0.273 3.682 3.960 -0.007 0.000 0.251 198 G C -0.458 174.524 174.900 0.136 0.000 1.008 198 G CA -0.225 44.981 45.100 0.178 0.000 0.724 198 G HN 0.676 nan 8.290 nan 0.000 0.514 199 L N 1.141 122.448 121.223 0.139 0.000 2.410 199 L HA 0.703 5.039 4.340 -0.007 0.000 0.273 199 L C 0.821 177.798 176.870 0.179 0.000 1.152 199 L CA 0.085 55.018 54.840 0.156 0.000 0.855 199 L CB 0.620 42.797 42.059 0.197 0.000 1.129 199 L HN 0.826 nan 8.230 nan 0.000 0.463 200 A N 3.880 126.856 122.820 0.260 0.000 2.366 200 A HA 0.300 4.616 4.320 -0.007 0.000 0.272 200 A C 1.100 178.855 177.584 0.284 0.000 1.135 200 A CA -0.022 52.186 52.037 0.286 0.000 0.804 200 A CB 0.278 19.539 19.000 0.435 0.000 1.064 200 A HN 0.921 nan 8.150 nan 0.000 0.499 201 E N 2.851 123.156 120.200 0.174 0.000 2.095 201 E HA -0.238 4.107 4.350 -0.007 0.000 0.212 201 E C 1.618 178.338 176.600 0.201 0.000 1.044 201 E CA 2.472 58.968 56.400 0.160 0.000 0.857 201 E CB -0.499 29.251 29.700 0.084 0.000 0.764 201 E HN 0.674 nan 8.360 nan 0.000 0.462 202 V N -0.421 119.553 119.914 0.100 0.000 2.252 202 V HA -0.286 3.830 4.120 -0.007 0.000 0.249 202 V C 2.134 178.226 176.094 -0.002 0.000 1.056 202 V CA 2.528 64.818 62.300 -0.017 0.000 1.022 202 V CB -0.612 31.101 31.823 -0.185 0.000 0.641 202 V HN 0.419 nan 8.190 nan 0.000 0.445 203 F N -0.414 119.619 119.950 0.139 0.000 2.161 203 F HA -0.098 4.424 4.527 -0.007 0.000 0.300 203 F C 2.076 177.999 175.800 0.205 0.000 1.089 203 F CA 2.266 60.352 58.000 0.144 0.000 1.282 203 F CB -0.941 38.139 39.000 0.132 0.000 1.010 203 F HN 0.316 nan 8.300 nan 0.000 0.485 204 F N 1.384 121.503 119.950 0.283 0.000 2.046 204 F HA -0.226 4.296 4.527 -0.008 0.000 0.297 204 F C 2.326 178.238 175.800 0.188 0.000 1.123 204 F CA 1.987 60.131 58.000 0.240 0.000 1.199 204 F CB -0.756 38.338 39.000 0.158 0.000 0.972 204 F HN 0.000 nan 8.300 nan 0.000 0.474 205 E N 0.259 120.548 120.200 0.148 0.000 2.058 205 E HA -0.262 4.084 4.350 -0.007 0.000 0.194 205 E C 2.376 179.001 176.600 0.041 0.000 0.997 205 E CA 1.190 57.595 56.400 0.009 0.000 0.801 205 E CB -0.588 29.145 29.700 0.054 0.000 0.746 205 E HN 0.512 nan 8.360 nan 0.000 0.450 206 A N 1.725 124.586 122.820 0.069 0.000 1.841 206 A HA -0.285 4.031 4.320 -0.007 0.000 0.216 206 A C 2.408 180.050 177.584 0.096 0.000 1.199 206 A CA 2.634 54.714 52.037 0.070 0.000 0.621 206 A CB -1.128 17.902 19.000 0.050 0.000 0.835 206 A HN 0.374 nan 8.150 nan 0.000 0.445 207 S N -0.702 115.080 115.700 0.138 0.000 2.389 207 S HA -0.322 4.144 4.470 -0.007 0.000 0.231 207 S C 1.783 176.428 174.600 0.075 0.000 1.052 207 S CA 1.960 60.236 58.200 0.127 0.000 1.053 207 S CB -1.051 62.272 63.200 0.204 0.000 0.886 207 S HN 0.672 nan 8.310 nan 0.000 0.456 208 F N 3.348 123.229 119.950 -0.116 0.000 2.027 208 F HA -0.164 4.359 4.527 -0.008 0.000 0.297 208 F C 2.578 178.296 175.800 -0.135 0.000 1.129 208 F CA 2.375 60.270 58.000 -0.175 0.000 1.195 208 F CB -0.643 38.202 39.000 -0.259 0.000 0.960 208 F HN 0.101 nan 8.300 nan 0.000 0.485 209 E N 0.686 120.840 120.200 -0.076 0.000 2.097 209 E HA -0.243 4.103 4.350 -0.007 0.000 0.196 209 E C 2.505 178.982 176.600 -0.204 0.000 1.000 209 E CA 1.670 57.967 56.400 -0.172 0.000 0.804 209 E CB -0.906 28.800 29.700 0.009 0.000 0.740 209 E HN 0.509 nan 8.360 nan 0.000 0.454 210 L N 0.197 121.355 121.223 -0.109 0.000 2.141 210 L HA -0.130 4.206 4.340 -0.007 0.000 0.209 210 L C 2.521 179.326 176.870 -0.108 0.000 1.094 210 L CA 0.621 55.414 54.840 -0.079 0.000 0.763 210 L CB -0.250 41.799 42.059 -0.016 0.000 0.908 210 L HN 0.122 nan 8.230 nan 0.000 0.437 211 L N -0.724 120.406 121.223 -0.155 0.000 2.179 211 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 211 L C 2.548 179.252 176.870 -0.276 0.000 1.096 211 L CA 0.820 55.574 54.840 -0.143 0.000 0.779 211 L CB -0.313 41.672 42.059 -0.123 0.000 0.922 211 L HN 0.194 nan 8.230 nan 0.000 0.443 212 K N 0.453 120.552 120.400 -0.501 0.000 2.074 212 K HA -0.223 4.093 4.320 -0.007 0.000 0.209 212 K C 2.027 178.424 176.600 -0.338 0.000 1.048 212 K CA 1.392 57.265 56.287 -0.691 0.000 0.926 212 K CB -0.167 31.814 32.500 -0.865 0.000 0.713 212 K HN 0.313 nan 8.250 nan 0.000 0.444 213 K N 0.947 121.224 120.400 -0.204 0.000 2.074 213 K HA -0.216 4.099 4.320 -0.007 0.000 0.209 213 K C 1.608 178.187 176.600 -0.035 0.000 1.048 213 K CA 1.722 57.955 56.287 -0.090 0.000 0.926 213 K CB -0.108 32.355 32.500 -0.062 0.000 0.713 213 K HN 0.428 nan 8.250 nan 0.000 0.444 214 Q N -0.158 119.634 119.800 -0.014 0.000 2.302 214 Q HA 0.281 4.617 4.340 -0.007 0.000 0.332 214 Q C -0.814 175.259 176.000 0.121 0.000 0.913 214 Q CA -0.433 55.410 55.803 0.067 0.000 1.098 214 Q CB 0.392 29.188 28.738 0.097 0.000 1.236 214 Q HN 0.046 nan 8.270 nan 0.000 0.436 215 C N 0.167 119.489 119.300 0.036 0.000 2.994 215 C HA 0.447 4.903 4.460 -0.007 0.000 0.305 215 C C 1.388 176.435 174.990 0.095 0.000 1.251 215 C CA -0.142 58.894 59.018 0.030 0.000 1.478 215 C CB 2.349 30.021 27.740 -0.112 0.000 1.922 215 C HN 0.694 nan 8.230 nan 0.000 0.472 216 S N 0.500 116.275 115.700 0.125 0.000 2.456 216 S HA 0.269 4.735 4.470 -0.007 0.000 0.224 216 S C -0.112 174.644 174.600 0.260 0.000 1.035 216 S CA 0.477 58.778 58.200 0.168 0.000 0.940 216 S CB 0.154 63.439 63.200 0.142 0.000 0.799 216 S HN 0.757 nan 8.310 nan 0.000 0.508 217 F N 0.391 120.372 119.950 0.052 0.000 2.631 217 F HA 0.749 5.277 4.527 0.002 0.000 0.308 217 F C -2.073 173.733 175.800 0.010 0.000 1.097 217 F CA -1.583 56.446 58.000 0.048 0.000 0.952 217 F CB 2.058 41.050 39.000 -0.013 0.000 1.307 217 F HN 0.118 nan 8.300 nan 0.000 0.450 218 L N 4.441 125.022 121.223 -1.070 0.000 2.641 218 L HA 0.495 4.831 4.340 -0.007 0.000 0.261 218 L C -2.027 174.346 176.870 -0.828 0.000 0.926 218 L CA -0.003 54.362 54.840 -0.792 0.000 0.917 218 L CB 2.120 43.940 42.059 -0.398 0.000 1.361 218 L HN 0.767 nan 8.230 nan 0.000 0.417 219 Q N 4.791 124.229 119.800 -0.603 0.000 2.285 219 Q HA 0.755 5.091 4.340 -0.007 0.000 0.269 219 Q C -1.818 174.090 176.000 -0.153 0.000 1.030 219 Q CA -0.580 55.043 55.803 -0.300 0.000 0.788 219 Q CB 1.956 30.585 28.738 -0.183 0.000 1.266 219 Q HN 0.821 nan 8.270 nan 0.000 0.438 220 M N 2.455 121.982 119.600 -0.122 0.000 2.395 220 M HA 0.446 4.922 4.480 -0.007 0.000 0.307 220 M C -1.020 175.325 176.300 0.075 0.000 1.091 220 M CA -0.440 54.758 55.300 -0.169 0.000 0.919 220 M CB 2.617 34.956 32.600 -0.436 0.000 1.662 220 M HN 0.483 nan 8.290 nan 0.000 0.440 221 Q N 2.139 122.030 119.800 0.152 0.000 2.397 221 Q HA 0.603 4.939 4.340 -0.007 0.000 0.275 221 Q C -1.610 174.482 176.000 0.153 0.000 1.090 221 Q CA -0.838 55.078 55.803 0.189 0.000 0.809 221 Q CB 3.472 32.328 28.738 0.197 0.000 1.362 221 Q HN 0.617 nan 8.270 nan 0.000 0.431 222 K N 2.534 122.914 120.400 -0.033 0.000 2.513 222 K HA 0.547 4.863 4.320 -0.007 0.000 0.251 222 K C -1.401 175.073 176.600 -0.211 0.000 0.939 222 K CA -0.362 55.776 56.287 -0.249 0.000 0.793 222 K CB 1.560 33.528 32.500 -0.887 0.000 1.241 222 K HN 0.613 nan 8.250 nan 0.000 0.431 223 R N 0.919 121.266 120.500 -0.256 0.000 2.869 223 R HA 0.571 4.907 4.340 -0.007 0.000 0.263 223 R C -1.035 175.089 176.300 -0.293 0.000 1.066 223 R CA -0.909 54.985 56.100 -0.343 0.000 0.960 223 R CB 2.061 31.997 30.300 -0.605 0.000 1.221 223 R HN 0.919 nan 8.270 nan 0.000 0.474 224 S N -0.878 114.657 115.700 -0.275 0.000 2.669 224 S HA 0.477 4.942 4.470 -0.007 0.000 0.266 224 S C -1.382 173.150 174.600 -0.113 0.000 1.149 224 S CA -1.007 57.075 58.200 -0.197 0.000 0.842 224 S CB 1.673 64.831 63.200 -0.071 0.000 1.160 224 S HN 1.036 nan 8.310 nan 0.000 0.487 225 H N -1.587 117.448 119.070 -0.059 0.000 2.883 225 H HA 0.365 4.917 4.556 -0.006 0.000 0.266 225 H C -0.625 174.688 175.328 -0.024 0.000 1.446 225 H CA -0.540 55.479 56.048 -0.050 0.000 1.179 225 H CB 0.180 29.902 29.762 -0.066 0.000 1.806 225 H HN 0.661 nan 8.280 nan 0.000 0.467 226 E N 0.771 120.968 120.200 -0.005 0.000 2.401 226 E HA 0.036 4.382 4.350 -0.007 0.000 0.203 226 E C 0.610 177.123 176.600 -0.144 0.000 1.229 226 E CA 0.839 57.198 56.400 -0.069 0.000 1.000 226 E CB -0.408 29.243 29.700 -0.082 0.000 1.052 226 E HN 0.730 nan 8.360 nan 0.000 0.497 227 G N -0.869 107.848 108.800 -0.138 0.000 2.799 227 G HA2 0.436 4.391 3.960 -0.007 0.000 0.201 227 G HA3 0.436 4.391 3.960 -0.007 0.000 0.201 227 G C 0.382 175.389 174.900 0.179 0.000 1.142 227 G CA 0.166 45.210 45.100 -0.093 0.000 0.910 227 G HN 0.639 nan 8.290 nan 0.000 0.710 228 G N -0.659 108.336 108.800 0.325 0.000 2.358 228 G HA2 0.520 4.476 3.960 -0.007 0.000 0.303 228 G HA3 0.520 4.476 3.960 -0.007 0.000 0.303 228 G C -0.683 174.344 174.900 0.212 0.000 1.537 228 G CA 0.217 45.483 45.100 0.277 0.000 0.928 228 G HN 0.915 nan 8.290 nan 0.000 0.656 229 T N -2.399 112.267 114.554 0.187 0.000 2.950 229 T HA 0.806 5.152 4.350 -0.007 0.000 0.288 229 T C -0.268 174.542 174.700 0.183 0.000 1.035 229 T CA -0.300 61.858 62.100 0.097 0.000 1.028 229 T CB 1.893 70.800 68.868 0.066 0.000 1.109 229 T HN 2.173 nan 8.240 nan 0.000 0.514 230 C N 1.193 120.534 119.300 0.068 0.000 3.239 230 C HA 0.871 5.327 4.460 -0.007 0.000 0.329 230 C C -1.192 173.857 174.990 0.099 0.000 1.252 230 C CA 0.096 59.179 59.018 0.108 0.000 1.323 230 C CB 0.571 28.456 27.740 0.242 0.000 1.663 230 C HN 1.461 nan 8.230 nan 0.000 0.487 231 A N 2.811 125.713 122.820 0.137 0.000 2.475 231 A HA 0.887 5.203 4.320 -0.007 0.000 0.301 231 A C -0.774 176.997 177.584 0.312 0.000 1.059 231 A CA -0.033 52.144 52.037 0.233 0.000 0.710 231 A CB 1.498 20.600 19.000 0.170 0.000 1.288 231 A HN 2.177 nan 8.150 nan 0.000 0.408 232 V N -1.042 119.028 119.914 0.262 0.000 2.628 232 V HA 0.879 4.995 4.120 -0.007 0.000 0.306 232 V C -1.376 174.913 176.094 0.325 0.000 1.045 232 V CA -0.833 61.653 62.300 0.310 0.000 0.905 232 V CB 1.161 33.049 31.823 0.110 0.000 0.997 232 V HN 0.733 nan 8.190 nan 0.000 0.436 233 Y N 3.669 124.132 120.300 0.272 0.000 2.391 233 Y HA 0.755 5.301 4.550 -0.008 0.000 0.341 233 Y C -0.483 175.481 175.900 0.107 0.000 0.965 233 Y CA -1.030 57.171 58.100 0.170 0.000 1.067 233 Y CB 2.209 40.738 38.460 0.115 0.000 1.199 233 Y HN 0.751 nan 8.280 nan 0.000 0.450 234 L N 5.634 126.888 121.223 0.051 0.000 2.324 234 L HA 0.645 4.981 4.340 -0.007 0.000 0.274 234 L C -1.350 175.426 176.870 -0.156 0.000 1.012 234 L CA -0.386 54.342 54.840 -0.185 0.000 0.859 234 L CB 0.098 41.783 42.059 -0.623 0.000 1.224 234 L HN 0.509 nan 8.230 nan 0.000 0.429 235 I N 3.944 124.448 120.570 -0.111 0.000 2.493 235 I HA 0.378 4.543 4.170 -0.007 0.000 0.298 235 I C -0.559 175.403 176.117 -0.259 0.000 0.998 235 I CA -0.557 60.563 61.300 -0.301 0.000 1.137 235 I CB 1.799 39.440 38.000 -0.598 0.000 1.310 235 I HN 0.500 nan 8.210 nan 0.000 0.445 236 C N 5.886 125.045 119.300 -0.235 0.000 2.955 236 C HA 0.397 4.853 4.460 -0.007 0.000 0.262 236 C C 0.062 175.036 174.990 -0.027 0.000 1.279 236 C CA -0.807 58.191 59.018 -0.032 0.000 1.615 236 C CB -1.539 26.288 27.740 0.145 0.000 1.755 236 C HN 0.424 nan 8.230 nan 0.000 0.452 237 F N 2.102 122.131 119.950 0.132 0.000 2.629 237 F HA 0.035 4.559 4.527 -0.006 0.000 0.377 237 F C 1.705 177.556 175.800 0.086 0.000 1.101 237 F CA 0.494 58.547 58.000 0.088 0.000 1.301 237 F CB 0.449 39.501 39.000 0.086 0.000 1.062 237 F HN 0.452 nan 8.300 nan 0.000 0.583 238 N N 0.307 119.162 118.700 0.257 0.000 2.443 238 N HA -0.121 4.614 4.740 -0.007 0.000 0.184 238 N C 0.646 176.247 175.510 0.152 0.000 1.037 238 N CA 0.907 54.055 53.050 0.163 0.000 0.896 238 N CB 0.017 38.574 38.487 0.117 0.000 0.959 238 N HN 0.498 nan 8.380 nan 0.000 0.442 239 T N -0.358 114.305 114.554 0.181 0.000 2.893 239 T HA 0.587 4.933 4.350 -0.007 0.000 0.291 239 T C -1.046 173.752 174.700 0.164 0.000 1.028 239 T CA -0.804 61.371 62.100 0.124 0.000 0.995 239 T CB 1.639 70.538 68.868 0.052 0.000 1.051 239 T HN 0.102 nan 8.240 nan 0.000 0.470 240 A N 4.030 126.937 122.820 0.144 0.000 2.488 240 A HA 0.553 4.869 4.320 -0.007 0.000 0.249 240 A C -0.109 177.559 177.584 0.140 0.000 1.083 240 A CA 0.138 52.291 52.037 0.193 0.000 0.768 240 A CB 0.010 19.105 19.000 0.158 0.000 1.017 240 A HN 0.779 nan 8.150 nan 0.000 0.496 241 K N 1.885 122.409 120.400 0.208 0.000 2.427 241 K HA 0.443 4.759 4.320 -0.007 0.000 0.252 241 K C -0.029 176.659 176.600 0.146 0.000 0.931 241 K CA -0.480 55.823 56.287 0.027 0.000 0.793 241 K CB 2.072 34.390 32.500 -0.303 0.000 1.211 241 K HN 0.842 nan 8.250 nan 0.000 0.426 242 S N 1.105 116.840 115.700 0.059 0.000 2.608 242 S HA 0.119 4.585 4.470 -0.007 0.000 0.261 242 S C 1.192 175.738 174.600 -0.090 0.000 1.314 242 S CA -0.480 57.798 58.200 0.131 0.000 0.992 242 S CB 1.376 64.612 63.200 0.060 0.000 0.935 242 S HN 0.805 nan 8.310 nan 0.000 0.564 243 R N 0.656 121.155 120.500 -0.001 0.000 2.081 243 R HA -0.121 4.215 4.340 -0.007 0.000 0.235 243 R C 2.098 178.263 176.300 -0.226 0.000 1.131 243 R CA 1.774 57.703 56.100 -0.284 0.000 0.960 243 R CB -0.484 29.879 30.300 0.105 0.000 0.856 243 R HN 0.874 nan 8.270 nan 0.000 0.436 244 E N -0.405 119.737 120.200 -0.097 0.000 2.033 244 E HA -0.205 4.141 4.350 -0.007 0.000 0.199 244 E C 1.946 178.458 176.600 -0.148 0.000 1.011 244 E CA 2.173 58.518 56.400 -0.092 0.000 0.815 244 E CB -0.251 29.419 29.700 -0.050 0.000 0.755 244 E HN 0.397 nan 8.360 nan 0.000 0.451 245 T N 1.210 115.665 114.554 -0.166 0.000 2.597 245 T HA -0.198 4.148 4.350 -0.007 0.000 0.267 245 T C 2.131 176.658 174.700 -0.288 0.000 1.053 245 T CA 1.810 63.785 62.100 -0.208 0.000 1.165 245 T CB -0.463 68.276 68.868 -0.215 0.000 0.863 245 T HN -0.022 nan 8.240 nan 0.000 0.427 246 V N 1.481 121.150 119.914 -0.409 0.000 2.261 246 V HA -0.195 3.921 4.120 -0.007 0.000 0.246 246 V C 2.578 178.500 176.094 -0.287 0.000 1.047 246 V CA 2.120 64.156 62.300 -0.441 0.000 1.015 246 V CB -0.720 30.704 31.823 -0.665 0.000 0.642 246 V HN 0.389 nan 8.190 nan 0.000 0.446 247 R N 0.409 120.752 120.500 -0.261 0.000 2.140 247 R HA -0.251 4.085 4.340 -0.007 0.000 0.250 247 R C 2.137 178.359 176.300 -0.129 0.000 1.150 247 R CA 2.361 58.366 56.100 -0.159 0.000 0.966 247 R CB -0.295 29.936 30.300 -0.114 0.000 0.869 247 R HN 0.590 nan 8.270 nan 0.000 0.445 248 N N 0.588 119.207 118.700 -0.136 0.000 2.092 248 N HA -0.155 4.580 4.740 -0.007 0.000 0.189 248 N C 1.734 177.174 175.510 -0.117 0.000 1.040 248 N CA 1.162 54.146 53.050 -0.111 0.000 0.845 248 N CB -0.678 37.747 38.487 -0.103 0.000 1.017 248 N HN 0.140 nan 8.380 nan 0.000 0.426 249 L N 1.242 122.377 121.223 -0.147 0.000 1.991 249 L HA -0.190 4.146 4.340 -0.007 0.000 0.221 249 L C 2.058 178.863 176.870 -0.108 0.000 1.079 249 L CA 1.817 56.575 54.840 -0.136 0.000 0.778 249 L CB -0.623 41.319 42.059 -0.195 0.000 0.893 249 L HN 0.088 nan 8.230 nan 0.000 0.437 250 M N -0.656 118.871 119.600 -0.121 0.000 2.099 250 M HA -0.070 4.406 4.480 -0.007 0.000 0.262 250 M C 2.509 178.740 176.300 -0.115 0.000 1.067 250 M CA 1.814 57.043 55.300 -0.119 0.000 1.124 250 M CB -2.036 30.473 32.600 -0.151 0.000 1.353 250 M HN 0.444 nan 8.290 nan 0.000 0.410 251 A N 0.665 123.420 122.820 -0.108 0.000 1.940 251 A HA -0.292 4.024 4.320 -0.007 0.000 0.221 251 A C 2.115 179.632 177.584 -0.110 0.000 1.190 251 A CA 2.676 54.654 52.037 -0.098 0.000 0.647 251 A CB -1.285 17.667 19.000 -0.080 0.000 0.821 251 A HN 0.623 nan 8.150 nan 0.000 0.457 252 N N -1.284 117.359 118.700 -0.096 0.000 2.132 252 N HA -0.083 4.653 4.740 -0.007 0.000 0.187 252 N C 1.864 177.321 175.510 -0.089 0.000 1.038 252 N CA 1.663 54.661 53.050 -0.087 0.000 0.846 252 N CB -0.332 38.121 38.487 -0.057 0.000 1.012 252 N HN 0.475 nan 8.380 nan 0.000 0.429 253 M N 0.112 119.679 119.600 -0.055 0.000 2.108 253 M HA -0.177 4.299 4.480 -0.007 0.000 0.257 253 M C 1.168 177.469 176.300 0.001 0.000 1.071 253 M CA 1.607 56.908 55.300 0.002 0.000 1.093 253 M CB -0.127 32.472 32.600 -0.001 0.000 1.345 253 M HN 0.250 nan 8.290 nan 0.000 0.403 254 L N -0.413 120.747 121.223 -0.105 0.000 2.509 254 L HA 0.035 4.371 4.340 -0.007 0.000 0.222 254 L C 0.618 177.129 176.870 -0.598 0.000 1.123 254 L CA 0.088 54.828 54.840 -0.168 0.000 0.856 254 L CB -0.697 41.312 42.059 -0.083 0.000 0.985 254 L HN 0.538 nan 8.230 nan 0.000 0.456 255 N N 0.541 118.912 118.700 -0.548 0.000 2.726 255 N HA -0.161 4.575 4.740 -0.007 0.000 0.253 255 N C -0.862 174.418 175.510 -0.383 0.000 1.059 255 N CA 0.768 53.450 53.050 -0.614 0.000 0.701 255 N CB -0.893 36.788 38.487 -1.344 0.000 0.899 255 N HN 0.236 nan 8.380 nan 0.000 0.548 256 V N -1.941 117.843 119.914 -0.216 0.000 3.087 256 V HA 0.675 4.791 4.120 -0.007 0.000 0.306 256 V C 0.388 176.438 176.094 -0.074 0.000 1.187 256 V CA -1.238 60.993 62.300 -0.114 0.000 0.999 256 V CB 1.853 33.635 31.823 -0.068 0.000 1.049 256 V HN 0.232 nan 8.190 nan 0.000 0.431 257 R N 1.465 121.940 120.500 -0.042 0.000 2.643 257 R HA 0.259 4.595 4.340 -0.007 0.000 0.270 257 R C 1.184 177.474 176.300 -0.016 0.000 1.061 257 R CA 0.111 56.193 56.100 -0.030 0.000 1.107 257 R CB 0.769 31.056 30.300 -0.022 0.000 0.999 257 R HN 0.891 nan 8.270 nan 0.000 0.460 258 E N 1.921 122.109 120.200 -0.019 0.000 2.147 258 E HA -0.259 4.087 4.350 -0.007 0.000 0.199 258 E C 0.943 177.553 176.600 0.016 0.000 1.005 258 E CA 1.529 57.923 56.400 -0.010 0.000 0.810 258 E CB 0.051 29.742 29.700 -0.014 0.000 0.736 258 E HN 0.519 nan 8.360 nan 0.000 0.460 259 E N -0.421 119.788 120.200 0.015 0.000 2.501 259 E HA -0.123 4.223 4.350 -0.007 0.000 0.203 259 E C 0.520 177.157 176.600 0.061 0.000 1.072 259 E CA 0.491 56.906 56.400 0.025 0.000 0.885 259 E CB -0.139 29.561 29.700 -0.001 0.000 0.813 259 E HN 0.189 nan 8.360 nan 0.000 0.556 260 C N 0.573 119.924 119.300 0.086 0.000 2.742 260 C HA 0.383 4.839 4.460 -0.007 0.000 0.283 260 C C -0.196 174.909 174.990 0.192 0.000 1.451 260 C CA -0.583 58.550 59.018 0.192 0.000 1.785 260 C CB -0.928 26.904 27.740 0.154 0.000 2.664 260 C HN 0.221 nan 8.230 nan 0.000 0.544 261 L N 0.617 121.916 121.223 0.127 0.000 2.431 261 L HA 0.587 4.922 4.340 -0.007 0.000 0.266 261 L C -0.608 176.305 176.870 0.073 0.000 0.978 261 L CA -0.393 54.482 54.840 0.059 0.000 0.822 261 L CB 1.762 43.825 42.059 0.007 0.000 1.310 261 L HN 0.072 nan 8.230 nan 0.000 0.409 262 M N 4.944 124.560 119.600 0.027 0.000 2.085 262 M HA 0.490 4.966 4.480 -0.007 0.000 0.309 262 M C -1.293 175.125 176.300 0.197 0.000 0.947 262 M CA -0.320 55.004 55.300 0.039 0.000 0.918 262 M CB 1.916 34.350 32.600 -0.277 0.000 1.504 262 M HN 0.388 nan 8.290 nan 0.000 0.420 263 L N 4.214 125.610 121.223 0.288 0.000 2.316 263 L HA 0.536 4.872 4.340 -0.007 0.000 0.280 263 L C -0.524 176.691 176.870 0.575 0.000 1.006 263 L CA -0.576 54.531 54.840 0.444 0.000 0.836 263 L CB 1.343 43.571 42.059 0.281 0.000 1.221 263 L HN 0.580 nan 8.230 nan 0.000 0.418 264 Q N 4.329 124.403 119.800 0.456 0.000 2.345 264 Q HA 0.472 4.807 4.340 -0.007 0.000 0.275 264 Q C -2.592 173.222 176.000 -0.309 0.000 1.063 264 Q CA -1.782 54.054 55.803 0.055 0.000 0.819 264 Q CB 3.223 31.953 28.738 -0.013 0.000 1.356 264 Q HN 0.258 nan 8.270 nan 0.000 0.418 265 P HA 0.146 nan 4.420 nan 0.000 0.272 265 P C -2.508 174.455 177.300 -0.561 0.000 1.230 265 P CA -1.045 61.437 63.100 -1.029 0.000 0.788 265 P CB 0.102 30.818 31.700 -1.641 0.000 0.949 266 P HA 0.093 nan 4.420 nan 0.000 0.272 266 P C -0.279 176.807 177.300 -0.356 0.000 1.230 266 P CA -0.178 62.777 63.100 -0.241 0.000 0.788 266 P CB 0.623 32.223 31.700 -0.166 0.000 0.949 267 K N 3.285 123.587 120.400 -0.164 0.000 2.142 267 K HA 0.099 4.415 4.320 -0.007 0.000 0.250 267 K C 1.379 177.858 176.600 -0.202 0.000 1.148 267 K CA -0.433 55.762 56.287 -0.154 0.000 1.040 267 K CB -0.450 32.031 32.500 -0.031 0.000 1.569 267 K HN 0.305 nan 8.250 nan 0.000 0.361 268 I N 0.263 120.480 120.570 -0.588 0.000 3.083 268 I HA -0.016 4.150 4.170 -0.007 0.000 0.273 268 I C 0.022 176.126 176.117 -0.022 0.000 1.297 268 I CA 0.734 61.565 61.300 -0.781 0.000 1.452 268 I CB -0.756 36.621 38.000 -1.038 0.000 1.078 268 I HN 0.324 nan 8.210 nan 0.000 0.484 269 R N 1.617 122.111 120.500 -0.011 0.000 2.415 269 R HA 0.677 5.012 4.340 -0.007 0.000 0.292 269 R C -0.858 175.484 176.300 0.070 0.000 1.295 269 R CA -0.009 56.124 56.100 0.056 0.000 1.137 269 R CB 0.383 30.684 30.300 0.002 0.000 1.135 269 R HN 0.424 nan 8.270 nan 0.000 0.560 270 G N 2.961 111.836 108.800 0.126 0.000 2.093 270 G HA2 0.094 4.050 3.960 -0.007 0.000 0.298 270 G HA3 0.094 4.050 3.960 -0.007 0.000 0.298 270 G C -0.508 174.463 174.900 0.119 0.000 1.713 270 G CA -0.604 44.553 45.100 0.095 0.000 0.907 270 G HN 0.450 nan 8.290 nan 0.000 0.702 271 L N 2.550 123.818 121.223 0.075 0.000 1.976 271 L HA 0.017 4.353 4.340 -0.007 0.000 0.209 271 L C 2.792 179.700 176.870 0.062 0.000 1.071 271 L CA 3.186 58.062 54.840 0.061 0.000 0.746 271 L CB -0.686 41.391 42.059 0.030 0.000 0.890 271 L HN 0.588 nan 8.230 nan 0.000 0.432 272 S N 0.084 115.812 115.700 0.048 0.000 2.390 272 S HA -0.351 4.115 4.470 -0.007 0.000 0.234 272 S C 2.029 176.656 174.600 0.045 0.000 1.063 272 S CA 1.719 59.943 58.200 0.040 0.000 1.108 272 S CB -1.031 62.182 63.200 0.023 0.000 0.975 272 S HN 0.718 nan 8.310 nan 0.000 0.442 273 A N 1.820 124.670 122.820 0.050 0.000 1.835 273 A HA 0.111 4.427 4.320 -0.007 0.000 0.215 273 A C 2.466 180.108 177.584 0.096 0.000 1.199 273 A CA 2.032 54.092 52.037 0.039 0.000 0.615 273 A CB -1.543 17.533 19.000 0.127 0.000 0.838 273 A HN 0.633 nan 8.150 nan 0.000 0.444 274 A N -0.581 122.380 122.820 0.236 0.000 2.023 274 A HA -0.223 4.093 4.320 -0.007 0.000 0.223 274 A C 2.168 179.840 177.584 0.148 0.000 1.180 274 A CA 1.976 54.150 52.037 0.227 0.000 0.659 274 A CB -0.736 18.353 19.000 0.149 0.000 0.817 274 A HN 0.528 nan 8.150 nan 0.000 0.466 275 L N -2.735 118.553 121.223 0.109 0.000 2.131 275 L HA -0.067 4.269 4.340 -0.007 0.000 0.206 275 L C 2.390 179.352 176.870 0.153 0.000 1.087 275 L CA 1.138 56.061 54.840 0.139 0.000 0.767 275 L CB -0.493 41.627 42.059 0.102 0.000 0.917 275 L HN 0.499 nan 8.230 nan 0.000 0.441 276 F N 0.322 120.199 119.950 -0.121 0.000 2.115 276 F HA -0.291 4.231 4.527 -0.009 0.000 0.300 276 F C 1.929 177.622 175.800 -0.179 0.000 1.092 276 F CA 1.698 59.547 58.000 -0.251 0.000 1.245 276 F CB -0.438 38.233 39.000 -0.548 0.000 0.995 276 F HN 0.033 nan 8.300 nan 0.000 0.481 277 W N -1.523 119.838 121.300 0.102 0.000 2.436 277 W HA -0.117 4.536 4.660 -0.012 0.000 0.284 277 W C 2.326 178.840 176.519 -0.008 0.000 1.225 277 W CA 0.413 57.757 57.345 -0.001 0.000 1.271 277 W CB -0.755 28.739 29.460 0.056 0.000 1.114 277 W HN 0.075 nan 8.180 nan 0.000 0.559 278 F N 1.934 121.938 119.950 0.091 0.000 2.098 278 F HA -0.131 4.398 4.527 0.003 0.000 0.294 278 F C 2.578 178.366 175.800 -0.020 0.000 1.107 278 F CA 1.959 59.972 58.000 0.022 0.000 1.234 278 F CB -0.798 38.202 39.000 0.000 0.000 1.002 278 F HN -0.297 nan 8.300 nan 0.000 0.472 279 K N -0.048 120.362 120.400 0.017 0.000 2.059 279 K HA -0.215 4.101 4.320 -0.007 0.000 0.212 279 K C 2.155 178.640 176.600 -0.193 0.000 1.050 279 K CA 2.089 58.315 56.287 -0.103 0.000 0.927 279 K CB -0.404 32.067 32.500 -0.048 0.000 0.714 279 K HN 0.301 nan 8.250 nan 0.000 0.447 280 S N 0.641 116.209 115.700 -0.221 0.000 2.348 280 S HA -0.143 4.323 4.470 -0.007 0.000 0.221 280 S C 1.923 176.446 174.600 -0.128 0.000 1.033 280 S CA 1.581 59.669 58.200 -0.187 0.000 1.010 280 S CB -0.383 62.689 63.200 -0.215 0.000 0.891 280 S HN 0.633 nan 8.310 nan 0.000 0.442 281 S N 1.533 117.164 115.700 -0.115 0.000 2.520 281 S HA 0.000 4.466 4.470 -0.007 0.000 0.249 281 S C 1.533 176.010 174.600 -0.205 0.000 0.983 281 S CA 0.714 58.845 58.200 -0.115 0.000 0.958 281 S CB -0.616 62.529 63.200 -0.092 0.000 0.750 281 S HN 0.400 nan 8.310 nan 0.000 0.527 282 L N 0.747 121.812 121.223 -0.263 0.000 2.168 282 L HA 0.172 4.508 4.340 -0.007 0.000 0.203 282 L C 1.745 178.530 176.870 -0.141 0.000 1.078 282 L CA 0.380 55.075 54.840 -0.243 0.000 0.780 282 L CB -0.558 41.334 42.059 -0.277 0.000 0.939 282 L HN 0.312 nan 8.230 nan 0.000 0.451 283 S N 0.821 116.450 115.700 -0.118 0.000 2.558 283 S HA 0.044 4.509 4.470 -0.007 0.000 0.288 283 S C -1.191 173.368 174.600 -0.069 0.000 1.318 283 S CA -1.136 57.014 58.200 -0.082 0.000 1.056 283 S CB 0.716 63.874 63.200 -0.070 0.000 0.853 283 S HN 0.039 nan 8.310 nan 0.000 0.505 284 P HA 0.043 nan 4.420 nan 0.000 0.220 284 P C 1.254 178.523 177.300 -0.052 0.000 1.152 284 P CA 1.082 64.150 63.100 -0.054 0.000 0.812 284 P CB -0.188 31.484 31.700 -0.047 0.000 0.792 285 A N 0.153 122.946 122.820 -0.045 0.000 1.986 285 A HA -0.092 4.224 4.320 -0.007 0.000 0.220 285 A C 1.361 178.932 177.584 -0.022 0.000 1.171 285 A CA 1.368 53.384 52.037 -0.034 0.000 0.640 285 A CB -1.896 17.083 19.000 -0.035 0.000 0.811 285 A HN 0.228 nan 8.150 nan 0.000 0.451 286 T N 0.740 115.277 114.554 -0.028 0.000 2.930 286 T HA 0.430 4.776 4.350 -0.007 0.000 0.306 286 T C -0.065 174.595 174.700 -0.068 0.000 1.045 286 T CA 0.142 62.230 62.100 -0.020 0.000 1.134 286 T CB 0.458 69.312 68.868 -0.023 0.000 0.961 286 T HN 0.239 nan 8.240 nan 0.000 0.545 287 L N 4.165 125.327 121.223 -0.101 0.000 2.265 287 L HA 0.475 4.811 4.340 -0.007 0.000 0.289 287 L C 0.307 177.142 176.870 -0.059 0.000 1.033 287 L CA -0.682 54.011 54.840 -0.245 0.000 0.814 287 L CB 0.691 42.405 42.059 -0.575 0.000 1.203 287 L HN 0.546 nan 8.230 nan 0.000 0.423 288 K N 2.563 122.976 120.400 0.023 0.000 2.281 288 K HA 0.693 5.009 4.320 -0.007 0.000 0.242 288 K C -0.972 175.779 176.600 0.250 0.000 0.971 288 K CA -0.999 55.344 56.287 0.092 0.000 0.834 288 K CB 2.509 35.056 32.500 0.078 0.000 1.181 288 K HN 0.448 nan 8.250 nan 0.000 0.435 289 H N -0.118 118.961 119.070 0.015 0.000 3.155 289 H HA 0.341 4.893 4.556 -0.006 0.000 0.328 289 H C -0.542 174.825 175.328 0.065 0.000 1.059 289 H CA 0.557 56.624 56.048 0.032 0.000 1.378 289 H CB 1.470 31.197 29.762 -0.059 0.000 1.998 289 H HN 0.904 nan 8.280 nan 0.000 0.480 290 G N 1.593 110.181 108.800 -0.352 0.000 2.712 290 G HA2 0.312 4.268 3.960 -0.007 0.000 0.683 290 G HA3 0.312 4.268 3.960 -0.007 0.000 0.683 290 G C -0.900 174.091 174.900 0.151 0.000 1.320 290 G CA -0.272 44.785 45.100 -0.070 0.000 0.847 290 G HN 1.056 nan 8.290 nan 0.000 0.553 291 A N 0.371 123.228 122.820 0.061 0.000 2.331 291 A HA 0.668 4.984 4.320 -0.007 0.000 0.283 291 A C 0.875 178.289 177.584 -0.283 0.000 1.142 291 A CA -0.499 51.507 52.037 -0.052 0.000 0.812 291 A CB 0.601 19.563 19.000 -0.064 0.000 1.074 291 A HN 1.492 nan 8.150 nan 0.000 0.497 292 L N 2.795 123.784 121.223 -0.389 0.000 2.593 292 L HA 0.027 4.363 4.340 -0.007 0.000 0.287 292 L C -1.791 174.680 176.870 -0.666 0.000 1.243 292 L CA -0.262 54.139 54.840 -0.732 0.000 0.890 292 L CB -0.429 41.405 42.059 -0.376 0.000 1.134 292 L HN 0.500 nan 8.230 nan 0.000 0.502 293 P HA -0.007 nan 4.420 nan 0.000 0.268 293 P C 0.602 177.671 177.300 -0.385 0.000 1.208 293 P CA -0.105 62.699 63.100 -0.493 0.000 0.777 293 P CB 0.661 32.060 31.700 -0.502 0.000 0.875 294 E N 2.830 122.954 120.200 -0.127 0.000 2.051 294 E HA -0.173 4.173 4.350 -0.007 0.000 0.192 294 E C 1.463 178.034 176.600 -0.048 0.000 0.991 294 E CA 1.620 57.983 56.400 -0.063 0.000 0.799 294 E CB -0.762 28.957 29.700 0.032 0.000 0.748 294 E HN 0.604 nan 8.360 nan 0.000 0.449 295 W N 0.518 121.783 121.300 -0.058 0.000 2.480 295 W HA -0.092 4.560 4.660 -0.015 0.000 0.257 295 W C 1.365 177.878 176.519 -0.011 0.000 1.235 295 W CA 0.549 57.877 57.345 -0.030 0.000 1.218 295 W CB -0.889 28.559 29.460 -0.020 0.000 1.131 295 W HN 0.105 nan 8.180 nan 0.000 0.606 296 I N 0.458 120.604 120.570 -0.707 0.000 2.512 296 I HA -0.082 4.084 4.170 -0.007 0.000 0.247 296 I C 2.954 178.889 176.117 -0.304 0.000 1.094 296 I CA 0.604 61.520 61.300 -0.640 0.000 1.427 296 I CB -0.633 36.856 38.000 -0.852 0.000 1.149 296 I HN -0.184 nan 8.210 nan 0.000 0.438 297 R N 1.701 122.040 120.500 -0.267 0.000 2.083 297 R HA -0.192 4.144 4.340 -0.007 0.000 0.237 297 R C 2.366 178.581 176.300 -0.141 0.000 1.137 297 R CA 1.846 57.841 56.100 -0.175 0.000 0.951 297 R CB -0.277 29.939 30.300 -0.141 0.000 0.851 297 R HN 0.342 nan 8.270 nan 0.000 0.434 298 A N 1.026 123.785 122.820 -0.102 0.000 1.873 298 A HA -0.225 4.091 4.320 -0.007 0.000 0.218 298 A C 1.991 179.538 177.584 -0.061 0.000 1.193 298 A CA 1.624 53.626 52.037 -0.059 0.000 0.629 298 A CB -0.615 18.377 19.000 -0.013 0.000 0.826 298 A HN 0.520 nan 8.150 nan 0.000 0.447 299 Q N -0.607 119.163 119.800 -0.050 0.000 2.500 299 Q HA -0.055 4.281 4.340 -0.007 0.000 0.213 299 Q C 0.377 176.315 176.000 -0.104 0.000 0.974 299 Q CA 1.221 57.001 55.803 -0.038 0.000 0.918 299 Q CB -0.207 28.547 28.738 0.026 0.000 0.980 299 Q HN 0.809 nan 8.270 nan 0.000 0.505 300 T N -2.642 111.802 114.554 -0.183 0.000 3.483 300 T HA 0.329 4.675 4.350 -0.007 0.000 0.258 300 T C -0.300 174.213 174.700 -0.313 0.000 1.013 300 T CA -0.509 61.400 62.100 -0.318 0.000 1.078 300 T CB 0.669 69.196 68.868 -0.568 0.000 1.111 300 T HN -0.202 nan 8.240 nan 0.000 0.538 301 T N 2.612 117.056 114.554 -0.183 0.000 3.041 301 T HA 0.364 4.710 4.350 -0.007 0.000 0.321 301 T C -0.599 174.049 174.700 -0.087 0.000 1.184 301 T CA -0.938 61.081 62.100 -0.135 0.000 1.050 301 T CB 1.369 70.172 68.868 -0.107 0.000 1.159 301 T HN 0.167 nan 8.240 nan 0.000 0.469 302 L N 4.243 125.425 121.223 -0.069 0.000 2.698 302 L HA 0.132 4.468 4.340 -0.007 0.000 0.272 302 L C 0.957 177.805 176.870 -0.036 0.000 1.154 302 L CA 0.502 55.314 54.840 -0.046 0.000 0.964 302 L CB -1.222 40.815 42.059 -0.035 0.000 1.272 302 L HN 0.603 nan 8.230 nan 0.000 0.483 303 N N 0.000 118.681 118.700 -0.032 0.000 1.763 303 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 303 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 303 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667