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 2xd7_1_B DATA FIRST_RESID 178 DATA SEQUENCE GPGDGFTILS SKSLVLGQKL SLTQSDISHI GSMRVEGIVH PTTAEIDLKE DATA SEQUENCE DIGKALEKAG GKEFLETVKE LRKSQGPLEV AEAAVSQSSG LAAKFVIHCH DATA SEQUENCE IPQWGSDKCE EQLEETIKNC LSAAEDKKLK SVAFPPFPSG RNCFPKQTAA DATA SEQUENCE QVTLKAISAH FDDSSASSLK NVYFLLFDSE SIGIYVQEMA KL 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 178 G HA2 0.000 nan 3.960 nan 0.000 0.244 178 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 178 G C 0.000 174.811 174.900 -0.149 0.000 0.946 178 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 179 P HA 0.231 nan 4.420 nan 0.000 0.223 179 P C 1.134 178.249 177.300 -0.308 0.000 1.151 179 P CA 1.804 64.572 63.100 -0.553 0.000 0.787 179 P CB 0.224 31.390 31.700 -0.890 0.000 0.788 180 G N -0.506 108.241 108.800 -0.090 0.000 2.710 180 G HA2 0.004 3.983 3.960 0.032 0.000 0.668 180 G HA3 0.004 3.983 3.960 0.032 0.000 0.668 180 G C -0.404 174.561 174.900 0.108 0.000 1.320 180 G CA -0.476 44.627 45.100 0.005 0.000 0.860 180 G HN 0.484 nan 8.290 nan 0.000 0.538 181 D N -0.298 120.134 120.400 0.054 0.000 2.658 181 D HA 0.494 5.153 4.640 0.032 0.000 0.230 181 D C 2.187 178.483 176.300 -0.007 0.000 1.118 181 D CA 2.279 56.287 54.000 0.014 0.000 0.848 181 D CB 0.089 40.880 40.800 -0.014 0.000 1.160 181 D HN 2.567 nan 8.370 nan 0.000 0.497 182 G N 0.443 109.162 108.800 -0.134 0.000 2.201 182 G HA2 -0.068 3.910 3.960 0.032 0.000 0.212 182 G HA3 -0.068 3.910 3.960 0.032 0.000 0.212 182 G C 0.110 174.674 174.900 -0.560 0.000 0.994 182 G CA 0.051 44.880 45.100 -0.451 0.000 0.644 182 G HN 0.894 nan 8.290 nan 0.000 0.508 183 F N 1.890 121.764 119.950 -0.127 0.000 2.477 183 F HA 0.606 5.150 4.527 0.030 0.000 0.335 183 F C 0.218 175.986 175.800 -0.054 0.000 1.130 183 F CA -0.574 57.376 58.000 -0.083 0.000 0.948 183 F CB 2.411 41.342 39.000 -0.115 0.000 1.154 183 F HN -0.062 nan 8.300 nan 0.000 0.439 184 T N 4.940 119.556 114.554 0.103 0.000 2.771 184 T HA 0.522 4.891 4.350 0.032 0.000 0.281 184 T C -0.013 174.749 174.700 0.104 0.000 0.982 184 T CA -0.453 61.693 62.100 0.077 0.000 0.978 184 T CB 0.740 69.631 68.868 0.037 0.000 0.930 184 T HN 0.242 nan 8.240 nan 0.000 0.447 185 I N 3.935 124.566 120.570 0.102 0.000 2.436 185 I HA 0.117 4.306 4.170 0.032 0.000 0.289 185 I C 1.234 177.401 176.117 0.085 0.000 1.083 185 I CA 0.034 61.404 61.300 0.116 0.000 1.372 185 I CB 0.538 38.610 38.000 0.120 0.000 1.408 185 I HN 0.615 nan 8.210 nan 0.000 0.516 186 L N 3.840 125.113 121.223 0.083 0.000 2.307 186 L HA 0.189 4.548 4.340 0.032 0.000 0.211 186 L C 0.900 177.802 176.870 0.053 0.000 1.099 186 L CA 0.574 55.451 54.840 0.061 0.000 0.816 186 L CB -0.056 42.037 42.059 0.057 0.000 0.952 186 L HN 0.700 nan 8.230 nan 0.000 0.455 187 S N -1.869 113.868 115.700 0.061 0.000 2.597 187 S HA 0.530 5.019 4.470 0.032 0.000 0.274 187 S C -1.443 173.191 174.600 0.055 0.000 1.132 187 S CA -0.502 57.727 58.200 0.048 0.000 0.835 187 S CB 1.783 65.006 63.200 0.038 0.000 1.092 187 S HN -0.076 nan 8.310 nan 0.000 0.457 188 S N 1.352 117.076 115.700 0.041 0.000 2.543 188 S HA 0.662 5.151 4.470 0.032 0.000 0.271 188 S C -1.774 172.841 174.600 0.025 0.000 1.148 188 S CA -0.632 57.591 58.200 0.037 0.000 0.914 188 S CB 1.381 64.599 63.200 0.030 0.000 1.096 188 S HN 0.787 nan 8.310 nan 0.000 0.471 189 K N 1.736 122.151 120.400 0.025 0.000 2.422 189 K HA 0.669 5.008 4.320 0.032 0.000 0.251 189 K C -1.147 175.457 176.600 0.006 0.000 0.933 189 K CA -0.548 55.750 56.287 0.018 0.000 0.798 189 K CB 1.636 34.153 32.500 0.028 0.000 1.238 189 K HN 0.620 nan 8.250 nan 0.000 0.428 190 S N 4.406 120.103 115.700 -0.005 0.000 2.473 190 S HA 0.499 4.988 4.470 0.032 0.000 0.307 190 S C -0.104 174.484 174.600 -0.020 0.000 1.094 190 S CA -0.936 57.248 58.200 -0.026 0.000 1.070 190 S CB 0.695 63.874 63.200 -0.034 0.000 1.019 190 S HN 0.537 nan 8.310 nan 0.000 0.480 191 L N 2.757 123.959 121.223 -0.036 0.000 2.490 191 L HA 0.330 4.689 4.340 0.032 0.000 0.245 191 L C 1.629 178.484 176.870 -0.025 0.000 1.185 191 L CA -0.966 53.864 54.840 -0.015 0.000 0.813 191 L CB 0.310 42.363 42.059 -0.011 0.000 1.233 191 L HN 0.595 nan 8.230 nan 0.000 0.489 192 V N 0.416 120.328 119.914 -0.003 0.000 2.407 192 V HA -0.231 3.908 4.120 0.032 0.000 0.248 192 V C 1.819 177.901 176.094 -0.019 0.000 1.055 192 V CA 1.543 63.840 62.300 -0.004 0.000 1.049 192 V CB -0.468 31.362 31.823 0.011 0.000 0.662 192 V HN 0.533 nan 8.190 nan 0.000 0.455 193 L N 0.186 121.389 121.223 -0.033 0.000 2.591 193 L HA 0.314 4.673 4.340 0.032 0.000 0.228 193 L C 1.665 178.481 176.870 -0.090 0.000 1.133 193 L CA 0.846 55.655 54.840 -0.052 0.000 0.880 193 L CB -0.177 41.856 42.059 -0.042 0.000 1.033 193 L HN 0.586 nan 8.230 nan 0.000 0.450 194 G N -0.331 108.409 108.800 -0.101 0.000 2.159 194 G HA2 -0.241 3.738 3.960 0.032 0.000 0.227 194 G HA3 -0.241 3.738 3.960 0.032 0.000 0.227 194 G C 0.056 174.859 174.900 -0.160 0.000 0.986 194 G CA -0.418 44.620 45.100 -0.104 0.000 0.651 194 G HN 0.357 nan 8.290 nan 0.000 0.523 195 Q N 0.222 119.866 119.800 -0.261 0.000 2.314 195 Q HA 0.577 4.936 4.340 0.032 0.000 0.258 195 Q C 0.266 176.129 176.000 -0.227 0.000 0.954 195 Q CA 0.205 55.789 55.803 -0.365 0.000 0.890 195 Q CB 1.142 29.388 28.738 -0.820 0.000 1.210 195 Q HN 0.397 nan 8.270 nan 0.000 0.410 196 K N 2.820 123.107 120.400 -0.188 0.000 2.213 196 K HA 0.417 4.756 4.320 0.032 0.000 0.270 196 K C -1.247 175.277 176.600 -0.126 0.000 1.002 196 K CA -0.343 55.867 56.287 -0.129 0.000 0.868 196 K CB 0.570 32.995 32.500 -0.125 0.000 1.093 196 K HN 0.550 nan 8.250 nan 0.000 0.454 197 L N 2.834 124.043 121.223 -0.024 0.000 2.307 197 L HA 0.458 4.817 4.340 0.032 0.000 0.284 197 L C -0.527 176.395 176.870 0.086 0.000 1.023 197 L CA -0.845 54.047 54.840 0.088 0.000 0.810 197 L CB 1.910 44.128 42.059 0.265 0.000 1.231 197 L HN 0.624 nan 8.230 nan 0.000 0.423 198 S N 3.711 119.479 115.700 0.114 0.000 2.614 198 S HA 0.543 5.032 4.470 0.032 0.000 0.288 198 S C -0.446 174.315 174.600 0.268 0.000 1.137 198 S CA -0.609 57.668 58.200 0.129 0.000 0.992 198 S CB 1.724 64.956 63.200 0.053 0.000 1.026 198 S HN 0.386 nan 8.310 nan 0.000 0.486 199 L N 3.384 124.713 121.223 0.178 0.000 2.319 199 L HA 0.501 4.860 4.340 0.032 0.000 0.280 199 L C 0.026 176.981 176.870 0.142 0.000 1.099 199 L CA -0.033 54.882 54.840 0.125 0.000 0.828 199 L CB 0.813 42.889 42.059 0.027 0.000 1.150 199 L HN 0.575 nan 8.230 nan 0.000 0.442 200 T N 2.125 116.768 114.554 0.148 0.000 2.900 200 T HA 0.462 4.831 4.350 0.032 0.000 0.295 200 T C -0.811 173.968 174.700 0.132 0.000 1.044 200 T CA -0.738 61.460 62.100 0.164 0.000 0.995 200 T CB 2.495 71.491 68.868 0.214 0.000 1.072 200 T HN 0.520 nan 8.240 nan 0.000 0.473 201 Q N 1.250 121.129 119.800 0.132 0.000 2.377 201 Q HA 0.769 5.128 4.340 0.032 0.000 0.271 201 Q C -0.855 175.189 176.000 0.073 0.000 1.077 201 Q CA -0.472 55.400 55.803 0.114 0.000 0.820 201 Q CB 1.524 30.312 28.738 0.084 0.000 1.347 201 Q HN 0.942 nan 8.270 nan 0.000 0.444 202 S N 1.255 117.009 115.700 0.091 0.000 2.669 202 S HA 0.302 4.791 4.470 0.032 0.000 0.266 202 S C -1.558 173.071 174.600 0.047 0.000 1.149 202 S CA -1.005 57.131 58.200 -0.107 0.000 0.842 202 S CB 0.566 63.366 63.200 -0.667 0.000 1.160 202 S HN 0.695 nan 8.310 nan 0.000 0.487 203 D N 0.031 120.409 120.400 -0.038 0.000 2.304 203 D HA 0.608 5.267 4.640 0.032 0.000 0.250 203 D C 1.858 178.036 176.300 -0.203 0.000 1.107 203 D CA 0.375 54.300 54.000 -0.125 0.000 0.885 203 D CB 1.112 41.890 40.800 -0.036 0.000 1.192 203 D HN 0.929 nan 8.370 nan 0.000 0.436 204 I N 2.337 122.560 120.570 -0.578 0.000 2.113 204 I HA -0.350 3.839 4.170 0.032 0.000 0.242 204 I C 2.225 178.222 176.117 -0.199 0.000 1.057 204 I CA 2.717 63.764 61.300 -0.422 0.000 1.314 204 I CB -1.591 36.081 38.000 -0.546 0.000 1.022 204 I HN 0.640 nan 8.210 nan 0.000 0.408 205 S N -0.729 114.800 115.700 -0.286 0.000 2.488 205 S HA -0.263 4.226 4.470 0.032 0.000 0.246 205 S C 1.567 175.953 174.600 -0.356 0.000 0.992 205 S CA 1.765 59.772 58.200 -0.321 0.000 0.963 205 S CB -0.907 62.046 63.200 -0.412 0.000 0.754 205 S HN 0.948 nan 8.310 nan 0.000 0.519 206 H N -0.671 118.337 119.070 -0.104 0.000 2.551 206 H HA 0.365 4.939 4.556 0.029 0.000 0.271 206 H C 1.670 177.068 175.328 0.117 0.000 0.984 206 H CA -0.197 55.813 56.048 -0.064 0.000 1.164 206 H CB 0.027 29.636 29.762 -0.255 0.000 1.437 206 H HN 0.214 nan 8.280 nan 0.000 0.550 207 I N 0.651 121.335 120.570 0.190 0.000 2.248 207 I HA -0.191 3.998 4.170 0.032 0.000 0.248 207 I C 2.348 178.528 176.117 0.105 0.000 1.107 207 I CA 1.550 62.981 61.300 0.218 0.000 1.373 207 I CB -0.157 37.908 38.000 0.108 0.000 1.055 207 I HN 0.339 nan 8.210 nan 0.000 0.418 208 G N -1.464 107.353 108.800 0.030 0.000 2.920 208 G HA2 0.051 4.030 3.960 0.032 0.000 0.208 208 G HA3 0.051 4.030 3.960 0.032 0.000 0.208 208 G C 1.376 176.270 174.900 -0.011 0.000 1.159 208 G CA 0.617 45.694 45.100 -0.038 0.000 0.784 208 G HN 0.542 nan 8.290 nan 0.000 0.535 209 S N -0.198 115.544 115.700 0.070 0.000 2.539 209 S HA 0.459 4.948 4.470 0.032 0.000 0.221 209 S C 1.009 175.633 174.600 0.040 0.000 0.987 209 S CA -0.390 57.852 58.200 0.069 0.000 0.929 209 S CB -0.115 63.163 63.200 0.131 0.000 0.832 209 S HN 0.263 nan 8.310 nan 0.000 0.492 210 M N 2.651 122.246 119.600 -0.009 0.000 2.327 210 M HA 0.087 4.586 4.480 0.032 0.000 0.353 210 M C -0.327 175.752 176.300 -0.368 0.000 1.539 210 M CA 0.117 55.151 55.300 -0.444 0.000 1.039 210 M CB 0.273 32.526 32.600 -0.579 0.000 1.967 210 M HN 0.155 nan 8.290 nan 0.000 0.459 211 R N 4.797 125.046 120.500 -0.417 0.000 3.266 211 R HA 0.282 4.641 4.340 0.032 0.000 0.224 211 R C -1.002 175.125 176.300 -0.287 0.000 1.525 211 R CA -0.254 55.683 56.100 -0.272 0.000 1.364 211 R CB -0.526 29.655 30.300 -0.199 0.000 1.276 211 R HN 0.584 nan 8.270 nan 0.000 0.660 212 V N -2.098 117.673 119.914 -0.238 0.000 3.012 212 V HA 0.276 4.415 4.120 0.032 0.000 0.307 212 V C 0.551 176.588 176.094 -0.094 0.000 1.166 212 V CA -0.975 61.231 62.300 -0.156 0.000 0.974 212 V CB 2.361 34.065 31.823 -0.199 0.000 1.040 212 V HN 0.403 nan 8.190 nan 0.000 0.428 213 E N 2.733 122.913 120.200 -0.033 0.000 2.216 213 E HA 0.247 4.616 4.350 0.032 0.000 0.192 213 E C 0.879 177.491 176.600 0.020 0.000 0.988 213 E CA 1.088 57.485 56.400 -0.004 0.000 0.834 213 E CB 0.498 30.220 29.700 0.037 0.000 0.772 213 E HN 0.996 nan 8.360 nan 0.000 0.479 214 G N 1.036 109.829 108.800 -0.013 0.000 2.719 214 G HA2 0.549 4.528 3.960 0.032 0.000 0.298 214 G HA3 0.549 4.528 3.960 0.032 0.000 0.298 214 G C -0.910 173.920 174.900 -0.117 0.000 1.433 214 G CA -0.623 44.465 45.100 -0.020 0.000 1.034 214 G HN -0.062 nan 8.290 nan 0.000 0.517 215 I N 2.094 122.589 120.570 -0.124 0.000 2.404 215 I HA 0.289 4.478 4.170 0.032 0.000 0.293 215 I C 0.030 176.027 176.117 -0.199 0.000 0.992 215 I CA -1.093 60.102 61.300 -0.174 0.000 1.149 215 I CB 2.139 40.059 38.000 -0.133 0.000 1.315 215 I HN 0.052 nan 8.210 nan 0.000 0.446 216 V N 5.526 125.262 119.914 -0.298 0.000 2.583 216 V HA 0.065 4.204 4.120 0.032 0.000 0.287 216 V C 0.259 176.326 176.094 -0.045 0.000 1.051 216 V CA -0.250 61.900 62.300 -0.250 0.000 1.010 216 V CB 0.783 32.316 31.823 -0.483 0.000 0.988 216 V HN 0.682 nan 8.190 nan 0.000 0.478 217 H N 6.211 125.224 119.070 -0.094 0.000 2.697 217 H HA 0.358 4.932 4.556 0.030 0.000 0.270 217 H C -2.646 172.746 175.328 0.108 0.000 1.188 217 H CA -2.414 53.644 56.048 0.016 0.000 1.322 217 H CB 1.742 31.524 29.762 0.034 0.000 1.405 217 H HN 0.456 nan 8.280 nan 0.000 0.502 218 P HA 0.052 nan 4.420 nan 0.000 0.267 218 P C -0.184 177.025 177.300 -0.151 0.000 1.205 218 P CA 0.337 63.457 63.100 0.033 0.000 0.765 218 P CB 1.482 33.308 31.700 0.210 0.000 0.828 219 T N 0.883 115.361 114.554 -0.127 0.000 2.630 219 T HA 0.603 4.972 4.350 0.032 0.000 0.300 219 T C -0.784 173.880 174.700 -0.059 0.000 1.261 219 T CA -0.268 61.722 62.100 -0.182 0.000 1.060 219 T CB 0.579 69.155 68.868 -0.486 0.000 1.670 219 T HN 0.390 nan 8.240 nan 0.000 0.473 220 T N -0.594 113.885 114.554 -0.125 0.000 2.937 220 T HA 0.736 5.105 4.350 0.032 0.000 0.283 220 T C 1.702 176.106 174.700 -0.493 0.000 1.012 220 T CA 0.018 61.953 62.100 -0.275 0.000 0.997 220 T CB 0.798 69.575 68.868 -0.152 0.000 1.136 220 T HN 0.858 nan 8.240 nan 0.000 0.551 221 A N 0.370 122.673 122.820 -0.861 0.000 1.927 221 A HA -0.144 4.195 4.320 0.032 0.000 0.220 221 A C 1.915 179.372 177.584 -0.213 0.000 1.185 221 A CA 2.042 53.765 52.037 -0.523 0.000 0.639 221 A CB -1.180 17.645 19.000 -0.292 0.000 0.820 221 A HN 0.899 nan 8.150 nan 0.000 0.451 222 E N -1.056 119.044 120.200 -0.166 0.000 2.502 222 E HA 0.227 4.596 4.350 0.032 0.000 0.194 222 E C 0.176 176.723 176.600 -0.088 0.000 1.062 222 E CA 0.114 56.456 56.400 -0.096 0.000 0.867 222 E CB -0.411 29.251 29.700 -0.063 0.000 0.888 222 E HN 0.567 nan 8.360 nan 0.000 0.510 223 I N 1.729 122.238 120.570 -0.102 0.000 6.673 223 I HA -0.311 3.878 4.170 0.032 0.000 0.126 223 I C -0.864 175.273 176.117 0.034 0.000 1.823 223 I CA 0.104 61.366 61.300 -0.063 0.000 2.064 223 I CB -1.750 36.153 38.000 -0.161 0.000 3.515 223 I HN 0.131 nan 8.210 nan 0.000 0.178 224 D N 2.515 122.948 120.400 0.055 0.000 2.377 224 D HA 0.543 5.201 4.640 0.032 0.000 0.245 224 D C 0.795 177.229 176.300 0.224 0.000 1.196 224 D CA -0.262 53.796 54.000 0.097 0.000 0.962 224 D CB 0.766 41.608 40.800 0.069 0.000 1.127 224 D HN 0.312 nan 8.370 nan 0.000 0.471 225 L N -0.313 121.009 121.223 0.164 0.000 3.347 225 L HA 0.246 4.605 4.340 0.032 0.000 0.306 225 L C 1.594 178.538 176.870 0.123 0.000 1.301 225 L CA -0.191 54.746 54.840 0.163 0.000 0.985 225 L CB 0.159 42.281 42.059 0.104 0.000 1.400 225 L HN 0.469 nan 8.230 nan 0.000 0.601 226 K N 0.410 120.883 120.400 0.121 0.000 2.393 226 K HA 0.102 4.441 4.320 0.032 0.000 0.193 226 K C 0.742 177.402 176.600 0.099 0.000 1.026 226 K CA 0.467 56.808 56.287 0.091 0.000 1.064 226 K CB -0.067 32.477 32.500 0.074 0.000 0.833 226 K HN 0.472 nan 8.250 nan 0.000 0.521 227 E N 0.569 120.850 120.200 0.135 0.000 2.312 227 E HA 0.109 4.478 4.350 0.032 0.000 0.259 227 E C -0.596 176.079 176.600 0.123 0.000 1.122 227 E CA -0.405 56.078 56.400 0.138 0.000 0.922 227 E CB 0.856 30.663 29.700 0.178 0.000 1.109 227 E HN 0.050 nan 8.360 nan 0.000 0.442 228 D N 0.403 120.874 120.400 0.119 0.000 2.133 228 D HA -0.157 4.502 4.640 0.032 0.000 0.195 228 D C 1.779 178.139 176.300 0.099 0.000 0.997 228 D CA 1.283 55.339 54.000 0.094 0.000 0.840 228 D CB 0.052 40.915 40.800 0.105 0.000 0.947 228 D HN 0.378 nan 8.370 nan 0.000 0.452 229 I N 0.528 121.188 120.570 0.149 0.000 2.233 229 I HA -0.046 4.143 4.170 0.032 0.000 0.243 229 I C 2.672 178.820 176.117 0.052 0.000 1.093 229 I CA 0.999 62.379 61.300 0.134 0.000 1.380 229 I CB -1.907 36.207 38.000 0.189 0.000 1.067 229 I HN -0.043 nan 8.210 nan 0.000 0.413 230 G N 1.799 110.638 108.800 0.066 0.000 2.529 230 G HA2 -0.299 3.680 3.960 0.032 0.000 0.219 230 G HA3 -0.299 3.680 3.960 0.032 0.000 0.219 230 G C 1.777 176.689 174.900 0.020 0.000 1.177 230 G CA 0.942 46.017 45.100 -0.040 0.000 0.773 230 G HN 0.381 nan 8.290 nan 0.000 0.573 231 K N 0.557 120.984 120.400 0.045 0.000 2.103 231 K HA -0.037 4.302 4.320 0.032 0.000 0.207 231 K C 2.912 179.510 176.600 -0.003 0.000 1.048 231 K CA 1.149 57.455 56.287 0.030 0.000 0.930 231 K CB -0.224 32.292 32.500 0.026 0.000 0.716 231 K HN 0.322 nan 8.250 nan 0.000 0.444 232 A N 1.091 123.899 122.820 -0.020 0.000 1.930 232 A HA -0.032 4.307 4.320 0.032 0.000 0.215 232 A C 2.103 179.626 177.584 -0.102 0.000 1.176 232 A CA 0.820 52.824 52.037 -0.054 0.000 0.632 232 A CB -0.393 18.581 19.000 -0.044 0.000 0.819 232 A HN 0.113 nan 8.150 nan 0.000 0.445 233 L N -0.696 120.446 121.223 -0.135 0.000 2.056 233 L HA -0.180 4.179 4.340 0.032 0.000 0.207 233 L C 2.626 179.278 176.870 -0.362 0.000 1.078 233 L CA 1.836 56.483 54.840 -0.322 0.000 0.749 233 L CB -0.410 41.432 42.059 -0.362 0.000 0.901 233 L HN 0.579 nan 8.230 nan 0.000 0.433 234 E N 0.557 120.728 120.200 -0.049 0.000 2.106 234 E HA -0.279 4.090 4.350 0.032 0.000 0.192 234 E C 2.212 178.838 176.600 0.043 0.000 0.984 234 E CA 1.188 57.681 56.400 0.155 0.000 0.806 234 E CB 0.127 29.947 29.700 0.200 0.000 0.750 234 E HN 0.295 nan 8.360 nan 0.000 0.458 235 K N -0.010 120.380 120.400 -0.017 0.000 2.057 235 K HA -0.099 4.240 4.320 0.032 0.000 0.206 235 K C 1.994 178.558 176.600 -0.061 0.000 1.050 235 K CA 1.121 57.391 56.287 -0.030 0.000 0.935 235 K CB -0.136 32.340 32.500 -0.041 0.000 0.715 235 K HN 0.152 nan 8.250 nan 0.000 0.439 236 A N 0.298 123.051 122.820 -0.113 0.000 1.898 236 A HA -0.024 4.315 4.320 0.032 0.000 0.216 236 A C 2.223 179.721 177.584 -0.143 0.000 1.181 236 A CA 1.732 53.690 52.037 -0.131 0.000 0.620 236 A CB -0.788 18.115 19.000 -0.162 0.000 0.819 236 A HN 0.519 nan 8.150 nan 0.000 0.442 237 G N -1.856 106.816 108.800 -0.213 0.000 2.744 237 G HA2 0.414 4.393 3.960 0.032 0.000 0.211 237 G HA3 0.414 4.393 3.960 0.032 0.000 0.211 237 G C 1.106 176.033 174.900 0.045 0.000 1.146 237 G CA 0.669 45.667 45.100 -0.169 0.000 0.787 237 G HN 1.498 nan 8.290 nan 0.000 0.534 238 G N -0.145 108.690 108.800 0.058 0.000 2.575 238 G HA2 0.024 4.003 3.960 0.032 0.000 0.267 238 G HA3 0.024 4.003 3.960 0.032 0.000 0.267 238 G C 1.253 176.225 174.900 0.119 0.000 1.264 238 G CA 1.461 46.605 45.100 0.074 0.000 0.935 238 G HN 1.058 nan 8.290 nan 0.000 0.568 239 K N -0.416 120.027 120.400 0.072 0.000 2.032 239 K HA -0.055 4.284 4.320 0.032 0.000 0.209 239 K C 2.435 179.074 176.600 0.064 0.000 1.048 239 K CA 2.682 59.003 56.287 0.056 0.000 0.927 239 K CB -1.060 31.460 32.500 0.032 0.000 0.712 239 K HN 1.045 nan 8.250 nan 0.000 0.441 240 E N -1.195 119.048 120.200 0.073 0.000 2.108 240 E HA -0.233 4.136 4.350 0.032 0.000 0.203 240 E C 1.921 178.589 176.600 0.113 0.000 1.022 240 E CA 1.948 58.395 56.400 0.077 0.000 0.823 240 E CB -0.284 29.460 29.700 0.073 0.000 0.744 240 E HN 0.633 nan 8.360 nan 0.000 0.456 241 F N 0.600 120.550 119.950 0.000 0.000 2.149 241 F HA -0.071 4.475 4.527 0.032 0.000 0.294 241 F C 2.012 177.822 175.800 0.017 0.000 1.095 241 F CA 1.095 59.101 58.000 0.010 0.000 1.276 241 F CB -0.467 38.533 39.000 0.000 0.000 1.023 241 F HN 0.145 nan 8.300 nan 0.000 0.480 242 L N 1.589 122.785 121.223 -0.045 0.000 2.127 242 L HA -0.064 4.295 4.340 0.032 0.000 0.211 242 L C 2.353 179.133 176.870 -0.151 0.000 1.089 242 L CA 2.626 57.377 54.840 -0.148 0.000 0.757 242 L CB -1.605 40.444 42.059 -0.017 0.000 0.899 242 L HN 0.334 nan 8.230 nan 0.000 0.434 243 E N -1.319 118.833 120.200 -0.080 0.000 2.047 243 E HA -0.189 4.180 4.350 0.032 0.000 0.191 243 E C 2.064 178.615 176.600 -0.082 0.000 0.987 243 E CA 1.825 58.190 56.400 -0.059 0.000 0.799 243 E CB -1.610 28.079 29.700 -0.019 0.000 0.752 243 E HN 0.640 nan 8.360 nan 0.000 0.449 244 T N 0.408 114.905 114.554 -0.095 0.000 2.746 244 T HA -0.108 4.261 4.350 0.032 0.000 0.267 244 T C 2.201 176.807 174.700 -0.157 0.000 1.039 244 T CA 1.449 63.498 62.100 -0.086 0.000 1.142 244 T CB -0.249 68.603 68.868 -0.027 0.000 0.866 244 T HN 0.266 nan 8.240 nan 0.000 0.444 245 V N 1.461 121.192 119.914 -0.305 0.000 2.307 245 V HA -0.175 3.964 4.120 0.032 0.000 0.245 245 V C 2.487 178.456 176.094 -0.209 0.000 1.045 245 V CA 1.540 63.640 62.300 -0.333 0.000 1.024 245 V CB -0.512 31.029 31.823 -0.469 0.000 0.651 245 V HN 0.445 nan 8.190 nan 0.000 0.449 246 K N 0.224 120.526 120.400 -0.162 0.000 2.044 246 K HA -0.263 4.076 4.320 0.032 0.000 0.210 246 K C 2.447 178.998 176.600 -0.081 0.000 1.049 246 K CA 2.177 58.402 56.287 -0.103 0.000 0.927 246 K CB -0.430 32.024 32.500 -0.075 0.000 0.713 246 K HN 0.672 nan 8.250 nan 0.000 0.443 247 E N 1.273 121.429 120.200 -0.074 0.000 2.118 247 E HA -0.182 4.187 4.350 0.032 0.000 0.195 247 E C 1.831 178.400 176.600 -0.052 0.000 0.992 247 E CA 1.457 57.827 56.400 -0.050 0.000 0.804 247 E CB -0.710 28.970 29.700 -0.033 0.000 0.741 247 E HN 0.191 nan 8.360 nan 0.000 0.458 248 L N 0.346 121.523 121.223 -0.077 0.000 2.056 248 L HA 0.000 4.359 4.340 0.032 0.000 0.207 248 L C 2.526 179.350 176.870 -0.077 0.000 1.078 248 L CA 1.961 56.757 54.840 -0.073 0.000 0.749 248 L CB -0.313 41.681 42.059 -0.108 0.000 0.901 248 L HN 0.258 nan 8.230 nan 0.000 0.433 249 R N -0.142 120.300 120.500 -0.096 0.000 2.091 249 R HA -0.197 4.162 4.340 0.032 0.000 0.238 249 R C 2.427 178.698 176.300 -0.048 0.000 1.136 249 R CA 2.169 58.223 56.100 -0.077 0.000 0.959 249 R CB -0.686 29.567 30.300 -0.079 0.000 0.856 249 R HN 0.431 nan 8.270 nan 0.000 0.437 250 K N 0.437 120.812 120.400 -0.042 0.000 2.044 250 K HA 0.061 4.400 4.320 0.032 0.000 0.204 250 K C 2.360 178.948 176.600 -0.020 0.000 1.049 250 K CA 1.523 57.793 56.287 -0.027 0.000 0.945 250 K CB -1.424 31.061 32.500 -0.025 0.000 0.724 250 K HN 0.404 nan 8.250 nan 0.000 0.440 251 S N 1.147 116.835 115.700 -0.021 0.000 2.372 251 S HA -0.310 4.179 4.470 0.032 0.000 0.227 251 S C 2.274 176.869 174.600 -0.009 0.000 1.044 251 S CA 2.140 60.333 58.200 -0.012 0.000 1.050 251 S CB -0.204 62.991 63.200 -0.009 0.000 0.901 251 S HN 0.722 nan 8.310 nan 0.000 0.447 252 Q N -0.788 119.005 119.800 -0.013 0.000 2.579 252 Q HA 0.280 4.639 4.340 0.032 0.000 0.198 252 Q C 1.492 177.488 176.000 -0.006 0.000 0.769 252 Q CA 0.006 55.806 55.803 -0.006 0.000 0.861 252 Q CB -0.468 28.269 28.738 -0.002 0.000 1.227 252 Q HN 0.504 nan 8.270 nan 0.000 0.615 253 G N 3.371 112.160 108.800 -0.017 0.000 2.902 253 G HA2 0.051 4.030 3.960 0.032 0.000 0.240 253 G HA3 0.051 4.030 3.960 0.032 0.000 0.240 253 G C -2.205 172.689 174.900 -0.010 0.000 1.244 253 G CA -0.554 44.536 45.100 -0.016 0.000 0.862 253 G HN 0.067 nan 8.290 nan 0.000 0.603 254 P HA 0.117 nan 4.420 nan 0.000 0.268 254 P C 0.105 177.421 177.300 0.026 0.000 1.204 254 P CA -0.030 63.067 63.100 -0.004 0.000 0.768 254 P CB 0.603 32.306 31.700 0.005 0.000 0.842 255 L N 1.099 122.339 121.223 0.027 0.000 2.410 255 L HA 0.214 4.573 4.340 0.032 0.000 0.273 255 L C 1.511 178.531 176.870 0.249 0.000 1.152 255 L CA -0.128 54.773 54.840 0.102 0.000 0.855 255 L CB -0.310 41.805 42.059 0.093 0.000 1.129 255 L HN 0.469 nan 8.230 nan 0.000 0.463 256 E N 3.221 123.524 120.200 0.172 0.000 2.392 256 E HA 0.318 4.687 4.350 0.032 0.000 0.259 256 E C -0.036 176.599 176.600 0.058 0.000 1.108 256 E CA -0.637 55.842 56.400 0.131 0.000 0.916 256 E CB 0.590 30.319 29.700 0.049 0.000 0.989 256 E HN 0.409 nan 8.360 nan 0.000 0.432 257 V N 1.106 120.871 119.914 -0.248 0.000 2.788 257 V HA 0.325 4.464 4.120 0.032 0.000 0.307 257 V C 1.799 177.780 176.094 -0.188 0.000 1.069 257 V CA 1.611 63.577 62.300 -0.556 0.000 1.173 257 V CB 0.016 31.578 31.823 -0.434 0.000 0.925 257 V HN 1.999 nan 8.190 nan 0.000 0.492 258 A N 2.702 125.447 122.820 -0.125 0.000 3.601 258 A HA -0.238 4.101 4.320 0.032 0.000 0.266 258 A C 0.761 178.357 177.584 0.021 0.000 1.077 258 A CA 1.314 53.336 52.037 -0.025 0.000 1.228 258 A CB -1.770 17.214 19.000 -0.026 0.000 1.099 258 A HN 0.915 nan 8.150 nan 0.000 0.916 259 E N 0.048 120.275 120.200 0.044 0.000 2.331 259 E HA 0.574 4.943 4.350 0.032 0.000 0.272 259 E C 0.039 176.690 176.600 0.085 0.000 1.036 259 E CA 0.237 56.674 56.400 0.063 0.000 0.864 259 E CB 0.803 30.545 29.700 0.070 0.000 1.035 259 E HN 1.119 nan 8.360 nan 0.000 0.408 260 A N 2.722 125.580 122.820 0.064 0.000 2.365 260 A HA 0.800 5.139 4.320 0.032 0.000 0.318 260 A C -1.228 176.396 177.584 0.067 0.000 1.091 260 A CA -0.221 51.860 52.037 0.072 0.000 0.763 260 A CB 1.757 20.784 19.000 0.045 0.000 1.248 260 A HN 0.634 nan 8.150 nan 0.000 0.442 261 A N 0.748 123.633 122.820 0.107 0.000 2.515 261 A HA 0.735 5.074 4.320 0.032 0.000 0.298 261 A C -0.528 177.169 177.584 0.188 0.000 1.059 261 A CA -0.100 52.000 52.037 0.106 0.000 0.698 261 A CB 1.366 20.416 19.000 0.084 0.000 1.289 261 A HN 2.205 nan 8.150 nan 0.000 0.404 262 V N -0.084 119.903 119.914 0.122 0.000 2.435 262 V HA 0.816 4.955 4.120 0.032 0.000 0.290 262 V C -0.059 176.184 176.094 0.248 0.000 1.030 262 V CA -0.338 62.041 62.300 0.132 0.000 0.881 262 V CB 1.202 32.975 31.823 -0.084 0.000 0.983 262 V HN 0.730 nan 8.190 nan 0.000 0.445 263 S N 3.615 119.529 115.700 0.357 0.000 2.489 263 S HA 0.424 4.913 4.470 0.032 0.000 0.291 263 S C -0.232 174.628 174.600 0.433 0.000 1.151 263 S CA -0.382 58.041 58.200 0.372 0.000 1.082 263 S CB 1.357 64.837 63.200 0.466 0.000 1.019 263 S HN 0.982 nan 8.310 nan 0.000 0.492 264 Q N 1.781 121.790 119.800 0.348 0.000 2.337 264 Q HA 0.191 4.550 4.340 0.032 0.000 0.270 264 Q C -0.292 175.751 176.000 0.072 0.000 1.002 264 Q CA 0.017 55.874 55.803 0.090 0.000 0.888 264 Q CB 0.440 29.198 28.738 0.034 0.000 1.222 264 Q HN 0.690 nan 8.270 nan 0.000 0.400 265 S N 1.124 116.783 115.700 -0.069 0.000 2.327 265 S HA 0.417 4.906 4.470 0.032 0.000 0.203 265 S C 0.049 174.598 174.600 -0.086 0.000 1.326 265 S CA -0.327 57.876 58.200 0.005 0.000 1.248 265 S CB 0.486 63.663 63.200 -0.039 0.000 1.199 265 S HN 0.784 nan 8.310 nan 0.000 0.422 266 S N 0.673 116.331 115.700 -0.069 0.000 2.558 266 S HA 0.484 4.973 4.470 0.032 0.000 0.291 266 S C 1.471 176.039 174.600 -0.054 0.000 1.306 266 S CA 0.344 58.502 58.200 -0.070 0.000 1.056 266 S CB -0.482 62.692 63.200 -0.044 0.000 0.836 266 S HN 2.060 nan 8.310 nan 0.000 0.504 267 G N 0.641 109.401 108.800 -0.066 0.000 2.217 267 G HA2 -0.153 3.826 3.960 0.032 0.000 0.246 267 G HA3 -0.153 3.826 3.960 0.032 0.000 0.246 267 G C 0.083 174.923 174.900 -0.099 0.000 0.990 267 G CA 0.343 45.402 45.100 -0.068 0.000 0.627 267 G HN 0.899 nan 8.290 nan 0.000 0.522 268 L N -0.398 120.751 121.223 -0.123 0.000 2.322 268 L HA 0.773 5.132 4.340 0.032 0.000 0.269 268 L C 1.876 178.678 176.870 -0.112 0.000 1.012 268 L CA -0.613 54.149 54.840 -0.131 0.000 0.815 268 L CB 1.484 43.438 42.059 -0.174 0.000 1.295 268 L HN 0.094 nan 8.230 nan 0.000 0.438 269 A N 1.400 124.160 122.820 -0.100 0.000 1.902 269 A HA 0.045 4.384 4.320 0.032 0.000 0.217 269 A C 1.308 178.824 177.584 -0.114 0.000 1.181 269 A CA 1.156 53.134 52.037 -0.097 0.000 0.623 269 A CB -0.529 18.415 19.000 -0.093 0.000 0.818 269 A HN 0.790 nan 8.150 nan 0.000 0.443 270 A N -0.228 122.517 122.820 -0.126 0.000 2.565 270 A HA 0.184 4.523 4.320 0.032 0.000 0.237 270 A C 1.149 178.639 177.584 -0.158 0.000 1.053 270 A CA 0.512 52.475 52.037 -0.123 0.000 0.755 270 A CB 0.135 19.064 19.000 -0.118 0.000 0.980 270 A HN 0.509 nan 8.150 nan 0.000 0.506 271 K N 0.592 120.890 120.400 -0.169 0.000 2.062 271 K HA 0.062 4.401 4.320 0.032 0.000 0.205 271 K C -0.645 175.565 176.600 -0.651 0.000 1.051 271 K CA 1.104 57.158 56.287 -0.388 0.000 0.941 271 K CB 0.002 32.328 32.500 -0.289 0.000 0.719 271 K HN 0.665 nan 8.250 nan 0.000 0.440 272 F N -0.675 119.253 119.950 -0.037 0.000 2.599 272 F HA 0.302 4.847 4.527 0.031 0.000 0.311 272 F C -0.492 175.272 175.800 -0.061 0.000 1.076 272 F CA -1.201 56.785 58.000 -0.023 0.000 0.937 272 F CB 1.540 40.528 39.000 -0.020 0.000 1.282 272 F HN -0.439 nan 8.300 nan 0.000 0.460 273 V N 3.357 123.360 119.914 0.149 0.000 2.435 273 V HA 0.447 4.586 4.120 0.032 0.000 0.290 273 V C -0.249 175.764 176.094 -0.134 0.000 1.030 273 V CA -0.653 61.625 62.300 -0.036 0.000 0.881 273 V CB 1.759 33.544 31.823 -0.064 0.000 0.983 273 V HN 0.508 nan 8.190 nan 0.000 0.445 274 I N 5.104 125.573 120.570 -0.168 0.000 2.388 274 I HA 0.354 4.543 4.170 0.032 0.000 0.281 274 I C 0.139 176.198 176.117 -0.097 0.000 1.046 274 I CA -0.436 60.795 61.300 -0.114 0.000 1.187 274 I CB 0.283 38.217 38.000 -0.110 0.000 1.351 274 I HN 0.612 nan 8.210 nan 0.000 0.472 275 H N 4.755 123.888 119.070 0.105 0.000 2.629 275 H HA 0.401 4.976 4.556 0.032 0.000 0.357 275 H C -0.131 175.215 175.328 0.029 0.000 1.121 275 H CA -0.375 55.725 56.048 0.086 0.000 1.406 275 H CB 1.691 31.521 29.762 0.114 0.000 1.456 275 H HN 0.674 nan 8.280 nan 0.000 0.579 276 C N 0.924 120.290 119.300 0.111 0.000 2.880 276 C HA 0.289 4.768 4.460 0.032 0.000 0.320 276 C C -0.186 174.886 174.990 0.137 0.000 1.176 276 C CA -1.097 57.992 59.018 0.118 0.000 1.390 276 C CB 0.387 28.198 27.740 0.120 0.000 1.846 276 C HN 1.030 nan 8.230 nan 0.000 0.478 277 H N 2.794 121.886 119.070 0.037 0.000 2.782 277 H HA 0.595 5.170 4.556 0.031 0.000 0.285 277 H C 0.071 175.428 175.328 0.048 0.000 1.093 277 H CA -0.643 55.425 56.048 0.033 0.000 1.410 277 H CB 0.500 30.279 29.762 0.030 0.000 1.439 277 H HN 0.773 nan 8.280 nan 0.000 0.469 278 I N 4.116 124.867 120.570 0.301 0.000 2.499 278 I HA 0.470 4.659 4.170 0.032 0.000 0.296 278 I C -2.528 173.685 176.117 0.159 0.000 0.992 278 I CA -2.557 58.834 61.300 0.151 0.000 1.297 278 I CB 1.089 39.171 38.000 0.135 0.000 1.410 278 I HN 0.419 nan 8.210 nan 0.000 0.507 279 P HA 0.183 nan 4.420 nan 0.000 0.276 279 P C -1.508 175.984 177.300 0.321 0.000 1.261 279 P CA -0.622 62.569 63.100 0.151 0.000 0.800 279 P CB 0.450 32.241 31.700 0.151 0.000 1.066 280 Q N 0.769 120.709 119.800 0.234 0.000 2.261 280 Q HA 0.144 4.503 4.340 0.032 0.000 0.252 280 Q C -0.360 175.732 176.000 0.153 0.000 0.915 280 Q CA -0.661 55.275 55.803 0.222 0.000 0.915 280 Q CB 0.971 29.785 28.738 0.127 0.000 1.204 280 Q HN 0.541 nan 8.270 nan 0.000 0.421 281 W N 3.532 124.729 121.300 -0.171 0.000 2.257 281 W HA 0.140 4.827 4.660 0.046 0.000 0.337 281 W C 0.666 177.013 176.519 -0.287 0.000 1.321 281 W CA 1.550 58.566 57.345 -0.548 0.000 1.267 281 W CB 0.442 29.590 29.460 -0.520 0.000 1.187 281 W HN 1.092 nan 8.180 nan 0.000 0.565 282 G N 2.769 110.897 108.800 -1.121 0.000 2.175 282 G HA2 -0.311 3.668 3.960 0.032 0.000 0.244 282 G HA3 -0.311 3.668 3.960 0.032 0.000 0.244 282 G C 0.181 174.821 174.900 -0.434 0.000 0.982 282 G CA 0.264 44.867 45.100 -0.829 0.000 0.641 282 G HN 0.900 nan 8.290 nan 0.000 0.527 283 S N -0.498 115.018 115.700 -0.307 0.000 2.661 283 S HA 0.543 5.032 4.470 0.032 0.000 0.265 283 S C -0.122 174.378 174.600 -0.167 0.000 1.225 283 S CA 0.007 58.106 58.200 -0.169 0.000 0.986 283 S CB 1.450 64.603 63.200 -0.078 0.000 1.008 283 S HN 0.229 nan 8.310 nan 0.000 0.565 284 D N 0.958 121.294 120.400 -0.105 0.000 2.371 284 D HA 0.186 4.845 4.640 0.032 0.000 0.256 284 D C -0.315 175.947 176.300 -0.065 0.000 1.193 284 D CA 0.366 54.313 54.000 -0.089 0.000 0.881 284 D CB -0.024 40.738 40.800 -0.062 0.000 1.143 284 D HN 0.563 nan 8.370 nan 0.000 0.473 285 K N 2.110 122.470 120.400 -0.067 0.000 3.077 285 K HA -0.253 4.086 4.320 0.032 0.000 0.264 285 K C 1.185 177.791 176.600 0.011 0.000 1.008 285 K CA 0.571 56.841 56.287 -0.027 0.000 0.740 285 K CB -2.499 29.992 32.500 -0.015 0.000 1.273 285 K HN 0.652 nan 8.250 nan 0.000 0.477 286 C N -2.055 117.246 119.300 0.002 0.000 2.450 286 C HA -0.023 4.456 4.460 0.032 0.000 0.279 286 C C 2.119 177.302 174.990 0.323 0.000 1.335 286 C CA 0.551 59.641 59.018 0.120 0.000 1.749 286 C CB -0.280 27.460 27.740 0.000 0.000 1.963 286 C HN 0.557 nan 8.230 nan 0.000 0.501 287 E N 1.488 121.854 120.200 0.277 0.000 2.051 287 E HA -0.122 4.247 4.350 0.032 0.000 0.192 287 E C 2.644 179.334 176.600 0.149 0.000 0.991 287 E CA 1.950 58.538 56.400 0.314 0.000 0.799 287 E CB -0.243 29.605 29.700 0.246 0.000 0.748 287 E HN 0.882 nan 8.360 nan 0.000 0.449 288 E N 1.232 121.486 120.200 0.091 0.000 2.150 288 E HA -0.195 4.174 4.350 0.032 0.000 0.193 288 E C 1.862 178.483 176.600 0.035 0.000 0.985 288 E CA 1.044 57.472 56.400 0.047 0.000 0.814 288 E CB -0.504 29.213 29.700 0.028 0.000 0.752 288 E HN 0.084 nan 8.360 nan 0.000 0.466 289 Q N -0.925 118.904 119.800 0.048 0.000 2.230 289 Q HA 0.037 4.396 4.340 0.032 0.000 0.202 289 Q C 2.288 178.291 176.000 0.006 0.000 0.963 289 Q CA 1.061 56.879 55.803 0.026 0.000 0.866 289 Q CB -0.184 28.570 28.738 0.026 0.000 0.931 289 Q HN 0.531 nan 8.270 nan 0.000 0.452 290 L N 1.165 122.390 121.223 0.003 0.000 2.093 290 L HA -0.088 4.271 4.340 0.032 0.000 0.208 290 L C 2.130 178.938 176.870 -0.104 0.000 1.085 290 L CA 1.776 56.528 54.840 -0.147 0.000 0.755 290 L CB -0.424 41.381 42.059 -0.423 0.000 0.904 290 L HN 0.177 nan 8.230 nan 0.000 0.435 291 E N -0.668 119.504 120.200 -0.048 0.000 2.051 291 E HA -0.229 4.140 4.350 0.032 0.000 0.192 291 E C 1.891 178.485 176.600 -0.010 0.000 0.991 291 E CA 1.270 57.654 56.400 -0.026 0.000 0.799 291 E CB 0.056 29.754 29.700 -0.002 0.000 0.748 291 E HN 0.502 nan 8.360 nan 0.000 0.449 292 E N 0.059 120.258 120.200 -0.002 0.000 2.085 292 E HA -0.162 4.207 4.350 0.032 0.000 0.194 292 E C 2.178 178.783 176.600 0.008 0.000 0.994 292 E CA 1.522 57.925 56.400 0.006 0.000 0.801 292 E CB -0.617 29.085 29.700 0.004 0.000 0.743 292 E HN 0.316 nan 8.360 nan 0.000 0.453 293 T N 2.191 116.748 114.554 0.005 0.000 2.652 293 T HA -0.137 4.232 4.350 0.032 0.000 0.267 293 T C 1.947 176.689 174.700 0.070 0.000 1.039 293 T CA 1.161 63.281 62.100 0.032 0.000 1.153 293 T CB -0.137 68.745 68.868 0.023 0.000 0.863 293 T HN 0.042 nan 8.240 nan 0.000 0.428 294 I N 1.583 122.189 120.570 0.061 0.000 2.226 294 I HA -0.113 4.076 4.170 0.032 0.000 0.245 294 I C 2.248 178.376 176.117 0.019 0.000 1.100 294 I CA 1.310 62.665 61.300 0.092 0.000 1.374 294 I CB -1.104 36.889 38.000 -0.013 0.000 1.057 294 I HN 0.309 nan 8.210 nan 0.000 0.413 295 K N 0.686 121.069 120.400 -0.028 0.000 2.032 295 K HA -0.169 4.170 4.320 0.032 0.000 0.209 295 K C 1.855 178.402 176.600 -0.087 0.000 1.048 295 K CA 1.414 57.653 56.287 -0.079 0.000 0.927 295 K CB -0.210 32.308 32.500 0.029 0.000 0.712 295 K HN 0.311 nan 8.250 nan 0.000 0.441 296 N N 0.830 119.521 118.700 -0.017 0.000 2.223 296 N HA -0.133 4.626 4.740 0.032 0.000 0.185 296 N C 1.826 177.322 175.510 -0.023 0.000 1.016 296 N CA 0.952 53.997 53.050 -0.007 0.000 0.863 296 N CB -0.634 37.862 38.487 0.016 0.000 0.983 296 N HN 0.209 nan 8.380 nan 0.000 0.429 297 C N 0.801 120.102 119.300 0.002 0.000 2.429 297 C HA -0.013 4.466 4.460 0.032 0.000 0.277 297 C C 2.763 177.698 174.990 -0.092 0.000 1.262 297 C CA 0.298 59.306 59.018 -0.015 0.000 1.733 297 C CB -1.194 26.599 27.740 0.088 0.000 2.010 297 C HN 0.405 nan 8.230 nan 0.000 0.483 298 L N 0.300 121.423 121.223 -0.167 0.000 2.027 298 L HA -0.123 4.236 4.340 0.032 0.000 0.206 298 L C 2.680 179.410 176.870 -0.233 0.000 1.074 298 L CA 1.421 56.064 54.840 -0.328 0.000 0.745 298 L CB -0.938 40.582 42.059 -0.899 0.000 0.898 298 L HN 0.245 nan 8.230 nan 0.000 0.433 299 S N 0.181 115.774 115.700 -0.179 0.000 2.365 299 S HA -0.259 4.230 4.470 0.032 0.000 0.225 299 S C 2.212 176.793 174.600 -0.031 0.000 1.039 299 S CA 1.530 59.724 58.200 -0.009 0.000 1.033 299 S CB -0.405 62.810 63.200 0.025 0.000 0.887 299 S HN 0.512 nan 8.310 nan 0.000 0.447 300 A N 1.238 124.023 122.820 -0.059 0.000 1.933 300 A HA 0.121 4.460 4.320 0.032 0.000 0.218 300 A C 2.330 179.848 177.584 -0.110 0.000 1.175 300 A CA 1.730 53.719 52.037 -0.080 0.000 0.628 300 A CB -0.999 17.957 19.000 -0.074 0.000 0.814 300 A HN 0.528 nan 8.150 nan 0.000 0.444 301 A N -0.155 122.608 122.820 -0.096 0.000 1.898 301 A HA -0.145 4.194 4.320 0.032 0.000 0.216 301 A C 1.907 179.464 177.584 -0.044 0.000 1.181 301 A CA 1.676 53.664 52.037 -0.082 0.000 0.620 301 A CB -0.492 18.468 19.000 -0.067 0.000 0.819 301 A HN 0.607 nan 8.150 nan 0.000 0.442 302 E N -0.010 120.186 120.200 -0.006 0.000 2.106 302 E HA -0.162 4.207 4.350 0.032 0.000 0.192 302 E C 1.452 178.054 176.600 0.002 0.000 0.984 302 E CA 1.037 57.458 56.400 0.035 0.000 0.806 302 E CB -0.162 29.595 29.700 0.095 0.000 0.750 302 E HN 0.495 nan 8.360 nan 0.000 0.458 303 D N 0.749 121.134 120.400 -0.025 0.000 2.158 303 D HA -0.151 4.508 4.640 0.032 0.000 0.197 303 D C 1.359 177.615 176.300 -0.074 0.000 0.995 303 D CA 1.054 55.028 54.000 -0.044 0.000 0.846 303 D CB 0.002 40.767 40.800 -0.058 0.000 0.941 303 D HN -0.007 nan 8.370 nan 0.000 0.456 304 K N 0.657 120.979 120.400 -0.129 0.000 2.458 304 K HA 0.065 4.404 4.320 0.032 0.000 0.194 304 K C 0.238 176.822 176.600 -0.028 0.000 1.024 304 K CA -0.108 56.087 56.287 -0.155 0.000 1.108 304 K CB 0.175 32.415 32.500 -0.434 0.000 0.846 304 K HN 0.201 nan 8.250 nan 0.000 0.518 305 K N 0.979 121.376 120.400 -0.005 0.000 3.077 305 K HA -0.173 4.166 4.320 0.032 0.000 0.264 305 K C -0.397 176.232 176.600 0.047 0.000 1.008 305 K CA 0.296 56.600 56.287 0.029 0.000 0.740 305 K CB -1.801 30.719 32.500 0.033 0.000 1.273 305 K HN 0.195 nan 8.250 nan 0.000 0.477 306 L N 0.681 121.930 121.223 0.045 0.000 2.397 306 L HA 0.100 4.459 4.340 0.032 0.000 0.271 306 L C 1.659 178.561 176.870 0.053 0.000 1.148 306 L CA -0.084 54.793 54.840 0.061 0.000 0.825 306 L CB 0.611 42.706 42.059 0.060 0.000 1.117 306 L HN 0.139 nan 8.230 nan 0.000 0.456 307 K N 0.888 121.317 120.400 0.047 0.000 2.314 307 K HA 0.034 4.373 4.320 0.032 0.000 0.198 307 K C 0.378 177.000 176.600 0.037 0.000 1.045 307 K CA 0.413 56.723 56.287 0.038 0.000 0.988 307 K CB 0.338 32.855 32.500 0.028 0.000 0.783 307 K HN 0.743 nan 8.250 nan 0.000 0.484 308 S N -0.553 115.173 115.700 0.044 0.000 2.564 308 S HA 0.556 5.045 4.470 0.032 0.000 0.274 308 S C -1.112 173.507 174.600 0.032 0.000 1.124 308 S CA -0.907 57.326 58.200 0.055 0.000 0.869 308 S CB 2.379 65.654 63.200 0.124 0.000 1.105 308 S HN -0.115 nan 8.310 nan 0.000 0.472 309 V N 0.861 120.785 119.914 0.017 0.000 2.808 309 V HA 0.850 4.989 4.120 0.032 0.000 0.308 309 V C -0.690 175.352 176.094 -0.088 0.000 1.099 309 V CA -0.224 62.025 62.300 -0.085 0.000 0.920 309 V CB 1.823 33.551 31.823 -0.160 0.000 1.014 309 V HN 1.598 nan 8.190 nan 0.000 0.425 310 A N 5.759 128.469 122.820 -0.184 0.000 2.317 310 A HA 0.888 5.227 4.320 0.032 0.000 0.327 310 A C -1.183 176.167 177.584 -0.390 0.000 1.178 310 A CA -0.363 51.569 52.037 -0.176 0.000 0.817 310 A CB 0.721 19.638 19.000 -0.137 0.000 1.189 310 A HN 0.737 nan 8.150 nan 0.000 0.489 311 F N 3.870 123.662 119.950 -0.264 0.000 2.402 311 F HA 0.460 5.006 4.527 0.031 0.000 0.355 311 F C -1.847 173.808 175.800 -0.243 0.000 1.123 311 F CA -1.797 56.048 58.000 -0.258 0.000 1.021 311 F CB 2.115 40.942 39.000 -0.288 0.000 1.160 311 F HN 0.401 nan 8.300 nan 0.000 0.451 312 P HA 0.324 nan 4.420 nan 0.000 0.284 312 P C -2.768 174.390 177.300 -0.236 0.000 1.292 312 P CA -2.201 60.812 63.100 -0.144 0.000 0.800 312 P CB 0.218 31.890 31.700 -0.047 0.000 1.188 313 P HA 0.121 nan 4.420 nan 0.000 0.267 313 P C -0.267 176.963 177.300 -0.117 0.000 1.205 313 P CA 0.421 63.420 63.100 -0.169 0.000 0.765 313 P CB -0.161 31.473 31.700 -0.110 0.000 0.828 314 F N 3.598 123.611 119.950 0.105 0.000 2.586 314 F HA 0.119 4.661 4.527 0.025 0.000 0.344 314 F C -0.955 174.904 175.800 0.098 0.000 1.188 314 F CA -1.082 56.971 58.000 0.088 0.000 1.359 314 F CB -0.925 38.097 39.000 0.038 0.000 1.129 314 F HN 0.291 nan 8.300 nan 0.000 0.609 315 P HA 0.211 nan 4.420 nan 0.000 0.271 315 P C -1.160 176.259 177.300 0.198 0.000 1.244 315 P CA -0.252 62.986 63.100 0.231 0.000 0.793 315 P CB 0.764 32.591 31.700 0.212 0.000 0.984 316 S N -1.321 114.472 115.700 0.154 0.000 2.627 316 S HA 0.841 5.330 4.470 0.032 0.000 0.283 316 S C 0.101 174.764 174.600 0.104 0.000 1.127 316 S CA 0.115 58.386 58.200 0.118 0.000 0.863 316 S CB 2.088 65.347 63.200 0.097 0.000 1.121 316 S HN 0.818 nan 8.310 nan 0.000 0.479 317 G N 0.430 109.282 108.800 0.086 0.000 2.294 317 G HA2 0.368 4.347 3.960 0.032 0.000 0.061 317 G HA3 0.368 4.347 3.960 0.032 0.000 0.061 317 G C 0.437 175.381 174.900 0.073 0.000 0.835 317 G CA 0.809 45.956 45.100 0.078 0.000 1.182 317 G HN 0.847 nan 8.290 nan 0.000 0.449 318 R N 0.530 121.079 120.500 0.081 0.000 2.064 318 R HA 0.294 4.653 4.340 0.032 0.000 0.210 318 R C 1.728 178.093 176.300 0.109 0.000 1.221 318 R CA 1.620 57.769 56.100 0.081 0.000 1.055 318 R CB -1.634 28.707 30.300 0.069 0.000 0.946 318 R HN 0.913 nan 8.270 nan 0.000 0.459 319 N N 0.782 119.554 118.700 0.120 0.000 2.471 319 N HA 0.053 4.812 4.740 0.032 0.000 0.205 319 N C -0.502 175.136 175.510 0.214 0.000 1.251 319 N CA 0.157 53.297 53.050 0.151 0.000 0.843 319 N CB -0.790 37.774 38.487 0.128 0.000 1.044 319 N HN 0.412 nan 8.380 nan 0.000 0.461 320 C N 0.630 120.035 119.300 0.176 0.000 2.366 320 C HA 0.452 4.931 4.460 0.032 0.000 0.345 320 C C 0.498 175.462 174.990 -0.044 0.000 1.209 320 C CA -0.914 58.196 59.018 0.152 0.000 2.050 320 C CB -0.260 27.546 27.740 0.110 0.000 2.359 320 C HN 0.276 nan 8.230 nan 0.000 0.527 321 F N 3.063 122.882 119.950 -0.218 0.000 2.578 321 F HA 0.209 4.752 4.527 0.027 0.000 0.376 321 F C -1.453 173.980 175.800 -0.611 0.000 1.085 321 F CA -0.944 56.662 58.000 -0.657 0.000 1.260 321 F CB 0.207 38.928 39.000 -0.465 0.000 1.095 321 F HN 0.389 nan 8.300 nan 0.000 0.573 322 P HA -0.004 nan 4.420 nan 0.000 0.265 322 P C 0.161 177.326 177.300 -0.225 0.000 1.193 322 P CA 0.032 62.899 63.100 -0.389 0.000 0.765 322 P CB 0.626 32.072 31.700 -0.424 0.000 0.823 323 K N 2.002 122.332 120.400 -0.117 0.000 2.089 323 K HA -0.312 4.027 4.320 0.032 0.000 0.210 323 K C 1.954 178.469 176.600 -0.140 0.000 1.048 323 K CA 1.872 58.116 56.287 -0.072 0.000 0.926 323 K CB -0.204 32.276 32.500 -0.034 0.000 0.714 323 K HN 0.454 nan 8.250 nan 0.000 0.448 324 Q N 0.996 120.709 119.800 -0.146 0.000 2.014 324 Q HA -0.178 4.181 4.340 0.032 0.000 0.207 324 Q C 1.808 177.708 176.000 -0.166 0.000 0.993 324 Q CA 2.790 58.500 55.803 -0.155 0.000 0.850 324 Q CB -0.846 27.823 28.738 -0.115 0.000 0.916 324 Q HN 0.264 nan 8.270 nan 0.000 0.417 325 T N 0.571 115.029 114.554 -0.161 0.000 2.867 325 T HA -0.016 4.353 4.350 0.032 0.000 0.268 325 T C 1.765 176.406 174.700 -0.098 0.000 1.057 325 T CA 1.283 63.317 62.100 -0.110 0.000 1.136 325 T CB -0.640 68.129 68.868 -0.165 0.000 0.874 325 T HN 0.495 nan 8.240 nan 0.000 0.466 326 A N 1.657 124.391 122.820 -0.144 0.000 1.855 326 A HA 0.195 4.534 4.320 0.032 0.000 0.215 326 A C 2.687 180.176 177.584 -0.159 0.000 1.191 326 A CA 1.755 53.655 52.037 -0.228 0.000 0.613 326 A CB -1.223 17.685 19.000 -0.153 0.000 0.829 326 A HN 0.494 nan 8.150 nan 0.000 0.442 327 A N -0.945 121.710 122.820 -0.276 0.000 1.883 327 A HA -0.248 4.091 4.320 0.032 0.000 0.217 327 A C 2.208 179.605 177.584 -0.312 0.000 1.186 327 A CA 1.953 53.641 52.037 -0.583 0.000 0.624 327 A CB -0.685 17.651 19.000 -1.106 0.000 0.822 327 A HN 0.651 nan 8.150 nan 0.000 0.444 328 Q N -0.566 119.099 119.800 -0.224 0.000 2.030 328 Q HA -0.151 4.208 4.340 0.032 0.000 0.204 328 Q C 2.062 178.016 176.000 -0.076 0.000 0.986 328 Q CA 2.187 57.913 55.803 -0.128 0.000 0.843 328 Q CB -0.235 28.450 28.738 -0.089 0.000 0.904 328 Q HN 0.427 nan 8.270 nan 0.000 0.420 329 V N 0.051 119.924 119.914 -0.069 0.000 2.358 329 V HA -0.243 3.896 4.120 0.032 0.000 0.246 329 V C 2.206 178.271 176.094 -0.049 0.000 1.047 329 V CA 2.116 64.387 62.300 -0.047 0.000 1.035 329 V CB -0.729 31.065 31.823 -0.049 0.000 0.658 329 V HN 0.481 nan 8.190 nan 0.000 0.452 330 T N 0.360 114.887 114.554 -0.046 0.000 2.746 330 T HA -0.109 4.260 4.350 0.032 0.000 0.267 330 T C 1.907 176.624 174.700 0.027 0.000 1.039 330 T CA 1.411 63.516 62.100 0.007 0.000 1.142 330 T CB -0.270 68.691 68.868 0.155 0.000 0.866 330 T HN 0.276 nan 8.240 nan 0.000 0.444 331 L N 0.733 121.972 121.223 0.026 0.000 2.046 331 L HA -0.085 4.274 4.340 0.032 0.000 0.208 331 L C 2.845 179.743 176.870 0.047 0.000 1.077 331 L CA 1.237 56.105 54.840 0.046 0.000 0.747 331 L CB -0.448 41.602 42.059 -0.015 0.000 0.896 331 L HN 0.166 nan 8.230 nan 0.000 0.432 332 K N 0.486 120.896 120.400 0.017 0.000 2.097 332 K HA -0.152 4.187 4.320 0.032 0.000 0.205 332 K C 2.036 178.652 176.600 0.027 0.000 1.050 332 K CA 1.334 57.634 56.287 0.021 0.000 0.938 332 K CB 0.045 32.549 32.500 0.007 0.000 0.718 332 K HN 0.267 nan 8.250 nan 0.000 0.442 333 A N 1.279 124.106 122.820 0.012 0.000 1.898 333 A HA -0.102 4.237 4.320 0.032 0.000 0.216 333 A C 2.155 179.743 177.584 0.007 0.000 1.181 333 A CA 1.141 53.181 52.037 0.004 0.000 0.620 333 A CB -0.418 18.568 19.000 -0.023 0.000 0.819 333 A HN 0.278 nan 8.150 nan 0.000 0.442 334 I N 0.762 121.341 120.570 0.015 0.000 2.142 334 I HA -0.285 3.904 4.170 0.032 0.000 0.240 334 I C 2.984 179.170 176.117 0.115 0.000 1.078 334 I CA 1.752 63.066 61.300 0.023 0.000 1.343 334 I CB -0.304 37.781 38.000 0.142 0.000 1.046 334 I HN 0.488 nan 8.210 nan 0.000 0.405 335 S N 1.376 117.184 115.700 0.180 0.000 2.348 335 S HA -0.209 4.280 4.470 0.032 0.000 0.221 335 S C 2.315 177.002 174.600 0.145 0.000 1.033 335 S CA 0.935 59.264 58.200 0.216 0.000 1.010 335 S CB -1.060 62.227 63.200 0.144 0.000 0.891 335 S HN 0.415 nan 8.310 nan 0.000 0.442 336 A N 2.078 124.946 122.820 0.081 0.000 1.927 336 A HA -0.262 4.077 4.320 0.032 0.000 0.220 336 A C 2.109 179.705 177.584 0.019 0.000 1.185 336 A CA 2.365 54.429 52.037 0.046 0.000 0.639 336 A CB -1.517 17.502 19.000 0.033 0.000 0.820 336 A HN 0.834 nan 8.150 nan 0.000 0.451 337 H N -1.787 117.219 119.070 -0.105 0.000 2.353 337 H HA -0.117 4.458 4.556 0.032 0.000 0.300 337 H C 1.525 176.739 175.328 -0.190 0.000 1.090 337 H CA 2.160 58.082 56.048 -0.211 0.000 1.327 337 H CB -0.300 29.226 29.762 -0.394 0.000 1.383 337 H HN 0.439 nan 8.280 nan 0.000 0.508 338 F N 0.598 120.556 119.950 0.013 0.000 2.407 338 F HA -0.059 4.485 4.527 0.029 0.000 0.299 338 F C 2.020 177.775 175.800 -0.076 0.000 1.097 338 F CA 0.920 58.898 58.000 -0.037 0.000 1.422 338 F CB -0.237 38.798 39.000 0.058 0.000 1.067 338 F HN 0.248 nan 8.300 nan 0.000 0.539 339 D N 0.167 120.619 120.400 0.085 0.000 2.117 339 D HA -0.142 4.517 4.640 0.032 0.000 0.197 339 D C 1.587 177.875 176.300 -0.021 0.000 0.987 339 D CA 1.472 55.492 54.000 0.034 0.000 0.829 339 D CB -0.300 40.517 40.800 0.028 0.000 0.961 339 D HN 0.252 nan 8.370 nan 0.000 0.460 340 D N -0.381 119.970 120.400 -0.082 0.000 2.354 340 D HA 0.024 4.683 4.640 0.032 0.000 0.209 340 D C 0.532 176.749 176.300 -0.139 0.000 1.015 340 D CA 0.226 54.168 54.000 -0.096 0.000 0.867 340 D CB 0.194 40.938 40.800 -0.094 0.000 0.933 340 D HN -0.072 nan 8.370 nan 0.000 0.520 341 S N -0.279 115.292 115.700 -0.215 0.000 2.554 341 S HA 0.554 5.043 4.470 0.032 0.000 0.278 341 S C 0.000 174.561 174.600 -0.066 0.000 1.242 341 S CA -0.510 57.561 58.200 -0.214 0.000 1.051 341 S CB 0.874 63.808 63.200 -0.443 0.000 0.986 341 S HN 0.225 nan 8.310 nan 0.000 0.502 342 S N 2.288 117.968 115.700 -0.034 0.000 2.420 342 S HA 0.650 5.139 4.470 0.032 0.000 0.313 342 S C 0.522 175.134 174.600 0.019 0.000 1.079 342 S CA -0.170 58.028 58.200 -0.003 0.000 1.104 342 S CB 0.072 63.269 63.200 -0.004 0.000 0.969 342 S HN 1.991 nan 8.310 nan 0.000 0.471 343 A N 2.176 125.014 122.820 0.030 0.000 2.800 343 A HA -0.055 4.284 4.320 0.032 0.000 0.292 343 A C 0.734 178.356 177.584 0.063 0.000 1.474 343 A CA 0.688 52.747 52.037 0.038 0.000 0.744 343 A CB -2.201 16.814 19.000 0.025 0.000 1.044 343 A HN 1.789 nan 8.150 nan 0.000 0.489 344 S N 0.132 115.895 115.700 0.105 0.000 2.546 344 S HA 0.331 4.820 4.470 0.032 0.000 0.290 344 S C 1.698 176.367 174.600 0.114 0.000 1.290 344 S CA 0.490 58.790 58.200 0.166 0.000 1.069 344 S CB 0.360 63.768 63.200 0.346 0.000 0.846 344 S HN 1.834 nan 8.310 nan 0.000 0.495 345 S N 4.766 120.529 115.700 0.104 0.000 2.481 345 S HA 0.088 4.577 4.470 0.032 0.000 0.231 345 S C 0.582 175.226 174.600 0.073 0.000 0.996 345 S CA 0.142 58.384 58.200 0.070 0.000 0.942 345 S CB -0.418 62.817 63.200 0.059 0.000 0.768 345 S HN 0.643 nan 8.310 nan 0.000 0.520 346 L N 2.204 123.507 121.223 0.134 0.000 2.369 346 L HA 0.260 4.619 4.340 0.032 0.000 0.279 346 L C 1.232 178.102 176.870 0.000 0.000 1.108 346 L CA -0.387 54.529 54.840 0.127 0.000 0.852 346 L CB 0.721 42.966 42.059 0.310 0.000 1.169 346 L HN 0.103 nan 8.230 nan 0.000 0.452 347 K N 1.553 121.927 120.400 -0.044 0.000 2.365 347 K HA 0.247 4.586 4.320 0.032 0.000 0.195 347 K C 0.011 176.517 176.600 -0.156 0.000 1.079 347 K CA 0.366 56.584 56.287 -0.116 0.000 0.979 347 K CB 0.467 32.925 32.500 -0.070 0.000 0.929 347 K HN 0.497 nan 8.250 nan 0.000 0.523 348 N N 0.960 119.578 118.700 -0.137 0.000 2.352 348 N HA 0.241 5.000 4.740 0.032 0.000 0.291 348 N C -1.340 173.982 175.510 -0.312 0.000 1.040 348 N CA -0.296 52.585 53.050 -0.283 0.000 0.864 348 N CB 3.004 41.310 38.487 -0.301 0.000 1.440 348 N HN -0.285 nan 8.380 nan 0.000 0.483 349 V N 3.385 123.064 119.914 -0.392 0.000 2.407 349 V HA 0.418 4.557 4.120 0.032 0.000 0.291 349 V C -1.011 174.759 176.094 -0.540 0.000 1.018 349 V CA -0.655 61.460 62.300 -0.308 0.000 0.842 349 V CB 0.524 32.293 31.823 -0.091 0.000 0.996 349 V HN 0.484 nan 8.190 nan 0.000 0.426 350 Y N 3.895 124.035 120.300 -0.267 0.000 2.387 350 Y HA 0.672 5.239 4.550 0.028 0.000 0.336 350 Y C -0.318 175.299 175.900 -0.471 0.000 1.067 350 Y CA -0.918 57.032 58.100 -0.251 0.000 1.114 350 Y CB 1.536 39.905 38.460 -0.152 0.000 1.208 350 Y HN 0.523 nan 8.280 nan 0.000 0.458 351 F N 3.352 123.337 119.950 0.060 0.000 2.375 351 F HA 0.426 4.976 4.527 0.038 0.000 0.361 351 F C -0.538 175.179 175.800 -0.139 0.000 1.117 351 F CA -0.767 57.152 58.000 -0.135 0.000 1.037 351 F CB 0.663 39.387 39.000 -0.460 0.000 1.192 351 F HN 0.175 nan 8.300 nan 0.000 0.452 352 L N 5.504 126.716 121.223 -0.018 0.000 2.315 352 L HA 0.448 4.807 4.340 0.032 0.000 0.283 352 L C -0.514 176.153 176.870 -0.339 0.000 1.089 352 L CA -0.177 54.607 54.840 -0.094 0.000 0.833 352 L CB 0.482 42.502 42.059 -0.066 0.000 1.170 352 L HN 0.547 nan 8.230 nan 0.000 0.442 353 L N 2.879 123.929 121.223 -0.288 0.000 2.381 353 L HA 0.428 4.787 4.340 0.032 0.000 0.268 353 L C -0.242 176.525 176.870 -0.172 0.000 0.997 353 L CA -0.424 54.224 54.840 -0.320 0.000 0.818 353 L CB 2.148 44.140 42.059 -0.111 0.000 1.310 353 L HN 0.402 nan 8.230 nan 0.000 0.416 354 F N -0.898 119.084 119.950 0.052 0.000 2.592 354 F HA 0.130 4.671 4.527 0.024 0.000 0.280 354 F C 0.963 176.784 175.800 0.035 0.000 1.083 354 F CA -0.538 57.483 58.000 0.036 0.000 1.365 354 F CB 0.119 39.140 39.000 0.035 0.000 1.100 354 F HN 0.452 nan 8.300 nan 0.000 0.633 355 D N -0.932 119.592 120.400 0.207 0.000 2.272 355 D HA 0.180 4.839 4.640 0.032 0.000 0.247 355 D C 0.788 177.144 176.300 0.095 0.000 0.990 355 D CA -0.207 53.874 54.000 0.136 0.000 0.931 355 D CB 1.872 42.746 40.800 0.123 0.000 1.195 355 D HN -0.161 nan 8.370 nan 0.000 0.477 356 S N 0.491 116.235 115.700 0.074 0.000 2.359 356 S HA -0.228 4.261 4.470 0.032 0.000 0.223 356 S C 1.528 176.160 174.600 0.053 0.000 1.039 356 S CA 1.464 59.698 58.200 0.057 0.000 1.042 356 S CB -0.303 62.924 63.200 0.045 0.000 0.915 356 S HN 0.717 nan 8.310 nan 0.000 0.439 357 E N 0.751 120.981 120.200 0.051 0.000 2.085 357 E HA -0.147 4.222 4.350 0.032 0.000 0.194 357 E C 2.038 178.669 176.600 0.052 0.000 0.994 357 E CA 1.367 57.792 56.400 0.042 0.000 0.801 357 E CB -0.085 29.637 29.700 0.036 0.000 0.743 357 E HN 0.404 nan 8.360 nan 0.000 0.453 358 S N 0.529 116.273 115.700 0.074 0.000 2.368 358 S HA -0.114 4.375 4.470 0.032 0.000 0.224 358 S C 1.988 176.673 174.600 0.142 0.000 1.029 358 S CA 0.957 59.222 58.200 0.109 0.000 0.988 358 S CB -0.209 63.061 63.200 0.115 0.000 0.838 358 S HN 0.289 nan 8.310 nan 0.000 0.462 359 I N 1.539 122.168 120.570 0.099 0.000 2.264 359 I HA -0.187 4.002 4.170 0.032 0.000 0.248 359 I C 2.618 178.784 176.117 0.082 0.000 1.111 359 I CA 1.260 62.612 61.300 0.087 0.000 1.382 359 I CB -0.748 37.288 38.000 0.062 0.000 1.060 359 I HN 0.376 nan 8.210 nan 0.000 0.418 360 G N 0.947 109.782 108.800 0.059 0.000 2.394 360 G HA2 -0.140 3.839 3.960 0.032 0.000 0.215 360 G HA3 -0.140 3.839 3.960 0.032 0.000 0.215 360 G C 1.625 176.537 174.900 0.021 0.000 1.165 360 G CA 0.235 45.357 45.100 0.036 0.000 0.784 360 G HN 0.184 nan 8.290 nan 0.000 0.535 361 I N -0.265 120.311 120.570 0.011 0.000 2.226 361 I HA -0.121 4.067 4.170 0.032 0.000 0.245 361 I C 2.433 178.493 176.117 -0.094 0.000 1.100 361 I CA 1.115 62.381 61.300 -0.056 0.000 1.374 361 I CB -0.854 37.091 38.000 -0.092 0.000 1.057 361 I HN 0.138 nan 8.210 nan 0.000 0.413 362 Y N 0.773 121.025 120.300 -0.081 0.000 2.242 362 Y HA -0.160 4.398 4.550 0.013 0.000 0.291 362 Y C 2.646 178.473 175.900 -0.122 0.000 1.137 362 Y CA 1.190 59.206 58.100 -0.140 0.000 1.181 362 Y CB -0.483 37.868 38.460 -0.182 0.000 0.989 362 Y HN -0.130 nan 8.280 nan 0.000 0.527 363 V N -0.268 119.687 119.914 0.069 0.000 2.358 363 V HA -0.329 3.810 4.120 0.032 0.000 0.246 363 V C 2.088 178.181 176.094 -0.001 0.000 1.047 363 V CA 1.947 64.263 62.300 0.028 0.000 1.035 363 V CB -0.597 31.243 31.823 0.028 0.000 0.658 363 V HN 0.411 nan 8.190 nan 0.000 0.452 364 Q N -0.570 119.221 119.800 -0.015 0.000 2.030 364 Q HA -0.236 4.123 4.340 0.032 0.000 0.204 364 Q C 2.402 178.375 176.000 -0.044 0.000 0.986 364 Q CA 1.806 57.592 55.803 -0.029 0.000 0.843 364 Q CB -0.183 28.532 28.738 -0.037 0.000 0.904 364 Q HN 0.560 nan 8.270 nan 0.000 0.420 365 E N 0.233 120.386 120.200 -0.078 0.000 2.106 365 E HA -0.140 4.229 4.350 0.032 0.000 0.192 365 E C 1.826 178.389 176.600 -0.063 0.000 0.984 365 E CA 0.855 57.198 56.400 -0.096 0.000 0.806 365 E CB -0.170 29.419 29.700 -0.184 0.000 0.750 365 E HN 0.368 nan 8.360 nan 0.000 0.458 366 M N 0.230 119.803 119.600 -0.046 0.000 2.279 366 M HA -0.101 4.398 4.480 0.032 0.000 0.264 366 M C 1.992 178.285 176.300 -0.011 0.000 1.062 366 M CA 1.298 56.584 55.300 -0.024 0.000 1.099 366 M CB 0.030 32.621 32.600 -0.015 0.000 1.394 366 M HN 0.075 nan 8.290 nan 0.000 0.426 367 A N 0.179 122.991 122.820 -0.012 0.000 2.015 367 A HA -0.068 4.271 4.320 0.032 0.000 0.219 367 A C 0.847 178.427 177.584 -0.007 0.000 1.163 367 A CA 0.914 52.947 52.037 -0.007 0.000 0.646 367 A CB -0.395 18.601 19.000 -0.006 0.000 0.806 367 A HN 0.411 nan 8.150 nan 0.000 0.448 368 K N -0.535 119.857 120.400 -0.014 0.000 2.298 368 K HA 0.564 4.903 4.320 0.032 0.000 0.280 368 K C -0.296 176.301 176.600 -0.004 0.000 1.032 368 K CA 0.450 56.731 56.287 -0.011 0.000 0.958 368 K CB 0.809 33.298 32.500 -0.018 0.000 0.978 368 K HN 0.362 nan 8.250 nan 0.000 0.472 369 L N 0.000 121.224 121.223 0.001 0.000 2.949 369 L HA 0.000 4.359 4.340 0.032 0.000 0.249 369 L CA 0.000 54.844 54.840 0.008 0.000 0.813 369 L CB 0.000 42.066 42.059 0.013 0.000 0.961 369 L HN 0.000 nan 8.230 nan 0.000 0.502