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_C 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 0.000 177.625 177.584 0.068 0.000 1.274 159 A CA 0.000 52.136 52.037 0.166 0.000 0.836 159 A CB 0.000 19.080 19.000 0.134 0.000 0.831 160 T N 0.152 114.712 114.554 0.011 0.000 2.849 160 T HA -0.147 4.203 4.350 0.001 0.000 0.270 160 T C 1.831 176.499 174.700 -0.053 0.000 1.066 160 T CA 1.969 64.063 62.100 -0.010 0.000 1.130 160 T CB -0.328 68.548 68.868 0.013 0.000 0.864 160 T HN 0.666 nan 8.240 nan 0.000 0.481 161 V N 0.550 120.385 119.914 -0.130 0.000 2.295 161 V HA -0.116 4.005 4.120 0.001 0.000 0.246 161 V C 1.877 177.826 176.094 -0.241 0.000 1.049 161 V CA 1.680 63.840 62.300 -0.235 0.000 1.024 161 V CB -0.611 30.957 31.823 -0.426 0.000 0.648 161 V HN 0.470 nan 8.190 nan 0.000 0.447 162 F N 0.586 120.504 119.950 -0.052 0.000 2.502 162 F HA 0.050 4.577 4.527 0.001 0.000 0.298 162 F C 2.228 177.933 175.800 -0.159 0.000 1.111 162 F CA 1.186 59.139 58.000 -0.079 0.000 1.445 162 F CB -0.523 38.426 39.000 -0.085 0.000 1.081 162 F HN 0.168 nan 8.300 nan 0.000 0.558 163 K N 0.476 120.835 120.400 -0.068 0.000 1.965 163 K HA -0.091 4.230 4.320 0.001 0.000 0.214 163 K C 2.063 178.621 176.600 -0.069 0.000 1.042 163 K CA 1.315 57.423 56.287 -0.299 0.000 0.950 163 K CB -0.731 31.645 32.500 -0.206 0.000 0.733 163 K HN 0.156 nan 8.250 nan 0.000 0.441 164 L N 0.588 121.811 121.223 -0.000 0.000 2.021 164 L HA -0.234 4.106 4.340 0.001 0.000 0.215 164 L C 2.577 179.544 176.870 0.162 0.000 1.074 164 L CA 1.646 56.523 54.840 0.062 0.000 0.760 164 L CB -1.174 40.888 42.059 0.006 0.000 0.889 164 L HN 0.484 nan 8.230 nan 0.000 0.433 165 G N 0.243 109.105 108.800 0.104 0.000 2.446 165 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 165 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 165 G C 1.576 176.582 174.900 0.176 0.000 1.168 165 G CA 1.030 46.208 45.100 0.130 0.000 0.771 165 G HN 0.256 nan 8.290 nan 0.000 0.551 166 L N -0.375 120.946 121.223 0.163 0.000 2.046 166 L HA 0.094 4.435 4.340 0.001 0.000 0.208 166 L C 2.440 179.461 176.870 0.253 0.000 1.077 166 L CA 1.725 56.668 54.840 0.172 0.000 0.747 166 L CB -0.736 41.370 42.059 0.079 0.000 0.896 166 L HN 0.224 nan 8.230 nan 0.000 0.432 167 F N 0.827 120.918 119.950 0.235 0.000 2.026 167 F HA -0.269 4.258 4.527 0.001 0.000 0.296 167 F C 2.641 178.604 175.800 0.271 0.000 1.133 167 F CA 2.472 60.676 58.000 0.341 0.000 1.188 167 F CB -0.552 38.639 39.000 0.318 0.000 0.968 167 F HN 0.126 nan 8.300 nan 0.000 0.476 168 K N -0.179 120.577 120.400 0.593 0.000 2.074 168 K HA -0.250 4.070 4.320 0.001 0.000 0.209 168 K C 2.474 179.179 176.600 0.175 0.000 1.048 168 K CA 1.672 58.192 56.287 0.388 0.000 0.926 168 K CB -0.610 32.062 32.500 0.287 0.000 0.713 168 K HN 0.368 nan 8.250 nan 0.000 0.444 169 S N 0.245 116.028 115.700 0.138 0.000 2.383 169 S HA -0.095 4.375 4.470 0.001 0.000 0.229 169 S C 1.804 176.372 174.600 -0.054 0.000 1.030 169 S CA 1.164 59.409 58.200 0.074 0.000 1.002 169 S CB -0.100 63.176 63.200 0.126 0.000 0.829 169 S HN 0.371 nan 8.310 nan 0.000 0.467 170 L N -1.303 119.803 121.223 -0.195 0.000 2.253 170 L HA 0.249 4.590 4.340 0.001 0.000 0.205 170 L C 1.433 177.960 176.870 -0.571 0.000 1.078 170 L CA 0.661 55.213 54.840 -0.479 0.000 0.805 170 L CB -0.258 41.377 42.059 -0.707 0.000 0.963 170 L HN 0.278 nan 8.230 nan 0.000 0.459 171 F N -0.198 119.600 119.950 -0.253 0.000 2.727 171 F HA 0.272 4.800 4.527 0.001 0.000 0.302 171 F C 0.833 176.635 175.800 0.004 0.000 1.097 171 F CA -0.418 57.487 58.000 -0.158 0.000 1.330 171 F CB -0.048 38.716 39.000 -0.394 0.000 1.084 171 F HN -0.153 nan 8.300 nan 0.000 0.578 172 L N 0.314 121.607 121.223 0.117 0.000 3.660 172 L HA -0.286 4.054 4.340 0.001 0.000 0.440 172 L C -0.434 176.527 176.870 0.152 0.000 1.262 172 L CA 0.253 55.166 54.840 0.123 0.000 0.837 172 L CB -2.603 39.515 42.059 0.098 0.000 1.689 172 L HN 0.464 nan 8.230 nan 0.000 0.890 173 C N -2.851 116.559 119.300 0.184 0.000 3.213 173 C HA 0.443 4.904 4.460 0.001 0.000 0.424 173 C C 0.347 175.472 174.990 0.224 0.000 0.995 173 C CA -0.479 58.623 59.018 0.139 0.000 1.109 173 C CB 1.059 28.817 27.740 0.030 0.000 1.526 173 C HN 0.481 nan 8.230 nan 0.000 0.616 174 S N 1.629 117.412 115.700 0.139 0.000 2.537 174 S HA 0.292 4.762 4.470 0.001 0.000 0.286 174 S C 0.734 175.318 174.600 -0.027 0.000 1.299 174 S CA -0.003 58.269 58.200 0.120 0.000 1.067 174 S CB -0.014 63.262 63.200 0.126 0.000 0.864 174 S HN 1.348 nan 8.310 nan 0.000 0.494 175 F N 5.683 125.370 119.950 -0.437 0.000 2.236 175 F HA -0.181 4.346 4.527 0.001 0.000 0.302 175 F C 2.014 177.519 175.800 -0.492 0.000 1.073 175 F CA 2.112 59.606 58.000 -0.843 0.000 1.336 175 F CB -0.315 38.035 39.000 -1.084 0.000 1.040 175 F HN 0.812 nan 8.300 nan 0.000 0.507 176 H N -0.410 118.525 119.070 -0.224 0.000 2.389 176 H HA -0.101 4.455 4.556 0.001 0.000 0.299 176 H C 1.513 176.697 175.328 -0.239 0.000 1.081 176 H CA 1.486 57.391 56.048 -0.238 0.000 1.345 176 H CB -0.672 29.033 29.762 -0.095 0.000 1.393 176 H HN 0.294 nan 8.280 nan 0.000 0.520 177 D N 1.029 121.384 120.400 -0.075 0.000 2.403 177 D HA -0.060 4.581 4.640 0.001 0.000 0.227 177 D C 1.619 177.820 176.300 -0.166 0.000 0.995 177 D CA 0.655 54.598 54.000 -0.095 0.000 0.928 177 D CB -0.014 40.742 40.800 -0.073 0.000 0.887 177 D HN 0.639 nan 8.370 nan 0.000 0.529 178 I N -3.284 117.126 120.570 -0.266 0.000 4.390 178 I HA 0.168 4.338 4.170 0.001 0.000 0.334 178 I C -0.338 175.683 176.117 -0.160 0.000 1.379 178 I CA -0.411 60.759 61.300 -0.217 0.000 1.197 178 I CB 0.879 38.620 38.000 -0.431 0.000 1.396 178 I HN -0.253 nan 8.210 nan 0.000 0.511 179 T N -0.504 113.877 114.554 -0.288 0.000 2.933 179 T HA 0.604 4.954 4.350 0.001 0.000 0.305 179 T C -0.383 174.175 174.700 -0.237 0.000 1.092 179 T CA -0.820 61.088 62.100 -0.320 0.000 1.008 179 T CB 2.436 70.957 68.868 -0.578 0.000 1.102 179 T HN 0.489 nan 8.240 nan 0.000 0.469 180 R N 2.201 122.551 120.500 -0.251 0.000 2.596 180 R HA 0.774 5.114 4.340 0.001 0.000 0.267 180 R C -0.485 175.726 176.300 -0.148 0.000 1.026 180 R CA -1.119 54.875 56.100 -0.176 0.000 1.087 180 R CB 0.908 31.099 30.300 -0.182 0.000 1.132 180 R HN 0.627 nan 8.270 nan 0.000 0.531 181 L N 1.141 122.352 121.223 -0.020 0.000 2.395 181 L HA 0.371 4.711 4.340 0.001 0.000 0.269 181 L C -0.975 176.081 176.870 0.310 0.000 1.133 181 L CA -0.513 54.377 54.840 0.084 0.000 0.812 181 L CB 0.672 42.779 42.059 0.080 0.000 1.125 181 L HN 0.596 nan 8.230 nan 0.000 0.452 182 F N 2.594 122.533 119.950 -0.019 0.000 2.959 182 F HA 0.247 4.774 4.527 0.001 0.000 0.379 182 F C 0.593 176.423 175.800 0.051 0.000 1.215 182 F CA -1.281 56.717 58.000 -0.004 0.000 1.190 182 F CB 0.988 39.974 39.000 -0.023 0.000 1.574 182 F HN 0.387 nan 8.300 nan 0.000 0.575 183 K N -0.326 120.156 120.400 0.136 0.000 2.555 183 K HA 0.008 4.328 4.320 0.001 0.000 0.193 183 K C 0.440 177.082 176.600 0.070 0.000 1.032 183 K CA 0.348 56.692 56.287 0.095 0.000 1.004 183 K CB 0.387 32.919 32.500 0.053 0.000 0.804 183 K HN 0.197 nan 8.250 nan 0.000 0.496 184 N N 1.695 120.422 118.700 0.046 0.000 2.442 184 N HA 0.038 4.778 4.740 0.001 0.000 0.274 184 N C -0.536 175.029 175.510 0.090 0.000 1.002 184 N CA -0.237 52.831 53.050 0.030 0.000 0.910 184 N CB 1.476 39.939 38.487 -0.039 0.000 1.244 184 N HN -0.022 nan 8.380 nan 0.000 0.492 185 D N 1.947 122.411 120.400 0.106 0.000 2.384 185 D HA -0.089 4.552 4.640 0.001 0.000 0.222 185 D C 0.805 177.170 176.300 0.109 0.000 0.976 185 D CA 0.787 54.868 54.000 0.135 0.000 0.915 185 D CB 0.668 41.518 40.800 0.084 0.000 0.896 185 D HN 0.458 nan 8.370 nan 0.000 0.523 186 K N 0.328 120.768 120.400 0.066 0.000 2.323 186 K HA 0.048 4.368 4.320 0.001 0.000 0.197 186 K C 0.541 177.171 176.600 0.051 0.000 1.043 186 K CA 0.130 56.443 56.287 0.044 0.000 0.997 186 K CB 0.045 32.552 32.500 0.011 0.000 0.807 186 K HN 0.009 nan 8.250 nan 0.000 0.497 187 T N 3.293 117.860 114.554 0.021 0.000 2.792 187 T HA -0.008 4.342 4.350 0.001 0.000 0.286 187 T C 0.586 175.383 174.700 0.161 0.000 0.970 187 T CA 0.398 62.455 62.100 -0.071 0.000 1.187 187 T CB 0.308 68.885 68.868 -0.485 0.000 0.915 187 T HN 0.315 nan 8.240 nan 0.000 0.529 188 T N 1.983 116.622 114.554 0.142 0.000 2.904 188 T HA 0.593 4.943 4.350 0.001 0.000 0.290 188 T C -0.166 174.744 174.700 0.350 0.000 1.018 188 T CA -0.887 61.369 62.100 0.261 0.000 1.075 188 T CB 1.088 70.044 68.868 0.147 0.000 0.986 188 T HN 0.619 nan 8.240 nan 0.000 0.523 189 N N 0.097 119.075 118.700 0.464 0.000 3.521 189 N HA 0.163 4.904 4.740 0.001 0.000 0.228 189 N C 0.134 175.925 175.510 0.468 0.000 1.328 189 N CA -0.554 52.716 53.050 0.367 0.000 0.907 189 N CB 1.218 39.833 38.487 0.214 0.000 1.487 189 N HN 0.684 nan 8.380 nan 0.000 0.503 190 Q N 0.133 120.104 119.800 0.285 0.000 2.165 190 Q HA 0.165 4.506 4.340 0.001 0.000 0.197 190 Q C -0.283 175.933 176.000 0.360 0.000 0.952 190 Q CA 0.777 56.791 55.803 0.351 0.000 0.848 190 Q CB 0.242 29.107 28.738 0.212 0.000 0.931 190 Q HN 0.525 nan 8.270 nan 0.000 0.470 191 Q N -0.099 119.757 119.800 0.093 0.000 2.279 191 Q HA 0.210 4.551 4.340 0.001 0.000 0.256 191 Q C -1.506 174.376 176.000 -0.195 0.000 0.937 191 Q CA -0.023 55.774 55.803 -0.010 0.000 0.933 191 Q CB 0.805 29.480 28.738 -0.104 0.000 1.189 191 Q HN 0.102 nan 8.270 nan 0.000 0.417 192 W N 1.378 122.649 121.300 -0.047 0.000 3.022 192 W HA 0.482 5.142 4.660 0.002 0.000 0.335 192 W C -1.151 175.374 176.519 0.011 0.000 1.133 192 W CA -0.609 56.729 57.345 -0.012 0.000 1.219 192 W CB 1.417 30.937 29.460 0.100 0.000 1.409 192 W HN 0.225 nan 8.180 nan 0.000 0.507 193 V N 4.656 124.745 119.914 0.293 0.000 2.398 193 V HA 0.480 4.601 4.120 0.001 0.000 0.286 193 V C -0.863 175.500 176.094 0.447 0.000 1.026 193 V CA -0.865 61.639 62.300 0.340 0.000 0.868 193 V CB 1.142 33.142 31.823 0.295 0.000 0.982 193 V HN 0.351 nan 8.190 nan 0.000 0.443 194 L N 5.449 126.933 121.223 0.435 0.000 2.362 194 L HA 0.928 5.269 4.340 0.001 0.000 0.275 194 L C -0.077 176.988 176.870 0.326 0.000 0.998 194 L CA -0.436 54.603 54.840 0.332 0.000 0.820 194 L CB 1.599 43.739 42.059 0.135 0.000 1.270 194 L HN 0.677 nan 8.230 nan 0.000 0.415 195 A N 5.285 128.167 122.820 0.104 0.000 2.287 195 A HA 0.797 5.117 4.320 0.001 0.000 0.317 195 A C -1.151 176.217 177.584 -0.359 0.000 1.220 195 A CA -0.489 51.480 52.037 -0.114 0.000 0.835 195 A CB 1.019 19.747 19.000 -0.453 0.000 1.180 195 A HN 0.582 nan 8.150 nan 0.000 0.500 196 V N 1.558 121.242 119.914 -0.384 0.000 2.815 196 V HA 0.727 4.847 4.120 0.001 0.000 0.314 196 V C -1.006 174.710 176.094 -0.631 0.000 1.064 196 V CA -0.570 61.509 62.300 -0.367 0.000 0.952 196 V CB 1.542 33.358 31.823 -0.012 0.000 1.020 196 V HN 0.718 nan 8.190 nan 0.000 0.439 197 F N 0.579 120.589 119.950 0.100 0.000 2.556 197 F HA 0.723 5.250 4.527 0.001 0.000 0.314 197 F C 0.895 176.731 175.800 0.059 0.000 1.106 197 F CA -0.190 57.858 58.000 0.081 0.000 0.911 197 F CB 1.942 40.983 39.000 0.067 0.000 1.190 197 F HN 0.787 nan 8.300 nan 0.000 0.448 198 G N 1.860 110.801 108.800 0.235 0.000 2.160 198 G HA2 -0.274 3.686 3.960 0.001 0.000 0.251 198 G HA3 -0.274 3.686 3.960 0.001 0.000 0.251 198 G C -0.451 174.518 174.900 0.115 0.000 1.008 198 G CA -0.223 44.964 45.100 0.145 0.000 0.724 198 G HN 0.677 nan 8.290 nan 0.000 0.514 199 L N 1.143 122.437 121.223 0.119 0.000 2.410 199 L HA 0.700 5.040 4.340 0.001 0.000 0.273 199 L C 0.823 177.793 176.870 0.167 0.000 1.152 199 L CA 0.093 55.018 54.840 0.142 0.000 0.855 199 L CB 0.611 42.780 42.059 0.184 0.000 1.129 199 L HN 0.827 nan 8.230 nan 0.000 0.463 200 A N 3.884 126.854 122.820 0.250 0.000 2.366 200 A HA 0.301 4.621 4.320 0.001 0.000 0.272 200 A C 1.099 178.850 177.584 0.278 0.000 1.135 200 A CA -0.023 52.180 52.037 0.278 0.000 0.804 200 A CB 0.282 19.540 19.000 0.430 0.000 1.064 200 A HN 0.921 nan 8.150 nan 0.000 0.499 201 E N 2.847 123.148 120.200 0.168 0.000 2.068 201 E HA -0.238 4.113 4.350 0.001 0.000 0.207 201 E C 1.618 178.336 176.600 0.197 0.000 1.032 201 E CA 2.470 58.963 56.400 0.155 0.000 0.839 201 E CB -0.498 29.249 29.700 0.079 0.000 0.758 201 E HN 0.674 nan 8.360 nan 0.000 0.457 202 V N -0.419 119.552 119.914 0.096 0.000 2.252 202 V HA -0.286 3.835 4.120 0.001 0.000 0.249 202 V C 2.133 178.223 176.094 -0.007 0.000 1.056 202 V CA 2.527 64.814 62.300 -0.021 0.000 1.022 202 V CB -0.612 31.098 31.823 -0.188 0.000 0.641 202 V HN 0.418 nan 8.190 nan 0.000 0.445 203 F N -0.412 119.619 119.950 0.135 0.000 2.161 203 F HA -0.099 4.428 4.527 0.000 0.000 0.300 203 F C 2.076 177.996 175.800 0.201 0.000 1.089 203 F CA 2.269 60.353 58.000 0.140 0.000 1.282 203 F CB -0.941 38.137 39.000 0.129 0.000 1.010 203 F HN 0.316 nan 8.300 nan 0.000 0.485 204 F N 1.382 121.499 119.950 0.279 0.000 2.046 204 F HA -0.225 4.302 4.527 0.001 0.000 0.297 204 F C 2.327 178.238 175.800 0.185 0.000 1.123 204 F CA 1.986 60.128 58.000 0.237 0.000 1.199 204 F CB -0.763 38.330 39.000 0.154 0.000 0.972 204 F HN -0.001 nan 8.300 nan 0.000 0.474 205 E N 0.267 120.552 120.200 0.142 0.000 2.070 205 E HA -0.266 4.085 4.350 0.001 0.000 0.197 205 E C 2.375 178.997 176.600 0.038 0.000 1.004 205 E CA 1.201 57.605 56.400 0.005 0.000 0.805 205 E CB -0.594 29.137 29.700 0.051 0.000 0.744 205 E HN 0.512 nan 8.360 nan 0.000 0.451 206 A N 1.723 124.583 122.820 0.066 0.000 1.841 206 A HA -0.285 4.035 4.320 0.001 0.000 0.216 206 A C 2.409 180.048 177.584 0.093 0.000 1.199 206 A CA 2.647 54.725 52.037 0.068 0.000 0.621 206 A CB -1.130 17.898 19.000 0.046 0.000 0.835 206 A HN 0.374 nan 8.150 nan 0.000 0.445 207 S N -0.714 115.067 115.700 0.135 0.000 2.389 207 S HA -0.321 4.150 4.470 0.001 0.000 0.231 207 S C 1.782 176.425 174.600 0.073 0.000 1.052 207 S CA 1.954 60.229 58.200 0.124 0.000 1.053 207 S CB -1.045 62.276 63.200 0.202 0.000 0.886 207 S HN 0.670 nan 8.310 nan 0.000 0.456 208 F N 3.344 123.224 119.950 -0.118 0.000 2.027 208 F HA -0.160 4.367 4.527 0.001 0.000 0.297 208 F C 2.576 178.294 175.800 -0.136 0.000 1.129 208 F CA 2.364 60.258 58.000 -0.177 0.000 1.195 208 F CB -0.637 38.207 39.000 -0.261 0.000 0.960 208 F HN 0.098 nan 8.300 nan 0.000 0.485 209 E N 0.684 120.837 120.200 -0.078 0.000 2.097 209 E HA -0.242 4.108 4.350 0.001 0.000 0.196 209 E C 2.503 178.980 176.600 -0.205 0.000 1.000 209 E CA 1.663 57.959 56.400 -0.174 0.000 0.804 209 E CB -0.897 28.808 29.700 0.008 0.000 0.740 209 E HN 0.509 nan 8.360 nan 0.000 0.454 210 L N 0.188 121.345 121.223 -0.110 0.000 2.141 210 L HA -0.127 4.213 4.340 0.001 0.000 0.209 210 L C 2.521 179.325 176.870 -0.109 0.000 1.094 210 L CA 0.613 55.405 54.840 -0.080 0.000 0.763 210 L CB -0.249 41.800 42.059 -0.017 0.000 0.908 210 L HN 0.121 nan 8.230 nan 0.000 0.437 211 L N -0.713 120.417 121.223 -0.156 0.000 2.179 211 L HA -0.154 4.186 4.340 0.001 0.000 0.208 211 L C 2.548 179.252 176.870 -0.277 0.000 1.096 211 L CA 0.827 55.580 54.840 -0.145 0.000 0.779 211 L CB -0.316 41.669 42.059 -0.124 0.000 0.922 211 L HN 0.194 nan 8.230 nan 0.000 0.443 212 K N 0.450 120.548 120.400 -0.502 0.000 2.074 212 K HA -0.223 4.098 4.320 0.001 0.000 0.209 212 K C 2.028 178.425 176.600 -0.339 0.000 1.048 212 K CA 1.391 57.263 56.287 -0.692 0.000 0.926 212 K CB -0.167 31.813 32.500 -0.867 0.000 0.713 212 K HN 0.315 nan 8.250 nan 0.000 0.444 213 K N 0.946 121.223 120.400 -0.205 0.000 2.074 213 K HA -0.216 4.105 4.320 0.001 0.000 0.209 213 K C 1.610 178.188 176.600 -0.036 0.000 1.048 213 K CA 1.717 57.950 56.287 -0.090 0.000 0.926 213 K CB -0.105 32.357 32.500 -0.062 0.000 0.713 213 K HN 0.428 nan 8.250 nan 0.000 0.444 214 Q N -0.158 119.633 119.800 -0.014 0.000 2.302 214 Q HA 0.280 4.620 4.340 0.001 0.000 0.332 214 Q C -0.815 175.258 176.000 0.121 0.000 0.913 214 Q CA -0.433 55.410 55.803 0.067 0.000 1.098 214 Q CB 0.391 29.186 28.738 0.096 0.000 1.236 214 Q HN 0.046 nan 8.270 nan 0.000 0.436 215 C N 0.169 119.491 119.300 0.036 0.000 2.994 215 C HA 0.448 4.908 4.460 0.001 0.000 0.305 215 C C 1.394 176.441 174.990 0.095 0.000 1.251 215 C CA -0.145 58.891 59.018 0.030 0.000 1.478 215 C CB 2.343 30.016 27.740 -0.112 0.000 1.922 215 C HN 0.693 nan 8.230 nan 0.000 0.472 216 S N 0.508 116.283 115.700 0.125 0.000 2.456 216 S HA 0.266 4.737 4.470 0.001 0.000 0.224 216 S C -0.110 174.647 174.600 0.261 0.000 1.035 216 S CA 0.486 58.787 58.200 0.169 0.000 0.940 216 S CB 0.150 63.435 63.200 0.142 0.000 0.799 216 S HN 0.758 nan 8.310 nan 0.000 0.508 217 F N 0.394 120.375 119.950 0.052 0.000 2.631 217 F HA 0.749 5.277 4.527 0.001 0.000 0.308 217 F C -2.067 173.739 175.800 0.010 0.000 1.097 217 F CA -1.588 56.441 58.000 0.048 0.000 0.952 217 F CB 2.060 41.052 39.000 -0.012 0.000 1.307 217 F HN 0.119 nan 8.300 nan 0.000 0.450 218 L N 4.431 125.012 121.223 -1.070 0.000 2.641 218 L HA 0.495 4.836 4.340 0.001 0.000 0.261 218 L C -2.027 174.346 176.870 -0.829 0.000 0.926 218 L CA -0.004 54.360 54.840 -0.794 0.000 0.917 218 L CB 2.121 43.941 42.059 -0.398 0.000 1.361 218 L HN 0.767 nan 8.230 nan 0.000 0.417 219 Q N 4.786 124.223 119.800 -0.604 0.000 2.285 219 Q HA 0.756 5.096 4.340 0.001 0.000 0.269 219 Q C -1.817 174.090 176.000 -0.154 0.000 1.030 219 Q CA -0.579 55.043 55.803 -0.301 0.000 0.788 219 Q CB 1.955 30.584 28.738 -0.183 0.000 1.266 219 Q HN 0.821 nan 8.270 nan 0.000 0.438 220 M N 2.453 121.980 119.600 -0.122 0.000 2.395 220 M HA 0.446 4.926 4.480 0.001 0.000 0.307 220 M C -1.017 175.328 176.300 0.075 0.000 1.091 220 M CA -0.441 54.757 55.300 -0.170 0.000 0.919 220 M CB 2.616 34.954 32.600 -0.438 0.000 1.662 220 M HN 0.484 nan 8.290 nan 0.000 0.440 221 Q N 2.136 122.026 119.800 0.151 0.000 2.397 221 Q HA 0.608 4.948 4.340 0.001 0.000 0.275 221 Q C -1.606 174.483 176.000 0.149 0.000 1.090 221 Q CA -0.841 55.075 55.803 0.188 0.000 0.809 221 Q CB 3.475 32.332 28.738 0.198 0.000 1.362 221 Q HN 0.617 nan 8.270 nan 0.000 0.431 222 K N 2.472 122.850 120.400 -0.035 0.000 2.513 222 K HA 0.540 4.861 4.320 0.001 0.000 0.251 222 K C -1.435 175.036 176.600 -0.214 0.000 0.939 222 K CA -0.377 55.758 56.287 -0.252 0.000 0.793 222 K CB 1.604 33.568 32.500 -0.892 0.000 1.241 222 K HN 0.602 nan 8.250 nan 0.000 0.431 223 R N 0.897 121.241 120.500 -0.260 0.000 2.869 223 R HA 0.575 4.916 4.340 0.001 0.000 0.263 223 R C -1.171 174.954 176.300 -0.293 0.000 1.066 223 R CA -0.927 54.968 56.100 -0.342 0.000 0.960 223 R CB 2.169 32.112 30.300 -0.594 0.000 1.221 223 R HN 0.915 nan 8.270 nan 0.000 0.474 224 S N -0.646 114.892 115.700 -0.271 0.000 2.643 224 S HA 0.479 4.950 4.470 0.001 0.000 0.266 224 S C -1.332 173.207 174.600 -0.102 0.000 1.130 224 S CA -1.081 57.002 58.200 -0.195 0.000 0.817 224 S CB 1.742 64.891 63.200 -0.085 0.000 1.107 224 S HN 1.009 nan 8.310 nan 0.000 0.471 225 H N -1.400 117.634 119.070 -0.060 0.000 2.894 225 H HA 0.407 4.964 4.556 0.001 0.000 0.282 225 H C -0.057 175.252 175.328 -0.032 0.000 1.448 225 H CA -0.555 55.464 56.048 -0.048 0.000 1.158 225 H CB 0.249 29.978 29.762 -0.054 0.000 1.818 225 H HN 0.633 nan 8.280 nan 0.000 0.493 226 E N 0.700 120.904 120.200 0.007 0.000 2.516 226 E HA -0.055 4.295 4.350 0.001 0.000 0.206 226 E C 0.955 177.486 176.600 -0.114 0.000 1.107 226 E CA 1.109 57.468 56.400 -0.068 0.000 0.903 226 E CB -0.590 29.050 29.700 -0.100 0.000 0.838 226 E HN 0.716 nan 8.360 nan 0.000 0.574 227 G N -0.355 108.379 108.800 -0.110 0.000 3.062 227 G HA2 0.449 4.409 3.960 0.001 0.000 0.228 227 G HA3 0.449 4.409 3.960 0.001 0.000 0.228 227 G C 0.461 175.445 174.900 0.141 0.000 1.094 227 G CA 0.157 45.227 45.100 -0.049 0.000 0.782 227 G HN 0.636 nan 8.290 nan 0.000 0.541 228 G N -0.826 108.113 108.800 0.231 0.000 2.317 228 G HA2 0.471 4.431 3.960 0.001 0.000 0.445 228 G HA3 0.471 4.431 3.960 0.001 0.000 0.445 228 G C -0.486 174.496 174.900 0.136 0.000 1.486 228 G CA -0.058 45.132 45.100 0.150 0.000 0.991 228 G HN 0.910 nan 8.290 nan 0.000 0.660 229 T N -2.427 112.196 114.554 0.116 0.000 2.952 229 T HA 0.840 5.190 4.350 0.001 0.000 0.286 229 T C 0.028 174.824 174.700 0.159 0.000 1.024 229 T CA -0.097 62.044 62.100 0.067 0.000 1.029 229 T CB 1.924 70.813 68.868 0.035 0.000 1.094 229 T HN 2.344 nan 8.240 nan 0.000 0.515 230 C N 0.598 119.937 119.300 0.064 0.000 3.312 230 C HA 0.880 5.341 4.460 0.001 0.000 0.332 230 C C -1.515 173.514 174.990 0.065 0.000 1.340 230 C CA 0.179 59.250 59.018 0.088 0.000 1.265 230 C CB 0.702 28.577 27.740 0.224 0.000 1.563 230 C HN 1.526 nan 8.230 nan 0.000 0.471 231 A N 1.536 124.430 122.820 0.124 0.000 2.594 231 A HA 0.838 5.158 4.320 0.001 0.000 0.295 231 A C -0.961 176.806 177.584 0.305 0.000 1.071 231 A CA 0.127 52.299 52.037 0.225 0.000 0.685 231 A CB 1.282 20.375 19.000 0.156 0.000 1.285 231 A HN 2.242 nan 8.150 nan 0.000 0.405 232 V N -1.129 118.939 119.914 0.257 0.000 2.628 232 V HA 0.902 5.023 4.120 0.001 0.000 0.306 232 V C -1.347 174.940 176.094 0.322 0.000 1.045 232 V CA -0.850 61.634 62.300 0.306 0.000 0.905 232 V CB 1.223 33.111 31.823 0.108 0.000 0.997 232 V HN 0.766 nan 8.190 nan 0.000 0.436 233 Y N 3.638 124.099 120.300 0.269 0.000 2.391 233 Y HA 0.755 5.306 4.550 0.001 0.000 0.341 233 Y C -0.485 175.478 175.900 0.104 0.000 0.965 233 Y CA -1.029 57.171 58.100 0.167 0.000 1.067 233 Y CB 2.207 40.734 38.460 0.112 0.000 1.199 233 Y HN 0.753 nan 8.280 nan 0.000 0.450 234 L N 5.632 126.885 121.223 0.049 0.000 2.324 234 L HA 0.643 4.983 4.340 0.001 0.000 0.274 234 L C -1.342 175.433 176.870 -0.158 0.000 1.012 234 L CA -0.383 54.343 54.840 -0.189 0.000 0.859 234 L CB 0.093 41.776 42.059 -0.628 0.000 1.224 234 L HN 0.506 nan 8.230 nan 0.000 0.429 235 I N 3.958 124.461 120.570 -0.112 0.000 2.441 235 I HA 0.375 4.545 4.170 0.001 0.000 0.295 235 I C -0.568 175.395 176.117 -0.257 0.000 0.994 235 I CA -0.582 60.538 61.300 -0.300 0.000 1.144 235 I CB 1.797 39.441 38.000 -0.593 0.000 1.314 235 I HN 0.502 nan 8.210 nan 0.000 0.445 236 C N 5.880 125.040 119.300 -0.233 0.000 2.955 236 C HA 0.394 4.855 4.460 0.001 0.000 0.262 236 C C 0.079 175.055 174.990 -0.024 0.000 1.279 236 C CA -0.796 58.204 59.018 -0.030 0.000 1.615 236 C CB -1.525 26.303 27.740 0.146 0.000 1.755 236 C HN 0.426 nan 8.230 nan 0.000 0.452 237 F N 2.101 122.129 119.950 0.130 0.000 2.629 237 F HA 0.035 4.562 4.527 0.001 0.000 0.377 237 F C 1.705 177.556 175.800 0.085 0.000 1.101 237 F CA 0.498 58.550 58.000 0.087 0.000 1.301 237 F CB 0.451 39.502 39.000 0.085 0.000 1.062 237 F HN 0.452 nan 8.300 nan 0.000 0.583 238 N N 0.310 119.164 118.700 0.257 0.000 2.443 238 N HA -0.121 4.619 4.740 0.001 0.000 0.184 238 N C 0.642 176.243 175.510 0.151 0.000 1.037 238 N CA 0.907 54.054 53.050 0.162 0.000 0.896 238 N CB 0.019 38.575 38.487 0.116 0.000 0.959 238 N HN 0.498 nan 8.380 nan 0.000 0.442 239 T N -0.368 114.294 114.554 0.179 0.000 2.893 239 T HA 0.586 4.937 4.350 0.001 0.000 0.291 239 T C -1.062 173.735 174.700 0.162 0.000 1.028 239 T CA -0.801 61.372 62.100 0.123 0.000 0.995 239 T CB 1.643 70.541 68.868 0.050 0.000 1.051 239 T HN 0.100 nan 8.240 nan 0.000 0.470 240 A N 4.035 126.941 122.820 0.143 0.000 2.488 240 A HA 0.552 4.872 4.320 0.001 0.000 0.249 240 A C -0.106 177.560 177.584 0.138 0.000 1.083 240 A CA 0.142 52.294 52.037 0.191 0.000 0.768 240 A CB 0.003 19.097 19.000 0.157 0.000 1.017 240 A HN 0.776 nan 8.150 nan 0.000 0.496 241 K N 1.921 122.443 120.400 0.204 0.000 2.427 241 K HA 0.442 4.762 4.320 0.001 0.000 0.252 241 K C -0.014 176.671 176.600 0.142 0.000 0.931 241 K CA -0.479 55.823 56.287 0.024 0.000 0.793 241 K CB 2.066 34.383 32.500 -0.305 0.000 1.211 241 K HN 0.842 nan 8.250 nan 0.000 0.426 242 S N 1.123 116.858 115.700 0.057 0.000 2.608 242 S HA 0.116 4.586 4.470 0.001 0.000 0.261 242 S C 1.195 175.740 174.600 -0.092 0.000 1.314 242 S CA -0.472 57.806 58.200 0.129 0.000 0.992 242 S CB 1.361 64.596 63.200 0.059 0.000 0.935 242 S HN 0.805 nan 8.310 nan 0.000 0.564 243 R N 0.646 121.145 120.500 -0.002 0.000 2.081 243 R HA -0.119 4.221 4.340 0.001 0.000 0.235 243 R C 2.106 178.271 176.300 -0.225 0.000 1.131 243 R CA 1.764 57.694 56.100 -0.284 0.000 0.960 243 R CB -0.484 29.880 30.300 0.108 0.000 0.856 243 R HN 0.873 nan 8.270 nan 0.000 0.436 244 E N -0.402 119.740 120.200 -0.096 0.000 2.033 244 E HA -0.205 4.145 4.350 0.001 0.000 0.199 244 E C 1.944 178.456 176.600 -0.147 0.000 1.011 244 E CA 2.174 58.520 56.400 -0.090 0.000 0.815 244 E CB -0.248 29.422 29.700 -0.049 0.000 0.755 244 E HN 0.397 nan 8.360 nan 0.000 0.451 245 T N 1.206 115.661 114.554 -0.165 0.000 2.597 245 T HA -0.198 4.152 4.350 0.001 0.000 0.267 245 T C 2.130 176.658 174.700 -0.287 0.000 1.053 245 T CA 1.815 63.790 62.100 -0.207 0.000 1.165 245 T CB -0.464 68.274 68.868 -0.215 0.000 0.863 245 T HN -0.022 nan 8.240 nan 0.000 0.427 246 V N 1.481 121.151 119.914 -0.408 0.000 2.261 246 V HA -0.194 3.926 4.120 0.001 0.000 0.246 246 V C 2.578 178.501 176.094 -0.286 0.000 1.047 246 V CA 2.118 64.154 62.300 -0.440 0.000 1.015 246 V CB -0.721 30.704 31.823 -0.664 0.000 0.642 246 V HN 0.388 nan 8.190 nan 0.000 0.446 247 R N 0.412 120.756 120.500 -0.260 0.000 2.140 247 R HA -0.252 4.088 4.340 0.001 0.000 0.250 247 R C 2.135 178.359 176.300 -0.127 0.000 1.150 247 R CA 2.364 58.369 56.100 -0.157 0.000 0.966 247 R CB -0.296 29.937 30.300 -0.112 0.000 0.869 247 R HN 0.590 nan 8.270 nan 0.000 0.445 248 N N 0.583 119.202 118.700 -0.134 0.000 2.092 248 N HA -0.155 4.586 4.740 0.001 0.000 0.189 248 N C 1.732 177.173 175.510 -0.115 0.000 1.040 248 N CA 1.159 54.144 53.050 -0.109 0.000 0.845 248 N CB -0.674 37.752 38.487 -0.102 0.000 1.017 248 N HN 0.141 nan 8.380 nan 0.000 0.426 249 L N 1.239 122.375 121.223 -0.145 0.000 1.991 249 L HA -0.188 4.152 4.340 0.001 0.000 0.221 249 L C 2.054 178.860 176.870 -0.107 0.000 1.079 249 L CA 1.814 56.573 54.840 -0.135 0.000 0.778 249 L CB -0.622 41.320 42.059 -0.194 0.000 0.893 249 L HN 0.087 nan 8.230 nan 0.000 0.437 250 M N -0.656 118.872 119.600 -0.121 0.000 2.077 250 M HA -0.067 4.414 4.480 0.001 0.000 0.261 250 M C 2.510 178.741 176.300 -0.114 0.000 1.070 250 M CA 1.811 57.039 55.300 -0.119 0.000 1.125 250 M CB -2.033 30.475 32.600 -0.152 0.000 1.339 250 M HN 0.442 nan 8.290 nan 0.000 0.409 251 A N 0.662 123.418 122.820 -0.107 0.000 1.940 251 A HA -0.292 4.029 4.320 0.001 0.000 0.221 251 A C 2.113 179.633 177.584 -0.108 0.000 1.190 251 A CA 2.674 54.654 52.037 -0.096 0.000 0.647 251 A CB -1.282 17.672 19.000 -0.076 0.000 0.821 251 A HN 0.624 nan 8.150 nan 0.000 0.457 252 N N -1.294 117.350 118.700 -0.093 0.000 2.132 252 N HA -0.080 4.660 4.740 0.001 0.000 0.187 252 N C 1.862 177.319 175.510 -0.087 0.000 1.038 252 N CA 1.650 54.650 53.050 -0.085 0.000 0.846 252 N CB -0.332 38.122 38.487 -0.055 0.000 1.012 252 N HN 0.473 nan 8.380 nan 0.000 0.429 253 M N 0.116 119.683 119.600 -0.054 0.000 2.108 253 M HA -0.177 4.303 4.480 0.001 0.000 0.257 253 M C 1.167 177.469 176.300 0.002 0.000 1.071 253 M CA 1.608 56.910 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 -0.424 120.736 121.223 -0.105 0.000 2.509 254 L HA 0.035 4.376 4.340 0.001 0.000 0.222 254 L C 0.618 177.130 176.870 -0.598 0.000 1.123 254 L CA 0.087 54.827 54.840 -0.168 0.000 0.856 254 L CB -0.695 41.313 42.059 -0.085 0.000 0.985 254 L HN 0.538 nan 8.230 nan 0.000 0.456 255 N N 0.538 118.910 118.700 -0.546 0.000 2.726 255 N HA -0.160 4.580 4.740 0.001 0.000 0.253 255 N C -0.863 174.418 175.510 -0.381 0.000 1.059 255 N CA 0.768 53.450 53.050 -0.612 0.000 0.701 255 N CB -0.895 36.786 38.487 -1.344 0.000 0.899 255 N HN 0.236 nan 8.380 nan 0.000 0.548 256 V N -1.946 117.841 119.914 -0.213 0.000 3.087 256 V HA 0.675 4.796 4.120 0.001 0.000 0.306 256 V C 0.389 176.443 176.094 -0.067 0.000 1.187 256 V CA -1.238 60.996 62.300 -0.110 0.000 0.999 256 V CB 1.853 33.636 31.823 -0.066 0.000 1.049 256 V HN 0.231 nan 8.190 nan 0.000 0.431 257 R N 1.457 121.938 120.500 -0.030 0.000 2.643 257 R HA 0.260 4.601 4.340 0.001 0.000 0.270 257 R C 1.183 177.481 176.300 -0.003 0.000 1.061 257 R CA 0.109 56.199 56.100 -0.016 0.000 1.107 257 R CB 0.771 31.070 30.300 -0.001 0.000 0.999 257 R HN 0.891 nan 8.270 nan 0.000 0.460 258 E N 1.914 122.109 120.200 -0.007 0.000 2.147 258 E HA -0.258 4.092 4.350 0.001 0.000 0.199 258 E C 0.945 177.563 176.600 0.029 0.000 1.005 258 E CA 1.525 57.925 56.400 0.000 0.000 0.810 258 E CB 0.051 29.748 29.700 -0.005 0.000 0.736 258 E HN 0.519 nan 8.360 nan 0.000 0.460 259 E N -0.419 119.802 120.200 0.034 0.000 2.501 259 E HA -0.123 4.228 4.350 0.001 0.000 0.203 259 E C 0.521 177.174 176.600 0.089 0.000 1.072 259 E CA 0.492 56.923 56.400 0.052 0.000 0.885 259 E CB -0.141 29.583 29.700 0.040 0.000 0.813 259 E HN 0.190 nan 8.360 nan 0.000 0.556 260 C N 0.571 119.933 119.300 0.104 0.000 2.742 260 C HA 0.384 4.844 4.460 0.001 0.000 0.283 260 C C -0.193 174.909 174.990 0.187 0.000 1.451 260 C CA -0.585 58.553 59.018 0.200 0.000 1.785 260 C CB -0.929 26.910 27.740 0.164 0.000 2.664 260 C HN 0.220 nan 8.230 nan 0.000 0.544 261 L N 0.618 121.915 121.223 0.123 0.000 2.431 261 L HA 0.587 4.927 4.340 0.001 0.000 0.266 261 L C -0.609 176.300 176.870 0.064 0.000 0.978 261 L CA -0.393 54.478 54.840 0.052 0.000 0.822 261 L CB 1.761 43.822 42.059 0.005 0.000 1.310 261 L HN 0.073 nan 8.230 nan 0.000 0.409 262 M N 4.940 124.550 119.600 0.017 0.000 2.085 262 M HA 0.491 4.972 4.480 0.001 0.000 0.309 262 M C -1.293 175.122 176.300 0.193 0.000 0.947 262 M CA -0.322 54.996 55.300 0.030 0.000 0.918 262 M CB 1.924 34.350 32.600 -0.290 0.000 1.504 262 M HN 0.388 nan 8.290 nan 0.000 0.420 263 L N 4.211 125.604 121.223 0.284 0.000 2.319 263 L HA 0.537 4.877 4.340 0.001 0.000 0.281 263 L C -0.529 176.684 176.870 0.571 0.000 1.005 263 L CA -0.577 54.528 54.840 0.442 0.000 0.828 263 L CB 1.356 43.584 42.059 0.282 0.000 1.227 263 L HN 0.581 nan 8.230 nan 0.000 0.415 264 Q N 4.329 124.399 119.800 0.450 0.000 2.345 264 Q HA 0.470 4.810 4.340 0.001 0.000 0.275 264 Q C -2.590 173.220 176.000 -0.318 0.000 1.063 264 Q CA -1.781 54.050 55.803 0.047 0.000 0.819 264 Q CB 3.221 31.945 28.738 -0.023 0.000 1.356 264 Q HN 0.258 nan 8.270 nan 0.000 0.418 265 P HA 0.143 nan 4.420 nan 0.000 0.270 265 P C -2.508 174.453 177.300 -0.566 0.000 1.223 265 P CA -1.032 61.448 63.100 -1.034 0.000 0.785 265 P CB 0.083 30.797 31.700 -1.644 0.000 0.923 266 P HA 0.096 nan 4.420 nan 0.000 0.274 266 P C -0.288 176.797 177.300 -0.359 0.000 1.237 266 P CA -0.187 62.766 63.100 -0.245 0.000 0.793 266 P CB 0.623 32.221 31.700 -0.169 0.000 0.977 267 K N 3.289 123.589 120.400 -0.167 0.000 2.142 267 K HA 0.097 4.418 4.320 0.001 0.000 0.250 267 K C 1.377 177.853 176.600 -0.205 0.000 1.148 267 K CA -0.436 55.757 56.287 -0.157 0.000 1.040 267 K CB -0.433 32.047 32.500 -0.034 0.000 1.569 267 K HN 0.303 nan 8.250 nan 0.000 0.361 268 I N 0.337 120.557 120.570 -0.585 0.000 3.083 268 I HA -0.014 4.157 4.170 0.001 0.000 0.273 268 I C 0.034 176.138 176.117 -0.022 0.000 1.297 268 I CA 0.741 61.574 61.300 -0.778 0.000 1.452 268 I CB -0.751 36.622 38.000 -1.045 0.000 1.078 268 I HN 0.328 nan 8.210 nan 0.000 0.484 269 R N 1.625 122.117 120.500 -0.013 0.000 2.415 269 R HA 0.677 5.017 4.340 0.001 0.000 0.292 269 R C -0.852 175.489 176.300 0.069 0.000 1.295 269 R CA -0.011 56.122 56.100 0.055 0.000 1.137 269 R CB 0.366 30.666 30.300 0.001 0.000 1.135 269 R HN 0.428 nan 8.270 nan 0.000 0.560 270 G N 2.970 111.845 108.800 0.125 0.000 2.093 270 G HA2 0.092 4.052 3.960 0.001 0.000 0.298 270 G HA3 0.092 4.052 3.960 0.001 0.000 0.298 270 G C -0.505 174.466 174.900 0.119 0.000 1.713 270 G CA -0.606 44.551 45.100 0.095 0.000 0.907 270 G HN 0.452 nan 8.290 nan 0.000 0.702 271 L N 2.551 123.819 121.223 0.076 0.000 1.976 271 L HA 0.017 4.357 4.340 0.001 0.000 0.209 271 L C 2.790 179.698 176.870 0.063 0.000 1.071 271 L CA 3.186 58.062 54.840 0.061 0.000 0.746 271 L CB -0.681 41.396 42.059 0.031 0.000 0.890 271 L HN 0.587 nan 8.230 nan 0.000 0.432 272 S N 0.086 115.816 115.700 0.049 0.000 2.378 272 S HA -0.350 4.120 4.470 0.001 0.000 0.229 272 S C 2.031 176.659 174.600 0.047 0.000 1.052 272 S CA 1.717 59.942 58.200 0.042 0.000 1.084 272 S CB -1.030 62.185 63.200 0.025 0.000 0.950 272 S HN 0.718 nan 8.310 nan 0.000 0.440 273 A N 1.817 124.668 122.820 0.051 0.000 1.835 273 A HA 0.114 4.434 4.320 0.001 0.000 0.215 273 A C 2.466 180.108 177.584 0.097 0.000 1.199 273 A CA 2.023 54.084 52.037 0.040 0.000 0.615 273 A CB -1.539 17.537 19.000 0.127 0.000 0.838 273 A HN 0.631 nan 8.150 nan 0.000 0.444 274 A N -0.581 122.381 122.820 0.236 0.000 2.023 274 A HA -0.221 4.099 4.320 0.001 0.000 0.223 274 A C 2.166 179.839 177.584 0.148 0.000 1.180 274 A CA 1.971 54.144 52.037 0.228 0.000 0.659 274 A CB -0.731 18.358 19.000 0.149 0.000 0.817 274 A HN 0.527 nan 8.150 nan 0.000 0.466 275 L N -2.737 118.551 121.223 0.109 0.000 2.131 275 L HA -0.065 4.276 4.340 0.001 0.000 0.206 275 L C 2.388 179.350 176.870 0.153 0.000 1.087 275 L CA 1.124 56.048 54.840 0.139 0.000 0.767 275 L CB -0.491 41.630 42.059 0.103 0.000 0.917 275 L HN 0.498 nan 8.230 nan 0.000 0.441 276 F N 0.328 120.206 119.950 -0.120 0.000 2.115 276 F HA -0.291 4.236 4.527 0.001 0.000 0.300 276 F C 1.929 177.622 175.800 -0.178 0.000 1.092 276 F CA 1.702 59.552 58.000 -0.250 0.000 1.245 276 F CB -0.438 38.234 39.000 -0.547 0.000 0.995 276 F HN 0.033 nan 8.300 nan 0.000 0.481 277 W N -1.526 119.835 121.300 0.102 0.000 2.436 277 W HA -0.117 4.543 4.660 0.001 0.000 0.284 277 W C 2.328 178.842 176.519 -0.007 0.000 1.225 277 W CA 0.416 57.761 57.345 -0.000 0.000 1.271 277 W CB -0.756 28.738 29.460 0.057 0.000 1.114 277 W HN 0.074 nan 8.180 nan 0.000 0.559 278 F N 1.932 121.937 119.950 0.091 0.000 2.098 278 F HA -0.131 4.397 4.527 0.001 0.000 0.294 278 F C 2.576 178.365 175.800 -0.018 0.000 1.107 278 F CA 1.956 59.970 58.000 0.023 0.000 1.234 278 F CB -0.787 38.214 39.000 0.001 0.000 1.002 278 F HN -0.297 nan 8.300 nan 0.000 0.472 279 K N -0.059 120.353 120.400 0.019 0.000 2.059 279 K HA -0.212 4.109 4.320 0.001 0.000 0.212 279 K C 2.155 178.641 176.600 -0.190 0.000 1.050 279 K CA 2.075 58.302 56.287 -0.100 0.000 0.927 279 K CB -0.396 32.076 32.500 -0.045 0.000 0.714 279 K HN 0.298 nan 8.250 nan 0.000 0.447 280 S N 0.645 116.214 115.700 -0.218 0.000 2.356 280 S HA -0.141 4.329 4.470 0.001 0.000 0.223 280 S C 1.918 176.442 174.600 -0.126 0.000 1.032 280 S CA 1.571 59.660 58.200 -0.185 0.000 1.005 280 S CB -0.376 62.696 63.200 -0.213 0.000 0.867 280 S HN 0.632 nan 8.310 nan 0.000 0.449 281 S N 1.512 117.144 115.700 -0.114 0.000 2.528 281 S HA 0.003 4.473 4.470 0.001 0.000 0.244 281 S C 1.524 176.002 174.600 -0.204 0.000 0.982 281 S CA 0.709 58.840 58.200 -0.114 0.000 0.953 281 S CB -0.610 62.535 63.200 -0.091 0.000 0.754 281 S HN 0.399 nan 8.310 nan 0.000 0.529 282 L N 0.731 121.797 121.223 -0.261 0.000 2.168 282 L HA 0.178 4.518 4.340 0.001 0.000 0.203 282 L C 1.735 178.521 176.870 -0.140 0.000 1.078 282 L CA 0.364 55.059 54.840 -0.241 0.000 0.780 282 L CB -0.544 41.349 42.059 -0.276 0.000 0.939 282 L HN 0.311 nan 8.230 nan 0.000 0.451 283 S N 0.839 116.469 115.700 -0.116 0.000 2.560 283 S HA 0.045 4.516 4.470 0.001 0.000 0.284 283 S C -1.192 173.367 174.600 -0.068 0.000 1.327 283 S CA -1.135 57.017 58.200 -0.080 0.000 1.055 283 S CB 0.715 63.874 63.200 -0.068 0.000 0.868 283 S HN 0.038 nan 8.310 nan 0.000 0.506 284 P HA 0.044 nan 4.420 nan 0.000 0.220 284 P C 1.253 178.523 177.300 -0.051 0.000 1.152 284 P CA 1.077 64.145 63.100 -0.053 0.000 0.812 284 P CB -0.186 31.486 31.700 -0.046 0.000 0.792 285 A N 0.160 122.953 122.820 -0.044 0.000 1.986 285 A HA -0.091 4.230 4.320 0.001 0.000 0.220 285 A C 1.361 178.932 177.584 -0.022 0.000 1.171 285 A CA 1.364 53.381 52.037 -0.034 0.000 0.640 285 A CB -1.895 17.084 19.000 -0.035 0.000 0.811 285 A HN 0.227 nan 8.150 nan 0.000 0.451 286 T N 0.752 115.289 114.554 -0.028 0.000 2.930 286 T HA 0.429 4.779 4.350 0.001 0.000 0.306 286 T C -0.064 174.595 174.700 -0.068 0.000 1.045 286 T CA 0.147 62.235 62.100 -0.020 0.000 1.134 286 T CB 0.449 69.304 68.868 -0.023 0.000 0.961 286 T HN 0.240 nan 8.240 nan 0.000 0.545 287 L N 4.181 125.343 121.223 -0.102 0.000 2.265 287 L HA 0.475 4.815 4.340 0.001 0.000 0.289 287 L C 0.312 177.146 176.870 -0.060 0.000 1.033 287 L CA -0.682 54.010 54.840 -0.247 0.000 0.814 287 L CB 0.689 42.402 42.059 -0.577 0.000 1.203 287 L HN 0.546 nan 8.230 nan 0.000 0.423 288 K N 2.557 122.970 120.400 0.021 0.000 2.281 288 K HA 0.693 5.014 4.320 0.001 0.000 0.242 288 K C -0.971 175.780 176.600 0.251 0.000 0.971 288 K CA -0.999 55.343 56.287 0.092 0.000 0.834 288 K CB 2.505 35.052 32.500 0.079 0.000 1.181 288 K HN 0.448 nan 8.250 nan 0.000 0.435 289 H N -0.128 118.952 119.070 0.016 0.000 3.151 289 H HA 0.341 4.897 4.556 0.001 0.000 0.333 289 H C -0.538 174.830 175.328 0.067 0.000 1.093 289 H CA 0.558 56.627 56.048 0.033 0.000 1.342 289 H CB 1.475 31.203 29.762 -0.058 0.000 1.983 289 H HN 0.903 nan 8.280 nan 0.000 0.503 290 G N 1.588 110.177 108.800 -0.352 0.000 2.712 290 G HA2 0.310 4.271 3.960 0.001 0.000 0.683 290 G HA3 0.310 4.271 3.960 0.001 0.000 0.683 290 G C -0.894 174.096 174.900 0.151 0.000 1.320 290 G CA -0.270 44.788 45.100 -0.070 0.000 0.847 290 G HN 1.056 nan 8.290 nan 0.000 0.553 291 A N 0.363 123.219 122.820 0.061 0.000 2.331 291 A HA 0.668 4.988 4.320 0.001 0.000 0.283 291 A C 0.873 178.286 177.584 -0.286 0.000 1.142 291 A CA -0.499 51.506 52.037 -0.054 0.000 0.812 291 A CB 0.600 19.562 19.000 -0.065 0.000 1.074 291 A HN 1.489 nan 8.150 nan 0.000 0.497 292 L N 2.807 123.794 121.223 -0.393 0.000 2.593 292 L HA 0.028 4.369 4.340 0.001 0.000 0.287 292 L C -1.791 174.680 176.870 -0.666 0.000 1.243 292 L CA -0.267 54.132 54.840 -0.735 0.000 0.890 292 L CB -0.426 41.407 42.059 -0.377 0.000 1.134 292 L HN 0.500 nan 8.230 nan 0.000 0.502 293 P HA -0.008 nan 4.420 nan 0.000 0.268 293 P C 0.604 177.674 177.300 -0.384 0.000 1.208 293 P CA -0.101 62.704 63.100 -0.491 0.000 0.777 293 P CB 0.661 32.062 31.700 -0.498 0.000 0.875 294 E N 2.857 122.982 120.200 -0.126 0.000 2.051 294 E HA -0.173 4.177 4.350 0.001 0.000 0.192 294 E C 1.462 178.034 176.600 -0.047 0.000 0.991 294 E CA 1.624 57.986 56.400 -0.062 0.000 0.799 294 E CB -0.760 28.959 29.700 0.033 0.000 0.748 294 E HN 0.604 nan 8.360 nan 0.000 0.449 295 W N 0.493 121.758 121.300 -0.058 0.000 2.480 295 W HA -0.090 4.570 4.660 0.001 0.000 0.257 295 W C 1.368 177.881 176.519 -0.010 0.000 1.235 295 W CA 0.544 57.871 57.345 -0.030 0.000 1.218 295 W CB -0.891 28.557 29.460 -0.020 0.000 1.131 295 W HN 0.106 nan 8.180 nan 0.000 0.606 296 I N 0.458 120.605 120.570 -0.705 0.000 2.556 296 I HA -0.080 4.090 4.170 0.001 0.000 0.251 296 I C 2.957 178.893 176.117 -0.303 0.000 1.105 296 I CA 0.598 61.515 61.300 -0.638 0.000 1.436 296 I CB -0.624 36.865 38.000 -0.851 0.000 1.139 296 I HN -0.188 nan 8.210 nan 0.000 0.438 297 R N 1.694 122.034 120.500 -0.266 0.000 2.083 297 R HA -0.192 4.148 4.340 0.001 0.000 0.237 297 R C 2.364 178.580 176.300 -0.140 0.000 1.137 297 R CA 1.845 57.841 56.100 -0.173 0.000 0.951 297 R CB -0.281 29.936 30.300 -0.140 0.000 0.851 297 R HN 0.342 nan 8.270 nan 0.000 0.434 298 A N 1.031 123.790 122.820 -0.101 0.000 1.873 298 A HA -0.226 4.095 4.320 0.001 0.000 0.218 298 A C 1.991 179.539 177.584 -0.061 0.000 1.193 298 A CA 1.631 53.633 52.037 -0.058 0.000 0.629 298 A CB -0.618 18.374 19.000 -0.013 0.000 0.826 298 A HN 0.522 nan 8.150 nan 0.000 0.447 299 Q N -0.607 119.163 119.800 -0.049 0.000 2.500 299 Q HA -0.055 4.286 4.340 0.001 0.000 0.213 299 Q C 0.378 176.316 176.000 -0.103 0.000 0.974 299 Q CA 1.219 57.000 55.803 -0.037 0.000 0.918 299 Q CB -0.208 28.546 28.738 0.027 0.000 0.980 299 Q HN 0.809 nan 8.270 nan 0.000 0.505 300 T N -2.635 111.810 114.554 -0.182 0.000 3.483 300 T HA 0.330 4.680 4.350 0.001 0.000 0.258 300 T C -0.299 174.214 174.700 -0.311 0.000 1.013 300 T CA -0.509 61.401 62.100 -0.317 0.000 1.078 300 T CB 0.668 69.195 68.868 -0.567 0.000 1.111 300 T HN -0.202 nan 8.240 nan 0.000 0.538 301 T N 2.605 117.049 114.554 -0.182 0.000 3.041 301 T HA 0.363 4.714 4.350 0.001 0.000 0.321 301 T C -0.602 174.047 174.700 -0.086 0.000 1.184 301 T CA -0.940 61.080 62.100 -0.134 0.000 1.050 301 T CB 1.369 70.173 68.868 -0.107 0.000 1.159 301 T HN 0.166 nan 8.240 nan 0.000 0.469 302 L N 4.240 125.422 121.223 -0.069 0.000 2.698 302 L HA 0.132 4.472 4.340 0.001 0.000 0.272 302 L C 0.955 177.804 176.870 -0.036 0.000 1.154 302 L CA 0.506 55.319 54.840 -0.046 0.000 0.964 302 L CB -1.225 40.814 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 4.741 4.740 0.001 0.000 0.220 303 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 303 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667