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 3nfh_1_B DATA FIRST_RESID 177 DATA SEQUENCE QLDEITSNDR PTPLANIDAT DVEQIYPIES IIPKKELQFI RVSSILKEAD DATA SEQUENCE KEKKLELFPY QNNSKYVAKK LDSLTQPSQM TKLQLLYYLS LLLGVYENRR DATA SEQUENCE VNNKTKLLER LNSPPEILVD GILSRFTVIK PXXXXXXXDR SYFIDPQNED DATA SEQUENCE KILCYILAII MHLDNFIVEI TPLAHELNLK PSKVVSLFRV LGAIVKGATV DATA SEQUENCE AQAEAFGIPK STAASYKIAT MKV 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 177 Q HA 0.000 nan 4.340 nan 0.000 0.214 177 Q C 0.000 176.004 176.000 0.006 0.000 1.003 177 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 177 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 178 L N -0.991 120.236 121.223 0.006 0.000 2.509 178 L HA 0.481 4.825 4.340 0.007 0.000 0.222 178 L C 1.646 178.520 176.870 0.008 0.000 1.123 178 L CA 1.782 56.627 54.840 0.007 0.000 0.856 178 L CB -0.973 41.090 42.059 0.006 0.000 0.985 178 L HN 0.271 nan 8.230 nan 0.000 0.456 179 D N 0.542 120.946 120.400 0.007 0.000 2.107 179 D HA -0.093 4.551 4.640 0.007 0.000 0.204 179 D C 1.977 178.281 176.300 0.008 0.000 0.978 179 D CA 1.280 55.285 54.000 0.007 0.000 0.852 179 D CB -0.251 40.553 40.800 0.006 0.000 1.008 179 D HN 0.606 nan 8.370 nan 0.000 0.458 180 E N -1.620 118.584 120.200 0.007 0.000 2.514 180 E HA 0.215 4.569 4.350 0.007 0.000 0.215 180 E C 1.921 178.525 176.600 0.006 0.000 0.946 180 E CA -0.177 56.226 56.400 0.006 0.000 1.038 180 E CB 0.614 30.315 29.700 0.003 0.000 1.069 180 E HN 0.563 nan 8.360 nan 0.000 0.503 181 I N 0.477 121.051 120.570 0.007 0.000 2.270 181 I HA -0.143 4.031 4.170 0.007 0.000 0.239 181 I C 2.555 178.678 176.117 0.010 0.000 1.080 181 I CA 1.545 62.850 61.300 0.008 0.000 1.383 181 I CB -0.075 37.930 38.000 0.008 0.000 1.097 181 I HN 0.099 nan 8.210 nan 0.000 0.420 182 T N -3.431 111.129 114.554 0.010 0.000 3.067 182 T HA 0.006 4.361 4.350 0.007 0.000 0.261 182 T C 1.794 176.503 174.700 0.014 0.000 1.110 182 T CA 1.047 63.154 62.100 0.012 0.000 1.113 182 T CB 0.187 69.061 68.868 0.011 0.000 0.917 182 T HN 0.176 nan 8.240 nan 0.000 0.499 183 S N 1.055 116.764 115.700 0.015 0.000 2.506 183 S HA 0.114 4.588 4.470 0.007 0.000 0.230 183 S C 1.930 176.544 174.600 0.022 0.000 1.066 183 S CA 0.390 58.602 58.200 0.019 0.000 0.940 183 S CB -0.533 62.678 63.200 0.018 0.000 0.818 183 S HN 0.567 nan 8.310 nan 0.000 0.518 184 N N 1.677 120.387 118.700 0.017 0.000 2.453 184 N HA -0.129 4.615 4.740 0.007 0.000 0.183 184 N C 1.287 176.805 175.510 0.013 0.000 1.041 184 N CA 1.552 54.610 53.050 0.014 0.000 0.900 184 N CB -0.169 38.321 38.487 0.004 0.000 0.961 184 N HN 0.562 nan 8.380 nan 0.000 0.443 185 D N 0.103 120.512 120.400 0.015 0.000 2.133 185 D HA -0.252 4.392 4.640 0.007 0.000 0.195 185 D C 0.711 177.023 176.300 0.020 0.000 0.997 185 D CA 1.118 55.127 54.000 0.015 0.000 0.840 185 D CB -0.641 40.169 40.800 0.016 0.000 0.947 185 D HN 0.196 nan 8.370 nan 0.000 0.452 186 R N 1.371 121.888 120.500 0.029 0.000 2.570 186 R HA 0.105 4.449 4.340 0.007 0.000 0.277 186 R C -1.709 174.617 176.300 0.042 0.000 1.039 186 R CA -0.808 55.314 56.100 0.037 0.000 1.065 186 R CB 0.688 31.017 30.300 0.049 0.000 0.964 186 R HN 0.106 nan 8.270 nan 0.000 0.428 187 P HA 0.045 nan 4.420 nan 0.000 0.249 187 P C -0.730 176.637 177.300 0.112 0.000 1.544 187 P CA -0.024 63.114 63.100 0.064 0.000 0.932 187 P CB 0.254 31.981 31.700 0.045 0.000 1.524 188 T N -2.987 111.609 114.554 0.070 0.000 2.944 188 T HA 0.588 4.942 4.350 0.007 0.000 0.284 188 T C -2.849 171.798 174.700 -0.087 0.000 1.010 188 T CA -2.688 59.388 62.100 -0.041 0.000 1.025 188 T CB 0.804 69.637 68.868 -0.058 0.000 1.079 188 T HN -0.217 nan 8.240 nan 0.000 0.516 189 P HA 0.200 nan 4.420 nan 0.000 0.270 189 P C -0.353 176.954 177.300 0.011 0.000 1.223 189 P CA -0.503 62.326 63.100 -0.452 0.000 0.785 189 P CB 0.241 31.511 31.700 -0.718 0.000 0.923 190 L N 1.074 122.350 121.223 0.089 0.000 2.534 190 L HA 0.195 4.539 4.340 0.007 0.000 0.271 190 L C 0.981 177.960 176.870 0.182 0.000 1.178 190 L CA -0.280 54.636 54.840 0.127 0.000 0.907 190 L CB -0.287 41.823 42.059 0.085 0.000 1.164 190 L HN 0.413 nan 8.230 nan 0.000 0.482 191 A N 3.571 126.485 122.820 0.156 0.000 2.351 191 A HA 0.222 4.546 4.320 0.007 0.000 0.257 191 A C 0.123 177.686 177.584 -0.034 0.000 1.087 191 A CA -0.490 51.543 52.037 -0.008 0.000 0.798 191 A CB 0.310 19.237 19.000 -0.120 0.000 1.033 191 A HN 0.730 nan 8.150 nan 0.000 0.488 192 N N 1.367 120.014 118.700 -0.087 0.000 2.437 192 N HA 0.164 4.909 4.740 0.007 0.000 0.243 192 N C 0.789 176.251 175.510 -0.079 0.000 1.041 192 N CA -0.425 52.591 53.050 -0.057 0.000 0.940 192 N CB 0.227 38.686 38.487 -0.047 0.000 1.133 192 N HN 0.564 nan 8.380 nan 0.000 0.506 193 I N -0.475 120.064 120.570 -0.051 0.000 2.614 193 I HA 0.019 4.193 4.170 0.007 0.000 0.258 193 I C 0.174 176.261 176.117 -0.050 0.000 1.189 193 I CA 1.146 62.416 61.300 -0.050 0.000 1.462 193 I CB 0.082 38.065 38.000 -0.030 0.000 1.092 193 I HN 0.167 nan 8.210 nan 0.000 0.442 194 D N 2.254 122.627 120.400 -0.044 0.000 2.339 194 D HA 0.264 4.909 4.640 0.007 0.000 0.217 194 D C 1.081 177.350 176.300 -0.052 0.000 1.050 194 D CA 0.345 54.321 54.000 -0.041 0.000 0.856 194 D CB 0.292 41.075 40.800 -0.028 0.000 0.922 194 D HN 0.466 nan 8.370 nan 0.000 0.518 195 A N 0.870 123.647 122.820 -0.071 0.000 2.546 195 A HA 0.205 4.529 4.320 0.007 0.000 0.243 195 A C 1.411 178.942 177.584 -0.087 0.000 1.063 195 A CA 0.511 52.495 52.037 -0.088 0.000 0.757 195 A CB 0.160 19.083 19.000 -0.129 0.000 0.991 195 A HN 0.202 nan 8.150 nan 0.000 0.503 196 T N -1.380 113.125 114.554 -0.082 0.000 3.003 196 T HA 0.259 4.613 4.350 0.007 0.000 0.261 196 T C -0.185 174.459 174.700 -0.093 0.000 1.003 196 T CA 0.107 62.161 62.100 -0.076 0.000 0.917 196 T CB 0.105 68.941 68.868 -0.054 0.000 1.084 196 T HN 0.548 nan 8.240 nan 0.000 0.522 197 D N 1.636 121.965 120.400 -0.118 0.000 2.619 197 D HA 0.332 4.977 4.640 0.007 0.000 0.241 197 D C 1.653 177.802 176.300 -0.250 0.000 1.087 197 D CA -0.529 53.378 54.000 -0.155 0.000 0.851 197 D CB 2.632 43.360 40.800 -0.121 0.000 1.474 197 D HN 0.028 nan 8.370 nan 0.000 0.478 198 V N 0.285 119.978 119.914 -0.368 0.000 2.380 198 V HA -0.301 3.824 4.120 0.007 0.000 0.251 198 V C 1.610 177.158 176.094 -0.910 0.000 1.063 198 V CA 1.601 63.520 62.300 -0.636 0.000 1.055 198 V CB -0.732 30.624 31.823 -0.779 0.000 0.657 198 V HN 0.402 nan 8.190 nan 0.000 0.455 199 E N 0.319 120.069 120.200 -0.749 0.000 2.153 199 E HA -0.163 4.191 4.350 0.007 0.000 0.194 199 E C 2.263 178.819 176.600 -0.074 0.000 0.988 199 E CA 1.417 57.592 56.400 -0.376 0.000 0.811 199 E CB -0.279 29.384 29.700 -0.062 0.000 0.746 199 E HN 0.639 nan 8.360 nan 0.000 0.466 200 Q N -0.388 119.336 119.800 -0.127 0.000 2.424 200 Q HA 0.105 4.450 4.340 0.007 0.000 0.204 200 Q C 2.028 177.974 176.000 -0.090 0.000 0.933 200 Q CA 0.285 56.058 55.803 -0.051 0.000 0.929 200 Q CB 0.226 28.930 28.738 -0.057 0.000 1.037 200 Q HN 0.411 nan 8.270 nan 0.000 0.511 201 I N -0.344 120.107 120.570 -0.197 0.000 2.127 201 I HA -0.262 3.912 4.170 0.007 0.000 0.241 201 I C 0.177 176.042 176.117 -0.419 0.000 1.075 201 I CA 1.378 62.466 61.300 -0.355 0.000 1.334 201 I CB -0.058 37.661 38.000 -0.469 0.000 1.040 201 I HN 0.051 nan 8.210 nan 0.000 0.405 202 Y N 1.011 121.373 120.300 0.103 0.000 2.842 202 Y HA 0.383 4.936 4.550 0.005 0.000 0.334 202 Y C -2.329 173.718 175.900 0.246 0.000 1.019 202 Y CA -3.649 54.541 58.100 0.151 0.000 1.258 202 Y CB -0.261 38.302 38.460 0.172 0.000 1.106 202 Y HN -0.035 nan 8.280 nan 0.000 0.545 203 P HA 0.030 nan 4.420 nan 0.000 0.270 203 P C 1.090 178.464 177.300 0.124 0.000 1.223 203 P CA -0.188 63.021 63.100 0.181 0.000 0.785 203 P CB 1.153 32.913 31.700 0.099 0.000 0.923 204 I N 1.706 122.293 120.570 0.028 0.000 2.194 204 I HA -0.259 3.915 4.170 0.007 0.000 0.246 204 I C 2.052 178.174 176.117 0.007 0.000 1.093 204 I CA 1.961 63.233 61.300 -0.047 0.000 1.355 204 I CB -1.667 36.287 38.000 -0.076 0.000 1.046 204 I HN 0.568 nan 8.210 nan 0.000 0.413 205 E N 1.489 121.706 120.200 0.027 0.000 2.204 205 E HA -0.199 4.156 4.350 0.007 0.000 0.195 205 E C 2.028 178.669 176.600 0.068 0.000 0.990 205 E CA 1.685 58.107 56.400 0.037 0.000 0.821 205 E CB -0.447 29.272 29.700 0.032 0.000 0.750 205 E HN 0.583 nan 8.360 nan 0.000 0.477 206 S N 0.673 116.423 115.700 0.083 0.000 2.436 206 S HA -0.029 4.445 4.470 0.007 0.000 0.228 206 S C 1.980 176.638 174.600 0.098 0.000 1.014 206 S CA 0.509 58.767 58.200 0.096 0.000 0.950 206 S CB -0.364 62.907 63.200 0.118 0.000 0.784 206 S HN 0.312 nan 8.310 nan 0.000 0.504 207 I N 0.437 121.062 120.570 0.092 0.000 2.339 207 I HA 0.374 4.548 4.170 0.007 0.000 0.245 207 I C 0.917 177.239 176.117 0.342 0.000 1.096 207 I CA 0.725 62.133 61.300 0.178 0.000 1.408 207 I CB 0.178 38.243 38.000 0.108 0.000 1.092 207 I HN 0.315 nan 8.210 nan 0.000 0.423 208 I N 1.091 121.731 120.570 0.117 0.000 2.548 208 I HA 0.371 4.545 4.170 0.007 0.000 0.287 208 I C -2.680 173.430 176.117 -0.012 0.000 1.103 208 I CA -2.203 59.080 61.300 -0.029 0.000 1.049 208 I CB 2.194 39.957 38.000 -0.395 0.000 1.232 208 I HN -0.236 nan 8.210 nan 0.000 0.429 209 P HA 0.108 nan 4.420 nan 0.000 0.266 209 P C -0.108 177.194 177.300 0.003 0.000 1.195 209 P CA -0.047 63.067 63.100 0.025 0.000 0.768 209 P CB 0.548 32.272 31.700 0.040 0.000 0.838 210 K N 2.369 122.772 120.400 0.006 0.000 2.152 210 K HA -0.218 4.106 4.320 0.007 0.000 0.206 210 K C 1.789 178.392 176.600 0.005 0.000 1.048 210 K CA 1.480 57.763 56.287 -0.006 0.000 0.933 210 K CB -0.125 32.371 32.500 -0.006 0.000 0.721 210 K HN 0.434 nan 8.250 nan 0.000 0.447 211 K N 1.322 121.745 120.400 0.038 0.000 2.147 211 K HA -0.182 4.142 4.320 0.007 0.000 0.205 211 K C 1.580 178.299 176.600 0.198 0.000 1.049 211 K CA 1.441 57.782 56.287 0.090 0.000 0.936 211 K CB 0.179 32.739 32.500 0.100 0.000 0.722 211 K HN 0.213 nan 8.250 nan 0.000 0.446 212 E N 0.130 120.418 120.200 0.148 0.000 2.102 212 E HA -0.114 4.241 4.350 0.007 0.000 0.190 212 E C 1.883 178.568 176.600 0.141 0.000 0.971 212 E CA 0.335 56.858 56.400 0.205 0.000 0.821 212 E CB -0.014 29.717 29.700 0.053 0.000 0.777 212 E HN 0.127 nan 8.360 nan 0.000 0.460 213 L N 2.235 123.450 121.223 -0.012 0.000 2.129 213 L HA -0.275 4.070 4.340 0.007 0.000 0.212 213 L C 2.514 179.344 176.870 -0.067 0.000 1.087 213 L CA 1.910 56.706 54.840 -0.073 0.000 0.757 213 L CB -0.456 41.549 42.059 -0.090 0.000 0.896 213 L HN 0.138 nan 8.230 nan 0.000 0.434 214 Q N -1.729 118.017 119.800 -0.091 0.000 2.226 214 Q HA -0.243 4.102 4.340 0.007 0.000 0.204 214 Q C 1.803 177.610 176.000 -0.323 0.000 0.975 214 Q CA 1.882 57.551 55.803 -0.222 0.000 0.866 214 Q CB -0.758 27.803 28.738 -0.295 0.000 0.915 214 Q HN 0.528 nan 8.270 nan 0.000 0.440 215 F N 1.298 121.199 119.950 -0.081 0.000 2.748 215 F HA 0.222 4.753 4.527 0.007 0.000 0.299 215 F C 0.715 176.429 175.800 -0.143 0.000 1.154 215 F CA 0.178 58.129 58.000 -0.082 0.000 1.446 215 F CB 0.269 39.243 39.000 -0.044 0.000 1.112 215 F HN -0.010 nan 8.300 nan 0.000 0.584 216 I N 1.688 122.210 120.570 -0.081 0.000 2.282 216 I HA 0.179 4.354 4.170 0.007 0.000 0.290 216 I C -0.030 175.923 176.117 -0.273 0.000 1.090 216 I CA -0.121 61.007 61.300 -0.286 0.000 1.231 216 I CB 0.225 38.060 38.000 -0.275 0.000 1.434 216 I HN -0.132 nan 8.210 nan 0.000 0.487 217 R N 4.986 125.316 120.500 -0.282 0.000 2.229 217 R HA 0.288 4.632 4.340 0.007 0.000 0.332 217 R C 0.724 176.896 176.300 -0.215 0.000 0.989 217 R CA -0.273 55.710 56.100 -0.196 0.000 0.842 217 R CB 1.887 32.107 30.300 -0.133 0.000 1.119 217 R HN 0.614 nan 8.270 nan 0.000 0.456 218 V N -0.580 119.240 119.914 -0.157 0.000 3.427 218 V HA 0.095 4.219 4.120 0.007 0.000 0.305 218 V C 1.321 177.378 176.094 -0.061 0.000 1.412 218 V CA 0.177 62.404 62.300 -0.122 0.000 1.086 218 V CB 0.971 32.739 31.823 -0.092 0.000 0.964 218 V HN 0.526 nan 8.190 nan 0.000 0.439 219 S N 2.686 118.353 115.700 -0.054 0.000 2.365 219 S HA -0.229 4.245 4.470 0.007 0.000 0.225 219 S C 2.242 176.832 174.600 -0.017 0.000 1.039 219 S CA 2.231 60.413 58.200 -0.029 0.000 1.033 219 S CB -0.473 62.708 63.200 -0.031 0.000 0.887 219 S HN 1.001 nan 8.310 nan 0.000 0.447 220 S N 1.584 117.269 115.700 -0.024 0.000 2.399 220 S HA -0.044 4.431 4.470 0.007 0.000 0.231 220 S C 1.759 176.363 174.600 0.006 0.000 1.022 220 S CA 0.925 59.120 58.200 -0.008 0.000 0.983 220 S CB -0.707 62.487 63.200 -0.010 0.000 0.803 220 S HN 0.482 nan 8.310 nan 0.000 0.480 221 I N 1.217 121.786 120.570 -0.001 0.000 2.202 221 I HA -0.134 4.041 4.170 0.007 0.000 0.242 221 I C 2.525 178.677 176.117 0.057 0.000 1.091 221 I CA 1.208 62.529 61.300 0.035 0.000 1.368 221 I CB -0.397 37.612 38.000 0.014 0.000 1.058 221 I HN 0.272 nan 8.210 nan 0.000 0.410 222 L N 0.529 121.776 121.223 0.040 0.000 1.994 222 L HA -0.253 4.091 4.340 0.007 0.000 0.208 222 L C 2.608 179.497 176.870 0.032 0.000 1.071 222 L CA 1.546 56.409 54.840 0.040 0.000 0.745 222 L CB -0.594 41.481 42.059 0.027 0.000 0.892 222 L HN 0.195 nan 8.230 nan 0.000 0.431 223 K N 0.399 120.813 120.400 0.022 0.000 2.281 223 K HA -0.183 4.142 4.320 0.007 0.000 0.203 223 K C 0.653 177.267 176.600 0.024 0.000 1.046 223 K CA 0.603 56.901 56.287 0.018 0.000 0.938 223 K CB 0.100 32.606 32.500 0.011 0.000 0.737 223 K HN 0.010 nan 8.250 nan 0.000 0.458 224 E N -0.236 119.983 120.200 0.033 0.000 2.257 224 E HA 0.086 4.440 4.350 0.007 0.000 0.278 224 E C 0.098 176.721 176.600 0.038 0.000 1.049 224 E CA 0.083 56.506 56.400 0.037 0.000 0.876 224 E CB 1.421 31.151 29.700 0.050 0.000 1.035 224 E HN 0.225 nan 8.360 nan 0.000 0.419 225 A N 4.598 127.436 122.820 0.030 0.000 1.903 225 A HA -0.012 4.312 4.320 0.007 0.000 0.213 225 A C 0.438 178.039 177.584 0.028 0.000 1.185 225 A CA 0.985 53.038 52.037 0.027 0.000 0.628 225 A CB -0.392 18.620 19.000 0.020 0.000 0.830 225 A HN 0.731 nan 8.150 nan 0.000 0.446 226 D N -0.456 119.961 120.400 0.028 0.000 2.264 226 D HA 0.142 4.786 4.640 0.007 0.000 0.250 226 D C 0.476 176.796 176.300 0.033 0.000 1.113 226 D CA -0.409 53.607 54.000 0.026 0.000 0.871 226 D CB 1.538 42.349 40.800 0.020 0.000 1.167 226 D HN 0.216 nan 8.370 nan 0.000 0.447 227 K N 2.040 122.455 120.400 0.027 0.000 2.113 227 K HA -0.263 4.061 4.320 0.007 0.000 0.208 227 K C 1.687 178.303 176.600 0.027 0.000 1.047 227 K CA 1.512 57.815 56.287 0.026 0.000 0.928 227 K CB 0.096 32.601 32.500 0.009 0.000 0.716 227 K HN 0.610 nan 8.250 nan 0.000 0.446 228 E N 0.519 120.731 120.200 0.019 0.000 2.077 228 E HA -0.213 4.142 4.350 0.007 0.000 0.193 228 E C 1.627 178.248 176.600 0.036 0.000 0.989 228 E CA 1.463 57.873 56.400 0.017 0.000 0.800 228 E CB 0.170 29.876 29.700 0.009 0.000 0.746 228 E HN 0.239 nan 8.360 nan 0.000 0.452 229 K N 0.214 120.640 120.400 0.043 0.000 2.155 229 K HA -0.083 4.241 4.320 0.007 0.000 0.203 229 K C 2.188 178.841 176.600 0.088 0.000 1.052 229 K CA 0.883 57.203 56.287 0.055 0.000 0.948 229 K CB 0.052 32.578 32.500 0.042 0.000 0.728 229 K HN 0.019 nan 8.250 nan 0.000 0.448 230 K N 0.978 121.441 120.400 0.105 0.000 2.009 230 K HA -0.116 4.208 4.320 0.007 0.000 0.210 230 K C 2.091 178.871 176.600 0.300 0.000 1.049 230 K CA 1.247 57.640 56.287 0.177 0.000 0.929 230 K CB -0.203 32.400 32.500 0.171 0.000 0.714 230 K HN 0.080 nan 8.250 nan 0.000 0.440 231 L N 1.113 122.454 121.223 0.196 0.000 2.079 231 L HA -0.215 4.129 4.340 0.007 0.000 0.210 231 L C 2.160 179.159 176.870 0.216 0.000 1.081 231 L CA 1.341 56.273 54.840 0.152 0.000 0.752 231 L CB -0.365 41.688 42.059 -0.011 0.000 0.896 231 L HN 0.260 nan 8.230 nan 0.000 0.433 232 E N -0.058 120.226 120.200 0.141 0.000 2.265 232 E HA -0.175 4.179 4.350 0.007 0.000 0.196 232 E C 2.124 178.800 176.600 0.126 0.000 0.996 232 E CA 0.731 57.192 56.400 0.102 0.000 0.832 232 E CB -0.027 29.710 29.700 0.061 0.000 0.756 232 E HN 0.533 nan 8.360 nan 0.000 0.491 233 L N 0.124 121.447 121.223 0.167 0.000 2.492 233 L HA 0.043 4.387 4.340 0.007 0.000 0.223 233 L C 0.441 177.334 176.870 0.038 0.000 1.132 233 L CA -0.210 54.687 54.840 0.094 0.000 0.850 233 L CB -0.010 42.078 42.059 0.047 0.000 0.966 233 L HN -0.010 nan 8.230 nan 0.000 0.454 234 F N 1.335 121.296 119.950 0.019 0.000 2.459 234 F HA 0.119 4.650 4.527 0.007 0.000 0.346 234 F C -0.936 174.770 175.800 -0.157 0.000 1.128 234 F CA -1.842 56.103 58.000 -0.093 0.000 1.268 234 F CB 0.057 39.011 39.000 -0.076 0.000 1.161 234 F HN -0.161 nan 8.300 nan 0.000 0.583 235 P HA -0.146 nan 4.420 nan 0.000 0.237 235 P C -0.740 176.595 177.300 0.059 0.000 1.178 235 P CA 1.321 64.332 63.100 -0.148 0.000 0.766 235 P CB 0.051 31.533 31.700 -0.364 0.000 0.876 236 Y N 0.287 120.555 120.300 -0.054 0.000 2.354 236 Y HA 0.316 4.870 4.550 0.007 0.000 0.330 236 Y C 1.048 176.945 175.900 -0.005 0.000 1.011 236 Y CA -0.806 57.274 58.100 -0.034 0.000 1.099 236 Y CB 1.389 39.816 38.460 -0.055 0.000 1.179 236 Y HN -0.359 nan 8.280 nan 0.000 0.442 237 Q N 3.079 122.620 119.800 -0.432 0.000 2.134 237 Q HA -0.029 4.316 4.340 0.007 0.000 0.195 237 Q C 1.207 176.883 176.000 -0.540 0.000 0.958 237 Q CA 1.205 56.782 55.803 -0.376 0.000 0.840 237 Q CB 0.001 28.627 28.738 -0.187 0.000 0.918 237 Q HN 0.805 nan 8.270 nan 0.000 0.467 238 N N 1.687 119.897 118.700 -0.817 0.000 2.037 238 N HA -0.160 4.585 4.740 0.007 0.000 0.196 238 N C 0.567 175.869 175.510 -0.346 0.000 1.034 238 N CA 1.318 54.056 53.050 -0.521 0.000 0.861 238 N CB -0.102 38.171 38.487 -0.357 0.000 1.039 238 N HN 0.086 nan 8.380 nan 0.000 0.427 239 N N -0.634 117.848 118.700 -0.364 0.000 2.564 239 N HA 0.183 4.927 4.740 0.007 0.000 0.248 239 N C -0.991 174.484 175.510 -0.058 0.000 0.986 239 N CA -0.294 52.713 53.050 -0.071 0.000 0.921 239 N CB 0.816 39.369 38.487 0.109 0.000 1.136 239 N HN 0.076 nan 8.380 nan 0.000 0.509 240 S N 2.637 118.282 115.700 -0.092 0.000 2.754 240 S HA 0.243 4.717 4.470 0.007 0.000 0.247 240 S C 0.889 175.437 174.600 -0.086 0.000 1.031 240 S CA -0.391 57.743 58.200 -0.108 0.000 1.014 240 S CB 0.092 63.188 63.200 -0.173 0.000 0.918 240 S HN 0.446 nan 8.310 nan 0.000 0.519 241 K N 0.440 120.821 120.400 -0.031 0.000 1.985 241 K HA -0.088 4.237 4.320 0.007 0.000 0.210 241 K C 1.632 178.227 176.600 -0.007 0.000 1.047 241 K CA 1.832 58.115 56.287 -0.008 0.000 0.932 241 K CB -0.443 32.070 32.500 0.022 0.000 0.716 241 K HN 0.497 nan 8.250 nan 0.000 0.439 242 Y N 1.670 121.940 120.300 -0.049 0.000 2.181 242 Y HA -0.264 4.290 4.550 0.008 0.000 0.288 242 Y C 2.032 177.889 175.900 -0.071 0.000 1.146 242 Y CA 1.164 59.240 58.100 -0.040 0.000 1.164 242 Y CB -0.259 38.182 38.460 -0.031 0.000 0.982 242 Y HN -0.215 nan 8.280 nan 0.000 0.515 243 V N 0.374 120.234 119.914 -0.090 0.000 2.255 243 V HA -0.368 3.756 4.120 0.007 0.000 0.247 243 V C 2.664 178.565 176.094 -0.322 0.000 1.051 243 V CA 2.023 64.164 62.300 -0.265 0.000 1.018 243 V CB -1.576 29.988 31.823 -0.432 0.000 0.641 243 V HN 0.573 nan 8.190 nan 0.000 0.445 244 A N -0.601 122.070 122.820 -0.249 0.000 1.972 244 A HA -0.261 4.063 4.320 0.007 0.000 0.219 244 A C 2.349 179.833 177.584 -0.166 0.000 1.169 244 A CA 2.138 54.062 52.037 -0.190 0.000 0.635 244 A CB -0.465 18.457 19.000 -0.130 0.000 0.810 244 A HN 0.552 nan 8.150 nan 0.000 0.446 245 K N -0.486 119.793 120.400 -0.202 0.000 2.025 245 K HA -0.133 4.191 4.320 0.007 0.000 0.207 245 K C 1.640 178.103 176.600 -0.228 0.000 1.049 245 K CA 1.317 57.485 56.287 -0.199 0.000 0.933 245 K CB -0.094 32.270 32.500 -0.225 0.000 0.714 245 K HN 0.193 nan 8.250 nan 0.000 0.438 246 K N 0.917 121.107 120.400 -0.350 0.000 2.228 246 K HA -0.071 4.253 4.320 0.007 0.000 0.202 246 K C 2.057 178.592 176.600 -0.109 0.000 1.051 246 K CA 0.308 56.444 56.287 -0.253 0.000 0.960 246 K CB -0.355 31.944 32.500 -0.336 0.000 0.743 246 K HN 0.127 nan 8.250 nan 0.000 0.458 247 L N 2.621 123.779 121.223 -0.107 0.000 2.051 247 L HA -0.245 4.099 4.340 0.007 0.000 0.214 247 L C 1.540 178.413 176.870 0.005 0.000 1.076 247 L CA 1.943 56.769 54.840 -0.024 0.000 0.758 247 L CB -0.588 41.435 42.059 -0.060 0.000 0.890 247 L HN 0.180 nan 8.230 nan 0.000 0.433 248 D N -1.202 119.186 120.400 -0.021 0.000 2.123 248 D HA -0.156 4.489 4.640 0.007 0.000 0.196 248 D C 2.082 178.386 176.300 0.006 0.000 0.992 248 D CA 1.704 55.701 54.000 -0.005 0.000 0.833 248 D CB -0.003 40.787 40.800 -0.017 0.000 0.954 248 D HN 0.399 nan 8.370 nan 0.000 0.455 249 S N 0.293 115.994 115.700 0.000 0.000 2.453 249 S HA -0.010 4.465 4.470 0.007 0.000 0.231 249 S C 1.252 175.871 174.600 0.032 0.000 1.005 249 S CA 0.286 58.494 58.200 0.014 0.000 0.949 249 S CB 0.098 63.304 63.200 0.010 0.000 0.774 249 S HN 0.222 nan 8.310 nan 0.000 0.510 250 L N 2.750 123.999 121.223 0.042 0.000 2.353 250 L HA 0.331 4.675 4.340 0.007 0.000 0.269 250 L C 0.975 177.881 176.870 0.061 0.000 1.085 250 L CA -0.314 54.563 54.840 0.061 0.000 0.938 250 L CB 0.091 42.203 42.059 0.088 0.000 1.312 250 L HN 0.195 nan 8.230 nan 0.000 0.429 251 T N -3.285 111.297 114.554 0.047 0.000 2.986 251 T HA 0.189 4.543 4.350 0.007 0.000 0.264 251 T C 0.663 175.384 174.700 0.035 0.000 0.964 251 T CA -0.323 61.802 62.100 0.041 0.000 0.895 251 T CB 0.504 69.392 68.868 0.033 0.000 1.163 251 T HN 0.239 nan 8.240 nan 0.000 0.517 252 Q N 1.486 121.307 119.800 0.034 0.000 2.235 252 Q HA 0.397 4.742 4.340 0.007 0.000 0.256 252 Q C -2.188 173.829 176.000 0.028 0.000 0.951 252 Q CA -2.595 53.224 55.803 0.028 0.000 0.890 252 Q CB 1.681 30.435 28.738 0.027 0.000 1.279 252 Q HN 0.022 nan 8.270 nan 0.000 0.444 253 P HA -0.149 nan 4.420 nan 0.000 0.221 253 P C 1.062 178.374 177.300 0.019 0.000 1.145 253 P CA 1.333 64.443 63.100 0.016 0.000 0.795 253 P CB 0.262 31.968 31.700 0.010 0.000 0.775 254 S N -1.055 114.659 115.700 0.023 0.000 2.474 254 S HA -0.137 4.338 4.470 0.007 0.000 0.235 254 S C 1.557 176.179 174.600 0.037 0.000 0.997 254 S CA 0.766 58.983 58.200 0.028 0.000 0.949 254 S CB -0.903 62.315 63.200 0.029 0.000 0.766 254 S HN 0.293 nan 8.310 nan 0.000 0.517 255 Q N -0.212 119.612 119.800 0.040 0.000 2.220 255 Q HA 0.343 4.688 4.340 0.007 0.000 0.205 255 Q C 1.308 177.339 176.000 0.052 0.000 0.865 255 Q CA -0.346 55.488 55.803 0.052 0.000 0.960 255 Q CB -0.009 28.763 28.738 0.057 0.000 1.097 255 Q HN 0.420 nan 8.270 nan 0.000 0.493 256 M N -0.013 119.609 119.600 0.036 0.000 2.082 256 M HA -0.170 4.314 4.480 0.007 0.000 0.258 256 M C 1.818 178.134 176.300 0.028 0.000 1.069 256 M CA 1.762 57.077 55.300 0.025 0.000 1.102 256 M CB -0.953 31.650 32.600 0.005 0.000 1.336 256 M HN 0.203 nan 8.290 nan 0.000 0.404 257 T N 0.449 115.019 114.554 0.027 0.000 2.746 257 T HA -0.153 4.202 4.350 0.007 0.000 0.267 257 T C 1.922 176.651 174.700 0.050 0.000 1.039 257 T CA 1.317 63.431 62.100 0.025 0.000 1.142 257 T CB -0.128 68.751 68.868 0.018 0.000 0.866 257 T HN 0.375 nan 8.240 nan 0.000 0.444 258 K N 0.313 120.756 120.400 0.071 0.000 2.057 258 K HA -0.029 4.295 4.320 0.007 0.000 0.207 258 K C 2.167 178.847 176.600 0.132 0.000 1.049 258 K CA 0.863 57.211 56.287 0.101 0.000 0.931 258 K CB -0.341 32.222 32.500 0.105 0.000 0.714 258 K HN 0.121 nan 8.250 nan 0.000 0.440 259 L N 1.864 123.160 121.223 0.122 0.000 2.083 259 L HA -0.193 4.152 4.340 0.007 0.000 0.209 259 L C 2.041 179.015 176.870 0.173 0.000 1.083 259 L CA 1.700 56.636 54.840 0.159 0.000 0.752 259 L CB -0.384 41.745 42.059 0.117 0.000 0.899 259 L HN 0.171 nan 8.230 nan 0.000 0.433 260 Q N -1.034 118.828 119.800 0.103 0.000 2.124 260 Q HA -0.171 4.173 4.340 0.007 0.000 0.202 260 Q C 2.270 178.388 176.000 0.196 0.000 0.977 260 Q CA 1.585 57.440 55.803 0.087 0.000 0.850 260 Q CB -0.191 28.549 28.738 0.002 0.000 0.901 260 Q HN 0.513 nan 8.270 nan 0.000 0.429 261 L N 0.009 121.338 121.223 0.176 0.000 2.093 261 L HA -0.186 4.159 4.340 0.007 0.000 0.208 261 L C 2.296 179.345 176.870 0.299 0.000 1.085 261 L CA 0.471 55.441 54.840 0.217 0.000 0.755 261 L CB -0.317 41.824 42.059 0.137 0.000 0.904 261 L HN 0.269 nan 8.230 nan 0.000 0.435 262 L N -0.976 120.434 121.223 0.312 0.000 2.056 262 L HA -0.253 4.091 4.340 0.007 0.000 0.207 262 L C 2.434 179.596 176.870 0.486 0.000 1.078 262 L CA 1.666 56.732 54.840 0.376 0.000 0.749 262 L CB -0.634 41.652 42.059 0.377 0.000 0.901 262 L HN 0.165 nan 8.230 nan 0.000 0.433 263 Y N -1.696 118.814 120.300 0.351 0.000 2.145 263 Y HA -0.361 4.193 4.550 0.007 0.000 0.286 263 Y C 2.496 178.555 175.900 0.265 0.000 1.145 263 Y CA 2.147 60.399 58.100 0.253 0.000 1.148 263 Y CB -0.438 38.025 38.460 0.005 0.000 0.981 263 Y HN 0.306 nan 8.280 nan 0.000 0.507 264 Y N 0.400 120.914 120.300 0.356 0.000 2.224 264 Y HA -0.265 4.289 4.550 0.007 0.000 0.289 264 Y C 2.368 178.324 175.900 0.093 0.000 1.146 264 Y CA 1.630 59.858 58.100 0.214 0.000 1.182 264 Y CB -0.679 37.891 38.460 0.182 0.000 0.983 264 Y HN 0.332 nan 8.280 nan 0.000 0.524 265 L N -1.073 120.234 121.223 0.140 0.000 2.012 265 L HA -0.253 4.091 4.340 0.007 0.000 0.210 265 L C 2.720 179.562 176.870 -0.047 0.000 1.073 265 L CA 2.135 56.980 54.840 0.008 0.000 0.748 265 L CB -0.831 41.283 42.059 0.091 0.000 0.891 265 L HN 0.287 nan 8.230 nan 0.000 0.431 266 S N -0.489 115.243 115.700 0.054 0.000 2.359 266 S HA -0.236 4.239 4.470 0.007 0.000 0.224 266 S C 1.975 176.544 174.600 -0.051 0.000 1.035 266 S CA 1.773 60.012 58.200 0.066 0.000 1.018 266 S CB -0.496 62.817 63.200 0.188 0.000 0.876 266 S HN 0.451 nan 8.310 nan 0.000 0.448 267 L N 1.632 122.755 121.223 -0.167 0.000 2.017 267 L HA 0.077 4.422 4.340 0.007 0.000 0.208 267 L C 2.193 178.845 176.870 -0.363 0.000 1.073 267 L CA 1.720 56.415 54.840 -0.243 0.000 0.745 267 L CB -0.835 41.098 42.059 -0.211 0.000 0.894 267 L HN 0.410 nan 8.230 nan 0.000 0.432 268 L N -1.312 119.624 121.223 -0.479 0.000 2.079 268 L HA -0.229 4.115 4.340 0.007 0.000 0.210 268 L C 2.489 179.145 176.870 -0.357 0.000 1.081 268 L CA 0.987 55.521 54.840 -0.510 0.000 0.752 268 L CB -0.689 41.032 42.059 -0.562 0.000 0.896 268 L HN 0.338 nan 8.230 nan 0.000 0.433 269 L N 0.192 121.245 121.223 -0.283 0.000 2.083 269 L HA -0.085 4.259 4.340 0.007 0.000 0.209 269 L C 2.362 178.943 176.870 -0.481 0.000 1.083 269 L CA 2.009 56.714 54.840 -0.224 0.000 0.752 269 L CB -1.008 41.005 42.059 -0.077 0.000 0.899 269 L HN 0.146 nan 8.230 nan 0.000 0.433 270 G N -1.393 106.931 108.800 -0.794 0.000 2.418 270 G HA2 -0.185 3.779 3.960 0.007 0.000 0.217 270 G HA3 -0.185 3.779 3.960 0.007 0.000 0.217 270 G C 1.512 176.013 174.900 -0.665 0.000 1.158 270 G CA 1.019 45.294 45.100 -1.375 0.000 0.771 270 G HN 0.319 nan 8.290 nan 0.000 0.545 271 V N -0.226 119.440 119.914 -0.414 0.000 2.358 271 V HA -0.164 3.961 4.120 0.007 0.000 0.246 271 V C 2.262 178.227 176.094 -0.216 0.000 1.047 271 V CA 1.702 63.836 62.300 -0.277 0.000 1.035 271 V CB -0.695 30.951 31.823 -0.295 0.000 0.658 271 V HN 0.473 nan 8.190 nan 0.000 0.452 272 Y N 1.408 121.517 120.300 -0.319 0.000 2.145 272 Y HA -0.207 4.348 4.550 0.008 0.000 0.286 272 Y C 2.533 178.315 175.900 -0.196 0.000 1.145 272 Y CA 2.032 59.990 58.100 -0.237 0.000 1.148 272 Y CB -0.163 38.160 38.460 -0.228 0.000 0.981 272 Y HN 0.324 nan 8.280 nan 0.000 0.507 273 E N -0.374 119.690 120.200 -0.227 0.000 2.338 273 E HA -0.146 4.208 4.350 0.007 0.000 0.197 273 E C 0.524 176.995 176.600 -0.215 0.000 1.007 273 E CA 0.716 56.986 56.400 -0.216 0.000 0.849 273 E CB -0.115 29.555 29.700 -0.050 0.000 0.774 273 E HN 0.539 nan 8.360 nan 0.000 0.506 274 N N 1.028 119.592 118.700 -0.227 0.000 2.389 274 N HA 0.032 4.776 4.740 0.007 0.000 0.260 274 N C 1.038 176.468 175.510 -0.134 0.000 1.191 274 N CA -0.050 52.914 53.050 -0.142 0.000 0.885 274 N CB 0.495 38.923 38.487 -0.098 0.000 1.162 274 N HN 0.240 nan 8.380 nan 0.000 0.512 275 R N 0.526 120.898 120.500 -0.212 0.000 2.193 275 R HA -0.012 4.333 4.340 0.007 0.000 0.229 275 R C 1.233 177.473 176.300 -0.101 0.000 1.110 275 R CA 0.825 56.822 56.100 -0.171 0.000 0.988 275 R CB -0.195 29.930 30.300 -0.292 0.000 0.871 275 R HN 0.081 nan 8.270 nan 0.000 0.458 276 R N 1.024 121.462 120.500 -0.104 0.000 2.276 276 R HA 0.132 4.477 4.340 0.007 0.000 0.203 276 R C 0.222 176.474 176.300 -0.079 0.000 1.017 276 R CA 0.182 56.241 56.100 -0.069 0.000 1.010 276 R CB 0.188 30.449 30.300 -0.064 0.000 0.900 276 R HN -0.009 nan 8.270 nan 0.000 0.469 277 V N 3.348 123.213 119.914 -0.083 0.000 2.585 277 V HA -0.071 4.053 4.120 0.007 0.000 0.296 277 V C 0.781 176.697 176.094 -0.298 0.000 1.035 277 V CA 0.352 62.586 62.300 -0.110 0.000 1.084 277 V CB 1.082 32.884 31.823 -0.034 0.000 0.953 277 V HN 0.468 nan 8.190 nan 0.000 0.483 278 N N 2.601 121.067 118.700 -0.391 0.000 2.184 278 N HA 0.060 4.804 4.740 0.007 0.000 0.206 278 N C -0.014 175.032 175.510 -0.773 0.000 1.151 278 N CA -0.398 52.231 53.050 -0.702 0.000 0.878 278 N CB 0.244 38.533 38.487 -0.329 0.000 1.014 278 N HN 0.716 nan 8.380 nan 0.000 0.512 279 N N -0.398 118.072 118.700 -0.384 0.000 2.277 279 N HA 0.123 4.867 4.740 0.007 0.000 0.286 279 N C -0.154 175.490 175.510 0.224 0.000 1.140 279 N CA -0.659 52.380 53.050 -0.019 0.000 0.799 279 N CB 2.304 40.779 38.487 -0.019 0.000 1.596 279 N HN -0.048 nan 8.380 nan 0.000 0.473 280 K N 0.692 121.259 120.400 0.279 0.000 2.063 280 K HA -0.117 4.208 4.320 0.007 0.000 0.208 280 K C 1.095 177.754 176.600 0.097 0.000 1.048 280 K CA 2.149 58.545 56.287 0.181 0.000 0.928 280 K CB -0.153 32.408 32.500 0.101 0.000 0.713 280 K HN 0.654 nan 8.250 nan 0.000 0.442 281 T N 0.821 115.416 114.554 0.069 0.000 2.674 281 T HA -0.167 4.187 4.350 0.007 0.000 0.265 281 T C 1.783 176.505 174.700 0.037 0.000 1.039 281 T CA 1.705 63.830 62.100 0.041 0.000 1.150 281 T CB -0.151 68.734 68.868 0.028 0.000 0.864 281 T HN 0.299 nan 8.240 nan 0.000 0.427 282 K N 0.343 120.763 120.400 0.033 0.000 2.097 282 K HA -0.029 4.296 4.320 0.007 0.000 0.205 282 K C 2.197 178.819 176.600 0.035 0.000 1.050 282 K CA 0.707 57.007 56.287 0.022 0.000 0.938 282 K CB -0.319 32.181 32.500 0.001 0.000 0.718 282 K HN 0.114 nan 8.250 nan 0.000 0.442 283 L N 1.404 122.664 121.223 0.063 0.000 2.012 283 L HA -0.167 4.178 4.340 0.007 0.000 0.210 283 L C 1.783 178.678 176.870 0.042 0.000 1.073 283 L CA 1.690 56.569 54.840 0.067 0.000 0.748 283 L CB -0.490 41.641 42.059 0.121 0.000 0.891 283 L HN 0.227 nan 8.230 nan 0.000 0.431 284 L N -0.712 120.536 121.223 0.041 0.000 2.127 284 L HA -0.227 4.117 4.340 0.007 0.000 0.211 284 L C 2.447 179.339 176.870 0.036 0.000 1.089 284 L CA 1.371 56.231 54.840 0.033 0.000 0.757 284 L CB -0.614 41.463 42.059 0.029 0.000 0.899 284 L HN 0.399 nan 8.230 nan 0.000 0.434 285 E N -0.377 119.844 120.200 0.034 0.000 2.204 285 E HA -0.137 4.218 4.350 0.007 0.000 0.194 285 E C 2.098 178.723 176.600 0.041 0.000 0.989 285 E CA 0.500 56.919 56.400 0.032 0.000 0.824 285 E CB 0.106 29.821 29.700 0.024 0.000 0.756 285 E HN 0.361 nan 8.360 nan 0.000 0.477 286 R N 0.104 120.635 120.500 0.052 0.000 2.275 286 R HA 0.144 4.489 4.340 0.007 0.000 0.199 286 R C 0.754 177.132 176.300 0.131 0.000 0.989 286 R CA 0.332 56.481 56.100 0.083 0.000 1.016 286 R CB 0.027 30.373 30.300 0.076 0.000 0.918 286 R HN 0.158 nan 8.270 nan 0.000 0.473 287 L N 0.631 121.912 121.223 0.096 0.000 2.352 287 L HA 0.309 4.653 4.340 0.007 0.000 0.269 287 L C 0.438 177.355 176.870 0.078 0.000 1.034 287 L CA -0.858 54.047 54.840 0.109 0.000 0.806 287 L CB 0.961 43.055 42.059 0.058 0.000 1.244 287 L HN -0.165 nan 8.230 nan 0.000 0.447 288 N N 0.478 119.223 118.700 0.075 0.000 3.322 288 N HA 0.083 4.827 4.740 0.007 0.000 0.290 288 N C -0.486 175.059 175.510 0.058 0.000 1.297 288 N CA -0.132 52.951 53.050 0.055 0.000 1.167 288 N CB -0.097 38.419 38.487 0.048 0.000 1.434 288 N HN 0.584 nan 8.380 nan 0.000 0.526 289 S N 0.561 116.294 115.700 0.055 0.000 3.477 289 S HA -0.133 4.342 4.470 0.007 0.000 0.371 289 S C -2.198 172.454 174.600 0.086 0.000 0.965 289 S CA 0.191 58.426 58.200 0.060 0.000 1.239 289 S CB -1.583 61.649 63.200 0.053 0.000 0.918 289 S HN 0.604 nan 8.310 nan 0.000 0.498 290 P HA 0.394 nan 4.420 nan 0.000 0.274 290 P C -2.580 174.791 177.300 0.120 0.000 1.237 290 P CA -1.557 61.639 63.100 0.159 0.000 0.793 290 P CB -0.298 31.483 31.700 0.136 0.000 0.977 291 P HA 0.044 nan 4.420 nan 0.000 0.261 291 P C 1.009 178.309 177.300 0.000 0.000 1.183 291 P CA 0.316 63.451 63.100 0.058 0.000 0.761 291 P CB 0.282 32.032 31.700 0.082 0.000 0.785 292 E N 2.874 123.053 120.200 -0.036 0.000 2.130 292 E HA -0.230 4.125 4.350 0.007 0.000 0.196 292 E C 1.576 178.117 176.600 -0.099 0.000 0.998 292 E CA 0.832 57.200 56.400 -0.053 0.000 0.806 292 E CB -0.254 29.418 29.700 -0.047 0.000 0.738 292 E HN 0.472 nan 8.360 nan 0.000 0.459 293 I N 0.408 120.854 120.570 -0.206 0.000 2.264 293 I HA -0.300 3.874 4.170 0.007 0.000 0.248 293 I C 1.865 177.898 176.117 -0.140 0.000 1.111 293 I CA 1.048 62.184 61.300 -0.273 0.000 1.382 293 I CB 0.081 37.697 38.000 -0.639 0.000 1.060 293 I HN 0.190 nan 8.210 nan 0.000 0.418 294 L N -0.722 120.466 121.223 -0.058 0.000 2.093 294 L HA -0.164 4.180 4.340 0.007 0.000 0.208 294 L C 2.478 179.389 176.870 0.069 0.000 1.085 294 L CA 0.779 55.669 54.840 0.084 0.000 0.755 294 L CB -0.705 41.480 42.059 0.209 0.000 0.904 294 L HN 0.108 nan 8.230 nan 0.000 0.435 295 V N -0.282 119.638 119.914 0.010 0.000 2.307 295 V HA -0.264 3.860 4.120 0.007 0.000 0.245 295 V C 2.135 178.196 176.094 -0.056 0.000 1.045 295 V CA 1.800 64.079 62.300 -0.035 0.000 1.024 295 V CB -0.519 31.281 31.823 -0.037 0.000 0.651 295 V HN 0.400 nan 8.190 nan 0.000 0.449 296 D N 0.859 121.228 120.400 -0.052 0.000 2.123 296 D HA -0.139 4.505 4.640 0.007 0.000 0.196 296 D C 2.222 178.503 176.300 -0.032 0.000 0.992 296 D CA 1.761 55.727 54.000 -0.055 0.000 0.833 296 D CB -0.674 40.089 40.800 -0.061 0.000 0.954 296 D HN 0.466 nan 8.370 nan 0.000 0.455 297 G N 0.684 109.484 108.800 0.001 0.000 2.440 297 G HA2 -0.222 3.743 3.960 0.007 0.000 0.218 297 G HA3 -0.222 3.743 3.960 0.007 0.000 0.218 297 G C 1.830 176.797 174.900 0.111 0.000 1.154 297 G CA 0.446 45.578 45.100 0.053 0.000 0.767 297 G HN 0.274 nan 8.290 nan 0.000 0.552 298 I N 0.414 121.044 120.570 0.100 0.000 2.252 298 I HA -0.105 4.070 4.170 0.007 0.000 0.245 298 I C 2.671 178.827 176.117 0.065 0.000 1.102 298 I CA 0.642 62.013 61.300 0.118 0.000 1.385 298 I CB -0.168 37.741 38.000 -0.150 0.000 1.064 298 I HN 0.117 nan 8.210 nan 0.000 0.414 299 L N 0.239 121.402 121.223 -0.100 0.000 2.083 299 L HA -0.188 4.157 4.340 0.007 0.000 0.209 299 L C 2.711 179.515 176.870 -0.111 0.000 1.083 299 L CA 1.663 56.370 54.840 -0.221 0.000 0.752 299 L CB -0.764 41.091 42.059 -0.340 0.000 0.899 299 L HN 0.374 nan 8.230 nan 0.000 0.433 300 S N -0.466 115.203 115.700 -0.052 0.000 2.461 300 S HA -0.070 4.404 4.470 0.007 0.000 0.228 300 S C 1.936 176.502 174.600 -0.057 0.000 1.005 300 S CA 0.385 58.560 58.200 -0.041 0.000 0.942 300 S CB -0.104 63.079 63.200 -0.029 0.000 0.776 300 S HN 0.432 nan 8.310 nan 0.000 0.514 301 R N -0.956 119.507 120.500 -0.061 0.000 2.344 301 R HA 0.365 4.709 4.340 0.007 0.000 0.209 301 R C 0.187 176.231 176.300 -0.427 0.000 0.886 301 R CA 0.228 56.180 56.100 -0.247 0.000 1.040 301 R CB 0.160 30.256 30.300 -0.339 0.000 1.114 301 R HN 0.474 nan 8.270 nan 0.000 0.547 302 F N 0.249 120.100 119.950 -0.166 0.000 2.729 302 F HA 0.175 4.706 4.527 0.006 0.000 0.315 302 F C 0.627 176.334 175.800 -0.155 0.000 1.102 302 F CA -0.368 57.523 58.000 -0.182 0.000 1.204 302 F CB 1.315 40.179 39.000 -0.226 0.000 1.052 302 F HN -0.181 nan 8.300 nan 0.000 0.551 303 T N -1.756 112.800 114.554 0.003 0.000 2.864 303 T HA 0.739 5.093 4.350 0.007 0.000 0.299 303 T C -1.007 173.709 174.700 0.026 0.000 1.166 303 T CA -0.757 61.344 62.100 0.001 0.000 1.007 303 T CB 1.937 70.774 68.868 -0.052 0.000 1.219 303 T HN -0.260 nan 8.240 nan 0.000 0.506 304 V N 2.426 122.396 119.914 0.093 0.000 2.435 304 V HA 0.489 4.613 4.120 0.007 0.000 0.290 304 V C 0.300 176.501 176.094 0.178 0.000 1.030 304 V CA -1.001 61.371 62.300 0.120 0.000 0.881 304 V CB 1.282 33.194 31.823 0.149 0.000 0.983 304 V HN 0.882 nan 8.190 nan 0.000 0.445 305 I N 3.939 124.586 120.570 0.127 0.000 2.496 305 I HA 0.184 4.359 4.170 0.007 0.000 0.285 305 I C 0.657 176.841 176.117 0.113 0.000 1.080 305 I CA -0.085 61.294 61.300 0.131 0.000 1.404 305 I CB 0.720 38.770 38.000 0.084 0.000 1.403 305 I HN 0.560 nan 8.210 nan 0.000 0.539 306 K N 7.920 128.384 120.400 0.106 0.000 2.349 306 K HA 0.245 4.569 4.320 0.007 0.000 0.289 306 K C -1.853 174.767 176.600 0.035 0.000 1.064 306 K CA -1.314 55.007 56.287 0.057 0.000 0.947 306 K CB 0.135 32.651 32.500 0.026 0.000 1.007 306 K HN 0.408 nan 8.250 nan 0.000 0.478 316 R N 0.574 121.117 120.500 0.072 0.000 2.399 316 R HA 0.374 4.718 4.340 0.007 0.000 0.324 316 R C -0.244 176.150 176.300 0.156 0.000 1.030 316 R CA -0.304 55.860 56.100 0.107 0.000 0.984 316 R CB 0.450 30.819 30.300 0.114 0.000 0.961 316 R HN 0.275 nan 8.270 nan 0.000 0.433 317 S N 3.627 119.390 115.700 0.105 0.000 2.499 317 S HA 0.393 4.867 4.470 0.007 0.000 0.279 317 S C -0.894 173.792 174.600 0.143 0.000 1.219 317 S CA -0.701 57.534 58.200 0.059 0.000 1.062 317 S CB 0.267 63.468 63.200 0.002 0.000 0.978 317 S HN 0.594 nan 8.310 nan 0.000 0.489 318 Y N 2.563 122.895 120.300 0.053 0.000 2.669 318 Y HA 0.852 5.406 4.550 0.007 0.000 0.335 318 Y C -1.488 174.512 175.900 0.168 0.000 1.116 318 Y CA -1.758 56.394 58.100 0.086 0.000 1.081 318 Y CB 0.893 39.383 38.460 0.050 0.000 1.297 318 Y HN 0.502 nan 8.280 nan 0.000 0.484 319 F N 2.094 122.159 119.950 0.192 0.000 2.574 319 F HA 0.667 5.198 4.527 0.007 0.000 0.313 319 F C -1.857 174.044 175.800 0.167 0.000 1.130 319 F CA -2.032 56.021 58.000 0.089 0.000 0.936 319 F CB 1.541 40.556 39.000 0.025 0.000 1.219 319 F HN 0.526 nan 8.300 nan 0.000 0.445 320 I N 6.399 126.723 120.570 -0.409 0.000 2.307 320 I HA 0.180 4.355 4.170 0.007 0.000 0.287 320 I C -0.515 175.037 176.117 -0.941 0.000 1.054 320 I CA -0.722 60.316 61.300 -0.436 0.000 1.218 320 I CB 0.363 38.277 38.000 -0.143 0.000 1.398 320 I HN 0.547 nan 8.210 nan 0.000 0.475 321 D N 7.186 127.026 120.400 -0.934 0.000 2.398 321 D HA 0.164 4.808 4.640 0.007 0.000 0.247 321 D C -2.001 174.133 176.300 -0.276 0.000 1.227 321 D CA -2.071 51.482 54.000 -0.744 0.000 0.980 321 D CB 0.368 40.983 40.800 -0.309 0.000 1.106 321 D HN 0.109 nan 8.370 nan 0.000 0.493 322 P HA -0.154 nan 4.420 nan 0.000 0.218 322 P C 1.377 178.662 177.300 -0.024 0.000 1.148 322 P CA 1.426 64.503 63.100 -0.038 0.000 0.822 322 P CB 0.157 31.862 31.700 0.009 0.000 0.784 323 Q N -0.979 118.804 119.800 -0.027 0.000 2.049 323 Q HA -0.076 4.268 4.340 0.007 0.000 0.198 323 Q C 1.904 177.898 176.000 -0.010 0.000 0.971 323 Q CA 1.114 56.910 55.803 -0.011 0.000 0.833 323 Q CB -1.028 27.706 28.738 -0.007 0.000 0.896 323 Q HN 0.324 nan 8.270 nan 0.000 0.434 324 N N 1.067 119.745 118.700 -0.037 0.000 2.289 324 N HA -0.165 4.580 4.740 0.007 0.000 0.184 324 N C 1.628 177.163 175.510 0.041 0.000 1.016 324 N CA 0.778 53.825 53.050 -0.005 0.000 0.872 324 N CB -0.041 38.421 38.487 -0.042 0.000 0.973 324 N HN 0.414 nan 8.380 nan 0.000 0.433 325 E N 0.647 120.853 120.200 0.010 0.000 2.051 325 E HA -0.159 4.195 4.350 0.007 0.000 0.192 325 E C 0.707 177.364 176.600 0.096 0.000 0.991 325 E CA 1.087 57.536 56.400 0.083 0.000 0.799 325 E CB 0.151 29.885 29.700 0.057 0.000 0.748 325 E HN 0.225 nan 8.360 nan 0.000 0.449 326 D N 0.157 120.581 120.400 0.041 0.000 2.183 326 D HA -0.134 4.510 4.640 0.007 0.000 0.203 326 D C 1.756 178.065 176.300 0.016 0.000 0.969 326 D CA 0.709 54.707 54.000 -0.002 0.000 0.842 326 D CB -0.105 40.692 40.800 -0.005 0.000 0.957 326 D HN 0.160 nan 8.370 nan 0.000 0.484 327 K N 0.790 121.235 120.400 0.075 0.000 2.057 327 K HA -0.103 4.221 4.320 0.007 0.000 0.207 327 K C 2.205 178.956 176.600 0.252 0.000 1.049 327 K CA 0.748 57.138 56.287 0.171 0.000 0.931 327 K CB -0.085 32.487 32.500 0.121 0.000 0.714 327 K HN 0.058 nan 8.250 nan 0.000 0.440 328 I N 1.319 121.970 120.570 0.136 0.000 2.163 328 I HA -0.333 3.841 4.170 0.007 0.000 0.243 328 I C 2.237 178.274 176.117 -0.134 0.000 1.085 328 I CA 1.282 62.516 61.300 -0.110 0.000 1.347 328 I CB -0.289 37.610 38.000 -0.169 0.000 1.044 328 I HN 0.199 nan 8.210 nan 0.000 0.408 329 L N -0.310 120.797 121.223 -0.194 0.000 2.056 329 L HA -0.231 4.113 4.340 0.007 0.000 0.207 329 L C 2.728 179.477 176.870 -0.202 0.000 1.078 329 L CA 1.116 55.769 54.840 -0.311 0.000 0.749 329 L CB -0.710 41.096 42.059 -0.423 0.000 0.901 329 L HN 0.404 nan 8.230 nan 0.000 0.433 330 C N -1.177 118.075 119.300 -0.080 0.000 2.425 330 C HA -0.186 4.279 4.460 0.007 0.000 0.277 330 C C 2.693 177.656 174.990 -0.045 0.000 1.280 330 C CA 0.326 59.296 59.018 -0.081 0.000 1.744 330 C CB -0.863 26.860 27.740 -0.029 0.000 1.989 330 C HN 0.436 nan 8.230 nan 0.000 0.491 331 Y N 0.792 121.044 120.300 -0.080 0.000 2.263 331 Y HA -0.036 4.519 4.550 0.007 0.000 0.292 331 Y C 2.304 178.157 175.900 -0.077 0.000 1.130 331 Y CA 1.159 59.245 58.100 -0.023 0.000 1.179 331 Y CB -0.566 37.974 38.460 0.134 0.000 0.998 331 Y HN 0.275 nan 8.280 nan 0.000 0.532 332 I N -0.540 120.023 120.570 -0.012 0.000 2.163 332 I HA -0.349 3.826 4.170 0.007 0.000 0.243 332 I C 2.084 178.105 176.117 -0.161 0.000 1.085 332 I CA 1.455 62.678 61.300 -0.129 0.000 1.347 332 I CB -0.504 37.353 38.000 -0.239 0.000 1.044 332 I HN 0.177 nan 8.210 nan 0.000 0.408 333 L N 0.252 121.341 121.223 -0.224 0.000 2.093 333 L HA -0.175 4.169 4.340 0.007 0.000 0.208 333 L C 2.818 179.670 176.870 -0.030 0.000 1.085 333 L CA 1.138 55.831 54.840 -0.246 0.000 0.755 333 L CB -0.793 40.904 42.059 -0.602 0.000 0.904 333 L HN 0.244 nan 8.230 nan 0.000 0.435 334 A N 0.517 123.293 122.820 -0.073 0.000 1.902 334 A HA -0.171 4.153 4.320 0.007 0.000 0.217 334 A C 2.220 179.896 177.584 0.154 0.000 1.181 334 A CA 1.449 53.478 52.037 -0.013 0.000 0.623 334 A CB -0.599 18.246 19.000 -0.258 0.000 0.818 334 A HN 0.338 nan 8.150 nan 0.000 0.443 335 I N -0.362 120.268 120.570 0.100 0.000 2.179 335 I HA -0.275 3.899 4.170 0.007 0.000 0.242 335 I C 2.277 178.457 176.117 0.104 0.000 1.088 335 I CA 1.404 62.784 61.300 0.134 0.000 1.357 335 I CB -0.340 37.727 38.000 0.111 0.000 1.051 335 I HN 0.300 nan 8.210 nan 0.000 0.409 336 I N -0.189 120.387 120.570 0.011 0.000 2.208 336 I HA -0.330 3.845 4.170 0.007 0.000 0.245 336 I C 2.608 178.722 176.117 -0.005 0.000 1.097 336 I CA 1.196 62.489 61.300 -0.011 0.000 1.363 336 I CB -0.319 37.599 38.000 -0.137 0.000 1.051 336 I HN 0.249 nan 8.210 nan 0.000 0.413 337 M N -0.199 119.378 119.600 -0.039 0.000 2.106 337 M HA -0.245 4.239 4.480 0.007 0.000 0.259 337 M C 2.421 178.157 176.300 -0.941 0.000 1.068 337 M CA 1.936 57.024 55.300 -0.352 0.000 1.100 337 M CB -1.433 31.082 32.600 -0.142 0.000 1.351 337 M HN 0.359 nan 8.290 nan 0.000 0.404 338 H N -0.270 118.472 119.070 -0.546 0.000 2.326 338 H HA -0.019 4.541 4.556 0.008 0.000 0.301 338 H C 2.220 177.410 175.328 -0.231 0.000 1.081 338 H CA 1.341 57.129 56.048 -0.432 0.000 1.334 338 H CB -0.188 29.564 29.762 -0.017 0.000 1.385 338 H HN 0.359 nan 8.280 nan 0.000 0.504 339 L N 0.385 121.639 121.223 0.052 0.000 2.141 339 L HA -0.125 4.219 4.340 0.007 0.000 0.209 339 L C 0.949 177.860 176.870 0.068 0.000 1.094 339 L CA 0.948 55.853 54.840 0.107 0.000 0.763 339 L CB -0.154 42.037 42.059 0.220 0.000 0.908 339 L HN 0.073 nan 8.230 nan 0.000 0.437 340 D N -0.171 120.232 120.400 0.006 0.000 2.358 340 D HA 0.060 4.705 4.640 0.007 0.000 0.224 340 D C -0.098 176.185 176.300 -0.029 0.000 1.123 340 D CA -0.048 53.967 54.000 0.026 0.000 0.833 340 D CB -0.218 40.618 40.800 0.059 0.000 0.946 340 D HN 0.185 nan 8.370 nan 0.000 0.505 341 N N -0.060 118.568 118.700 -0.119 0.000 2.725 341 N HA -0.271 4.473 4.740 0.007 0.000 0.251 341 N C -0.506 175.044 175.510 0.067 0.000 1.031 341 N CA 0.150 53.187 53.050 -0.022 0.000 0.720 341 N CB -1.486 37.070 38.487 0.115 0.000 0.930 341 N HN 0.151 nan 8.380 nan 0.000 0.543 342 F N -3.704 116.253 119.950 0.011 0.000 2.914 342 F HA -0.272 4.259 4.527 0.006 0.000 0.304 342 F C 0.056 175.840 175.800 -0.028 0.000 0.712 342 F CA 0.657 58.641 58.000 -0.027 0.000 1.211 342 F CB -1.641 37.330 39.000 -0.048 0.000 1.515 342 F HN 0.235 nan 8.300 nan 0.000 0.350 343 I N 0.417 121.020 120.570 0.055 0.000 2.468 343 I HA 0.527 4.701 4.170 0.007 0.000 0.284 343 I C -0.585 175.541 176.117 0.015 0.000 1.038 343 I CA -0.923 60.425 61.300 0.080 0.000 1.083 343 I CB 1.808 39.944 38.000 0.226 0.000 1.223 343 I HN -0.264 nan 8.210 nan 0.000 0.443 344 V N 5.291 125.125 119.914 -0.134 0.000 2.588 344 V HA 0.317 4.441 4.120 0.007 0.000 0.304 344 V C -0.190 175.750 176.094 -0.257 0.000 1.042 344 V CA -0.748 61.441 62.300 -0.185 0.000 0.877 344 V CB 2.152 33.813 31.823 -0.271 0.000 0.996 344 V HN 0.655 nan 8.190 nan 0.000 0.425 345 E N 3.971 123.999 120.200 -0.287 0.000 2.194 345 E HA 0.291 4.646 4.350 0.007 0.000 0.284 345 E C 0.514 176.976 176.600 -0.230 0.000 1.035 345 E CA -0.491 55.695 56.400 -0.357 0.000 0.836 345 E CB 1.357 30.851 29.700 -0.344 0.000 1.070 345 E HN 0.462 nan 8.360 nan 0.000 0.401 346 I N 2.168 122.575 120.570 -0.272 0.000 2.142 346 I HA -0.245 3.930 4.170 0.007 0.000 0.240 346 I C 2.084 178.135 176.117 -0.110 0.000 1.078 346 I CA 1.447 62.671 61.300 -0.126 0.000 1.343 346 I CB -1.033 36.893 38.000 -0.124 0.000 1.046 346 I HN 0.564 nan 8.210 nan 0.000 0.405 347 T N 2.100 116.527 114.554 -0.213 0.000 2.622 347 T HA -0.095 4.259 4.350 0.007 0.000 0.266 347 T C -0.294 174.414 174.700 0.014 0.000 1.047 347 T CA 2.008 64.050 62.100 -0.096 0.000 1.159 347 T CB -1.209 67.586 68.868 -0.121 0.000 0.863 347 T HN 0.229 nan 8.240 nan 0.000 0.422 348 P HA 0.011 nan 4.420 nan 0.000 0.217 348 P C 1.574 178.950 177.300 0.127 0.000 1.150 348 P CA 0.547 63.705 63.100 0.097 0.000 0.832 348 P CB -0.148 31.604 31.700 0.086 0.000 0.787 349 L N -0.185 121.087 121.223 0.083 0.000 2.056 349 L HA -0.061 4.284 4.340 0.007 0.000 0.207 349 L C 2.322 179.214 176.870 0.038 0.000 1.078 349 L CA 1.926 56.816 54.840 0.083 0.000 0.749 349 L CB -1.506 40.599 42.059 0.076 0.000 0.901 349 L HN -0.115 nan 8.230 nan 0.000 0.433 350 A N -1.304 121.533 122.820 0.028 0.000 1.883 350 A HA -0.317 4.008 4.320 0.007 0.000 0.217 350 A C 2.424 180.019 177.584 0.019 0.000 1.186 350 A CA 1.932 53.972 52.037 0.004 0.000 0.624 350 A CB -1.177 17.828 19.000 0.010 0.000 0.822 350 A HN 0.724 nan 8.150 nan 0.000 0.444 351 H N -0.044 119.029 119.070 0.004 0.000 2.321 351 H HA -0.121 4.439 4.556 0.007 0.000 0.300 351 H C 1.885 177.227 175.328 0.023 0.000 1.087 351 H CA 2.056 58.113 56.048 0.014 0.000 1.319 351 H CB -0.089 29.685 29.762 0.020 0.000 1.379 351 H HN 0.626 nan 8.280 nan 0.000 0.501 352 E N 0.253 120.444 120.200 -0.015 0.000 2.153 352 E HA -0.083 4.271 4.350 0.007 0.000 0.194 352 E C 2.283 178.845 176.600 -0.064 0.000 0.988 352 E CA 0.834 57.221 56.400 -0.022 0.000 0.811 352 E CB 0.124 29.916 29.700 0.154 0.000 0.746 352 E HN 0.466 nan 8.360 nan 0.000 0.466 353 L N 0.474 121.654 121.223 -0.072 0.000 2.592 353 L HA 0.091 4.435 4.340 0.007 0.000 0.227 353 L C -0.079 176.744 176.870 -0.079 0.000 1.127 353 L CA -0.197 54.590 54.840 -0.088 0.000 0.884 353 L CB -0.090 41.883 42.059 -0.143 0.000 1.065 353 L HN 0.108 nan 8.230 nan 0.000 0.457 354 N N 1.057 119.693 118.700 -0.107 0.000 2.740 354 N HA -0.161 4.583 4.740 0.007 0.000 0.248 354 N C -0.700 174.792 175.510 -0.030 0.000 1.062 354 N CA 0.846 53.850 53.050 -0.076 0.000 0.704 354 N CB -1.570 36.893 38.487 -0.040 0.000 0.968 354 N HN 0.298 nan 8.380 nan 0.000 0.547 355 L N -0.204 120.991 121.223 -0.047 0.000 2.354 355 L HA 0.408 4.752 4.340 0.007 0.000 0.269 355 L C 0.903 177.757 176.870 -0.026 0.000 1.005 355 L CA -0.851 53.964 54.840 -0.042 0.000 0.819 355 L CB 1.858 43.858 42.059 -0.099 0.000 1.311 355 L HN -0.126 nan 8.230 nan 0.000 0.423 356 K N 2.099 122.490 120.400 -0.016 0.000 2.448 356 K HA 0.060 4.384 4.320 0.007 0.000 0.278 356 K C -1.607 174.983 176.600 -0.015 0.000 1.009 356 K CA -1.225 55.058 56.287 -0.007 0.000 0.995 356 K CB 1.014 33.513 32.500 -0.002 0.000 0.917 356 K HN 0.246 nan 8.250 nan 0.000 0.481 357 P HA -0.226 nan 4.420 nan 0.000 0.216 357 P C 1.097 178.391 177.300 -0.011 0.000 1.150 357 P CA 1.344 64.438 63.100 -0.011 0.000 0.843 357 P CB 0.173 31.868 31.700 -0.009 0.000 0.787 358 S N -0.651 115.045 115.700 -0.007 0.000 2.423 358 S HA -0.164 4.310 4.470 0.007 0.000 0.231 358 S C 2.004 176.598 174.600 -0.011 0.000 1.014 358 S CA 1.127 59.325 58.200 -0.004 0.000 0.965 358 S CB -0.847 62.353 63.200 -0.000 0.000 0.785 358 S HN 0.126 nan 8.310 nan 0.000 0.495 359 K N 0.905 121.291 120.400 -0.025 0.000 2.103 359 K HA 0.044 4.369 4.320 0.007 0.000 0.204 359 K C 1.889 178.440 176.600 -0.081 0.000 1.052 359 K CA 1.177 57.436 56.287 -0.046 0.000 0.945 359 K CB -0.242 32.228 32.500 -0.049 0.000 0.722 359 K HN 0.306 nan 8.250 nan 0.000 0.443 360 V N 0.732 120.597 119.914 -0.083 0.000 2.343 360 V HA -0.222 3.902 4.120 0.007 0.000 0.247 360 V C 2.294 178.381 176.094 -0.011 0.000 1.051 360 V CA 1.435 63.661 62.300 -0.123 0.000 1.036 360 V CB -0.220 31.562 31.823 -0.068 0.000 0.654 360 V HN 0.136 nan 8.190 nan 0.000 0.451 361 V N -0.305 119.640 119.914 0.052 0.000 2.255 361 V HA -0.293 3.832 4.120 0.007 0.000 0.247 361 V C 2.702 178.844 176.094 0.081 0.000 1.051 361 V CA 2.536 64.895 62.300 0.098 0.000 1.018 361 V CB -0.763 31.086 31.823 0.044 0.000 0.641 361 V HN 0.611 nan 8.190 nan 0.000 0.445 362 S N -0.534 115.180 115.700 0.025 0.000 2.359 362 S HA -0.176 4.298 4.470 0.007 0.000 0.224 362 S C 1.927 176.529 174.600 0.003 0.000 1.035 362 S CA 1.915 60.123 58.200 0.014 0.000 1.018 362 S CB -0.372 62.825 63.200 -0.004 0.000 0.876 362 S HN 0.481 nan 8.310 nan 0.000 0.448 363 L N -0.277 120.911 121.223 -0.059 0.000 2.093 363 L HA -0.043 4.301 4.340 0.007 0.000 0.208 363 L C 2.297 179.116 176.870 -0.084 0.000 1.085 363 L CA 1.097 55.867 54.840 -0.117 0.000 0.755 363 L CB -0.569 41.349 42.059 -0.235 0.000 0.904 363 L HN 0.295 nan 8.230 nan 0.000 0.435 364 F N 0.492 120.423 119.950 -0.031 0.000 2.171 364 F HA -0.171 4.359 4.527 0.005 0.000 0.300 364 F C 2.701 178.508 175.800 0.011 0.000 1.090 364 F CA 1.252 59.243 58.000 -0.015 0.000 1.293 364 F CB -0.475 38.511 39.000 -0.023 0.000 1.013 364 F HN -0.070 nan 8.300 nan 0.000 0.486 365 R N -0.528 120.085 120.500 0.188 0.000 2.092 365 R HA -0.107 4.237 4.340 0.007 0.000 0.231 365 R C 2.169 178.528 176.300 0.097 0.000 1.119 365 R CA 1.345 57.516 56.100 0.117 0.000 0.970 365 R CB -0.735 29.612 30.300 0.077 0.000 0.864 365 R HN 0.127 nan 8.270 nan 0.000 0.440 366 V N 1.406 121.364 119.914 0.073 0.000 2.392 366 V HA -0.222 3.903 4.120 0.007 0.000 0.249 366 V C 2.107 178.255 176.094 0.091 0.000 1.059 366 V CA 1.565 63.901 62.300 0.058 0.000 1.051 366 V CB -0.362 31.474 31.823 0.023 0.000 0.658 366 V HN 0.305 nan 8.190 nan 0.000 0.455 367 L N 0.102 121.397 121.223 0.120 0.000 2.465 367 L HA 0.135 4.479 4.340 0.007 0.000 0.224 367 L C 1.845 178.885 176.870 0.283 0.000 1.145 367 L CA 1.104 56.062 54.840 0.196 0.000 0.834 367 L CB -0.405 41.768 42.059 0.189 0.000 0.944 367 L HN 0.574 nan 8.230 nan 0.000 0.451 368 G N -0.872 108.041 108.800 0.187 0.000 2.176 368 G HA2 -0.236 3.728 3.960 0.007 0.000 0.232 368 G HA3 -0.236 3.728 3.960 0.007 0.000 0.232 368 G C 0.389 175.358 174.900 0.114 0.000 0.986 368 G CA -0.100 45.080 45.100 0.133 0.000 0.643 368 G HN 0.499 nan 8.290 nan 0.000 0.522 369 A N -0.280 122.629 122.820 0.149 0.000 2.386 369 A HA 0.687 5.011 4.320 0.007 0.000 0.248 369 A C 0.360 177.971 177.584 0.045 0.000 1.082 369 A CA 0.196 52.283 52.037 0.084 0.000 0.789 369 A CB 0.317 19.349 19.000 0.054 0.000 1.025 369 A HN 0.806 nan 8.150 nan 0.000 0.490 370 I N 1.423 121.997 120.570 0.006 0.000 2.342 370 I HA 0.304 4.478 4.170 0.007 0.000 0.291 370 I C -0.397 175.707 176.117 -0.022 0.000 1.010 370 I CA 0.174 61.475 61.300 0.003 0.000 1.308 370 I CB 1.635 39.636 38.000 0.002 0.000 1.400 370 I HN 0.261 nan 8.210 nan 0.000 0.488 371 V N 7.637 127.547 119.914 -0.006 0.000 2.378 371 V HA 0.598 4.722 4.120 0.007 0.000 0.288 371 V C -0.113 175.976 176.094 -0.009 0.000 1.016 371 V CA -0.614 61.674 62.300 -0.020 0.000 0.840 371 V CB 0.970 32.795 31.823 0.005 0.000 0.994 371 V HN 0.854 nan 8.190 nan 0.000 0.431 372 K N 2.766 123.158 120.400 -0.013 0.000 2.571 372 K HA 0.743 5.067 4.320 0.007 0.000 0.289 372 K C 0.044 176.650 176.600 0.009 0.000 1.028 372 K CA -0.819 55.470 56.287 0.003 0.000 0.895 372 K CB 1.483 33.991 32.500 0.012 0.000 1.534 372 K HN 0.646 nan 8.250 nan 0.000 0.421 373 G N 0.004 108.821 108.800 0.028 0.000 2.544 373 G HA2 0.405 4.369 3.960 0.007 0.000 0.242 373 G HA3 0.405 4.369 3.960 0.007 0.000 0.242 373 G C -0.117 174.833 174.900 0.084 0.000 1.247 373 G CA -0.246 44.888 45.100 0.057 0.000 0.840 373 G HN 0.722 nan 8.290 nan 0.000 0.578 374 A N 1.204 124.109 122.820 0.142 0.000 2.445 374 A HA 0.553 4.878 4.320 0.007 0.000 0.242 374 A C 1.175 178.829 177.584 0.118 0.000 1.075 374 A CA 0.380 52.523 52.037 0.176 0.000 0.777 374 A CB -0.097 19.071 19.000 0.281 0.000 1.013 374 A HN 1.253 nan 8.150 nan 0.000 0.493 375 T N -0.301 114.312 114.554 0.100 0.000 2.849 375 T HA 0.354 4.708 4.350 0.007 0.000 0.284 375 T C 1.433 176.164 174.700 0.051 0.000 1.004 375 T CA -0.164 61.972 62.100 0.060 0.000 1.021 375 T CB 0.781 69.674 68.868 0.042 0.000 1.013 375 T HN 1.447 nan 8.240 nan 0.000 0.527 376 V N -0.547 119.385 119.914 0.030 0.000 2.453 376 V HA -0.108 4.017 4.120 0.007 0.000 0.252 376 V C 2.771 178.866 176.094 0.001 0.000 1.068 376 V CA 1.714 64.024 62.300 0.016 0.000 1.070 376 V CB -2.052 29.776 31.823 0.008 0.000 0.664 376 V HN 1.040 nan 8.190 nan 0.000 0.461 377 A N -0.059 122.757 122.820 -0.006 0.000 1.855 377 A HA -0.226 4.098 4.320 0.007 0.000 0.215 377 A C 2.260 179.805 177.584 -0.065 0.000 1.191 377 A CA 1.971 53.988 52.037 -0.033 0.000 0.613 377 A CB -0.665 18.317 19.000 -0.030 0.000 0.829 377 A HN 0.611 nan 8.150 nan 0.000 0.442 378 Q N -0.685 119.092 119.800 -0.037 0.000 2.124 378 Q HA -0.083 4.261 4.340 0.007 0.000 0.202 378 Q C 2.361 178.362 176.000 0.001 0.000 0.977 378 Q CA 1.278 57.042 55.803 -0.066 0.000 0.850 378 Q CB -0.387 28.442 28.738 0.153 0.000 0.901 378 Q HN 0.696 nan 8.270 nan 0.000 0.429 379 A N 1.200 124.055 122.820 0.059 0.000 1.908 379 A HA -0.257 4.067 4.320 0.007 0.000 0.218 379 A C 1.808 179.390 177.584 -0.004 0.000 1.181 379 A CA 1.622 53.689 52.037 0.050 0.000 0.627 379 A CB -0.408 18.608 19.000 0.026 0.000 0.818 379 A HN 0.353 nan 8.150 nan 0.000 0.445 380 E N -0.364 119.812 120.200 -0.039 0.000 2.077 380 E HA -0.101 4.253 4.350 0.007 0.000 0.193 380 E C 2.344 178.891 176.600 -0.087 0.000 0.989 380 E CA 0.953 57.320 56.400 -0.054 0.000 0.800 380 E CB -0.283 29.385 29.700 -0.053 0.000 0.746 380 E HN 0.621 nan 8.360 nan 0.000 0.452 381 A N 0.696 123.409 122.820 -0.179 0.000 1.898 381 A HA -0.124 4.201 4.320 0.007 0.000 0.216 381 A C 1.639 179.073 177.584 -0.250 0.000 1.181 381 A CA 1.116 52.977 52.037 -0.292 0.000 0.620 381 A CB -0.457 18.231 19.000 -0.520 0.000 0.819 381 A HN 0.171 nan 8.150 nan 0.000 0.442 382 F N -0.464 119.481 119.950 -0.008 0.000 2.765 382 F HA 0.358 4.888 4.527 0.006 0.000 0.302 382 F C 1.725 177.487 175.800 -0.063 0.000 1.111 382 F CA -0.050 57.941 58.000 -0.015 0.000 1.359 382 F CB -0.473 38.538 39.000 0.019 0.000 1.097 382 F HN 0.321 nan 8.300 nan 0.000 0.577 383 G N 1.663 110.502 108.800 0.065 0.000 2.298 383 G HA2 -0.248 3.717 3.960 0.007 0.000 0.287 383 G HA3 -0.248 3.717 3.960 0.007 0.000 0.287 383 G C -0.232 174.637 174.900 -0.053 0.000 1.075 383 G CA -0.296 44.805 45.100 0.001 0.000 0.960 383 G HN 0.101 nan 8.290 nan 0.000 0.502 384 I N 0.552 121.075 120.570 -0.079 0.000 2.377 384 I HA 0.352 4.526 4.170 0.007 0.000 0.293 384 I C -1.781 174.277 176.117 -0.099 0.000 0.987 384 I CA -3.550 57.639 61.300 -0.184 0.000 1.185 384 I CB 1.026 38.867 38.000 -0.264 0.000 1.341 384 I HN -0.109 nan 8.210 nan 0.000 0.455 385 P HA 0.095 nan 4.420 nan 0.000 0.262 385 P C 0.594 177.878 177.300 -0.026 0.000 1.182 385 P CA 0.031 63.104 63.100 -0.045 0.000 0.761 385 P CB 0.690 32.367 31.700 -0.038 0.000 0.795 386 K N 1.671 122.063 120.400 -0.013 0.000 2.057 386 K HA -0.143 4.181 4.320 0.007 0.000 0.207 386 K C 2.092 178.696 176.600 0.007 0.000 1.049 386 K CA 1.960 58.246 56.287 -0.001 0.000 0.931 386 K CB -0.417 32.082 32.500 -0.002 0.000 0.714 386 K HN 0.556 nan 8.250 nan 0.000 0.440 387 S N 0.440 116.143 115.700 0.004 0.000 2.419 387 S HA -0.142 4.332 4.470 0.007 0.000 0.235 387 S C 1.731 176.340 174.600 0.016 0.000 1.019 387 S CA 1.682 59.887 58.200 0.009 0.000 0.982 387 S CB -0.498 62.705 63.200 0.005 0.000 0.789 387 S HN 0.406 nan 8.310 nan 0.000 0.490 388 T N -3.128 111.437 114.554 0.019 0.000 3.145 388 T HA 0.698 5.052 4.350 0.007 0.000 0.281 388 T C 1.494 176.226 174.700 0.054 0.000 1.003 388 T CA 0.214 62.334 62.100 0.033 0.000 0.901 388 T CB 0.287 69.174 68.868 0.031 0.000 1.112 388 T HN 0.412 nan 8.240 nan 0.000 0.535 389 A N 1.748 124.598 122.820 0.050 0.000 1.997 389 A HA 0.104 4.428 4.320 0.007 0.000 0.221 389 A C 2.659 180.314 177.584 0.118 0.000 1.172 389 A CA 1.936 54.023 52.037 0.085 0.000 0.645 389 A CB -1.296 17.746 19.000 0.070 0.000 0.813 389 A HN 0.888 nan 8.150 nan 0.000 0.454 390 A N 0.104 122.973 122.820 0.081 0.000 2.024 390 A HA -0.081 4.244 4.320 0.007 0.000 0.220 390 A C 2.398 180.027 177.584 0.075 0.000 1.164 390 A CA 2.203 54.282 52.037 0.070 0.000 0.643 390 A CB -0.795 18.234 19.000 0.048 0.000 0.806 390 A HN 1.105 nan 8.150 nan 0.000 0.451 391 S N -2.614 113.139 115.700 0.088 0.000 2.496 391 S HA 0.036 4.510 4.470 0.007 0.000 0.224 391 S C 0.528 175.197 174.600 0.116 0.000 0.996 391 S CA 0.016 58.266 58.200 0.083 0.000 0.927 391 S CB -0.432 62.814 63.200 0.076 0.000 0.774 391 S HN 0.458 nan 8.310 nan 0.000 0.524 392 Y N 4.275 124.582 120.300 0.011 0.000 2.535 392 Y HA 0.360 4.915 4.550 0.007 0.000 0.349 392 Y C -0.125 175.772 175.900 -0.004 0.000 0.992 392 Y CA -1.181 56.921 58.100 0.002 0.000 1.248 392 Y CB 0.304 38.769 38.460 0.008 0.000 1.124 392 Y HN -0.019 nan 8.280 nan 0.000 0.520 393 K N 6.919 127.161 120.400 -0.263 0.000 2.368 393 K HA 0.276 4.600 4.320 0.007 0.000 0.282 393 K C -0.744 175.694 176.600 -0.271 0.000 1.035 393 K CA -0.152 56.017 56.287 -0.196 0.000 0.973 393 K CB 1.184 33.602 32.500 -0.137 0.000 0.957 393 K HN 0.532 nan 8.250 nan 0.000 0.474 394 I N 1.417 121.902 120.570 -0.142 0.000 2.545 394 I HA 0.297 4.471 4.170 0.007 0.000 0.292 394 I C -0.114 175.912 176.117 -0.151 0.000 1.040 394 I CA -1.057 60.158 61.300 -0.141 0.000 1.068 394 I CB 1.579 39.578 38.000 -0.003 0.000 1.251 394 I HN 0.559 nan 8.210 nan 0.000 0.424 395 A N 4.599 127.257 122.820 -0.270 0.000 2.292 395 A HA 0.822 5.146 4.320 0.007 0.000 0.319 395 A C 0.015 177.424 177.584 -0.292 0.000 1.206 395 A CA -0.353 51.452 52.037 -0.385 0.000 0.835 395 A CB 0.648 19.068 19.000 -0.968 0.000 1.164 395 A HN 0.793 nan 8.150 nan 0.000 0.505 396 T N 0.327 114.786 114.554 -0.158 0.000 2.893 396 T HA 0.681 5.035 4.350 0.007 0.000 0.293 396 T C -0.335 174.358 174.700 -0.012 0.000 1.027 396 T CA -0.886 61.182 62.100 -0.053 0.000 0.988 396 T CB 1.116 69.985 68.868 0.002 0.000 1.043 396 T HN 0.421 nan 8.240 nan 0.000 0.461 397 M N 2.374 122.010 119.600 0.059 0.000 2.367 397 M HA 0.579 5.063 4.480 0.007 0.000 0.339 397 M C -0.128 176.171 176.300 -0.000 0.000 1.177 397 M CA -0.425 54.911 55.300 0.061 0.000 1.068 397 M CB 1.384 34.067 32.600 0.138 0.000 1.602 397 M HN 0.759 nan 8.290 nan 0.000 0.457 398 K N 0.720 121.100 120.400 -0.033 0.000 2.508 398 K HA 0.773 5.097 4.320 0.007 0.000 0.260 398 K C -1.004 175.549 176.600 -0.077 0.000 0.949 398 K CA -0.778 55.477 56.287 -0.052 0.000 0.834 398 K CB 2.917 35.400 32.500 -0.028 0.000 1.365 398 K HN 0.544 nan 8.250 nan 0.000 0.437 399 V N 0.000 119.864 119.914 -0.084 0.000 2.409 399 V HA 0.000 4.124 4.120 0.007 0.000 0.244 399 V CA 0.000 62.249 62.300 -0.086 0.000 1.235 399 V CB 0.000 31.758 31.823 -0.109 0.000 1.184 399 V HN 0.000 nan 8.190 nan 0.000 0.556