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 2wtv_1_D DATA FIRST_RESID 125 DATA SEQUENCE KRQWALEDFE IGRPLGKGKF GNVYLAREKQ SKFILALKVL FKAQLEKAGV DATA SEQUENCE EHQLRREVEI QSHLRHPNIL RLYGYFHDAT RVYLILEYAP RGEVYKELQK DATA SEQUENCE LSKFDEQRTA TYITELANAL SYCHSKRVIH RDIKPENLLL GSAGELKIAD DATA SEQUENCE FGWSVHAPSS RRXXLXGTLD YLPPEMIEGR MHDEKVDLWS LGVLCYEFLV DATA SEQUENCE GKPPFEANTY QETYKRISRV EFTFPDFVTE GARDLISRLL KHNPSQRPML DATA SEQUENCE REVLEHPWIT ANSSK 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 125 K HA 0.000 nan 4.320 nan 0.000 0.191 125 K C 0.000 176.506 176.600 -0.157 0.000 0.988 125 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 125 K CB 0.000 32.458 32.500 -0.069 0.000 1.064 126 R N 1.908 122.264 120.500 -0.241 0.000 2.698 126 R HA -0.022 4.318 4.340 -0.001 0.000 0.266 126 R C -0.837 175.137 176.300 -0.542 0.000 1.026 126 R CA 0.548 56.402 56.100 -0.411 0.000 1.102 126 R CB 0.646 30.616 30.300 -0.550 0.000 0.978 126 R HN 0.198 nan 8.270 nan 0.000 0.436 127 Q N 3.941 123.421 119.800 -0.533 0.000 2.333 127 Q HA 0.216 4.555 4.340 -0.001 0.000 0.265 127 Q C -1.711 173.974 176.000 -0.524 0.000 0.989 127 Q CA -0.356 55.189 55.803 -0.430 0.000 0.842 127 Q CB 0.795 29.388 28.738 -0.242 0.000 1.262 127 Q HN 0.488 nan 8.270 nan 0.000 0.451 128 W N 2.966 124.133 121.300 -0.223 0.000 2.251 128 W HA 0.701 5.361 4.660 -0.000 0.000 0.329 128 W C 0.019 176.043 176.519 -0.825 0.000 1.234 128 W CA -0.422 56.670 57.345 -0.422 0.000 1.228 128 W CB 1.311 30.624 29.460 -0.246 0.000 1.135 128 W HN 0.743 nan 8.180 nan 0.000 0.576 129 A N 2.377 124.822 122.820 -0.625 0.000 2.556 129 A HA 0.392 4.712 4.320 -0.001 0.000 0.294 129 A C 0.192 177.480 177.584 -0.493 0.000 1.091 129 A CA -0.737 50.901 52.037 -0.665 0.000 0.704 129 A CB 1.338 20.163 19.000 -0.291 0.000 1.300 129 A HN 0.830 nan 8.150 nan 0.000 0.406 130 L N -0.047 121.050 121.223 -0.210 0.000 2.081 130 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 130 L C 1.923 178.841 176.870 0.080 0.000 1.080 130 L CA 2.064 56.931 54.840 0.045 0.000 0.754 130 L CB -0.122 41.913 42.059 -0.039 0.000 0.893 130 L HN 0.988 nan 8.230 nan 0.000 0.433 131 E N -0.354 119.827 120.200 -0.032 0.000 2.409 131 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 131 E C 1.360 177.902 176.600 -0.098 0.000 1.024 131 E CA 0.554 56.928 56.400 -0.043 0.000 0.861 131 E CB -0.129 29.534 29.700 -0.063 0.000 0.788 131 E HN 0.435 nan 8.360 nan 0.000 0.521 132 D N -0.517 119.761 120.400 -0.203 0.000 2.363 132 D HA -0.028 4.612 4.640 -0.001 0.000 0.226 132 D C -0.473 175.423 176.300 -0.673 0.000 1.020 132 D CA 0.563 54.302 54.000 -0.435 0.000 0.892 132 D CB 0.125 40.616 40.800 -0.514 0.000 0.900 132 D HN 0.128 nan 8.370 nan 0.000 0.531 133 F N 0.712 120.665 119.950 0.005 0.000 2.507 133 F HA 0.290 4.817 4.527 -0.000 0.000 0.325 133 F C 0.464 176.259 175.800 -0.009 0.000 1.116 133 F CA -1.066 56.937 58.000 0.005 0.000 0.930 133 F CB 1.505 40.515 39.000 0.017 0.000 1.146 133 F HN -0.385 nan 8.300 nan 0.000 0.447 134 E N 3.874 124.164 120.200 0.152 0.000 2.130 134 E HA 0.367 4.717 4.350 -0.001 0.000 0.284 134 E C -0.722 175.925 176.600 0.078 0.000 1.018 134 E CA -0.248 56.201 56.400 0.080 0.000 0.817 134 E CB 1.228 30.954 29.700 0.044 0.000 1.078 134 E HN 0.460 nan 8.360 nan 0.000 0.396 135 I N 3.442 124.034 120.570 0.036 0.000 2.297 135 I HA 0.187 4.356 4.170 -0.001 0.000 0.291 135 I C 0.982 177.102 176.117 0.005 0.000 1.033 135 I CA -0.149 61.147 61.300 -0.007 0.000 1.253 135 I CB 1.018 38.941 38.000 -0.127 0.000 1.396 135 I HN 0.569 nan 8.210 nan 0.000 0.476 136 G N 6.192 115.012 108.800 0.032 0.000 2.666 136 G HA2 0.312 4.272 3.960 -0.001 0.000 0.207 136 G HA3 0.312 4.272 3.960 -0.001 0.000 0.207 136 G C -0.060 174.902 174.900 0.104 0.000 1.481 136 G CA -0.750 44.374 45.100 0.041 0.000 1.071 136 G HN 0.693 nan 8.290 nan 0.000 0.572 137 R N 0.129 120.677 120.500 0.080 0.000 2.643 137 R HA 0.292 4.631 4.340 -0.001 0.000 0.270 137 R C -2.685 173.702 176.300 0.146 0.000 1.061 137 R CA -0.920 55.243 56.100 0.105 0.000 1.107 137 R CB 0.023 30.355 30.300 0.054 0.000 0.999 137 R HN 0.103 nan 8.270 nan 0.000 0.460 138 P HA 0.026 nan 4.420 nan 0.000 0.271 138 P C -0.114 177.140 177.300 -0.078 0.000 1.216 138 P CA -0.107 62.940 63.100 -0.089 0.000 0.771 138 P CB 0.668 32.290 31.700 -0.130 0.000 0.864 139 L N 1.311 122.465 121.223 -0.114 0.000 2.354 139 L HA 0.384 4.724 4.340 -0.001 0.000 0.212 139 L C 1.222 178.069 176.870 -0.039 0.000 1.091 139 L CA 0.660 55.487 54.840 -0.021 0.000 0.828 139 L CB -0.169 41.917 42.059 0.045 0.000 0.973 139 L HN 0.608 nan 8.230 nan 0.000 0.461 140 G N -0.352 108.382 108.800 -0.109 0.000 2.328 140 G HA2 0.168 4.127 3.960 -0.001 0.000 0.295 140 G HA3 0.168 4.127 3.960 -0.001 0.000 0.295 140 G C -1.947 172.880 174.900 -0.122 0.000 1.413 140 G CA -0.711 44.341 45.100 -0.080 0.000 0.817 140 G HN -0.185 nan 8.290 nan 0.000 0.546 141 K N 0.266 120.621 120.400 -0.075 0.000 2.307 141 K HA 0.629 4.949 4.320 -0.001 0.000 0.263 141 K C 0.661 177.231 176.600 -0.051 0.000 0.973 141 K CA -0.177 56.067 56.287 -0.071 0.000 0.846 141 K CB 1.091 33.564 32.500 -0.045 0.000 1.100 141 K HN 0.794 nan 8.250 nan 0.000 0.438 142 G N 2.387 111.145 108.800 -0.069 0.000 2.531 142 G HA2 0.135 4.095 3.960 -0.001 0.000 0.281 142 G HA3 0.135 4.095 3.960 -0.001 0.000 0.281 142 G C 0.043 174.854 174.900 -0.149 0.000 1.382 142 G CA -0.458 44.587 45.100 -0.092 0.000 1.045 142 G HN 0.697 nan 8.290 nan 0.000 0.533 143 K N -1.195 119.002 120.400 -0.339 0.000 2.365 143 K HA 0.159 4.479 4.320 -0.001 0.000 0.197 143 K C 0.438 176.552 176.600 -0.810 0.000 1.042 143 K CA 0.809 56.693 56.287 -0.673 0.000 0.987 143 K CB 0.106 31.934 32.500 -1.120 0.000 0.779 143 K HN 0.385 nan 8.250 nan 0.000 0.484 144 F N -0.593 119.357 119.950 -0.000 0.000 2.825 144 F HA 0.350 4.877 4.527 -0.001 0.000 0.322 144 F C 0.620 176.446 175.800 0.043 0.000 1.127 144 F CA -0.607 57.416 58.000 0.037 0.000 1.164 144 F CB 1.628 40.663 39.000 0.058 0.000 1.101 144 F HN -0.035 nan 8.300 nan 0.000 0.529 145 G N -0.029 108.837 108.800 0.110 0.000 2.345 145 G HA2 0.145 4.105 3.960 -0.001 0.000 0.285 145 G HA3 0.145 4.105 3.960 -0.001 0.000 0.285 145 G C -1.860 173.046 174.900 0.010 0.000 1.297 145 G CA -1.002 44.154 45.100 0.093 0.000 0.875 145 G HN -0.092 nan 8.290 nan 0.000 0.506 146 N N -1.282 117.413 118.700 -0.009 0.000 2.402 146 N HA 0.713 5.453 4.740 -0.001 0.000 0.294 146 N C -0.848 174.512 175.510 -0.251 0.000 1.203 146 N CA -0.404 52.524 53.050 -0.203 0.000 0.838 146 N CB 2.286 40.518 38.487 -0.424 0.000 1.306 146 N HN 0.447 nan 8.380 nan 0.000 0.510 147 V N 1.468 121.174 119.914 -0.346 0.000 2.513 147 V HA 0.482 4.601 4.120 -0.001 0.000 0.299 147 V C -1.120 174.758 176.094 -0.359 0.000 1.035 147 V CA -0.538 61.641 62.300 -0.202 0.000 0.889 147 V CB 0.744 32.522 31.823 -0.076 0.000 0.988 147 V HN 0.513 nan 8.190 nan 0.000 0.440 148 Y N 2.381 122.688 120.300 0.012 0.000 2.536 148 Y HA 0.522 5.071 4.550 -0.000 0.000 0.347 148 Y C 0.006 175.879 175.900 -0.046 0.000 1.000 148 Y CA -0.936 57.162 58.100 -0.003 0.000 1.051 148 Y CB 1.732 40.196 38.460 0.007 0.000 1.259 148 Y HN 0.415 nan 8.280 nan 0.000 0.468 149 L N 2.919 124.178 121.223 0.061 0.000 2.360 149 L HA 0.645 4.985 4.340 -0.001 0.000 0.276 149 L C -0.331 176.505 176.870 -0.056 0.000 1.121 149 L CA 0.055 54.808 54.840 -0.144 0.000 0.845 149 L CB 0.189 42.115 42.059 -0.222 0.000 1.143 149 L HN 0.900 nan 8.230 nan 0.000 0.452 150 A N 6.378 129.147 122.820 -0.084 0.000 2.566 150 A HA 0.779 5.099 4.320 -0.001 0.000 0.292 150 A C -1.085 176.521 177.584 0.037 0.000 1.112 150 A CA -0.773 51.272 52.037 0.013 0.000 0.707 150 A CB 1.705 20.734 19.000 0.048 0.000 1.302 150 A HN 0.769 nan 8.150 nan 0.000 0.409 151 R N 0.883 121.449 120.500 0.111 0.000 2.599 151 R HA 0.404 4.743 4.340 -0.001 0.000 0.295 151 R C -0.768 175.662 176.300 0.218 0.000 0.963 151 R CA -0.816 55.358 56.100 0.123 0.000 0.883 151 R CB 1.942 32.275 30.300 0.054 0.000 1.171 151 R HN 0.773 nan 8.270 nan 0.000 0.450 152 E N 2.939 123.267 120.200 0.213 0.000 2.344 152 E HA -0.019 4.330 4.350 -0.001 0.000 0.270 152 E C 0.075 176.666 176.600 -0.015 0.000 1.021 152 E CA 0.349 56.762 56.400 0.023 0.000 0.887 152 E CB 1.014 30.728 29.700 0.024 0.000 0.997 152 E HN 0.454 nan 8.360 nan 0.000 0.429 153 K N 2.928 123.264 120.400 -0.107 0.000 2.026 153 K HA -0.227 4.093 4.320 -0.001 0.000 0.208 153 K C 1.925 178.509 176.600 -0.026 0.000 1.048 153 K CA 1.745 57.998 56.287 -0.057 0.000 0.929 153 K CB 0.150 32.597 32.500 -0.088 0.000 0.713 153 K HN 0.399 nan 8.250 nan 0.000 0.439 154 Q N -0.193 119.592 119.800 -0.025 0.000 2.008 154 Q HA -0.075 4.265 4.340 -0.001 0.000 0.196 154 Q C 2.133 178.142 176.000 0.015 0.000 0.973 154 Q CA 1.858 57.654 55.803 -0.012 0.000 0.826 154 Q CB -0.050 28.673 28.738 -0.025 0.000 0.894 154 Q HN 0.314 nan 8.270 nan 0.000 0.439 155 S N 0.057 115.781 115.700 0.040 0.000 2.481 155 S HA -0.075 4.395 4.470 -0.001 0.000 0.231 155 S C 0.572 175.231 174.600 0.099 0.000 0.996 155 S CA 0.797 59.039 58.200 0.070 0.000 0.942 155 S CB -0.108 63.141 63.200 0.083 0.000 0.768 155 S HN 0.347 nan 8.310 nan 0.000 0.520 156 K N -0.884 119.566 120.400 0.085 0.000 3.349 156 K HA -0.212 4.108 4.320 -0.001 0.000 0.310 156 K C -0.209 176.453 176.600 0.103 0.000 1.267 156 K CA 0.840 57.171 56.287 0.073 0.000 0.920 156 K CB -2.448 30.077 32.500 0.042 0.000 1.240 156 K HN 0.557 nan 8.250 nan 0.000 0.453 157 F N 1.948 121.896 119.950 -0.004 0.000 2.571 157 F HA 0.145 4.672 4.527 -0.001 0.000 0.384 157 F C 0.683 176.490 175.800 0.011 0.000 1.058 157 F CA -0.148 57.847 58.000 -0.008 0.000 1.200 157 F CB 0.357 39.328 39.000 -0.049 0.000 1.077 157 F HN -0.043 nan 8.300 nan 0.000 0.558 158 I N 7.472 127.767 120.570 -0.458 0.000 2.529 158 I HA 0.249 4.419 4.170 -0.001 0.000 0.284 158 I C -0.460 175.497 176.117 -0.266 0.000 1.082 158 I CA -0.263 60.860 61.300 -0.296 0.000 1.406 158 I CB 0.786 38.633 38.000 -0.255 0.000 1.405 158 I HN 0.605 nan 8.210 nan 0.000 0.548 159 L N 4.497 125.697 121.223 -0.037 0.000 2.765 159 L HA 0.939 5.279 4.340 -0.001 0.000 0.263 159 L C -1.035 175.880 176.870 0.075 0.000 1.068 159 L CA -0.847 54.095 54.840 0.169 0.000 0.903 159 L CB 1.606 43.878 42.059 0.355 0.000 1.512 159 L HN 0.459 nan 8.230 nan 0.000 0.404 160 A N 1.069 123.992 122.820 0.171 0.000 2.288 160 A HA 0.804 5.124 4.320 -0.001 0.000 0.320 160 A C -1.167 176.456 177.584 0.065 0.000 1.217 160 A CA -0.371 51.736 52.037 0.117 0.000 0.840 160 A CB 1.034 20.159 19.000 0.208 0.000 1.179 160 A HN 0.800 nan 8.150 nan 0.000 0.504 161 L N 2.417 123.668 121.223 0.047 0.000 2.280 161 L HA 0.454 4.793 4.340 -0.001 0.000 0.287 161 L C 0.046 176.976 176.870 0.100 0.000 1.023 161 L CA -0.053 54.794 54.840 0.012 0.000 0.819 161 L CB 1.016 43.041 42.059 -0.056 0.000 1.212 161 L HN 0.672 nan 8.230 nan 0.000 0.420 162 K N 4.340 124.761 120.400 0.036 0.000 2.213 162 K HA 0.587 4.906 4.320 -0.001 0.000 0.270 162 K C -1.493 175.091 176.600 -0.028 0.000 1.002 162 K CA -0.614 55.678 56.287 0.009 0.000 0.868 162 K CB 1.279 33.756 32.500 -0.038 0.000 1.093 162 K HN 0.476 nan 8.250 nan 0.000 0.454 163 V N 6.296 126.213 119.914 0.006 0.000 2.459 163 V HA 0.432 4.552 4.120 -0.001 0.000 0.295 163 V C -0.432 175.613 176.094 -0.082 0.000 1.029 163 V CA -0.859 61.392 62.300 -0.082 0.000 0.874 163 V CB 1.373 33.251 31.823 0.092 0.000 0.985 163 V HN 0.665 nan 8.190 nan 0.000 0.438 164 L N 4.563 125.673 121.223 -0.190 0.000 2.385 164 L HA 0.543 4.883 4.340 -0.001 0.000 0.273 164 L C -0.816 176.019 176.870 -0.059 0.000 0.990 164 L CA -0.404 54.398 54.840 -0.062 0.000 0.821 164 L CB 2.134 44.105 42.059 -0.146 0.000 1.279 164 L HN 0.496 nan 8.230 nan 0.000 0.412 165 F N 2.811 122.752 119.950 -0.016 0.000 2.444 165 F HA 0.208 4.735 4.527 -0.001 0.000 0.360 165 F C 1.388 177.162 175.800 -0.043 0.000 1.106 165 F CA 0.033 58.022 58.000 -0.017 0.000 1.170 165 F CB 0.832 39.862 39.000 0.050 0.000 1.113 165 F HN 0.479 nan 8.300 nan 0.000 0.521 166 K N 3.567 123.818 120.400 -0.248 0.000 2.032 166 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 166 K C 2.195 178.782 176.600 -0.022 0.000 1.048 166 K CA 1.612 57.797 56.287 -0.169 0.000 0.927 166 K CB -0.245 32.113 32.500 -0.237 0.000 0.712 166 K HN 0.763 nan 8.250 nan 0.000 0.441 167 A N 1.373 124.255 122.820 0.103 0.000 1.908 167 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 167 A C 2.050 179.753 177.584 0.198 0.000 1.181 167 A CA 1.612 53.762 52.037 0.188 0.000 0.627 167 A CB -0.515 18.685 19.000 0.334 0.000 0.818 167 A HN 0.350 nan 8.150 nan 0.000 0.445 168 Q N -0.598 119.392 119.800 0.316 0.000 2.119 168 Q HA -0.063 4.277 4.340 -0.001 0.000 0.201 168 Q C 2.118 178.221 176.000 0.172 0.000 0.972 168 Q CA 1.263 57.241 55.803 0.290 0.000 0.847 168 Q CB -0.308 28.686 28.738 0.426 0.000 0.903 168 Q HN 0.700 nan 8.270 nan 0.000 0.433 169 L N 0.661 121.854 121.223 -0.050 0.000 1.989 169 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 169 L C 2.224 179.001 176.870 -0.156 0.000 1.071 169 L CA 1.435 56.079 54.840 -0.328 0.000 0.749 169 L CB -0.494 41.352 42.059 -0.356 0.000 0.890 169 L HN 0.251 nan 8.230 nan 0.000 0.431 170 E N 0.330 120.482 120.200 -0.080 0.000 2.058 170 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 170 E C 2.196 178.795 176.600 -0.001 0.000 0.997 170 E CA 1.484 57.859 56.400 -0.042 0.000 0.801 170 E CB -0.097 29.589 29.700 -0.023 0.000 0.746 170 E HN 0.406 nan 8.360 nan 0.000 0.450 171 K N 0.246 120.668 120.400 0.035 0.000 2.148 171 K HA -0.042 4.278 4.320 -0.001 0.000 0.204 171 K C 1.927 178.564 176.600 0.061 0.000 1.050 171 K CA 0.997 57.315 56.287 0.053 0.000 0.942 171 K CB 0.034 32.578 32.500 0.073 0.000 0.724 171 K HN 0.062 nan 8.250 nan 0.000 0.446 172 A N 0.235 123.107 122.820 0.086 0.000 2.208 172 A HA 0.165 4.484 4.320 -0.001 0.000 0.209 172 A C 1.470 179.062 177.584 0.014 0.000 1.161 172 A CA 0.805 52.905 52.037 0.105 0.000 0.782 172 A CB -0.384 18.782 19.000 0.276 0.000 0.816 172 A HN 0.385 nan 8.150 nan 0.000 0.477 173 G N -1.007 107.779 108.800 -0.024 0.000 2.153 173 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.252 173 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.252 173 G C 0.929 175.760 174.900 -0.116 0.000 0.994 173 G CA 1.031 46.104 45.100 -0.046 0.000 0.698 173 G HN 1.570 nan 8.290 nan 0.000 0.521 174 V N -1.860 117.923 119.914 -0.218 0.000 3.649 174 V HA 0.356 4.476 4.120 -0.001 0.000 0.275 174 V C 1.976 177.842 176.094 -0.381 0.000 1.281 174 V CA 1.658 63.701 62.300 -0.428 0.000 1.143 174 V CB 0.479 31.874 31.823 -0.713 0.000 0.892 174 V HN 0.563 nan 8.190 nan 0.000 0.441 175 E N 0.734 120.788 120.200 -0.242 0.000 2.160 175 E HA -0.302 4.047 4.350 -0.001 0.000 0.195 175 E C 1.913 178.341 176.600 -0.288 0.000 0.991 175 E CA 1.953 58.196 56.400 -0.261 0.000 0.810 175 E CB -0.348 29.208 29.700 -0.240 0.000 0.742 175 E HN 0.842 nan 8.360 nan 0.000 0.466 176 H N -0.185 118.777 119.070 -0.179 0.000 2.415 176 H HA -0.027 4.529 4.556 -0.001 0.000 0.297 176 H C 2.230 177.471 175.328 -0.145 0.000 1.048 176 H CA 1.169 57.135 56.048 -0.137 0.000 1.365 176 H CB 0.075 29.772 29.762 -0.109 0.000 1.421 176 H HN 0.351 nan 8.280 nan 0.000 0.533 177 Q N 1.113 120.850 119.800 -0.105 0.000 2.096 177 Q HA -0.156 4.184 4.340 -0.001 0.000 0.204 177 Q C 2.333 178.273 176.000 -0.099 0.000 0.982 177 Q CA 1.256 56.950 55.803 -0.181 0.000 0.850 177 Q CB -0.044 28.433 28.738 -0.435 0.000 0.901 177 Q HN 0.248 nan 8.270 nan 0.000 0.422 178 L N 0.745 121.885 121.223 -0.137 0.000 2.042 178 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 178 L C 2.602 179.451 176.870 -0.034 0.000 1.076 178 L CA 2.283 57.141 54.840 0.031 0.000 0.749 178 L CB -0.986 41.045 42.059 -0.047 0.000 0.893 178 L HN 0.076 nan 8.230 nan 0.000 0.432 179 R N -0.313 120.129 120.500 -0.098 0.000 2.081 179 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 179 R C 2.484 178.774 176.300 -0.016 0.000 1.131 179 R CA 1.894 57.935 56.100 -0.099 0.000 0.960 179 R CB -0.685 29.548 30.300 -0.111 0.000 0.856 179 R HN 0.627 nan 8.270 nan 0.000 0.436 180 R N 0.205 120.719 120.500 0.024 0.000 2.075 180 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 180 R C 2.595 178.959 176.300 0.107 0.000 1.126 180 R CA 1.979 58.116 56.100 0.061 0.000 0.963 180 R CB -0.319 30.013 30.300 0.053 0.000 0.858 180 R HN 0.552 nan 8.270 nan 0.000 0.435 181 E N 0.423 120.729 120.200 0.177 0.000 2.152 181 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 181 E C 2.046 178.839 176.600 0.322 0.000 0.983 181 E CA 0.881 57.453 56.400 0.286 0.000 0.818 181 E CB 0.071 30.077 29.700 0.510 0.000 0.758 181 E HN 0.089 nan 8.360 nan 0.000 0.467 182 V N 1.676 121.739 119.914 0.247 0.000 2.358 182 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 182 V C 2.387 178.519 176.094 0.064 0.000 1.047 182 V CA 1.524 63.900 62.300 0.126 0.000 1.035 182 V CB -0.295 31.383 31.823 -0.241 0.000 0.658 182 V HN 0.206 nan 8.190 nan 0.000 0.452 183 E N 0.228 120.456 120.200 0.047 0.000 2.031 183 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 183 E C 2.170 178.791 176.600 0.035 0.000 0.994 183 E CA 1.569 57.996 56.400 0.045 0.000 0.800 183 E CB -0.214 29.541 29.700 0.091 0.000 0.752 183 E HN 0.576 nan 8.360 nan 0.000 0.447 184 I N 0.720 121.349 120.570 0.099 0.000 2.142 184 I HA -0.300 3.869 4.170 -0.001 0.000 0.240 184 I C 2.713 178.881 176.117 0.085 0.000 1.078 184 I CA 1.245 62.619 61.300 0.123 0.000 1.343 184 I CB -0.237 37.825 38.000 0.104 0.000 1.046 184 I HN 0.112 nan 8.210 nan 0.000 0.405 185 Q N 0.920 120.757 119.800 0.061 0.000 2.181 185 Q HA -0.207 4.133 4.340 -0.001 0.000 0.205 185 Q C 2.280 178.306 176.000 0.043 0.000 0.980 185 Q CA 2.224 58.046 55.803 0.032 0.000 0.862 185 Q CB -0.346 28.389 28.738 -0.005 0.000 0.905 185 Q HN 0.590 nan 8.270 nan 0.000 0.429 186 S N -1.129 114.566 115.700 -0.009 0.000 2.447 186 S HA -0.144 4.325 4.470 -0.001 0.000 0.233 186 S C 1.169 175.709 174.600 -0.100 0.000 1.006 186 S CA 1.003 59.169 58.200 -0.058 0.000 0.957 186 S CB -0.408 62.727 63.200 -0.108 0.000 0.773 186 S HN 0.509 nan 8.310 nan 0.000 0.507 187 H N 0.651 119.808 119.070 0.145 0.000 2.551 187 H HA 0.446 5.002 4.556 -0.001 0.000 0.271 187 H C -0.044 175.387 175.328 0.172 0.000 0.984 187 H CA -0.155 55.977 56.048 0.140 0.000 1.164 187 H CB -0.030 29.799 29.762 0.112 0.000 1.437 187 H HN 0.401 nan 8.280 nan 0.000 0.550 188 L N 1.663 123.038 121.223 0.252 0.000 2.282 188 L HA 0.426 4.765 4.340 -0.001 0.000 0.288 188 L C 0.202 177.218 176.870 0.244 0.000 1.033 188 L CA -0.301 54.733 54.840 0.324 0.000 0.807 188 L CB 1.369 43.588 42.059 0.267 0.000 1.209 188 L HN -0.121 nan 8.230 nan 0.000 0.423 189 R N 2.810 123.457 120.500 0.244 0.000 2.502 189 R HA 0.535 4.875 4.340 -0.001 0.000 0.300 189 R C -1.250 174.934 176.300 -0.193 0.000 0.984 189 R CA -0.804 55.326 56.100 0.050 0.000 0.882 189 R CB 2.015 32.356 30.300 0.069 0.000 1.180 189 R HN 0.549 nan 8.270 nan 0.000 0.444 190 H N 3.296 122.211 119.070 -0.258 0.000 3.112 190 H HA 0.156 4.712 4.556 -0.000 0.000 0.347 190 H C -2.386 172.846 175.328 -0.160 0.000 1.188 190 H CA -1.583 54.254 56.048 -0.352 0.000 1.240 190 H CB 2.686 32.142 29.762 -0.509 0.000 1.920 190 H HN 0.240 nan 8.280 nan 0.000 0.535 191 P HA -0.044 nan 4.420 nan 0.000 0.221 191 P C -0.059 177.261 177.300 0.034 0.000 1.145 191 P CA 1.336 64.343 63.100 -0.156 0.000 0.795 191 P CB 0.283 31.834 31.700 -0.248 0.000 0.775 192 N N -1.462 117.404 118.700 0.277 0.000 2.235 192 N HA 0.224 4.964 4.740 -0.001 0.000 0.231 192 N C -0.263 175.301 175.510 0.090 0.000 1.177 192 N CA -0.096 53.055 53.050 0.168 0.000 0.874 192 N CB 0.425 39.014 38.487 0.171 0.000 1.097 192 N HN 0.098 nan 8.380 nan 0.000 0.518 193 I N 1.171 121.797 120.570 0.093 0.000 2.418 193 I HA 0.229 4.399 4.170 -0.001 0.000 0.287 193 I C -0.558 175.549 176.117 -0.017 0.000 1.008 193 I CA -1.138 60.172 61.300 0.016 0.000 1.104 193 I CB 1.735 39.757 38.000 0.035 0.000 1.264 193 I HN -0.056 nan 8.210 nan 0.000 0.438 194 L N 6.382 127.570 121.223 -0.058 0.000 2.601 194 L HA 0.016 4.356 4.340 -0.001 0.000 0.277 194 L C 0.476 177.277 176.870 -0.115 0.000 1.219 194 L CA 0.513 55.302 54.840 -0.084 0.000 0.915 194 L CB 0.030 42.032 42.059 -0.094 0.000 1.160 194 L HN 0.514 nan 8.230 nan 0.000 0.494 195 R N 4.279 124.676 120.500 -0.172 0.000 2.265 195 R HA 0.389 4.729 4.340 -0.001 0.000 0.314 195 R C -1.123 174.963 176.300 -0.357 0.000 1.053 195 R CA -0.415 55.540 56.100 -0.241 0.000 0.931 195 R CB 0.586 30.723 30.300 -0.273 0.000 1.024 195 R HN 0.565 nan 8.270 nan 0.000 0.457 196 L N 6.639 127.767 121.223 -0.157 0.000 2.312 196 L HA 0.227 4.567 4.340 -0.001 0.000 0.287 196 L C -0.348 176.522 176.870 0.001 0.000 1.091 196 L CA 0.331 55.145 54.840 -0.044 0.000 0.846 196 L CB 0.093 42.233 42.059 0.134 0.000 1.219 196 L HN 0.834 nan 8.230 nan 0.000 0.439 197 Y N 4.105 124.478 120.300 0.123 0.000 2.293 197 Y HA 0.219 4.769 4.550 -0.000 0.000 0.291 197 Y C 1.633 177.598 175.900 0.109 0.000 1.137 197 Y CA 0.492 58.644 58.100 0.086 0.000 1.202 197 Y CB 0.105 38.578 38.460 0.022 0.000 0.990 197 Y HN 0.733 nan 8.280 nan 0.000 0.537 198 G N -1.653 107.318 108.800 0.286 0.000 2.336 198 G HA2 0.371 4.331 3.960 -0.001 0.000 0.286 198 G HA3 0.371 4.331 3.960 -0.001 0.000 0.286 198 G C -2.058 173.057 174.900 0.359 0.000 1.269 198 G CA -0.389 44.870 45.100 0.265 0.000 0.873 198 G HN 0.140 nan 8.290 nan 0.000 0.494 199 Y N -2.080 118.390 120.300 0.283 0.000 2.779 199 Y HA 0.806 5.356 4.550 -0.000 0.000 0.340 199 Y C -1.021 175.148 175.900 0.449 0.000 1.252 199 Y CA -1.700 56.542 58.100 0.236 0.000 1.072 199 Y CB 0.803 39.315 38.460 0.087 0.000 1.343 199 Y HN 1.677 nan 8.280 nan 0.000 0.450 200 F N -1.285 118.913 119.950 0.414 0.000 2.858 200 F HA 0.821 5.348 4.527 -0.000 0.000 0.319 200 F C -1.537 174.535 175.800 0.453 0.000 1.166 200 F CA -1.112 57.072 58.000 0.307 0.000 0.899 200 F CB 1.477 40.584 39.000 0.180 0.000 1.332 200 F HN 0.956 nan 8.300 nan 0.000 0.461 201 H N -1.504 117.846 119.070 0.466 0.000 3.016 201 H HA 0.763 5.319 4.556 -0.001 0.000 0.362 201 H C -1.897 173.645 175.328 0.357 0.000 1.233 201 H CA -0.709 55.541 56.048 0.336 0.000 1.124 201 H CB 1.852 31.700 29.762 0.143 0.000 1.850 201 H HN 0.746 nan 8.280 nan 0.000 0.549 202 D N 0.735 121.399 120.400 0.440 0.000 2.668 202 D HA 0.471 5.110 4.640 -0.001 0.000 0.249 202 D C 1.216 177.664 176.300 0.248 0.000 1.150 202 D CA -0.537 53.639 54.000 0.294 0.000 1.090 202 D CB 0.149 41.106 40.800 0.262 0.000 1.244 202 D HN 0.662 nan 8.370 nan 0.000 0.636 203 A N -1.172 121.730 122.820 0.137 0.000 2.015 203 A HA 0.007 4.327 4.320 -0.001 0.000 0.219 203 A C 1.943 179.507 177.584 -0.033 0.000 1.163 203 A CA 2.276 54.354 52.037 0.067 0.000 0.646 203 A CB -0.978 18.052 19.000 0.049 0.000 0.806 203 A HN 0.632 nan 8.150 nan 0.000 0.448 204 T N -2.816 111.683 114.554 -0.091 0.000 2.969 204 T HA 0.306 4.656 4.350 -0.001 0.000 0.250 204 T C 0.704 175.090 174.700 -0.523 0.000 1.021 204 T CA -0.096 61.809 62.100 -0.325 0.000 1.003 204 T CB 0.136 68.801 68.868 -0.338 0.000 1.040 204 T HN 0.419 nan 8.240 nan 0.000 0.492 205 R N 0.107 120.413 120.500 -0.324 0.000 2.888 205 R HA 0.786 5.125 4.340 -0.001 0.000 0.266 205 R C -1.577 174.473 176.300 -0.417 0.000 1.020 205 R CA -0.822 55.005 56.100 -0.455 0.000 0.963 205 R CB 2.449 32.409 30.300 -0.567 0.000 1.197 205 R HN 0.039 nan 8.270 nan 0.000 0.481 206 V N 1.801 121.406 119.914 -0.515 0.000 2.547 206 V HA 0.431 4.551 4.120 -0.001 0.000 0.299 206 V C -1.209 174.460 176.094 -0.707 0.000 1.040 206 V CA -0.691 61.361 62.300 -0.414 0.000 0.913 206 V CB 1.266 32.925 31.823 -0.274 0.000 0.992 206 V HN 0.569 nan 8.190 nan 0.000 0.449 207 Y N 4.250 124.316 120.300 -0.390 0.000 2.331 207 Y HA 0.619 5.168 4.550 -0.001 0.000 0.334 207 Y C -0.456 175.200 175.900 -0.407 0.000 0.960 207 Y CA -0.960 56.806 58.100 -0.557 0.000 1.130 207 Y CB 1.527 39.248 38.460 -1.232 0.000 1.164 207 Y HN 0.330 nan 8.280 nan 0.000 0.458 208 L N 5.075 126.219 121.223 -0.132 0.000 2.272 208 L HA 0.435 4.775 4.340 -0.001 0.000 0.289 208 L C -0.294 176.573 176.870 -0.004 0.000 1.032 208 L CA -0.932 53.882 54.840 -0.044 0.000 0.810 208 L CB 0.870 42.858 42.059 -0.118 0.000 1.205 208 L HN 0.548 nan 8.230 nan 0.000 0.422 209 I N 5.427 126.036 120.570 0.065 0.000 2.291 209 I HA 0.283 4.452 4.170 -0.001 0.000 0.292 209 I C -0.284 175.915 176.117 0.136 0.000 1.064 209 I CA -0.085 61.249 61.300 0.056 0.000 1.269 209 I CB 0.239 38.265 38.000 0.044 0.000 1.418 209 I HN 0.347 nan 8.210 nan 0.000 0.485 210 L N 5.473 126.764 121.223 0.113 0.000 2.342 210 L HA 0.408 4.747 4.340 -0.001 0.000 0.271 210 L C 0.445 177.351 176.870 0.061 0.000 1.008 210 L CA -0.775 54.074 54.840 0.015 0.000 0.818 210 L CB 1.887 43.973 42.059 0.046 0.000 1.296 210 L HN 0.548 nan 8.230 nan 0.000 0.427 211 E N 1.407 121.469 120.200 -0.231 0.000 2.465 211 E HA -0.110 4.239 4.350 -0.001 0.000 0.260 211 E C -1.467 175.236 176.600 0.170 0.000 0.980 211 E CA 0.123 56.544 56.400 0.035 0.000 0.927 211 E CB 0.511 30.147 29.700 -0.106 0.000 0.934 211 E HN 0.425 nan 8.360 nan 0.000 0.459 212 Y N 3.116 123.479 120.300 0.104 0.000 2.327 212 Y HA 0.435 4.984 4.550 -0.000 0.000 0.336 212 Y C -0.546 175.361 175.900 0.011 0.000 1.035 212 Y CA -0.799 57.323 58.100 0.037 0.000 1.165 212 Y CB 1.041 39.511 38.460 0.017 0.000 1.181 212 Y HN 0.558 nan 8.280 nan 0.000 0.494 213 A N 8.673 131.190 122.820 -0.504 0.000 2.366 213 A HA 0.385 4.705 4.320 -0.001 0.000 0.322 213 A C -2.184 174.926 177.584 -0.790 0.000 1.397 213 A CA -1.705 50.051 52.037 -0.469 0.000 0.984 213 A CB 0.124 18.965 19.000 -0.265 0.000 1.149 213 A HN 0.749 nan 8.150 nan 0.000 0.540 214 P HA -0.054 nan 4.420 nan 0.000 0.230 214 P C 0.882 178.030 177.300 -0.253 0.000 1.158 214 P CA 0.972 63.795 63.100 -0.463 0.000 0.769 214 P CB 0.209 31.832 31.700 -0.129 0.000 0.807 215 R N -1.085 119.281 120.500 -0.224 0.000 2.432 215 R HA 0.370 4.710 4.340 -0.001 0.000 0.260 215 R C 1.090 177.308 176.300 -0.137 0.000 0.935 215 R CA 0.415 56.431 56.100 -0.139 0.000 1.080 215 R CB 0.126 30.363 30.300 -0.105 0.000 1.155 215 R HN 0.146 nan 8.270 nan 0.000 0.531 216 G N 1.796 110.488 108.800 -0.179 0.000 2.593 216 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.237 216 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.237 216 G C -0.902 173.931 174.900 -0.112 0.000 1.312 216 G CA -0.598 44.422 45.100 -0.133 0.000 0.896 216 G HN 0.294 nan 8.290 nan 0.000 0.574 217 E N -0.343 119.791 120.200 -0.110 0.000 2.259 217 E HA 0.463 4.813 4.350 -0.001 0.000 0.281 217 E C 1.407 177.944 176.600 -0.105 0.000 1.027 217 E CA -0.074 56.272 56.400 -0.090 0.000 0.838 217 E CB 1.764 31.394 29.700 -0.116 0.000 1.066 217 E HN 0.513 nan 8.360 nan 0.000 0.401 218 V N 3.331 123.241 119.914 -0.007 0.000 2.332 218 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 218 V C 1.880 178.074 176.094 0.166 0.000 1.055 218 V CA 2.154 64.499 62.300 0.077 0.000 1.038 218 V CB -0.868 31.016 31.823 0.101 0.000 0.651 218 V HN 0.854 nan 8.190 nan 0.000 0.450 219 Y N 1.347 121.716 120.300 0.116 0.000 2.193 219 Y HA -0.238 4.312 4.550 -0.001 0.000 0.285 219 Y C 2.281 178.238 175.900 0.094 0.000 1.166 219 Y CA 1.731 59.893 58.100 0.104 0.000 1.181 219 Y CB -0.740 37.753 38.460 0.054 0.000 0.976 219 Y HN 0.114 nan 8.280 nan 0.000 0.520 220 K N -0.135 119.803 120.400 -0.770 0.000 2.097 220 K HA -0.176 4.144 4.320 -0.001 0.000 0.205 220 K C 2.064 178.580 176.600 -0.139 0.000 1.050 220 K CA 1.441 57.396 56.287 -0.553 0.000 0.938 220 K CB -0.139 31.994 32.500 -0.611 0.000 0.718 220 K HN 0.273 nan 8.250 nan 0.000 0.442 221 E N 1.272 121.454 120.200 -0.031 0.000 2.077 221 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 221 E C 1.763 178.530 176.600 0.277 0.000 0.989 221 E CA 0.762 57.245 56.400 0.140 0.000 0.800 221 E CB -0.159 29.646 29.700 0.176 0.000 0.746 221 E HN 0.082 nan 8.360 nan 0.000 0.452 222 L N 1.087 122.463 121.223 0.256 0.000 2.046 222 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 222 L C 2.222 179.064 176.870 -0.046 0.000 1.077 222 L CA 2.251 57.044 54.840 -0.078 0.000 0.747 222 L CB -0.741 41.282 42.059 -0.061 0.000 0.896 222 L HN 0.348 nan 8.230 nan 0.000 0.432 223 Q N -1.219 118.604 119.800 0.037 0.000 2.311 223 Q HA -0.202 4.138 4.340 -0.001 0.000 0.203 223 Q C 2.138 178.152 176.000 0.023 0.000 0.954 223 Q CA 1.182 57.008 55.803 0.037 0.000 0.885 223 Q CB -0.449 28.341 28.738 0.087 0.000 0.963 223 Q HN 0.518 nan 8.270 nan 0.000 0.471 224 K N 1.197 121.614 120.400 0.029 0.000 2.025 224 K HA -0.043 4.277 4.320 -0.001 0.000 0.207 224 K C 1.817 178.437 176.600 0.033 0.000 1.049 224 K CA 1.084 57.387 56.287 0.027 0.000 0.933 224 K CB 0.072 32.588 32.500 0.027 0.000 0.714 224 K HN 0.274 nan 8.250 nan 0.000 0.438 225 L N -0.105 121.154 121.223 0.060 0.000 2.567 225 L HA 0.079 4.419 4.340 -0.001 0.000 0.225 225 L C 1.145 178.011 176.870 -0.008 0.000 1.119 225 L CA 0.103 54.976 54.840 0.056 0.000 0.871 225 L CB 0.240 42.399 42.059 0.167 0.000 1.036 225 L HN 0.215 nan 8.230 nan 0.000 0.459 226 S N -0.393 115.284 115.700 -0.039 0.000 1.703 226 S HA -0.239 4.230 4.470 -0.001 0.000 0.232 226 S C 0.351 174.875 174.600 -0.127 0.000 0.865 226 S CA 2.267 60.429 58.200 -0.063 0.000 1.462 226 S CB -0.534 62.638 63.200 -0.047 0.000 1.879 226 S HN 0.698 nan 8.310 nan 0.000 0.532 227 K N -0.485 119.824 120.400 -0.153 0.000 2.579 227 K HA 0.633 4.953 4.320 -0.001 0.000 0.284 227 K C -1.579 174.965 176.600 -0.093 0.000 0.990 227 K CA -0.884 55.269 56.287 -0.223 0.000 0.880 227 K CB 0.728 33.179 32.500 -0.081 0.000 1.488 227 K HN 0.085 nan 8.250 nan 0.000 0.425 228 F N 1.547 121.531 119.950 0.056 0.000 2.432 228 F HA 0.241 4.768 4.527 -0.001 0.000 0.329 228 F C 0.636 176.436 175.800 -0.000 0.000 1.076 228 F CA -0.876 57.114 58.000 -0.017 0.000 1.018 228 F CB 0.923 39.864 39.000 -0.099 0.000 1.201 228 F HN 0.694 nan 8.300 nan 0.000 0.489 229 D N -0.031 120.465 120.400 0.159 0.000 2.414 229 D HA 0.075 4.715 4.640 -0.001 0.000 0.259 229 D C 0.613 176.968 176.300 0.092 0.000 1.269 229 D CA -0.197 53.855 54.000 0.087 0.000 1.028 229 D CB 0.415 41.223 40.800 0.014 0.000 1.093 229 D HN 0.618 nan 8.370 nan 0.000 0.545 230 E N -1.224 119.029 120.200 0.087 0.000 2.152 230 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 230 E C 1.771 178.266 176.600 -0.176 0.000 0.983 230 E CA 0.587 57.035 56.400 0.081 0.000 0.818 230 E CB -0.053 29.727 29.700 0.135 0.000 0.758 230 E HN 0.611 nan 8.360 nan 0.000 0.467 231 Q N 1.360 121.054 119.800 -0.177 0.000 2.046 231 Q HA -0.177 4.162 4.340 -0.001 0.000 0.200 231 Q C 2.330 178.151 176.000 -0.298 0.000 0.975 231 Q CA 1.132 56.790 55.803 -0.240 0.000 0.836 231 Q CB 0.048 28.672 28.738 -0.189 0.000 0.896 231 Q HN 0.068 nan 8.270 nan 0.000 0.428 232 R N -0.565 119.736 120.500 -0.331 0.000 2.073 232 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 232 R C 2.079 177.953 176.300 -0.710 0.000 1.134 232 R CA 1.896 57.630 56.100 -0.610 0.000 0.952 232 R CB -0.251 29.642 30.300 -0.678 0.000 0.850 232 R HN 0.295 nan 8.270 nan 0.000 0.433 233 T N 0.611 114.990 114.554 -0.293 0.000 2.708 233 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 233 T C 1.805 176.563 174.700 0.096 0.000 1.037 233 T CA 1.410 63.527 62.100 0.028 0.000 1.146 233 T CB -0.272 68.826 68.868 0.384 0.000 0.865 233 T HN 0.430 nan 8.240 nan 0.000 0.435 234 A N 1.221 123.979 122.820 -0.103 0.000 1.969 234 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 234 A C 2.528 180.062 177.584 -0.084 0.000 1.169 234 A CA 1.905 53.828 52.037 -0.190 0.000 0.635 234 A CB -1.125 17.472 19.000 -0.670 0.000 0.810 234 A HN 0.478 nan 8.150 nan 0.000 0.445 235 T N -0.986 113.476 114.554 -0.155 0.000 2.777 235 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 235 T C 1.754 176.491 174.700 0.063 0.000 1.040 235 T CA 1.519 63.561 62.100 -0.097 0.000 1.141 235 T CB -0.428 68.325 68.868 -0.192 0.000 0.868 235 T HN 0.491 nan 8.240 nan 0.000 0.444 236 Y N 1.242 121.527 120.300 -0.024 0.000 2.165 236 Y HA -0.049 4.500 4.550 -0.001 0.000 0.286 236 Y C 2.407 178.393 175.900 0.142 0.000 1.155 236 Y CA -0.301 57.824 58.100 0.042 0.000 1.164 236 Y CB -0.836 37.638 38.460 0.023 0.000 0.978 236 Y HN 0.176 nan 8.280 nan 0.000 0.513 237 I N -0.722 120.056 120.570 0.346 0.000 2.315 237 I HA -0.222 3.948 4.170 -0.001 0.000 0.248 237 I C 2.152 178.380 176.117 0.185 0.000 1.117 237 I CA 1.336 62.806 61.300 0.283 0.000 1.404 237 I CB -1.661 36.523 38.000 0.307 0.000 1.071 237 I HN 0.172 nan 8.210 nan 0.000 0.419 238 T N 0.743 115.384 114.554 0.145 0.000 2.708 238 T HA -0.193 4.156 4.350 -0.001 0.000 0.266 238 T C 1.818 176.585 174.700 0.113 0.000 1.037 238 T CA 1.514 63.677 62.100 0.106 0.000 1.146 238 T CB -0.178 68.728 68.868 0.064 0.000 0.865 238 T HN 0.387 nan 8.240 nan 0.000 0.435 239 E N 0.632 120.910 120.200 0.130 0.000 2.058 239 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 239 E C 2.247 178.914 176.600 0.112 0.000 0.997 239 E CA 0.944 57.422 56.400 0.131 0.000 0.801 239 E CB -0.278 29.504 29.700 0.136 0.000 0.746 239 E HN 0.390 nan 8.360 nan 0.000 0.450 240 L N 0.330 121.619 121.223 0.110 0.000 2.056 240 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 240 L C 2.568 179.454 176.870 0.028 0.000 1.078 240 L CA 0.911 55.790 54.840 0.065 0.000 0.749 240 L CB -0.457 41.663 42.059 0.101 0.000 0.901 240 L HN 0.168 nan 8.230 nan 0.000 0.433 241 A N 0.244 123.098 122.820 0.057 0.000 1.902 241 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 241 A C 2.046 179.639 177.584 0.013 0.000 1.181 241 A CA 1.842 53.899 52.037 0.032 0.000 0.623 241 A CB -0.563 18.477 19.000 0.068 0.000 0.818 241 A HN 0.432 nan 8.150 nan 0.000 0.443 242 N N 0.653 119.387 118.700 0.056 0.000 2.025 242 N HA -0.174 4.566 4.740 -0.001 0.000 0.194 242 N C 1.979 177.463 175.510 -0.044 0.000 1.044 242 N CA 1.874 54.982 53.050 0.098 0.000 0.851 242 N CB -0.807 37.804 38.487 0.207 0.000 1.036 242 N HN 0.455 nan 8.380 nan 0.000 0.422 243 A N 1.342 124.017 122.820 -0.243 0.000 1.917 243 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 243 A C 2.456 179.884 177.584 -0.261 0.000 1.182 243 A CA 1.224 52.889 52.037 -0.620 0.000 0.633 243 A CB -0.878 17.903 19.000 -0.365 0.000 0.819 243 A HN 0.260 nan 8.150 nan 0.000 0.448 244 L N 0.284 121.401 121.223 -0.177 0.000 2.141 244 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 244 L C 2.956 179.592 176.870 -0.390 0.000 1.094 244 L CA 1.481 56.174 54.840 -0.246 0.000 0.763 244 L CB -0.380 41.534 42.059 -0.241 0.000 0.908 244 L HN 0.619 nan 8.230 nan 0.000 0.437 245 S N -1.273 114.298 115.700 -0.214 0.000 2.414 245 S HA -0.218 4.252 4.470 -0.001 0.000 0.227 245 S C 1.986 176.598 174.600 0.019 0.000 1.022 245 S CA 0.483 58.613 58.200 -0.117 0.000 0.958 245 S CB -0.690 62.509 63.200 -0.002 0.000 0.797 245 S HN 0.456 nan 8.310 nan 0.000 0.493 246 Y N 1.931 122.191 120.300 -0.067 0.000 2.114 246 Y HA -0.181 4.369 4.550 -0.001 0.000 0.284 246 Y C 2.559 178.467 175.900 0.013 0.000 1.143 246 Y CA 1.261 59.361 58.100 0.000 0.000 1.135 246 Y CB -1.096 37.367 38.460 0.006 0.000 0.980 246 Y HN 0.364 nan 8.280 nan 0.000 0.499 247 C N 0.418 119.667 119.300 -0.085 0.000 2.398 247 C HA -0.257 4.202 4.460 -0.001 0.000 0.276 247 C C 2.591 177.592 174.990 0.018 0.000 1.222 247 C CA 1.791 60.761 59.018 -0.081 0.000 1.746 247 C CB -1.685 26.077 27.740 0.036 0.000 2.039 247 C HN 0.674 nan 8.230 nan 0.000 0.470 248 H N 0.434 119.469 119.070 -0.058 0.000 2.387 248 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 248 H C 2.460 177.753 175.328 -0.059 0.000 1.099 248 H CA 1.516 57.546 56.048 -0.030 0.000 1.315 248 H CB -0.076 29.690 29.762 0.008 0.000 1.380 248 H HN 0.628 nan 8.280 nan 0.000 0.513 249 S N 0.685 116.404 115.700 0.031 0.000 2.481 249 S HA -0.053 4.417 4.470 -0.001 0.000 0.231 249 S C 1.414 175.956 174.600 -0.097 0.000 0.996 249 S CA 0.647 58.829 58.200 -0.031 0.000 0.942 249 S CB 0.142 63.319 63.200 -0.037 0.000 0.768 249 S HN 0.242 nan 8.310 nan 0.000 0.520 250 K N 0.995 121.295 120.400 -0.166 0.000 2.493 250 K HA 0.275 4.595 4.320 -0.001 0.000 0.207 250 K C -0.105 176.462 176.600 -0.056 0.000 1.033 250 K CA -0.285 55.916 56.287 -0.142 0.000 1.161 250 K CB 0.125 32.479 32.500 -0.242 0.000 0.873 250 K HN 0.268 nan 8.250 nan 0.000 0.491 251 R N -0.441 120.043 120.500 -0.028 0.000 3.770 251 R HA -0.118 4.222 4.340 -0.001 0.000 0.305 251 R C -0.441 175.866 176.300 0.010 0.000 1.184 251 R CA 0.358 56.451 56.100 -0.011 0.000 0.823 251 R CB -2.886 27.407 30.300 -0.012 0.000 1.285 251 R HN -0.010 nan 8.270 nan 0.000 0.499 252 V N 2.732 122.665 119.914 0.032 0.000 2.347 252 V HA 0.537 4.656 4.120 -0.001 0.000 0.280 252 V C 0.986 177.160 176.094 0.132 0.000 1.021 252 V CA -0.549 61.790 62.300 0.065 0.000 0.847 252 V CB 1.493 33.344 31.823 0.047 0.000 0.990 252 V HN 0.309 nan 8.190 nan 0.000 0.444 253 I N 1.359 122.005 120.570 0.126 0.000 3.445 253 I HA 0.690 4.860 4.170 -0.001 0.000 0.303 253 I C 0.605 176.859 176.117 0.228 0.000 1.129 253 I CA -1.081 60.325 61.300 0.177 0.000 0.989 253 I CB 1.420 39.463 38.000 0.071 0.000 1.314 253 I HN 0.573 nan 8.210 nan 0.000 0.488 254 H N 0.931 120.061 119.070 0.100 0.000 2.655 254 H HA -0.133 4.422 4.556 -0.000 0.000 0.313 254 H C -0.612 174.744 175.328 0.045 0.000 1.141 254 H CA 0.243 56.316 56.048 0.042 0.000 1.138 254 H CB -0.930 28.822 29.762 -0.017 0.000 1.446 254 H HN 0.466 nan 8.280 nan 0.000 0.415 255 R N 1.301 121.821 120.500 0.035 0.000 2.489 255 R HA 0.072 4.412 4.340 -0.001 0.000 0.287 255 R C 0.022 176.249 176.300 -0.122 0.000 1.053 255 R CA -0.050 56.019 56.100 -0.052 0.000 1.036 255 R CB 0.165 30.460 30.300 -0.008 0.000 0.966 255 R HN 0.491 nan 8.270 nan 0.000 0.432 256 D N 3.436 123.731 120.400 -0.173 0.000 2.346 256 D HA 0.010 4.649 4.640 -0.001 0.000 0.260 256 D C 0.831 177.046 176.300 -0.142 0.000 1.252 256 D CA -0.014 53.877 54.000 -0.181 0.000 0.895 256 D CB 0.209 40.906 40.800 -0.171 0.000 1.097 256 D HN 0.581 nan 8.370 nan 0.000 0.489 257 I N 0.600 121.086 120.570 -0.141 0.000 3.707 257 I HA 0.241 4.411 4.170 -0.001 0.000 0.330 257 I C 0.132 176.108 176.117 -0.235 0.000 1.572 257 I CA -0.964 60.263 61.300 -0.123 0.000 1.104 257 I CB -0.067 37.911 38.000 -0.036 0.000 1.240 257 I HN 0.087 nan 8.210 nan 0.000 0.475 258 K N 0.574 120.709 120.400 -0.442 0.000 2.219 258 K HA 0.431 4.751 4.320 -0.001 0.000 0.258 258 K C -2.041 174.381 176.600 -0.296 0.000 1.008 258 K CA -1.302 54.551 56.287 -0.722 0.000 0.928 258 K CB 0.070 31.926 32.500 -1.073 0.000 0.983 258 K HN -0.188 nan 8.250 nan 0.000 0.484 259 P HA -0.247 nan 4.420 nan 0.000 0.216 259 P C 0.783 178.130 177.300 0.079 0.000 1.153 259 P CA 1.442 64.578 63.100 0.060 0.000 0.858 259 P CB -0.005 31.794 31.700 0.165 0.000 0.789 260 E N -1.126 119.072 120.200 -0.003 0.000 2.463 260 E HA -0.159 4.191 4.350 -0.001 0.000 0.201 260 E C 0.996 177.590 176.600 -0.010 0.000 1.045 260 E CA 0.818 57.211 56.400 -0.012 0.000 0.872 260 E CB -1.250 28.343 29.700 -0.178 0.000 0.797 260 E HN 0.389 nan 8.360 nan 0.000 0.538 261 N N 0.366 119.037 118.700 -0.047 0.000 2.234 261 N HA 0.170 4.909 4.740 -0.001 0.000 0.227 261 N C -0.704 174.776 175.510 -0.051 0.000 1.151 261 N CA -0.057 52.954 53.050 -0.065 0.000 0.865 261 N CB 0.526 38.947 38.487 -0.111 0.000 1.066 261 N HN 0.077 nan 8.380 nan 0.000 0.515 262 L N 1.761 122.975 121.223 -0.014 0.000 2.356 262 L HA 0.534 4.874 4.340 -0.001 0.000 0.277 262 L C -0.403 176.447 176.870 -0.033 0.000 0.996 262 L CA -0.516 54.306 54.840 -0.029 0.000 0.822 262 L CB 2.187 44.241 42.059 -0.007 0.000 1.256 262 L HN -0.174 nan 8.230 nan 0.000 0.413 263 L N 3.357 124.538 121.223 -0.070 0.000 2.298 263 L HA 0.637 4.977 4.340 -0.001 0.000 0.268 263 L C -0.728 176.069 176.870 -0.121 0.000 1.010 263 L CA -0.921 53.866 54.840 -0.087 0.000 0.812 263 L CB 2.101 44.104 42.059 -0.093 0.000 1.331 263 L HN 0.422 nan 8.230 nan 0.000 0.450 264 L N 0.352 121.496 121.223 -0.132 0.000 2.349 264 L HA 0.530 4.870 4.340 -0.001 0.000 0.278 264 L C 0.455 177.247 176.870 -0.129 0.000 0.996 264 L CA -0.473 54.291 54.840 -0.127 0.000 0.825 264 L CB 1.698 43.688 42.059 -0.115 0.000 1.243 264 L HN 0.650 nan 8.230 nan 0.000 0.412 265 G N 0.390 109.132 108.800 -0.097 0.000 2.653 265 G HA2 0.167 4.126 3.960 -0.001 0.000 0.265 265 G HA3 0.167 4.126 3.960 -0.001 0.000 0.265 265 G C 0.995 175.849 174.900 -0.076 0.000 1.237 265 G CA 0.187 45.236 45.100 -0.085 0.000 0.946 265 G HN 0.721 nan 8.290 nan 0.000 0.522 266 S N -1.560 114.105 115.700 -0.059 0.000 2.507 266 S HA 0.131 4.601 4.470 -0.001 0.000 0.235 266 S C 1.633 176.212 174.600 -0.036 0.000 0.988 266 S CA 1.077 59.249 58.200 -0.046 0.000 0.944 266 S CB 0.086 63.269 63.200 -0.028 0.000 0.762 266 S HN 1.063 nan 8.310 nan 0.000 0.526 267 A N 0.126 122.927 122.820 -0.032 0.000 2.535 267 A HA 0.683 5.002 4.320 -0.001 0.000 0.273 267 A C 1.448 179.014 177.584 -0.030 0.000 1.267 267 A CA 0.072 52.092 52.037 -0.029 0.000 0.940 267 A CB -0.820 18.167 19.000 -0.022 0.000 1.101 267 A HN 1.367 nan 8.150 nan 0.000 0.521 268 G N 0.564 109.344 108.800 -0.033 0.000 2.155 268 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.257 268 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.257 268 G C 0.073 174.994 174.900 0.036 0.000 0.983 268 G CA 0.430 45.519 45.100 -0.019 0.000 0.676 268 G HN 0.944 nan 8.290 nan 0.000 0.528 269 E N 1.110 121.319 120.200 0.014 0.000 2.343 269 E HA 0.479 4.829 4.350 -0.001 0.000 0.269 269 E C 0.587 177.171 176.600 -0.026 0.000 1.047 269 E CA -0.830 55.591 56.400 0.035 0.000 0.874 269 E CB 1.003 30.714 29.700 0.019 0.000 1.033 269 E HN 0.361 nan 8.360 nan 0.000 0.409 270 L N 1.578 122.768 121.223 -0.055 0.000 2.461 270 L HA 0.164 4.504 4.340 -0.001 0.000 0.272 270 L C 0.469 177.298 176.870 -0.068 0.000 1.197 270 L CA 0.106 54.859 54.840 -0.145 0.000 0.836 270 L CB 0.117 42.065 42.059 -0.185 0.000 1.105 270 L HN 0.480 nan 8.230 nan 0.000 0.477 271 K N 2.776 123.126 120.400 -0.082 0.000 2.579 271 K HA 0.461 4.781 4.320 -0.001 0.000 0.250 271 K C -0.886 175.675 176.600 -0.064 0.000 0.952 271 K CA -0.211 56.041 56.287 -0.058 0.000 0.857 271 K CB 1.196 33.655 32.500 -0.068 0.000 1.123 271 K HN 0.340 nan 8.250 nan 0.000 0.433 272 I N 3.587 124.123 120.570 -0.055 0.000 2.505 272 I HA 0.135 4.304 4.170 -0.001 0.000 0.287 272 I C 0.696 176.757 176.117 -0.094 0.000 1.104 272 I CA -0.245 61.012 61.300 -0.071 0.000 1.387 272 I CB 0.956 38.916 38.000 -0.067 0.000 1.404 272 I HN 0.624 nan 8.210 nan 0.000 0.528 273 A N 6.649 129.407 122.820 -0.102 0.000 2.366 273 A HA 0.306 4.625 4.320 -0.001 0.000 0.249 273 A C -0.216 177.252 177.584 -0.194 0.000 1.084 273 A CA -0.490 51.473 52.037 -0.123 0.000 0.794 273 A CB 0.293 19.236 19.000 -0.096 0.000 1.034 273 A HN 0.699 nan 8.150 nan 0.000 0.491 274 D N -0.697 119.540 120.400 -0.272 0.000 2.326 274 D HA 0.488 5.128 4.640 -0.001 0.000 0.248 274 D C -0.259 175.749 176.300 -0.487 0.000 1.001 274 D CA -0.156 53.504 54.000 -0.567 0.000 0.961 274 D CB 0.551 40.767 40.800 -0.974 0.000 1.183 274 D HN 0.474 nan 8.370 nan 0.000 0.502 275 F N -0.284 119.536 119.950 -0.217 0.000 3.074 275 F HA -0.197 4.329 4.527 -0.000 0.000 0.287 275 F C 1.706 177.062 175.800 -0.739 0.000 0.932 275 F CA 0.154 57.804 58.000 -0.583 0.000 0.995 275 F CB -1.841 36.781 39.000 -0.629 0.000 0.966 275 F HN 0.575 nan 8.300 nan 0.000 0.721 276 G N 0.846 109.474 108.800 -0.287 0.000 2.462 276 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 276 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 276 G C 1.277 176.095 174.900 -0.136 0.000 1.121 276 G CA 0.735 45.726 45.100 -0.182 0.000 0.758 276 G HN 0.856 nan 8.290 nan 0.000 0.559 277 W N 1.620 122.952 121.300 0.053 0.000 2.468 277 W HA -0.034 4.625 4.660 -0.001 0.000 0.262 277 W C 1.779 178.346 176.519 0.081 0.000 1.241 277 W CA 1.016 58.393 57.345 0.053 0.000 1.232 277 W CB -1.066 28.437 29.460 0.073 0.000 1.124 277 W HN 0.368 nan 8.180 nan 0.000 0.597 278 S N 0.192 115.644 115.700 -0.414 0.000 2.548 278 S HA 0.205 4.674 4.470 -0.001 0.000 0.215 278 S C 0.510 175.006 174.600 -0.174 0.000 0.976 278 S CA -0.030 58.041 58.200 -0.215 0.000 0.908 278 S CB -0.486 62.308 63.200 -0.676 0.000 0.781 278 S HN -0.026 nan 8.310 nan 0.000 0.519 279 V N 2.181 121.979 119.914 -0.194 0.000 2.881 279 V HA 0.445 4.565 4.120 -0.001 0.000 0.316 279 V C -0.158 175.827 176.094 -0.182 0.000 1.070 279 V CA -1.034 61.166 62.300 -0.166 0.000 0.976 279 V CB 1.553 33.311 31.823 -0.108 0.000 1.038 279 V HN 0.418 nan 8.190 nan 0.000 0.446 280 H N 1.083 120.105 119.070 -0.080 0.000 2.505 280 H HA 0.549 5.104 4.556 -0.001 0.000 0.355 280 H C 0.341 175.621 175.328 -0.080 0.000 1.179 280 H CA 0.139 56.146 56.048 -0.070 0.000 1.343 280 H CB 1.710 31.427 29.762 -0.075 0.000 1.501 280 H HN 0.834 nan 8.280 nan 0.000 0.569 281 A N 3.642 126.518 122.820 0.094 0.000 2.477 281 A HA 0.221 4.541 4.320 -0.001 0.000 0.246 281 A C -1.976 175.558 177.584 -0.082 0.000 1.078 281 A CA -1.030 50.990 52.037 -0.029 0.000 0.770 281 A CB -0.571 18.420 19.000 -0.015 0.000 1.011 281 A HN 0.433 nan 8.150 nan 0.000 0.494 282 P HA 0.031 nan 4.420 nan 0.000 0.264 282 P C 1.067 178.278 177.300 -0.148 0.000 1.193 282 P CA 0.580 63.529 63.100 -0.252 0.000 0.763 282 P CB 0.806 32.062 31.700 -0.739 0.000 0.810 283 S N 2.371 118.028 115.700 -0.072 0.000 2.353 283 S HA -0.217 4.253 4.470 -0.001 0.000 0.222 283 S C 1.949 176.532 174.600 -0.029 0.000 1.035 283 S CA 1.683 59.855 58.200 -0.047 0.000 1.025 283 S CB -1.632 61.550 63.200 -0.031 0.000 0.902 283 S HN 0.529 nan 8.310 nan 0.000 0.440 284 S N 1.832 117.534 115.700 0.003 0.000 2.420 284 S HA -0.070 4.399 4.470 -0.001 0.000 0.237 284 S C 1.249 175.859 174.600 0.016 0.000 1.023 284 S CA 0.438 58.659 58.200 0.035 0.000 0.991 284 S CB -0.588 62.675 63.200 0.105 0.000 0.792 284 S HN 0.442 nan 8.310 nan 0.000 0.488 285 R N 1.531 122.002 120.500 -0.048 0.000 2.602 285 R HA 0.396 4.736 4.340 -0.001 0.000 0.237 285 R C 0.791 177.058 176.300 -0.056 0.000 1.219 285 R CA -0.794 55.263 56.100 -0.072 0.000 1.121 285 R CB 0.502 30.660 30.300 -0.237 0.000 1.408 285 R HN 0.559 nan 8.270 nan 0.000 0.559 292 T N 0.330 114.956 114.554 0.121 0.000 2.896 292 T HA 0.067 4.417 4.350 -0.001 0.000 0.263 292 T C 2.388 177.194 174.700 0.175 0.000 1.050 292 T CA 1.636 63.814 62.100 0.131 0.000 1.140 292 T CB -0.107 68.818 68.868 0.095 0.000 0.877 292 T HN 0.409 nan 8.240 nan 0.000 0.457 293 L N 2.163 123.487 121.223 0.168 0.000 2.012 293 L HA -0.075 4.265 4.340 -0.001 0.000 0.210 293 L C 2.021 178.978 176.870 0.146 0.000 1.073 293 L CA 2.042 56.972 54.840 0.150 0.000 0.748 293 L CB -1.156 41.022 42.059 0.198 0.000 0.891 293 L HN 0.127 nan 8.230 nan 0.000 0.431 294 D N -1.181 119.329 120.400 0.183 0.000 2.203 294 D HA -0.251 4.389 4.640 -0.001 0.000 0.199 294 D C 1.453 177.837 176.300 0.139 0.000 0.997 294 D CA 1.641 55.745 54.000 0.173 0.000 0.863 294 D CB -0.075 40.856 40.800 0.219 0.000 0.928 294 D HN 0.511 nan 8.370 nan 0.000 0.458 295 Y N -0.348 120.025 120.300 0.122 0.000 2.507 295 Y HA 0.284 4.833 4.550 -0.000 0.000 0.254 295 Y C 0.593 176.623 175.900 0.217 0.000 1.171 295 Y CA -0.249 57.954 58.100 0.172 0.000 1.238 295 Y CB 0.353 38.873 38.460 0.100 0.000 1.148 295 Y HN -0.180 nan 8.280 nan 0.000 0.525 296 L N 2.869 124.205 121.223 0.189 0.000 2.349 296 L HA 0.295 4.634 4.340 -0.001 0.000 0.275 296 L C -2.223 174.434 176.870 -0.354 0.000 1.115 296 L CA -2.017 52.809 54.840 -0.022 0.000 0.820 296 L CB 0.784 42.797 42.059 -0.077 0.000 1.135 296 L HN -0.108 nan 8.230 nan 0.000 0.445 297 P HA 0.190 nan 4.420 nan 0.000 0.274 297 P C -2.244 174.401 177.300 -1.093 0.000 1.237 297 P CA -1.579 60.623 63.100 -1.496 0.000 0.793 297 P CB 0.204 31.317 31.700 -0.978 0.000 0.977 298 P HA -0.194 nan 4.420 nan 0.000 0.216 298 P C 1.422 178.353 177.300 -0.616 0.000 1.150 298 P CA 1.504 64.070 63.100 -0.891 0.000 0.837 298 P CB -0.226 30.785 31.700 -1.149 0.000 0.786 299 E N -0.297 119.560 120.200 -0.571 0.000 2.150 299 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 299 E C 1.763 178.214 176.600 -0.249 0.000 0.985 299 E CA 1.302 57.501 56.400 -0.334 0.000 0.814 299 E CB -1.050 28.498 29.700 -0.253 0.000 0.752 299 E HN 0.295 nan 8.360 nan 0.000 0.466 300 M N 1.018 120.434 119.600 -0.307 0.000 2.160 300 M HA 0.058 4.538 4.480 -0.001 0.000 0.264 300 M C 2.708 178.897 176.300 -0.186 0.000 1.073 300 M CA 1.250 56.420 55.300 -0.216 0.000 1.142 300 M CB -0.428 32.001 32.600 -0.286 0.000 1.358 300 M HN 0.138 nan 8.290 nan 0.000 0.422 301 I N -1.354 119.048 120.570 -0.279 0.000 2.916 301 I HA -0.120 4.050 4.170 -0.001 0.000 0.267 301 I C 0.801 176.820 176.117 -0.164 0.000 1.263 301 I CA 1.418 62.559 61.300 -0.265 0.000 1.471 301 I CB -0.359 37.296 38.000 -0.575 0.000 1.089 301 I HN 0.252 nan 8.210 nan 0.000 0.468 302 E N 1.511 121.612 120.200 -0.166 0.000 2.451 302 E HA 0.229 4.579 4.350 -0.001 0.000 0.194 302 E C 1.230 177.807 176.600 -0.038 0.000 1.027 302 E CA 0.314 56.675 56.400 -0.066 0.000 0.914 302 E CB 0.398 30.051 29.700 -0.079 0.000 1.054 302 E HN 0.668 nan 8.360 nan 0.000 0.461 303 G N 2.290 111.064 108.800 -0.043 0.000 2.258 303 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.274 303 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.274 303 G C 0.234 175.114 174.900 -0.034 0.000 1.021 303 G CA 0.482 45.566 45.100 -0.026 0.000 0.798 303 G HN 0.181 nan 8.290 nan 0.000 0.507 304 R N -1.105 119.365 120.500 -0.051 0.000 2.541 304 R HA 0.619 4.959 4.340 -0.001 0.000 0.254 304 R C 1.295 177.564 176.300 -0.053 0.000 1.130 304 R CA -0.994 55.075 56.100 -0.051 0.000 1.152 304 R CB 0.257 30.523 30.300 -0.057 0.000 1.222 304 R HN 0.221 nan 8.270 nan 0.000 0.579 305 M N 2.018 121.576 119.600 -0.069 0.000 2.232 305 M HA 0.085 4.564 4.480 -0.001 0.000 0.321 305 M C 0.371 176.621 176.300 -0.083 0.000 1.101 305 M CA 0.655 55.886 55.300 -0.115 0.000 1.181 305 M CB 0.257 32.788 32.600 -0.115 0.000 1.432 305 M HN 0.670 nan 8.290 nan 0.000 0.457 306 H N -0.517 118.484 119.070 -0.115 0.000 2.946 306 H HA 0.736 5.292 4.556 -0.001 0.000 0.365 306 H C -1.710 173.551 175.328 -0.112 0.000 1.197 306 H CA -0.859 55.106 56.048 -0.137 0.000 1.131 306 H CB 2.042 31.683 29.762 -0.201 0.000 1.849 306 H HN 0.650 nan 8.280 nan 0.000 0.555 307 D N -0.162 120.295 120.400 0.096 0.000 2.904 307 D HA 0.006 4.645 4.640 -0.001 0.000 0.290 307 D C 1.211 177.534 176.300 0.039 0.000 1.180 307 D CA -0.467 53.551 54.000 0.030 0.000 1.065 307 D CB 0.129 40.910 40.800 -0.032 0.000 1.386 307 D HN 0.576 nan 8.370 nan 0.000 0.599 308 E N 0.192 120.344 120.200 -0.080 0.000 2.265 308 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 308 E C 0.991 177.605 176.600 0.024 0.000 0.996 308 E CA 0.928 57.206 56.400 -0.204 0.000 0.832 308 E CB -0.247 29.050 29.700 -0.671 0.000 0.756 308 E HN 0.211 nan 8.360 nan 0.000 0.491 309 K N 0.915 121.343 120.400 0.046 0.000 2.360 309 K HA 0.010 4.329 4.320 -0.001 0.000 0.201 309 K C 2.122 178.795 176.600 0.122 0.000 1.046 309 K CA 0.494 56.841 56.287 0.100 0.000 0.945 309 K CB -0.681 31.860 32.500 0.068 0.000 0.750 309 K HN 0.101 nan 8.250 nan 0.000 0.464 310 V N 1.845 121.803 119.914 0.073 0.000 2.469 310 V HA -0.242 3.877 4.120 -0.001 0.000 0.251 310 V C 1.570 177.783 176.094 0.199 0.000 1.064 310 V CA 1.830 64.160 62.300 0.049 0.000 1.066 310 V CB -0.307 31.420 31.823 -0.160 0.000 0.667 310 V HN 0.293 nan 8.190 nan 0.000 0.461 311 D N -0.310 120.230 120.400 0.234 0.000 2.149 311 D HA -0.086 4.554 4.640 -0.001 0.000 0.201 311 D C 2.164 178.588 176.300 0.206 0.000 0.972 311 D CA 0.782 54.931 54.000 0.248 0.000 0.835 311 D CB -0.056 40.925 40.800 0.302 0.000 0.966 311 D HN 0.246 nan 8.370 nan 0.000 0.476 312 L N 0.354 121.701 121.223 0.207 0.000 2.079 312 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 312 L C 2.297 179.265 176.870 0.162 0.000 1.081 312 L CA 1.163 56.101 54.840 0.164 0.000 0.752 312 L CB -1.206 40.950 42.059 0.162 0.000 0.896 312 L HN 0.356 nan 8.230 nan 0.000 0.433 313 W N 0.859 122.177 121.300 0.031 0.000 2.381 313 W HA -0.176 4.483 4.660 -0.001 0.000 0.301 313 W C 2.418 178.940 176.519 0.005 0.000 1.205 313 W CA 1.572 58.915 57.345 -0.004 0.000 1.285 313 W CB -0.120 29.314 29.460 -0.043 0.000 1.133 313 W HN 0.141 nan 8.180 nan 0.000 0.521 314 S N 1.362 117.235 115.700 0.288 0.000 2.368 314 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 314 S C 1.718 176.379 174.600 0.101 0.000 1.030 314 S CA 1.407 59.759 58.200 0.253 0.000 0.999 314 S CB -0.840 62.544 63.200 0.306 0.000 0.844 314 S HN 0.147 nan 8.310 nan 0.000 0.459 315 L N 1.992 123.258 121.223 0.071 0.000 2.042 315 L HA -0.034 4.306 4.340 -0.001 0.000 0.210 315 L C 2.350 179.193 176.870 -0.044 0.000 1.076 315 L CA 1.854 56.718 54.840 0.041 0.000 0.749 315 L CB -1.462 40.633 42.059 0.061 0.000 0.893 315 L HN 0.355 nan 8.230 nan 0.000 0.432 316 G N -1.658 107.052 108.800 -0.151 0.000 2.404 316 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.215 316 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.215 316 G C 1.603 176.280 174.900 -0.371 0.000 1.174 316 G CA 0.950 45.888 45.100 -0.271 0.000 0.780 316 G HN 0.295 nan 8.290 nan 0.000 0.537 317 V N 0.895 120.498 119.914 -0.519 0.000 2.332 317 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 317 V C 2.722 178.587 176.094 -0.381 0.000 1.055 317 V CA 1.491 63.423 62.300 -0.614 0.000 1.038 317 V CB -0.476 30.814 31.823 -0.888 0.000 0.651 317 V HN 0.327 nan 8.190 nan 0.000 0.450 318 L N -0.676 120.448 121.223 -0.165 0.000 2.027 318 L HA -0.232 4.107 4.340 -0.001 0.000 0.206 318 L C 2.654 179.338 176.870 -0.311 0.000 1.074 318 L CA 2.239 56.973 54.840 -0.177 0.000 0.745 318 L CB -0.500 41.475 42.059 -0.139 0.000 0.898 318 L HN 0.560 nan 8.230 nan 0.000 0.433 319 C N -0.688 118.560 119.300 -0.086 0.000 2.398 319 C HA -0.288 4.171 4.460 -0.001 0.000 0.276 319 C C 2.742 177.788 174.990 0.094 0.000 1.222 319 C CA 1.301 60.378 59.018 0.098 0.000 1.746 319 C CB -0.966 26.819 27.740 0.074 0.000 2.039 319 C HN 0.637 nan 8.230 nan 0.000 0.470 320 Y N 1.398 121.613 120.300 -0.141 0.000 2.089 320 Y HA -0.179 4.371 4.550 -0.001 0.000 0.282 320 Y C 2.483 178.337 175.900 -0.076 0.000 1.139 320 Y CA 2.526 60.540 58.100 -0.142 0.000 1.123 320 Y CB -0.775 37.477 38.460 -0.347 0.000 0.980 320 Y HN 0.493 nan 8.280 nan 0.000 0.493 321 E N -0.624 119.635 120.200 0.099 0.000 2.097 321 E HA -0.235 4.115 4.350 -0.001 0.000 0.196 321 E C 1.995 178.654 176.600 0.098 0.000 1.000 321 E CA 1.626 58.066 56.400 0.066 0.000 0.804 321 E CB -0.388 29.334 29.700 0.036 0.000 0.740 321 E HN 0.444 nan 8.360 nan 0.000 0.454 322 F N 0.649 120.653 119.950 0.089 0.000 2.126 322 F HA -0.145 4.382 4.527 -0.001 0.000 0.299 322 F C 2.145 177.969 175.800 0.040 0.000 1.096 322 F CA 0.977 59.033 58.000 0.093 0.000 1.255 322 F CB -0.624 38.588 39.000 0.354 0.000 0.997 322 F HN 0.104 nan 8.300 nan 0.000 0.479 323 L N -1.538 119.835 121.223 0.251 0.000 2.270 323 L HA -0.072 4.268 4.340 -0.001 0.000 0.210 323 L C 1.957 178.929 176.870 0.170 0.000 1.104 323 L CA 0.418 55.376 54.840 0.196 0.000 0.804 323 L CB -0.302 41.836 42.059 0.132 0.000 0.937 323 L HN -0.075 nan 8.230 nan 0.000 0.450 324 V N -1.441 118.471 119.914 -0.004 0.000 3.212 324 V HA 0.314 4.433 4.120 -0.001 0.000 0.244 324 V C 1.557 177.685 176.094 0.058 0.000 1.151 324 V CA 0.978 63.291 62.300 0.022 0.000 1.119 324 V CB 0.586 32.151 31.823 -0.429 0.000 0.838 324 V HN 0.540 nan 8.190 nan 0.000 0.470 325 G N 1.379 110.187 108.800 0.013 0.000 2.201 325 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.212 325 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.212 325 G C 0.227 175.152 174.900 0.040 0.000 0.994 325 G CA 0.471 45.574 45.100 0.005 0.000 0.644 325 G HN 0.892 nan 8.290 nan 0.000 0.508 326 K N -1.040 119.404 120.400 0.072 0.000 2.536 326 K HA 0.844 5.163 4.320 -0.001 0.000 0.269 326 K C -3.499 173.188 176.600 0.145 0.000 0.965 326 K CA -1.436 54.907 56.287 0.094 0.000 0.860 326 K CB 1.801 34.350 32.500 0.082 0.000 1.423 326 K HN 0.124 nan 8.250 nan 0.000 0.438 327 P HA 0.272 nan 4.420 nan 0.000 0.272 327 P C -1.908 175.211 177.300 -0.301 0.000 1.223 327 P CA -1.725 61.313 63.100 -0.103 0.000 0.784 327 P CB 0.222 31.849 31.700 -0.122 0.000 0.923 328 P HA -0.041 nan 4.420 nan 0.000 0.226 328 P C 0.319 176.960 177.300 -1.098 0.000 1.153 328 P CA 1.397 63.523 63.100 -1.623 0.000 0.777 328 P CB -0.079 29.985 31.700 -2.728 0.000 0.794 329 F N -0.645 119.105 119.950 -0.333 0.000 2.706 329 F HA 0.291 4.818 4.527 -0.001 0.000 0.313 329 F C 1.084 176.832 175.800 -0.088 0.000 1.096 329 F CA -0.849 57.053 58.000 -0.163 0.000 1.219 329 F CB -0.233 38.693 39.000 -0.122 0.000 1.051 329 F HN -0.171 nan 8.300 nan 0.000 0.568 330 E N 1.948 122.161 120.200 0.022 0.000 2.415 330 E HA 0.398 4.748 4.350 -0.001 0.000 0.260 330 E C -0.112 176.499 176.600 0.018 0.000 1.016 330 E CA -0.159 56.255 56.400 0.022 0.000 0.924 330 E CB 0.597 30.297 29.700 0.001 0.000 0.961 330 E HN 0.280 nan 8.360 nan 0.000 0.459 331 A N 3.924 126.753 122.820 0.015 0.000 2.347 331 A HA 0.255 4.574 4.320 -0.001 0.000 0.301 331 A C 0.576 178.144 177.584 -0.026 0.000 1.163 331 A CA -0.707 51.335 52.037 0.009 0.000 0.860 331 A CB 0.727 19.747 19.000 0.034 0.000 1.367 331 A HN 0.842 nan 8.150 nan 0.000 0.461 332 N N -0.354 118.336 118.700 -0.017 0.000 2.550 332 N HA -0.013 4.727 4.740 -0.001 0.000 0.186 332 N C -0.211 175.269 175.510 -0.051 0.000 1.110 332 N CA 0.832 53.863 53.050 -0.033 0.000 0.912 332 N CB 0.010 38.491 38.487 -0.011 0.000 0.968 332 N HN 0.354 nan 8.380 nan 0.000 0.448 333 T N -0.023 114.508 114.554 -0.038 0.000 2.893 333 T HA 0.292 4.642 4.350 -0.001 0.000 0.293 333 T C 0.257 174.956 174.700 -0.002 0.000 1.027 333 T CA -0.623 61.472 62.100 -0.007 0.000 0.988 333 T CB 1.434 70.331 68.868 0.048 0.000 1.043 333 T HN -0.092 nan 8.240 nan 0.000 0.461 334 Y N 1.489 121.818 120.300 0.048 0.000 2.097 334 Y HA -0.236 4.313 4.550 -0.001 0.000 0.282 334 Y C 2.714 178.666 175.900 0.086 0.000 1.152 334 Y CA 1.606 59.746 58.100 0.067 0.000 1.136 334 Y CB -0.249 38.240 38.460 0.048 0.000 0.975 334 Y HN 0.620 nan 8.280 nan 0.000 0.498 335 Q N -0.206 119.725 119.800 0.218 0.000 2.077 335 Q HA -0.248 4.092 4.340 -0.001 0.000 0.206 335 Q C 2.173 178.257 176.000 0.139 0.000 0.989 335 Q CA 1.976 57.844 55.803 0.108 0.000 0.853 335 Q CB -0.261 28.501 28.738 0.039 0.000 0.907 335 Q HN 0.372 nan 8.270 nan 0.000 0.418 336 E N -0.284 119.984 120.200 0.114 0.000 2.072 336 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 336 E C 1.803 178.477 176.600 0.123 0.000 0.985 336 E CA 1.649 58.109 56.400 0.100 0.000 0.801 336 E CB -0.345 29.395 29.700 0.066 0.000 0.750 336 E HN 0.283 nan 8.360 nan 0.000 0.452 337 T N -0.118 114.509 114.554 0.122 0.000 2.720 337 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 337 T C 1.480 176.259 174.700 0.131 0.000 1.037 337 T CA 1.567 63.741 62.100 0.123 0.000 1.144 337 T CB -0.637 68.288 68.868 0.096 0.000 0.864 337 T HN 0.363 nan 8.240 nan 0.000 0.444 338 Y N 2.084 122.406 120.300 0.035 0.000 2.145 338 Y HA -0.179 4.370 4.550 -0.001 0.000 0.286 338 Y C 2.716 178.603 175.900 -0.022 0.000 1.145 338 Y CA 2.262 60.363 58.100 0.001 0.000 1.148 338 Y CB -0.465 38.010 38.460 0.025 0.000 0.981 338 Y HN 0.183 nan 8.280 nan 0.000 0.507 339 K N 1.159 121.735 120.400 0.294 0.000 2.032 339 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 339 K C 1.954 178.600 176.600 0.077 0.000 1.048 339 K CA 1.952 58.347 56.287 0.180 0.000 0.927 339 K CB -0.912 31.669 32.500 0.135 0.000 0.712 339 K HN 0.433 nan 8.250 nan 0.000 0.441 340 R N -0.118 120.433 120.500 0.084 0.000 2.083 340 R HA -0.000 4.339 4.340 -0.001 0.000 0.237 340 R C 2.476 178.756 176.300 -0.033 0.000 1.137 340 R CA 1.702 57.873 56.100 0.118 0.000 0.951 340 R CB -0.720 29.717 30.300 0.228 0.000 0.851 340 R HN 0.559 nan 8.270 nan 0.000 0.434 341 I N 0.377 120.772 120.570 -0.291 0.000 2.226 341 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 341 I C 2.683 178.549 176.117 -0.418 0.000 1.100 341 I CA 1.167 62.039 61.300 -0.714 0.000 1.374 341 I CB -0.392 37.236 38.000 -0.621 0.000 1.057 341 I HN 0.119 nan 8.210 nan 0.000 0.413 342 S N 0.647 116.184 115.700 -0.272 0.000 2.359 342 S HA -0.169 4.301 4.470 -0.001 0.000 0.224 342 S C 2.094 176.717 174.600 0.038 0.000 1.035 342 S CA 1.510 59.629 58.200 -0.135 0.000 1.018 342 S CB -0.163 62.996 63.200 -0.069 0.000 0.876 342 S HN 0.348 nan 8.310 nan 0.000 0.448 343 R N 0.103 120.622 120.500 0.032 0.000 2.276 343 R HA 0.141 4.481 4.340 -0.001 0.000 0.203 343 R C 0.403 176.790 176.300 0.144 0.000 1.017 343 R CA 0.554 56.696 56.100 0.069 0.000 1.010 343 R CB -0.009 30.329 30.300 0.062 0.000 0.900 343 R HN 0.253 nan 8.270 nan 0.000 0.469 344 V N 1.913 121.932 119.914 0.176 0.000 5.820 344 V HA -0.241 3.878 4.120 -0.001 0.000 0.300 344 V C -0.170 176.209 176.094 0.475 0.000 0.585 344 V CA 1.409 63.944 62.300 0.390 0.000 0.629 344 V CB -1.800 30.287 31.823 0.440 0.000 0.291 344 V HN 0.482 nan 8.190 nan 0.000 0.887 345 E N 2.176 122.653 120.200 0.462 0.000 2.073 345 E HA 0.659 5.009 4.350 -0.001 0.000 0.269 345 E C -0.440 176.344 176.600 0.307 0.000 0.917 345 E CA -0.694 55.863 56.400 0.262 0.000 0.757 345 E CB 1.045 30.834 29.700 0.148 0.000 1.111 345 E HN 0.663 nan 8.360 nan 0.000 0.410 346 F N 0.559 120.437 119.950 -0.120 0.000 2.713 346 F HA 0.561 5.088 4.527 0.000 0.000 0.311 346 F C -1.378 174.193 175.800 -0.381 0.000 1.141 346 F CA -0.894 56.883 58.000 -0.372 0.000 0.939 346 F CB 1.290 39.776 39.000 -0.857 0.000 1.325 346 F HN 0.128 nan 8.300 nan 0.000 0.453 347 T N -0.751 113.607 114.554 -0.327 0.000 2.893 347 T HA 0.703 5.052 4.350 -0.001 0.000 0.291 347 T C -1.161 173.436 174.700 -0.172 0.000 1.028 347 T CA -0.620 61.268 62.100 -0.352 0.000 0.995 347 T CB 1.487 70.262 68.868 -0.155 0.000 1.051 347 T HN 0.550 nan 8.240 nan 0.000 0.470 348 F N 2.187 122.140 119.950 0.005 0.000 2.410 348 F HA 0.469 4.996 4.527 -0.001 0.000 0.348 348 F C -1.779 173.922 175.800 -0.165 0.000 1.106 348 F CA -2.008 55.983 58.000 -0.016 0.000 1.163 348 F CB 0.654 39.607 39.000 -0.079 0.000 1.129 348 F HN 0.395 nan 8.300 nan 0.000 0.516 349 P HA 0.014 nan 4.420 nan 0.000 0.270 349 P C 0.197 177.288 177.300 -0.347 0.000 1.223 349 P CA -0.086 62.822 63.100 -0.320 0.000 0.785 349 P CB 0.702 31.968 31.700 -0.723 0.000 0.923 350 D N 0.470 120.768 120.400 -0.170 0.000 2.221 350 D HA -0.136 4.503 4.640 -0.001 0.000 0.204 350 D C 1.530 177.789 176.300 -0.069 0.000 0.982 350 D CA 1.307 55.262 54.000 -0.074 0.000 0.857 350 D CB -0.375 40.435 40.800 0.017 0.000 0.934 350 D HN 0.528 nan 8.370 nan 0.000 0.475 351 F N 0.105 120.055 119.950 -0.001 0.000 2.558 351 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 351 F C 0.783 176.568 175.800 -0.026 0.000 1.119 351 F CA -0.248 57.746 58.000 -0.009 0.000 1.451 351 F CB -0.675 38.322 39.000 -0.005 0.000 1.091 351 F HN -0.354 nan 8.300 nan 0.000 0.563 352 V N 3.280 122.961 119.914 -0.390 0.000 2.485 352 V HA 0.072 4.192 4.120 -0.001 0.000 0.287 352 V C 1.007 176.978 176.094 -0.206 0.000 1.022 352 V CA -0.098 62.044 62.300 -0.263 0.000 1.067 352 V CB -0.025 31.560 31.823 -0.397 0.000 0.967 352 V HN 0.517 nan 8.190 nan 0.000 0.479 353 T N 1.951 116.438 114.554 -0.111 0.000 2.766 353 T HA 0.179 4.529 4.350 -0.001 0.000 0.295 353 T C 1.045 175.621 174.700 -0.206 0.000 1.024 353 T CA -0.461 61.591 62.100 -0.080 0.000 1.018 353 T CB 0.963 69.874 68.868 0.071 0.000 1.002 353 T HN 0.633 nan 8.240 nan 0.000 0.532 354 E N 1.200 121.325 120.200 -0.125 0.000 2.077 354 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 354 E C 2.349 178.852 176.600 -0.162 0.000 0.989 354 E CA 1.481 57.792 56.400 -0.149 0.000 0.800 354 E CB -0.998 28.664 29.700 -0.063 0.000 0.746 354 E HN 0.925 nan 8.360 nan 0.000 0.452 355 G N 1.269 110.026 108.800 -0.072 0.000 2.422 355 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 355 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 355 G C 1.739 176.315 174.900 -0.541 0.000 1.146 355 G CA 1.170 46.262 45.100 -0.014 0.000 0.769 355 G HN 0.377 nan 8.290 nan 0.000 0.547 356 A N 0.718 122.897 122.820 -1.069 0.000 1.898 356 A HA 0.068 4.387 4.320 -0.001 0.000 0.216 356 A C 2.428 179.542 177.584 -0.783 0.000 1.181 356 A CA 1.456 52.651 52.037 -1.404 0.000 0.620 356 A CB -0.342 17.947 19.000 -1.186 0.000 0.819 356 A HN 0.339 nan 8.150 nan 0.000 0.442 357 R N -0.559 119.504 120.500 -0.727 0.000 2.096 357 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 357 R C 1.964 178.059 176.300 -0.342 0.000 1.127 357 R CA 1.639 57.215 56.100 -0.872 0.000 0.968 357 R CB -0.400 29.300 30.300 -1.000 0.000 0.861 357 R HN 0.691 nan 8.270 nan 0.000 0.440 358 D N 0.524 120.784 120.400 -0.233 0.000 2.097 358 D HA -0.146 4.494 4.640 -0.001 0.000 0.195 358 D C 1.834 178.120 176.300 -0.024 0.000 0.989 358 D CA 0.809 54.790 54.000 -0.032 0.000 0.827 358 D CB 0.063 40.921 40.800 0.097 0.000 0.966 358 D HN 0.059 nan 8.370 nan 0.000 0.456 359 L N 0.295 121.374 121.223 -0.240 0.000 1.994 359 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 359 L C 2.373 179.134 176.870 -0.183 0.000 1.071 359 L CA 1.270 55.871 54.840 -0.398 0.000 0.745 359 L CB -0.397 41.258 42.059 -0.674 0.000 0.892 359 L HN 0.227 nan 8.230 nan 0.000 0.431 360 I N -0.705 119.765 120.570 -0.166 0.000 2.208 360 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 360 I C 2.592 178.746 176.117 0.061 0.000 1.097 360 I CA 1.317 62.594 61.300 -0.038 0.000 1.363 360 I CB -0.278 37.792 38.000 0.117 0.000 1.051 360 I HN 0.213 nan 8.210 nan 0.000 0.413 361 S N 0.216 116.032 115.700 0.193 0.000 2.382 361 S HA -0.143 4.327 4.470 -0.001 0.000 0.228 361 S C 2.043 176.723 174.600 0.133 0.000 1.027 361 S CA 1.187 59.530 58.200 0.239 0.000 0.991 361 S CB -0.217 63.131 63.200 0.247 0.000 0.823 361 S HN 0.366 nan 8.310 nan 0.000 0.469 362 R N 0.096 120.647 120.500 0.086 0.000 2.115 362 R HA 0.049 4.388 4.340 -0.001 0.000 0.230 362 R C 1.706 178.047 176.300 0.070 0.000 1.111 362 R CA 0.751 56.903 56.100 0.087 0.000 0.976 362 R CB -0.211 30.148 30.300 0.097 0.000 0.870 362 R HN 0.250 nan 8.270 nan 0.000 0.445 363 L N 0.209 121.441 121.223 0.014 0.000 2.131 363 L HA -0.002 4.337 4.340 -0.001 0.000 0.206 363 L C 1.373 178.206 176.870 -0.062 0.000 1.087 363 L CA 1.454 56.282 54.840 -0.020 0.000 0.767 363 L CB -0.290 41.714 42.059 -0.093 0.000 0.917 363 L HN 0.133 nan 8.230 nan 0.000 0.441 364 L N 0.450 121.583 121.223 -0.151 0.000 2.968 364 L HA 0.083 4.422 4.340 -0.001 0.000 0.235 364 L C 0.228 177.209 176.870 0.185 0.000 1.323 364 L CA -0.277 54.376 54.840 -0.312 0.000 1.159 364 L CB -0.438 41.303 42.059 -0.529 0.000 1.523 364 L HN -0.023 nan 8.230 nan 0.000 0.468 365 K N 0.045 120.607 120.400 0.271 0.000 2.322 365 K HA 0.015 4.335 4.320 -0.001 0.000 0.283 365 K C 1.122 177.960 176.600 0.396 0.000 1.042 365 K CA -0.085 56.383 56.287 0.303 0.000 0.958 365 K CB 0.944 33.568 32.500 0.207 0.000 0.984 365 K HN 0.144 nan 8.250 nan 0.000 0.473 366 H N 2.227 121.440 119.070 0.239 0.000 2.319 366 H HA -0.155 4.401 4.556 0.000 0.000 0.299 366 H C 0.076 175.420 175.328 0.026 0.000 1.092 366 H CA 1.350 57.460 56.048 0.103 0.000 1.302 366 H CB 0.423 30.214 29.762 0.048 0.000 1.373 366 H HN 0.480 nan 8.280 nan 0.000 0.497 367 N N 1.471 120.313 118.700 0.237 0.000 2.420 367 N HA -0.001 4.738 4.740 -0.001 0.000 0.262 367 N C -1.911 173.649 175.510 0.083 0.000 1.144 367 N CA -1.585 51.547 53.050 0.138 0.000 0.952 367 N CB 1.236 39.799 38.487 0.127 0.000 1.081 367 N HN 0.082 nan 8.380 nan 0.000 0.480 368 P HA -0.094 nan 4.420 nan 0.000 0.217 368 P C 1.087 178.423 177.300 0.060 0.000 1.148 368 P CA 1.116 64.237 63.100 0.035 0.000 0.828 368 P CB 0.286 31.979 31.700 -0.011 0.000 0.783 369 S N -0.550 115.180 115.700 0.051 0.000 2.400 369 S HA -0.209 4.261 4.470 -0.001 0.000 0.232 369 S C 1.722 176.361 174.600 0.067 0.000 1.025 369 S CA 1.264 59.495 58.200 0.052 0.000 0.993 369 S CB -0.745 62.480 63.200 0.042 0.000 0.808 369 S HN 0.396 nan 8.310 nan 0.000 0.478 370 Q N 0.046 119.894 119.800 0.081 0.000 2.403 370 Q HA 0.141 4.481 4.340 -0.001 0.000 0.203 370 Q C 0.360 176.420 176.000 0.101 0.000 0.932 370 Q CA 0.137 55.993 55.803 0.088 0.000 0.945 370 Q CB 0.219 29.013 28.738 0.094 0.000 1.045 370 Q HN 0.382 nan 8.270 nan 0.000 0.511 371 R N 1.537 122.103 120.500 0.110 0.000 2.641 371 R HA 0.146 4.486 4.340 -0.001 0.000 0.269 371 R C -2.294 174.069 176.300 0.106 0.000 1.074 371 R CA -1.560 54.611 56.100 0.118 0.000 1.133 371 R CB -0.103 30.281 30.300 0.139 0.000 1.029 371 R HN -0.048 nan 8.270 nan 0.000 0.488 372 P HA 0.026 nan 4.420 nan 0.000 0.272 372 P C -0.398 176.966 177.300 0.107 0.000 1.240 372 P CA 0.001 63.164 63.100 0.105 0.000 0.791 372 P CB 0.584 32.352 31.700 0.113 0.000 0.978 373 M N 0.930 120.592 119.600 0.102 0.000 2.247 373 M HA 0.139 4.619 4.480 -0.001 0.000 0.326 373 M C 1.622 177.985 176.300 0.105 0.000 1.134 373 M CA -0.242 55.121 55.300 0.106 0.000 1.136 373 M CB 0.262 32.919 32.600 0.094 0.000 1.454 373 M HN 0.275 nan 8.290 nan 0.000 0.467 374 L N 1.371 122.656 121.223 0.103 0.000 2.079 374 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 374 L C 3.165 180.085 176.870 0.084 0.000 1.081 374 L CA 1.805 56.693 54.840 0.081 0.000 0.752 374 L CB -0.940 41.143 42.059 0.040 0.000 0.896 374 L HN 0.938 nan 8.230 nan 0.000 0.433 375 R N 0.503 121.053 120.500 0.084 0.000 2.105 375 R HA -0.211 4.129 4.340 -0.001 0.000 0.239 375 R C 1.904 178.259 176.300 0.092 0.000 1.135 375 R CA 1.997 58.146 56.100 0.082 0.000 0.967 375 R CB -1.351 28.993 30.300 0.075 0.000 0.861 375 R HN 0.540 nan 8.270 nan 0.000 0.442 376 E N -0.040 120.220 120.200 0.100 0.000 2.152 376 E HA -0.049 4.301 4.350 -0.001 0.000 0.192 376 E C 2.109 178.803 176.600 0.158 0.000 0.983 376 E CA 0.996 57.466 56.400 0.117 0.000 0.818 376 E CB 0.025 29.793 29.700 0.113 0.000 0.758 376 E HN 0.360 nan 8.360 nan 0.000 0.467 377 V N 1.321 121.321 119.914 0.143 0.000 2.358 377 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 377 V C 2.209 178.405 176.094 0.169 0.000 1.047 377 V CA 1.408 63.801 62.300 0.154 0.000 1.035 377 V CB -0.325 31.566 31.823 0.113 0.000 0.658 377 V HN 0.271 nan 8.190 nan 0.000 0.452 378 L N -0.415 120.887 121.223 0.131 0.000 2.265 378 L HA -0.145 4.195 4.340 -0.001 0.000 0.215 378 L C 2.069 179.008 176.870 0.115 0.000 1.117 378 L CA 1.456 56.364 54.840 0.113 0.000 0.782 378 L CB -0.332 41.781 42.059 0.089 0.000 0.914 378 L HN 0.400 nan 8.230 nan 0.000 0.441 379 E N -2.324 117.952 120.200 0.126 0.000 2.501 379 E HA 0.024 4.374 4.350 -0.001 0.000 0.201 379 E C 0.282 176.958 176.600 0.127 0.000 1.016 379 E CA -0.235 56.226 56.400 0.103 0.000 0.920 379 E CB 0.302 30.046 29.700 0.074 0.000 1.023 379 E HN 0.284 nan 8.360 nan 0.000 0.474 380 H N 1.582 120.708 119.070 0.093 0.000 2.928 380 H HA 0.009 4.564 4.556 -0.001 0.000 0.338 380 H C -1.810 173.594 175.328 0.125 0.000 1.047 380 H CA -1.339 54.779 56.048 0.116 0.000 1.435 380 H CB 1.282 31.136 29.762 0.153 0.000 1.428 380 H HN -0.110 nan 8.280 nan 0.000 0.590 381 P HA -0.176 nan 4.420 nan 0.000 0.216 381 P C 1.415 178.856 177.300 0.236 0.000 1.153 381 P CA 1.413 64.528 63.100 0.025 0.000 0.858 381 P CB -0.201 31.443 31.700 -0.094 0.000 0.789 382 W N -0.123 121.375 121.300 0.329 0.000 2.402 382 W HA -0.120 4.540 4.660 -0.000 0.000 0.286 382 W C 1.764 178.373 176.519 0.149 0.000 1.221 382 W CA 1.108 58.590 57.345 0.227 0.000 1.257 382 W CB -0.441 29.150 29.460 0.219 0.000 1.120 382 W HN -0.215 nan 8.180 nan 0.000 0.551 383 I N -0.217 120.519 120.570 0.275 0.000 2.193 383 I HA -0.232 3.938 4.170 -0.001 0.000 0.240 383 I C 2.268 178.350 176.117 -0.059 0.000 1.084 383 I CA 1.722 63.038 61.300 0.027 0.000 1.365 383 I CB -1.666 36.437 38.000 0.171 0.000 1.064 383 I HN -0.117 nan 8.210 nan 0.000 0.410 384 T N 1.385 115.955 114.554 0.026 0.000 2.737 384 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 384 T C 1.846 176.510 174.700 -0.059 0.000 1.040 384 T CA 1.710 63.805 62.100 -0.008 0.000 1.142 384 T CB -0.169 68.712 68.868 0.021 0.000 0.861 384 T HN 0.460 nan 8.240 nan 0.000 0.456 385 A N 1.040 123.811 122.820 -0.080 0.000 2.072 385 A HA 0.063 4.383 4.320 -0.001 0.000 0.216 385 A C 2.112 179.584 177.584 -0.187 0.000 1.156 385 A CA 0.808 52.782 52.037 -0.105 0.000 0.701 385 A CB -0.062 18.900 19.000 -0.064 0.000 0.816 385 A HN 0.396 nan 8.150 nan 0.000 0.458 386 N N -0.819 117.693 118.700 -0.315 0.000 2.273 386 N HA 0.045 4.785 4.740 -0.001 0.000 0.192 386 N C 0.381 175.706 175.510 -0.308 0.000 1.132 386 N CA 0.340 53.156 53.050 -0.389 0.000 0.887 386 N CB 0.449 38.496 38.487 -0.734 0.000 1.048 386 N HN 0.325 nan 8.380 nan 0.000 0.490 387 S N 0.032 115.584 115.700 -0.246 0.000 2.565 387 S HA 0.217 4.687 4.470 -0.001 0.000 0.274 387 S C 1.183 175.705 174.600 -0.131 0.000 1.309 387 S CA -0.376 57.717 58.200 -0.179 0.000 1.043 387 S CB 1.097 64.226 63.200 -0.118 0.000 0.939 387 S HN 0.066 nan 8.310 nan 0.000 0.504 388 S N 3.399 119.026 115.700 -0.123 0.000 2.453 388 S HA 0.075 4.545 4.470 -0.001 0.000 0.231 388 S C 0.616 175.177 174.600 -0.065 0.000 1.005 388 S CA 0.781 58.923 58.200 -0.096 0.000 0.949 388 S CB -0.063 63.075 63.200 -0.104 0.000 0.774 388 S HN 0.659 nan 8.310 nan 0.000 0.510 389 K N 0.000 120.368 120.400 -0.053 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 389 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 389 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543