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 3os5_1_A DATA FIRST_RESID 116 DATA SEQUENCE HGVCWIYYPD GGSLVGEVNE DGEMTGEKIA YVYPDERTAL YGKFIDGEMI DATA SEQUENCE EGKLATLMST EEGRPHFELM PGNSVYHFDK STSSCISTNA LLPDPYESER DATA SEQUENCE VYVAESLISS AGEGLFSKVA VGPNTVMSFY NGVRITHQEV DSRDWALNGN DATA SEQUENCE TLSLDEETVI DVPEPYNHVS KYCASLGHKA NHSFTPNCIY DMFVHPRFGP DATA SEQUENCE IKCIRTLRAV EADEELTVAY GYDHSPPGKS GPEAPEWYQV ELKAFQATQ 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 116 H HA 0.000 nan 4.556 nan 0.000 0.296 116 H C 0.000 175.340 175.328 0.020 0.000 0.993 116 H CA 0.000 56.057 56.048 0.015 0.000 1.023 116 H CB 0.000 29.771 29.762 0.015 0.000 1.292 117 G N 0.222 109.032 108.800 0.016 0.000 2.412 117 G HA2 0.598 4.584 3.960 0.044 0.000 0.318 117 G HA3 0.598 4.584 3.960 0.044 0.000 0.318 117 G C -0.611 174.300 174.900 0.018 0.000 1.146 117 G CA -0.152 44.963 45.100 0.025 0.000 0.882 117 G HN 1.105 nan 8.290 nan 0.000 0.501 118 V N 0.013 119.950 119.914 0.038 0.000 2.604 118 V HA 0.443 4.590 4.120 0.044 0.000 0.305 118 V C -0.310 175.808 176.094 0.040 0.000 1.043 118 V CA -0.729 61.575 62.300 0.007 0.000 0.888 118 V CB 1.577 33.415 31.823 0.025 0.000 0.995 118 V HN 0.877 nan 8.190 nan 0.000 0.429 119 C N 3.449 122.716 119.300 -0.054 0.000 2.411 119 C HA 0.682 5.168 4.460 0.044 0.000 0.330 119 C C -0.905 174.025 174.990 -0.102 0.000 1.224 119 C CA -0.855 58.164 59.018 0.003 0.000 1.770 119 C CB 1.089 28.810 27.740 -0.031 0.000 2.297 119 C HN 0.910 nan 8.230 nan 0.000 0.507 120 W N 2.856 124.123 121.300 -0.055 0.000 2.600 120 W HA 0.701 5.384 4.660 0.038 0.000 0.325 120 W C -0.497 175.944 176.519 -0.132 0.000 1.034 120 W CA -0.492 56.783 57.345 -0.117 0.000 1.226 120 W CB 0.782 30.232 29.460 -0.015 0.000 1.379 120 W HN 0.349 nan 8.180 nan 0.000 0.466 121 I N 4.405 124.922 120.570 -0.088 0.000 2.390 121 I HA 0.221 4.418 4.170 0.044 0.000 0.283 121 I C -0.971 174.950 176.117 -0.327 0.000 1.016 121 I CA -1.061 60.139 61.300 -0.168 0.000 1.151 121 I CB 0.672 38.510 38.000 -0.271 0.000 1.293 121 I HN 0.262 nan 8.210 nan 0.000 0.458 122 Y N 5.329 125.542 120.300 -0.144 0.000 2.313 122 Y HA 0.374 4.949 4.550 0.043 0.000 0.332 122 Y C -0.060 175.722 175.900 -0.197 0.000 1.071 122 Y CA -0.136 57.894 58.100 -0.116 0.000 1.169 122 Y CB 0.876 39.325 38.460 -0.017 0.000 1.192 122 Y HN 0.348 nan 8.280 nan 0.000 0.487 123 Y N 3.714 124.078 120.300 0.107 0.000 2.316 123 Y HA 0.210 4.785 4.550 0.043 0.000 0.324 123 Y C -1.230 174.707 175.900 0.062 0.000 1.267 123 Y CA -2.089 56.033 58.100 0.036 0.000 1.311 123 Y CB 0.307 38.727 38.460 -0.066 0.000 1.267 123 Y HN 0.497 nan 8.280 nan 0.000 0.516 124 P HA -0.161 nan 4.420 nan 0.000 0.219 124 P C 0.388 177.775 177.300 0.144 0.000 1.146 124 P CA 1.712 64.898 63.100 0.143 0.000 0.808 124 P CB 0.046 31.816 31.700 0.118 0.000 0.779 125 D N -2.278 118.198 120.400 0.126 0.000 2.363 125 D HA 0.064 4.730 4.640 0.044 0.000 0.220 125 D C 1.508 177.931 176.300 0.205 0.000 0.994 125 D CA 0.956 55.036 54.000 0.134 0.000 0.890 125 D CB -0.745 40.026 40.800 -0.048 0.000 0.906 125 D HN 0.226 nan 8.370 nan 0.000 0.530 126 G N -1.036 107.891 108.800 0.212 0.000 2.259 126 G HA2 -0.151 3.835 3.960 0.044 0.000 0.217 126 G HA3 -0.151 3.835 3.960 0.044 0.000 0.217 126 G C 0.687 175.756 174.900 0.281 0.000 1.001 126 G CA -0.123 45.135 45.100 0.263 0.000 0.627 126 G HN 0.775 nan 8.290 nan 0.000 0.501 127 G N 0.060 108.978 108.800 0.195 0.000 2.599 127 G HA2 0.694 4.680 3.960 0.044 0.000 0.264 127 G HA3 0.694 4.680 3.960 0.044 0.000 0.264 127 G C 0.238 175.174 174.900 0.060 0.000 1.200 127 G CA 1.144 46.286 45.100 0.071 0.000 0.896 127 G HN 1.791 nan 8.290 nan 0.000 0.536 128 S N -1.052 114.478 115.700 -0.284 0.000 2.588 128 S HA 0.648 5.144 4.470 0.044 0.000 0.269 128 S C -1.164 173.236 174.600 -0.332 0.000 1.157 128 S CA -0.941 57.039 58.200 -0.365 0.000 0.824 128 S CB 1.492 64.182 63.200 -0.849 0.000 1.126 128 S HN 0.547 nan 8.310 nan 0.000 0.464 129 L N 1.531 122.576 121.223 -0.298 0.000 2.346 129 L HA 0.902 5.269 4.340 0.044 0.000 0.276 129 L C -0.917 175.690 176.870 -0.439 0.000 1.006 129 L CA -0.985 53.675 54.840 -0.300 0.000 0.817 129 L CB 1.852 43.784 42.059 -0.210 0.000 1.272 129 L HN 0.682 nan 8.230 nan 0.000 0.421 130 V N 2.264 121.846 119.914 -0.554 0.000 2.888 130 V HA 1.017 5.164 4.120 0.044 0.000 0.309 130 V C -0.419 175.350 176.094 -0.542 0.000 1.114 130 V CA 0.352 62.194 62.300 -0.763 0.000 0.940 130 V CB 1.950 32.900 31.823 -1.456 0.000 1.021 130 V HN 0.922 nan 8.190 nan 0.000 0.426 131 G N 4.275 112.802 108.800 -0.455 0.000 2.337 131 G HA2 0.251 4.238 3.960 0.044 0.000 0.298 131 G HA3 0.251 4.238 3.960 0.044 0.000 0.298 131 G C -1.496 173.294 174.900 -0.182 0.000 1.335 131 G CA -0.738 44.203 45.100 -0.264 0.000 0.875 131 G HN 0.795 nan 8.290 nan 0.000 0.579 132 E N -0.416 119.720 120.200 -0.108 0.000 2.283 132 E HA 0.468 4.845 4.350 0.044 0.000 0.278 132 E C 0.574 177.134 176.600 -0.067 0.000 1.027 132 E CA -0.684 55.676 56.400 -0.067 0.000 0.843 132 E CB 2.272 31.953 29.700 -0.032 0.000 1.062 132 E HN 0.756 nan 8.360 nan 0.000 0.401 133 V N 0.575 120.457 119.914 -0.054 0.000 2.743 133 V HA 0.305 4.452 4.120 0.044 0.000 0.301 133 V C 0.153 176.229 176.094 -0.031 0.000 1.057 133 V CA -1.056 61.216 62.300 -0.048 0.000 1.006 133 V CB 1.220 33.016 31.823 -0.044 0.000 1.024 133 V HN 0.720 nan 8.190 nan 0.000 0.473 134 N N 2.307 120.991 118.700 -0.027 0.000 2.381 134 N HA 0.354 5.120 4.740 0.044 0.000 0.289 134 N C 1.256 176.757 175.510 -0.015 0.000 1.288 134 N CA 0.253 53.292 53.050 -0.019 0.000 0.960 134 N CB -0.295 38.181 38.487 -0.018 0.000 1.116 134 N HN 0.846 nan 8.380 nan 0.000 0.557 135 E N -0.669 119.524 120.200 -0.012 0.000 2.097 135 E HA -0.221 4.156 4.350 0.044 0.000 0.196 135 E C 1.027 177.621 176.600 -0.010 0.000 1.000 135 E CA 1.968 58.363 56.400 -0.009 0.000 0.804 135 E CB -1.255 28.441 29.700 -0.007 0.000 0.740 135 E HN 0.713 nan 8.360 nan 0.000 0.454 136 D N -0.397 119.996 120.400 -0.012 0.000 2.371 136 D HA 0.165 4.832 4.640 0.044 0.000 0.234 136 D C 1.106 177.397 176.300 -0.015 0.000 1.049 136 D CA 0.893 54.886 54.000 -0.012 0.000 0.907 136 D CB -0.197 40.596 40.800 -0.013 0.000 0.891 136 D HN 0.627 nan 8.370 nan 0.000 0.531 137 G N 1.858 110.648 108.800 -0.017 0.000 2.323 137 G HA2 -0.296 3.690 3.960 0.044 0.000 0.292 137 G HA3 -0.296 3.690 3.960 0.044 0.000 0.292 137 G C -0.184 174.699 174.900 -0.028 0.000 1.040 137 G CA 0.143 45.231 45.100 -0.021 0.000 0.942 137 G HN 0.366 nan 8.290 nan 0.000 0.506 138 E N -0.499 119.682 120.200 -0.031 0.000 2.212 138 E HA 0.432 4.808 4.350 0.044 0.000 0.268 138 E C 0.665 177.237 176.600 -0.046 0.000 0.902 138 E CA -1.191 55.188 56.400 -0.036 0.000 0.779 138 E CB 0.893 30.577 29.700 -0.027 0.000 1.172 138 E HN 0.117 nan 8.360 nan 0.000 0.409 139 M N 2.635 122.200 119.600 -0.059 0.000 3.445 139 M HA 0.083 4.590 4.480 0.044 0.000 0.224 139 M C -0.596 175.677 176.300 -0.045 0.000 1.551 139 M CA 0.748 55.996 55.300 -0.086 0.000 1.671 139 M CB -1.283 31.242 32.600 -0.124 0.000 1.159 139 M HN 0.366 nan 8.290 nan 0.000 0.547 140 T N 0.749 115.282 114.554 -0.035 0.000 2.841 140 T HA 0.809 5.186 4.350 0.044 0.000 0.285 140 T C 0.314 175.003 174.700 -0.017 0.000 0.991 140 T CA -0.592 61.503 62.100 -0.008 0.000 0.966 140 T CB 2.202 71.064 68.868 -0.010 0.000 0.962 140 T HN 0.813 nan 8.240 nan 0.000 0.438 141 G N 1.713 110.511 108.800 -0.003 0.000 2.327 141 G HA2 0.276 4.263 3.960 0.044 0.000 0.291 141 G HA3 0.276 4.263 3.960 0.044 0.000 0.291 141 G C -0.638 174.245 174.900 -0.028 0.000 1.290 141 G CA -0.725 44.362 45.100 -0.022 0.000 0.857 141 G HN 0.525 nan 8.290 nan 0.000 0.520 142 E N -0.549 119.617 120.200 -0.057 0.000 2.481 142 E HA 0.102 4.478 4.350 0.044 0.000 0.198 142 E C 0.564 177.022 176.600 -0.236 0.000 1.027 142 E CA 0.420 56.759 56.400 -0.102 0.000 0.900 142 E CB 0.294 29.954 29.700 -0.067 0.000 0.993 142 E HN 0.274 nan 8.360 nan 0.000 0.482 143 K N 0.523 120.803 120.400 -0.201 0.000 2.861 143 K HA 0.278 4.624 4.320 0.044 0.000 0.210 143 K C -0.279 176.191 176.600 -0.217 0.000 1.112 143 K CA -0.175 55.965 56.287 -0.246 0.000 1.076 143 K CB 0.238 32.768 32.500 0.050 0.000 0.853 143 K HN -0.119 nan 8.250 nan 0.000 0.463 144 I N 0.992 121.360 120.570 -0.336 0.000 2.577 144 I HA 0.732 4.929 4.170 0.044 0.000 0.305 144 I C -0.217 175.523 176.117 -0.629 0.000 0.986 144 I CA -1.361 59.670 61.300 -0.449 0.000 1.189 144 I CB 1.344 39.020 38.000 -0.539 0.000 1.355 144 I HN 0.315 nan 8.210 nan 0.000 0.476 145 A N 4.291 126.689 122.820 -0.704 0.000 2.549 145 A HA 0.599 4.946 4.320 0.044 0.000 0.297 145 A C -1.839 175.449 177.584 -0.493 0.000 1.061 145 A CA -0.512 51.197 52.037 -0.545 0.000 0.690 145 A CB 1.575 20.257 19.000 -0.530 0.000 1.287 145 A HN 0.592 nan 8.150 nan 0.000 0.402 146 Y N 1.839 121.959 120.300 -0.300 0.000 2.341 146 Y HA 0.610 5.187 4.550 0.045 0.000 0.337 146 Y C -0.992 174.834 175.900 -0.123 0.000 1.014 146 Y CA -0.685 57.293 58.100 -0.204 0.000 1.111 146 Y CB 1.549 39.941 38.460 -0.113 0.000 1.194 146 Y HN 0.481 nan 8.280 nan 0.000 0.462 147 V N 7.765 127.154 119.914 -0.875 0.000 2.417 147 V HA 0.252 4.399 4.120 0.044 0.000 0.291 147 V C -0.539 175.108 176.094 -0.746 0.000 1.024 147 V CA -0.983 61.042 62.300 -0.458 0.000 0.861 147 V CB 0.587 32.383 31.823 -0.044 0.000 0.985 147 V HN 0.751 nan 8.190 nan 0.000 0.436 148 Y N 5.354 125.474 120.300 -0.300 0.000 2.279 148 Y HA 0.130 4.705 4.550 0.042 0.000 0.350 148 Y C -1.068 174.837 175.900 0.009 0.000 1.288 148 Y CA -0.905 57.136 58.100 -0.098 0.000 1.547 148 Y CB 0.087 38.545 38.460 -0.004 0.000 1.381 148 Y HN 0.456 nan 8.280 nan 0.000 0.630 149 P HA -0.160 nan 4.420 nan 0.000 0.223 149 P C 0.431 177.919 177.300 0.315 0.000 1.144 149 P CA 1.795 65.070 63.100 0.291 0.000 0.783 149 P CB 0.039 31.942 31.700 0.339 0.000 0.771 150 D N -0.824 119.818 120.400 0.403 0.000 2.349 150 D HA -0.099 4.568 4.640 0.044 0.000 0.224 150 D C 0.351 176.799 176.300 0.246 0.000 1.029 150 D CA 0.116 54.319 54.000 0.338 0.000 0.879 150 D CB -1.000 40.031 40.800 0.385 0.000 0.906 150 D HN 0.141 nan 8.370 nan 0.000 0.528 151 E N -1.800 118.548 120.200 0.248 0.000 2.539 151 E HA -0.319 4.057 4.350 0.044 0.000 0.253 151 E C 1.161 177.877 176.600 0.193 0.000 1.145 151 E CA 0.856 57.383 56.400 0.212 0.000 0.738 151 E CB -1.491 28.313 29.700 0.174 0.000 1.308 151 E HN 0.649 nan 8.360 nan 0.000 0.409 152 R N -0.571 120.063 120.500 0.223 0.000 2.840 152 R HA 0.139 4.506 4.340 0.044 0.000 0.173 152 R C 1.046 177.488 176.300 0.238 0.000 0.791 152 R CA 1.037 57.252 56.100 0.192 0.000 1.069 152 R CB -0.065 30.325 30.300 0.150 0.000 1.537 152 R HN 0.054 nan 8.270 nan 0.000 0.609 153 T N 1.448 116.175 114.554 0.288 0.000 2.851 153 T HA 0.678 5.055 4.350 0.044 0.000 0.298 153 T C -0.126 174.839 174.700 0.442 0.000 0.977 153 T CA 0.455 62.745 62.100 0.316 0.000 1.126 153 T CB 1.217 70.243 68.868 0.263 0.000 0.916 153 T HN 0.846 nan 8.240 nan 0.000 0.529 154 A N 2.950 125.996 122.820 0.377 0.000 2.594 154 A HA 0.768 5.114 4.320 0.044 0.000 0.291 154 A C -1.452 176.281 177.584 0.247 0.000 1.105 154 A CA -0.875 51.349 52.037 0.311 0.000 0.694 154 A CB 1.285 20.432 19.000 0.246 0.000 1.291 154 A HN 0.764 nan 8.150 nan 0.000 0.410 155 L N 1.692 123.040 121.223 0.209 0.000 2.318 155 L HA 0.405 4.772 4.340 0.044 0.000 0.277 155 L C -1.240 175.750 176.870 0.199 0.000 1.008 155 L CA -0.425 54.545 54.840 0.217 0.000 0.846 155 L CB 1.099 43.283 42.059 0.210 0.000 1.220 155 L HN 0.763 nan 8.230 nan 0.000 0.423 156 Y N 2.961 123.239 120.300 -0.036 0.000 2.341 156 Y HA 0.790 5.373 4.550 0.056 0.000 0.337 156 Y C 0.420 176.342 175.900 0.037 0.000 1.014 156 Y CA 0.139 58.149 58.100 -0.150 0.000 1.111 156 Y CB 1.715 39.939 38.460 -0.394 0.000 1.194 156 Y HN 0.644 nan 8.280 nan 0.000 0.462 157 G N 4.816 113.343 108.800 -0.456 0.000 2.564 157 G HA2 0.031 4.017 3.960 0.044 0.000 0.139 157 G HA3 0.031 4.017 3.960 0.044 0.000 0.139 157 G C -1.602 173.237 174.900 -0.103 0.000 1.147 157 G CA -1.088 43.818 45.100 -0.324 0.000 1.031 157 G HN 0.597 nan 8.290 nan 0.000 0.482 158 K N 0.203 120.565 120.400 -0.063 0.000 2.258 158 K HA 0.653 5.000 4.320 0.044 0.000 0.284 158 K C -1.446 175.129 176.600 -0.042 0.000 1.051 158 K CA -0.288 55.986 56.287 -0.022 0.000 0.923 158 K CB 0.324 32.779 32.500 -0.076 0.000 1.046 158 K HN 0.221 nan 8.250 nan 0.000 0.474 159 F N 3.625 123.502 119.950 -0.121 0.000 2.599 159 F HA 0.488 5.041 4.527 0.043 0.000 0.311 159 F C -0.438 175.307 175.800 -0.092 0.000 1.076 159 F CA -0.967 56.972 58.000 -0.103 0.000 0.937 159 F CB 1.624 40.555 39.000 -0.115 0.000 1.282 159 F HN 0.340 nan 8.300 nan 0.000 0.460 160 I N 2.193 122.815 120.570 0.086 0.000 2.468 160 I HA 0.324 4.521 4.170 0.044 0.000 0.284 160 I C -0.547 175.576 176.117 0.010 0.000 1.038 160 I CA -0.208 61.106 61.300 0.023 0.000 1.083 160 I CB 0.935 38.925 38.000 -0.017 0.000 1.223 160 I HN 0.767 nan 8.210 nan 0.000 0.443 161 D N 5.489 125.891 120.400 0.004 0.000 2.772 161 D HA -0.195 4.472 4.640 0.044 0.000 0.233 161 D C 0.930 177.224 176.300 -0.010 0.000 1.143 161 D CA 1.844 55.834 54.000 -0.016 0.000 0.700 161 D CB -0.922 39.861 40.800 -0.028 0.000 1.076 161 D HN 1.269 nan 8.370 nan 0.000 0.430 162 G N -0.565 108.255 108.800 0.033 0.000 2.199 162 G HA2 -0.352 3.634 3.960 0.044 0.000 0.254 162 G HA3 -0.352 3.634 3.960 0.044 0.000 0.254 162 G C 0.096 175.099 174.900 0.172 0.000 0.982 162 G CA 0.400 45.541 45.100 0.067 0.000 0.632 162 G HN 0.694 nan 8.290 nan 0.000 0.529 163 E N 0.316 120.552 120.200 0.060 0.000 2.227 163 E HA 0.571 4.947 4.350 0.044 0.000 0.282 163 E C 0.645 177.138 176.600 -0.178 0.000 1.015 163 E CA -0.831 55.489 56.400 -0.133 0.000 0.823 163 E CB 0.416 29.942 29.700 -0.289 0.000 1.081 163 E HN 0.340 nan 8.360 nan 0.000 0.396 164 M N 6.316 125.674 119.600 -0.404 0.000 2.227 164 M HA 0.058 4.564 4.480 0.044 0.000 0.349 164 M C -0.065 175.972 176.300 -0.439 0.000 1.443 164 M CA -0.195 54.530 55.300 -0.958 0.000 1.110 164 M CB 0.455 32.576 32.600 -0.797 0.000 1.773 164 M HN 0.671 nan 8.290 nan 0.000 0.463 165 I N 2.732 123.027 120.570 -0.459 0.000 2.729 165 I HA 0.161 4.357 4.170 0.044 0.000 0.256 165 I C 0.474 176.502 176.117 -0.148 0.000 1.115 165 I CA 1.064 62.242 61.300 -0.204 0.000 1.446 165 I CB -0.423 37.481 38.000 -0.160 0.000 1.176 165 I HN 0.701 nan 8.210 nan 0.000 0.446 166 E N 0.865 120.941 120.200 -0.207 0.000 2.542 166 E HA 0.480 4.856 4.350 0.044 0.000 0.298 166 E C -0.727 175.806 176.600 -0.112 0.000 0.980 166 E CA -0.243 56.094 56.400 -0.105 0.000 0.792 166 E CB 1.191 30.847 29.700 -0.073 0.000 1.463 166 E HN 0.220 nan 8.360 nan 0.000 0.389 167 G N 3.536 112.308 108.800 -0.047 0.000 2.416 167 G HA2 0.455 4.441 3.960 0.044 0.000 0.324 167 G HA3 0.455 4.441 3.960 0.044 0.000 0.324 167 G C -0.791 174.235 174.900 0.209 0.000 1.194 167 G CA -0.581 44.557 45.100 0.062 0.000 0.922 167 G HN 0.297 nan 8.290 nan 0.000 0.467 168 K N 1.305 121.824 120.400 0.198 0.000 2.164 168 K HA 0.355 4.701 4.320 0.044 0.000 0.258 168 K C -0.596 176.168 176.600 0.274 0.000 0.951 168 K CA -0.936 55.491 56.287 0.233 0.000 0.844 168 K CB 2.577 35.174 32.500 0.162 0.000 1.099 168 K HN 0.350 nan 8.250 nan 0.000 0.435 169 L N 2.460 123.878 121.223 0.325 0.000 2.499 169 L HA 0.184 4.551 4.340 0.044 0.000 0.273 169 L C -0.589 176.396 176.870 0.191 0.000 1.195 169 L CA 1.002 56.002 54.840 0.266 0.000 0.882 169 L CB 0.055 42.282 42.059 0.281 0.000 1.133 169 L HN 0.837 nan 8.230 nan 0.000 0.483 170 A N 3.188 126.113 122.820 0.175 0.000 2.583 170 A HA 0.854 5.200 4.320 0.044 0.000 0.289 170 A C -0.759 176.939 177.584 0.190 0.000 1.151 170 A CA -0.542 51.584 52.037 0.148 0.000 0.695 170 A CB 1.424 20.476 19.000 0.087 0.000 1.290 170 A HN 0.579 nan 8.150 nan 0.000 0.419 171 T N 1.200 115.865 114.554 0.186 0.000 2.812 171 T HA 0.466 4.842 4.350 0.044 0.000 0.282 171 T C -0.798 174.014 174.700 0.186 0.000 0.990 171 T CA -0.269 61.937 62.100 0.178 0.000 0.960 171 T CB 1.107 70.032 68.868 0.095 0.000 0.948 171 T HN 0.735 nan 8.240 nan 0.000 0.438 172 L N 5.222 126.555 121.223 0.184 0.000 2.407 172 L HA 0.259 4.625 4.340 0.044 0.000 0.282 172 L C 1.153 177.976 176.870 -0.079 0.000 1.110 172 L CA 0.081 54.874 54.840 -0.079 0.000 0.863 172 L CB -0.063 41.995 42.059 -0.000 0.000 1.207 172 L HN 0.626 nan 8.230 nan 0.000 0.454 173 M N 2.096 121.607 119.600 -0.147 0.000 2.193 173 M HA 0.101 4.608 4.480 0.044 0.000 0.265 173 M C 0.772 177.075 176.300 0.004 0.000 1.071 173 M CA 0.958 56.237 55.300 -0.035 0.000 1.140 173 M CB -1.328 31.279 32.600 0.012 0.000 1.369 173 M HN 0.804 nan 8.290 nan 0.000 0.423 174 S N -1.695 113.996 115.700 -0.015 0.000 2.636 174 S HA 0.564 5.060 4.470 0.044 0.000 0.266 174 S C -0.775 173.820 174.600 -0.008 0.000 1.147 174 S CA -0.987 57.216 58.200 0.004 0.000 0.815 174 S CB 2.167 65.387 63.200 0.033 0.000 1.119 174 S HN 0.123 nan 8.310 nan 0.000 0.470 175 T N 0.748 115.306 114.554 0.006 0.000 2.921 175 T HA 0.798 5.174 4.350 0.044 0.000 0.297 175 T C -0.967 173.746 174.700 0.022 0.000 1.013 175 T CA -0.205 61.918 62.100 0.038 0.000 0.990 175 T CB 1.575 70.471 68.868 0.048 0.000 1.023 175 T HN 1.156 nan 8.240 nan 0.000 0.447 176 E N 1.631 121.855 120.200 0.039 0.000 2.182 176 E HA 0.520 4.896 4.350 0.044 0.000 0.258 176 E C -0.010 176.613 176.600 0.038 0.000 0.879 176 E CA -1.004 55.408 56.400 0.020 0.000 0.754 176 E CB 0.135 29.839 29.700 0.006 0.000 1.162 176 E HN 0.799 nan 8.360 nan 0.000 0.419 177 E N 0.932 121.145 120.200 0.023 0.000 2.360 177 E HA -0.292 4.084 4.350 0.044 0.000 0.238 177 E C 1.158 177.804 176.600 0.076 0.000 1.186 177 E CA 0.838 57.257 56.400 0.031 0.000 0.719 177 E CB -1.877 27.840 29.700 0.030 0.000 1.236 177 E HN 1.961 nan 8.360 nan 0.000 0.386 178 G N 0.225 109.081 108.800 0.093 0.000 2.205 178 G HA2 -0.395 3.592 3.960 0.044 0.000 0.261 178 G HA3 -0.395 3.592 3.960 0.044 0.000 0.261 178 G C 0.276 175.446 174.900 0.449 0.000 0.980 178 G CA 0.541 45.796 45.100 0.258 0.000 0.632 178 G HN 0.312 nan 8.290 nan 0.000 0.533 179 R N 1.842 122.483 120.500 0.235 0.000 2.210 179 R HA 0.395 4.761 4.340 0.044 0.000 0.338 179 R C -2.344 174.046 176.300 0.149 0.000 1.062 179 R CA -1.407 54.796 56.100 0.173 0.000 0.902 179 R CB 1.308 31.665 30.300 0.095 0.000 1.050 179 R HN 0.248 nan 8.270 nan 0.000 0.461 180 P HA 0.054 nan 4.420 nan 0.000 0.282 180 P C -1.223 175.951 177.300 -0.210 0.000 1.249 180 P CA -0.326 62.714 63.100 -0.099 0.000 0.806 180 P CB 1.116 32.640 31.700 -0.292 0.000 0.984 181 H N 2.518 121.343 119.070 -0.409 0.000 2.587 181 H HA 0.543 5.106 4.556 0.011 0.000 0.325 181 H C -1.394 173.665 175.328 -0.449 0.000 1.012 181 H CA -0.589 55.279 56.048 -0.300 0.000 1.213 181 H CB -0.092 29.582 29.762 -0.146 0.000 1.431 181 H HN 0.131 nan 8.280 nan 0.000 0.492 182 F N 2.354 121.962 119.950 -0.569 0.000 2.470 182 F HA 0.618 5.169 4.527 0.040 0.000 0.329 182 F C 0.615 176.047 175.800 -0.614 0.000 1.072 182 F CA -0.292 57.379 58.000 -0.547 0.000 0.989 182 F CB 1.724 40.374 39.000 -0.583 0.000 1.193 182 F HN 0.657 nan 8.300 nan 0.000 0.481 183 E N 2.827 122.933 120.200 -0.156 0.000 2.218 183 E HA 0.583 4.959 4.350 0.044 0.000 0.263 183 E C -1.080 175.520 176.600 -0.001 0.000 0.879 183 E CA -0.827 55.509 56.400 -0.106 0.000 0.762 183 E CB 1.318 30.971 29.700 -0.079 0.000 1.166 183 E HN 0.711 nan 8.360 nan 0.000 0.415 184 L N 2.363 123.596 121.223 0.017 0.000 2.453 184 L HA 0.299 4.665 4.340 0.044 0.000 0.272 184 L C 0.771 177.682 176.870 0.069 0.000 1.182 184 L CA -0.454 54.424 54.840 0.064 0.000 0.858 184 L CB 0.803 42.912 42.059 0.084 0.000 1.120 184 L HN 0.584 nan 8.230 nan 0.000 0.474 185 M N 3.236 122.890 119.600 0.089 0.000 2.255 185 M HA 0.315 4.821 4.480 0.044 0.000 0.336 185 M C -1.976 174.368 176.300 0.074 0.000 1.135 185 M CA -1.890 53.459 55.300 0.082 0.000 1.145 185 M CB 0.135 32.795 32.600 0.100 0.000 1.473 185 M HN 0.242 nan 8.290 nan 0.000 0.462 186 P HA 0.522 nan 4.420 nan 0.000 0.271 186 P C -0.220 177.112 177.300 0.053 0.000 1.216 186 P CA 0.141 63.272 63.100 0.050 0.000 0.776 186 P CB 0.625 32.349 31.700 0.040 0.000 0.881 187 G N 0.064 108.891 108.800 0.044 0.000 2.351 187 G HA2 0.277 4.263 3.960 0.044 0.000 0.353 187 G HA3 0.277 4.263 3.960 0.044 0.000 0.353 187 G C -0.063 174.853 174.900 0.027 0.000 1.358 187 G CA -0.088 45.034 45.100 0.037 0.000 0.995 187 G HN 0.481 nan 8.290 nan 0.000 0.611 188 N N -0.913 117.791 118.700 0.007 0.000 2.210 188 N HA 0.483 5.249 4.740 0.044 0.000 0.203 188 N C 1.049 176.527 175.510 -0.053 0.000 1.175 188 N CA 1.125 54.168 53.050 -0.012 0.000 0.894 188 N CB 0.562 39.040 38.487 -0.014 0.000 1.041 188 N HN 1.099 nan 8.380 nan 0.000 0.506 189 S N 0.662 116.316 115.700 -0.076 0.000 2.563 189 S HA 0.367 4.864 4.470 0.044 0.000 0.294 189 S C 0.043 174.448 174.600 -0.326 0.000 1.279 189 S CA 0.109 58.179 58.200 -0.216 0.000 1.069 189 S CB 0.587 63.661 63.200 -0.209 0.000 0.828 189 S HN 0.426 nan 8.310 nan 0.000 0.497 190 V N 4.150 123.794 119.914 -0.450 0.000 2.823 190 V HA 0.564 4.710 4.120 0.044 0.000 0.312 190 V C -1.193 174.558 176.094 -0.572 0.000 1.072 190 V CA -0.834 61.254 62.300 -0.353 0.000 0.937 190 V CB 1.539 33.287 31.823 -0.125 0.000 1.013 190 V HN 0.806 nan 8.190 nan 0.000 0.430 191 Y N 2.091 122.376 120.300 -0.025 0.000 2.536 191 Y HA 0.841 5.416 4.550 0.042 0.000 0.347 191 Y C 0.000 175.843 175.900 -0.095 0.000 1.000 191 Y CA -0.846 57.190 58.100 -0.108 0.000 1.051 191 Y CB 1.962 40.361 38.460 -0.101 0.000 1.259 191 Y HN 0.943 nan 8.280 nan 0.000 0.468 192 H N -1.352 117.731 119.070 0.022 0.000 3.017 192 H HA 0.424 5.006 4.556 0.044 0.000 0.346 192 H C -1.654 173.661 175.328 -0.021 0.000 1.286 192 H CA -1.566 54.450 56.048 -0.054 0.000 1.120 192 H CB 0.632 30.355 29.762 -0.064 0.000 1.860 192 H HN 0.503 nan 8.280 nan 0.000 0.542 193 F N 1.750 121.706 119.950 0.010 0.000 2.602 193 F HA 0.215 4.768 4.527 0.043 0.000 0.385 193 F C -0.000 175.863 175.800 0.105 0.000 1.063 193 F CA 0.498 58.484 58.000 -0.023 0.000 1.233 193 F CB 0.278 39.256 39.000 -0.037 0.000 1.067 193 F HN 0.785 nan 8.300 nan 0.000 0.564 194 D N 4.938 125.041 120.400 -0.494 0.000 3.100 194 D HA 0.060 4.727 4.640 0.044 0.000 0.350 194 D C -0.486 175.557 176.300 -0.428 0.000 1.310 194 D CA -0.384 53.402 54.000 -0.356 0.000 0.741 194 D CB -0.062 40.578 40.800 -0.266 0.000 1.248 194 D HN 0.518 nan 8.370 nan 0.000 0.527 195 K N 0.799 120.717 120.400 -0.803 0.000 2.484 195 K HA 0.121 4.467 4.320 0.044 0.000 0.280 195 K C 0.526 176.991 176.600 -0.225 0.000 1.013 195 K CA -0.049 55.956 56.287 -0.470 0.000 1.029 195 K CB 0.459 32.651 32.500 -0.512 0.000 0.902 195 K HN 0.289 nan 8.250 nan 0.000 0.481 196 S N 2.479 118.104 115.700 -0.125 0.000 2.596 196 S HA 0.176 4.673 4.470 0.044 0.000 0.260 196 S C 0.345 174.890 174.600 -0.093 0.000 1.336 196 S CA -0.222 57.913 58.200 -0.108 0.000 0.993 196 S CB 1.114 64.243 63.200 -0.119 0.000 0.923 196 S HN 0.748 nan 8.310 nan 0.000 0.567 197 T N -2.366 112.137 114.554 -0.086 0.000 2.718 197 T HA 0.508 4.884 4.350 0.044 0.000 0.267 197 T C 1.248 175.907 174.700 -0.069 0.000 0.957 197 T CA -0.144 61.917 62.100 -0.065 0.000 1.025 197 T CB 0.583 69.421 68.868 -0.050 0.000 1.355 197 T HN 0.912 nan 8.240 nan 0.000 0.572 198 S N -0.010 115.657 115.700 -0.055 0.000 2.481 198 S HA -0.029 4.467 4.470 0.044 0.000 0.231 198 S C 1.764 176.334 174.600 -0.050 0.000 0.996 198 S CA 1.043 59.209 58.200 -0.056 0.000 0.942 198 S CB -0.794 62.379 63.200 -0.045 0.000 0.768 198 S HN 0.979 nan 8.310 nan 0.000 0.520 199 S N -1.291 114.383 115.700 -0.043 0.000 2.593 199 S HA 0.306 4.802 4.470 0.044 0.000 0.235 199 S C 0.389 174.972 174.600 -0.029 0.000 1.059 199 S CA -0.061 58.124 58.200 -0.025 0.000 0.953 199 S CB -0.289 62.904 63.200 -0.012 0.000 0.897 199 S HN 0.514 nan 8.310 nan 0.000 0.507 200 C N 1.735 120.999 119.300 -0.060 0.000 2.281 200 C HA 0.659 5.145 4.460 0.044 0.000 0.325 200 C C 1.477 176.372 174.990 -0.159 0.000 1.282 200 C CA -0.956 58.011 59.018 -0.085 0.000 1.640 200 C CB -0.405 27.300 27.740 -0.058 0.000 2.288 200 C HN 0.713 nan 8.230 nan 0.000 0.507 201 I N 3.906 124.307 120.570 -0.282 0.000 3.035 201 I HA 0.176 4.373 4.170 0.044 0.000 0.271 201 I C 0.724 176.713 176.117 -0.214 0.000 1.190 201 I CA 0.882 61.952 61.300 -0.384 0.000 1.472 201 I CB 0.194 37.700 38.000 -0.824 0.000 1.116 201 I HN 0.715 nan 8.210 nan 0.000 0.443 202 S N -2.055 113.561 115.700 -0.140 0.000 2.586 202 S HA 0.172 4.669 4.470 0.044 0.000 0.277 202 S C 0.344 174.943 174.600 -0.002 0.000 1.131 202 S CA -0.338 57.860 58.200 -0.004 0.000 0.848 202 S CB 1.283 64.570 63.200 0.145 0.000 1.091 202 S HN 0.086 nan 8.310 nan 0.000 0.453 203 T N 2.293 116.857 114.554 0.016 0.000 3.043 203 T HA 0.182 4.558 4.350 0.044 0.000 0.263 203 T C 0.643 175.367 174.700 0.041 0.000 1.094 203 T CA 0.852 62.975 62.100 0.038 0.000 1.127 203 T CB -0.479 68.445 68.868 0.092 0.000 0.905 203 T HN 0.581 nan 8.240 nan 0.000 0.490 204 N N 0.257 118.978 118.700 0.034 0.000 2.750 204 N HA 0.431 5.198 4.740 0.044 0.000 0.253 204 N C 0.921 176.464 175.510 0.056 0.000 1.408 204 N CA -0.171 52.899 53.050 0.034 0.000 0.780 204 N CB 0.453 38.940 38.487 -0.000 0.000 1.191 204 N HN 0.092 nan 8.380 nan 0.000 0.511 205 A N 1.871 124.747 122.820 0.094 0.000 2.032 205 A HA -0.096 4.251 4.320 0.044 0.000 0.221 205 A C 1.467 179.061 177.584 0.017 0.000 1.165 205 A CA 1.021 53.145 52.037 0.146 0.000 0.645 205 A CB -0.221 18.934 19.000 0.259 0.000 0.807 205 A HN 0.641 nan 8.150 nan 0.000 0.453 206 L N -0.970 120.272 121.223 0.032 0.000 2.628 206 L HA 0.243 4.610 4.340 0.044 0.000 0.229 206 L C 0.181 177.052 176.870 0.002 0.000 1.137 206 L CA -0.377 54.468 54.840 0.008 0.000 0.909 206 L CB 0.038 42.118 42.059 0.036 0.000 1.137 206 L HN 0.303 nan 8.230 nan 0.000 0.470 207 L N 3.425 124.652 121.223 0.008 0.000 2.268 207 L HA 0.442 4.809 4.340 0.044 0.000 0.289 207 L C -2.115 174.805 176.870 0.083 0.000 1.064 207 L CA -1.928 52.934 54.840 0.036 0.000 0.824 207 L CB 0.349 42.416 42.059 0.012 0.000 1.202 207 L HN -0.197 nan 8.230 nan 0.000 0.433 208 P HA 0.043 nan 4.420 nan 0.000 0.274 208 P C -0.949 176.481 177.300 0.217 0.000 1.246 208 P CA -0.371 62.800 63.100 0.117 0.000 0.795 208 P CB 0.752 32.502 31.700 0.082 0.000 1.006 209 D N 1.799 122.341 120.400 0.235 0.000 2.312 209 D HA 0.067 4.733 4.640 0.044 0.000 0.252 209 D C -1.275 175.134 176.300 0.182 0.000 1.150 209 D CA -2.047 52.114 54.000 0.269 0.000 0.870 209 D CB 1.218 42.317 40.800 0.498 0.000 1.153 209 D HN 0.158 nan 8.370 nan 0.000 0.457 210 P HA -0.195 nan 4.420 nan 0.000 0.217 210 P C 1.382 178.662 177.300 -0.035 0.000 1.150 210 P CA 0.973 64.096 63.100 0.038 0.000 0.832 210 P CB 0.026 31.736 31.700 0.016 0.000 0.787 211 Y N 1.480 121.602 120.300 -0.297 0.000 2.184 211 Y HA -0.109 4.466 4.550 0.042 0.000 0.290 211 Y C 2.748 178.568 175.900 -0.134 0.000 1.129 211 Y CA 1.866 59.742 58.100 -0.373 0.000 1.144 211 Y CB -0.539 37.393 38.460 -0.879 0.000 0.995 211 Y HN -0.098 nan 8.280 nan 0.000 0.513 212 E N -0.093 120.178 120.200 0.118 0.000 2.077 212 E HA -0.217 4.159 4.350 0.044 0.000 0.193 212 E C 2.229 178.801 176.600 -0.047 0.000 0.989 212 E CA 1.649 58.051 56.400 0.003 0.000 0.800 212 E CB -0.262 29.522 29.700 0.140 0.000 0.746 212 E HN 0.588 nan 8.360 nan 0.000 0.452 213 S N 0.228 115.931 115.700 0.006 0.000 2.419 213 S HA -0.168 4.328 4.470 0.044 0.000 0.235 213 S C 1.512 176.094 174.600 -0.030 0.000 1.019 213 S CA 1.261 59.465 58.200 0.007 0.000 0.982 213 S CB -0.236 62.985 63.200 0.036 0.000 0.789 213 S HN 0.330 nan 8.310 nan 0.000 0.490 214 E N 0.372 120.515 120.200 -0.095 0.000 2.479 214 E HA 0.159 4.535 4.350 0.044 0.000 0.193 214 E C 1.819 178.342 176.600 -0.129 0.000 1.049 214 E CA 0.022 56.357 56.400 -0.108 0.000 0.870 214 E CB 0.152 29.769 29.700 -0.139 0.000 0.944 214 E HN 0.584 nan 8.360 nan 0.000 0.492 215 R N 0.106 120.512 120.500 -0.156 0.000 2.369 215 R HA 0.124 4.491 4.340 0.044 0.000 0.210 215 R C 0.558 176.834 176.300 -0.041 0.000 0.881 215 R CA 0.204 56.220 56.100 -0.140 0.000 1.031 215 R CB 1.324 31.457 30.300 -0.278 0.000 1.184 215 R HN -0.029 nan 8.270 nan 0.000 0.581 216 V N -1.938 117.971 119.914 -0.007 0.000 3.159 216 V HA 0.686 4.833 4.120 0.044 0.000 0.308 216 V C -1.430 174.754 176.094 0.151 0.000 1.190 216 V CA -1.299 61.021 62.300 0.034 0.000 1.037 216 V CB 1.778 33.562 31.823 -0.064 0.000 1.060 216 V HN 0.219 nan 8.190 nan 0.000 0.437 217 Y N -0.014 120.306 120.300 0.033 0.000 2.597 217 Y HA 0.908 5.484 4.550 0.044 0.000 0.340 217 Y C -1.249 174.710 175.900 0.099 0.000 1.097 217 Y CA -1.453 56.668 58.100 0.035 0.000 1.037 217 Y CB 1.577 40.042 38.460 0.009 0.000 1.305 217 Y HN 0.552 nan 8.280 nan 0.000 0.463 218 V N 2.307 122.319 119.914 0.163 0.000 2.532 218 V HA 0.941 5.088 4.120 0.044 0.000 0.295 218 V C 0.028 176.220 176.094 0.164 0.000 1.041 218 V CA 0.165 62.530 62.300 0.109 0.000 0.926 218 V CB 0.692 32.551 31.823 0.059 0.000 0.992 218 V HN 1.205 nan 8.190 nan 0.000 0.457 219 A N 2.960 125.869 122.820 0.148 0.000 2.557 219 A HA 0.636 4.983 4.320 0.044 0.000 0.292 219 A C -0.640 177.014 177.584 0.117 0.000 1.139 219 A CA -0.681 51.381 52.037 0.042 0.000 0.665 219 A CB 0.951 19.820 19.000 -0.218 0.000 1.285 219 A HN 0.754 nan 8.150 nan 0.000 0.433 220 E N 0.804 121.028 120.200 0.041 0.000 2.415 220 E HA 0.294 4.671 4.350 0.044 0.000 0.263 220 E C 0.348 177.068 176.600 0.201 0.000 0.995 220 E CA 0.246 56.695 56.400 0.081 0.000 0.915 220 E CB 0.460 30.179 29.700 0.031 0.000 0.951 220 E HN 0.654 nan 8.360 nan 0.000 0.449 221 S N 3.563 119.372 115.700 0.182 0.000 2.579 221 S HA 0.042 4.538 4.470 0.044 0.000 0.275 221 S C 1.178 175.871 174.600 0.155 0.000 1.345 221 S CA -0.441 57.868 58.200 0.183 0.000 1.031 221 S CB 0.485 63.689 63.200 0.007 0.000 0.892 221 S HN 0.627 nan 8.310 nan 0.000 0.529 222 L N 3.269 124.583 121.223 0.152 0.000 2.554 222 L HA 0.241 4.607 4.340 0.044 0.000 0.226 222 L C 0.225 177.111 176.870 0.026 0.000 1.137 222 L CA 0.274 55.173 54.840 0.098 0.000 0.863 222 L CB -0.254 41.868 42.059 0.105 0.000 0.985 222 L HN 0.584 nan 8.230 nan 0.000 0.451 223 I N 0.055 120.618 120.570 -0.010 0.000 2.337 223 I HA 0.032 4.229 4.170 0.044 0.000 0.291 223 I C 0.590 176.694 176.117 -0.021 0.000 1.046 223 I CA -0.162 61.118 61.300 -0.033 0.000 1.324 223 I CB 0.951 38.903 38.000 -0.080 0.000 1.409 223 I HN -0.023 nan 8.210 nan 0.000 0.494 224 S N 4.352 120.049 115.700 -0.005 0.000 2.563 224 S HA -0.069 4.428 4.470 0.044 0.000 0.294 224 S C 0.990 175.583 174.600 -0.012 0.000 1.279 224 S CA 0.060 58.260 58.200 0.000 0.000 1.069 224 S CB 0.310 63.517 63.200 0.012 0.000 0.828 224 S HN 0.834 nan 8.310 nan 0.000 0.497 225 S N 0.693 116.385 115.700 -0.013 0.000 3.521 225 S HA -0.263 4.233 4.470 0.044 0.000 0.328 225 S C 0.818 175.376 174.600 -0.070 0.000 1.165 225 S CA 0.655 58.841 58.200 -0.024 0.000 0.941 225 S CB -1.510 61.686 63.200 -0.006 0.000 0.951 225 S HN 1.059 nan 8.310 nan 0.000 0.539 226 A N -0.082 122.687 122.820 -0.086 0.000 2.423 226 A HA 0.618 4.965 4.320 0.044 0.000 0.246 226 A C 1.608 179.121 177.584 -0.118 0.000 1.278 226 A CA 0.941 52.884 52.037 -0.157 0.000 0.903 226 A CB -0.484 18.415 19.000 -0.168 0.000 0.997 226 A HN 2.003 nan 8.150 nan 0.000 0.510 227 G N 0.217 108.980 108.800 -0.062 0.000 2.550 227 G HA2 -0.266 3.721 3.960 0.044 0.000 0.277 227 G HA3 -0.266 3.721 3.960 0.044 0.000 0.277 227 G C -0.128 174.770 174.900 -0.004 0.000 1.190 227 G CA 0.280 45.362 45.100 -0.029 0.000 0.971 227 G HN 0.590 nan 8.290 nan 0.000 0.559 228 E N 0.432 120.635 120.200 0.005 0.000 2.314 228 E HA 0.540 4.917 4.350 0.044 0.000 0.262 228 E C 0.553 177.161 176.600 0.014 0.000 1.093 228 E CA -0.004 56.418 56.400 0.037 0.000 0.908 228 E CB 1.270 30.993 29.700 0.038 0.000 1.091 228 E HN 0.937 nan 8.360 nan 0.000 0.425 229 G N 0.237 109.079 108.800 0.069 0.000 2.725 229 G HA2 0.512 4.498 3.960 0.044 0.000 0.288 229 G HA3 0.512 4.498 3.960 0.044 0.000 0.288 229 G C -1.850 172.993 174.900 -0.095 0.000 1.399 229 G CA -0.654 44.402 45.100 -0.074 0.000 0.859 229 G HN 0.274 nan 8.290 nan 0.000 0.479 230 L N -0.053 120.969 121.223 -0.336 0.000 2.322 230 L HA 0.832 5.198 4.340 0.044 0.000 0.281 230 L C -1.480 175.037 176.870 -0.587 0.000 1.014 230 L CA -0.822 53.838 54.840 -0.300 0.000 0.815 230 L CB 0.948 42.863 42.059 -0.240 0.000 1.247 230 L HN 0.336 nan 8.230 nan 0.000 0.421 231 F N 2.029 121.669 119.950 -0.517 0.000 2.546 231 F HA 0.533 5.086 4.527 0.043 0.000 0.320 231 F C 0.502 176.028 175.800 -0.457 0.000 1.076 231 F CA -0.597 57.044 58.000 -0.597 0.000 0.928 231 F CB 2.115 40.485 39.000 -1.049 0.000 1.189 231 F HN 0.413 nan 8.300 nan 0.000 0.465 232 S N 0.936 116.609 115.700 -0.045 0.000 2.565 232 S HA 0.265 4.762 4.470 0.044 0.000 0.274 232 S C 0.757 175.481 174.600 0.207 0.000 1.309 232 S CA -0.438 57.782 58.200 0.035 0.000 1.043 232 S CB 0.764 63.970 63.200 0.010 0.000 0.939 232 S HN 0.728 nan 8.310 nan 0.000 0.504 233 K N 1.710 122.223 120.400 0.189 0.000 2.379 233 K HA 0.175 4.522 4.320 0.044 0.000 0.194 233 K C 0.138 176.786 176.600 0.080 0.000 1.031 233 K CA 0.290 56.692 56.287 0.191 0.000 1.037 233 K CB 0.433 33.003 32.500 0.118 0.000 0.824 233 K HN 0.603 nan 8.250 nan 0.000 0.516 234 V N -3.376 116.567 119.914 0.048 0.000 3.159 234 V HA 0.710 4.857 4.120 0.044 0.000 0.308 234 V C -1.134 174.970 176.094 0.016 0.000 1.190 234 V CA -1.571 60.740 62.300 0.019 0.000 1.037 234 V CB 1.625 33.442 31.823 -0.010 0.000 1.060 234 V HN -0.073 nan 8.190 nan 0.000 0.437 235 A N 2.040 124.868 122.820 0.013 0.000 2.362 235 A HA 0.827 5.173 4.320 0.044 0.000 0.276 235 A C -0.008 177.580 177.584 0.008 0.000 1.153 235 A CA 0.153 52.197 52.037 0.012 0.000 0.813 235 A CB 0.300 19.307 19.000 0.012 0.000 1.081 235 A HN 2.246 nan 8.150 nan 0.000 0.507 236 V N 0.409 120.328 119.914 0.007 0.000 3.130 236 V HA 0.984 5.130 4.120 0.044 0.000 0.310 236 V C 0.427 176.530 176.094 0.015 0.000 1.158 236 V CA -0.172 62.135 62.300 0.012 0.000 1.029 236 V CB 1.255 33.084 31.823 0.010 0.000 1.057 236 V HN 1.205 nan 8.190 nan 0.000 0.436 237 G N 0.384 109.198 108.800 0.023 0.000 2.532 237 G HA2 0.690 4.676 3.960 0.044 0.000 0.291 237 G HA3 0.690 4.676 3.960 0.044 0.000 0.291 237 G C -2.883 172.033 174.900 0.027 0.000 1.349 237 G CA -1.736 43.378 45.100 0.023 0.000 1.038 237 G HN 0.706 nan 8.290 nan 0.000 0.518 238 P HA 0.106 nan 4.420 nan 0.000 0.270 238 P C 0.133 177.460 177.300 0.044 0.000 1.223 238 P CA 0.259 63.376 63.100 0.028 0.000 0.785 238 P CB 0.409 32.124 31.700 0.024 0.000 0.923 239 N N -1.304 117.426 118.700 0.049 0.000 2.747 239 N HA -0.150 4.616 4.740 0.044 0.000 0.249 239 N C -1.132 174.436 175.510 0.098 0.000 1.107 239 N CA 0.989 54.083 53.050 0.073 0.000 0.707 239 N CB -1.590 36.941 38.487 0.072 0.000 1.054 239 N HN 0.298 nan 8.380 nan 0.000 0.555 240 T N 0.128 114.734 114.554 0.087 0.000 2.767 240 T HA 0.435 4.811 4.350 0.044 0.000 0.284 240 T C 0.294 175.069 174.700 0.125 0.000 0.973 240 T CA -0.543 61.626 62.100 0.115 0.000 0.996 240 T CB 1.614 70.531 68.868 0.082 0.000 0.927 240 T HN 0.065 nan 8.240 nan 0.000 0.456 241 V N 5.591 125.624 119.914 0.200 0.000 2.521 241 V HA 0.106 4.253 4.120 0.044 0.000 0.286 241 V C 0.783 176.966 176.094 0.148 0.000 1.034 241 V CA 0.124 62.527 62.300 0.171 0.000 1.045 241 V CB 0.754 32.715 31.823 0.231 0.000 0.974 241 V HN 0.887 nan 8.190 nan 0.000 0.480 242 M N 2.558 122.146 119.600 -0.020 0.000 2.669 242 M HA 0.247 4.754 4.480 0.044 0.000 0.248 242 M C 0.673 176.838 176.300 -0.225 0.000 1.382 242 M CA 0.631 55.874 55.300 -0.096 0.000 1.158 242 M CB 0.612 33.158 32.600 -0.089 0.000 1.371 242 M HN 0.649 nan 8.290 nan 0.000 0.540 243 S N -0.737 114.764 115.700 -0.331 0.000 2.607 243 S HA 0.747 5.243 4.470 0.044 0.000 0.273 243 S C -1.861 172.416 174.600 -0.539 0.000 1.148 243 S CA -0.608 57.350 58.200 -0.404 0.000 0.833 243 S CB 1.292 64.391 63.200 -0.169 0.000 1.130 243 S HN 0.097 nan 8.310 nan 0.000 0.470 244 F N 1.656 121.629 119.950 0.039 0.000 2.508 244 F HA 0.465 5.018 4.527 0.042 0.000 0.325 244 F C -0.669 175.137 175.800 0.009 0.000 1.090 244 F CA -0.738 57.266 58.000 0.007 0.000 0.945 244 F CB 1.503 40.495 39.000 -0.012 0.000 1.156 244 F HN 0.613 nan 8.300 nan 0.000 0.463 245 Y N 3.092 123.471 120.300 0.132 0.000 2.944 245 Y HA 0.282 4.859 4.550 0.044 0.000 0.335 245 Y C -0.282 175.558 175.900 -0.100 0.000 1.075 245 Y CA -0.768 57.351 58.100 0.031 0.000 1.240 245 Y CB 0.100 38.566 38.460 0.010 0.000 1.167 245 Y HN 0.653 nan 8.280 nan 0.000 0.555 246 N N 2.236 120.869 118.700 -0.111 0.000 2.482 246 N HA 0.802 5.569 4.740 0.044 0.000 0.279 246 N C -0.315 175.067 175.510 -0.213 0.000 1.182 246 N CA 0.332 53.196 53.050 -0.309 0.000 0.969 246 N CB 1.662 39.559 38.487 -0.982 0.000 1.201 246 N HN 0.695 nan 8.380 nan 0.000 0.523 247 G N -0.933 107.726 108.800 -0.236 0.000 2.320 247 G HA2 0.302 4.288 3.960 0.044 0.000 0.296 247 G HA3 0.302 4.288 3.960 0.044 0.000 0.296 247 G C -1.128 173.638 174.900 -0.224 0.000 1.306 247 G CA -0.281 44.648 45.100 -0.285 0.000 0.836 247 G HN 0.800 nan 8.290 nan 0.000 0.517 248 V N -1.642 118.140 119.914 -0.219 0.000 3.051 248 V HA 0.729 4.875 4.120 0.044 0.000 0.306 248 V C 0.210 176.230 176.094 -0.124 0.000 1.083 248 V CA -0.638 61.566 62.300 -0.160 0.000 1.104 248 V CB 0.869 32.612 31.823 -0.133 0.000 1.027 248 V HN 0.749 nan 8.190 nan 0.000 0.483 249 R N 3.753 124.191 120.500 -0.103 0.000 2.265 249 R HA 0.778 5.144 4.340 0.044 0.000 0.328 249 R C -0.292 175.952 176.300 -0.093 0.000 0.969 249 R CA -0.351 55.692 56.100 -0.096 0.000 0.832 249 R CB 1.328 31.585 30.300 -0.073 0.000 1.139 249 R HN 0.927 nan 8.270 nan 0.000 0.457 250 I N -2.020 118.480 120.570 -0.116 0.000 3.145 250 I HA 0.598 4.794 4.170 0.044 0.000 0.313 250 I C 0.174 176.205 176.117 -0.144 0.000 1.122 250 I CA -1.137 60.096 61.300 -0.112 0.000 0.987 250 I CB 2.293 40.227 38.000 -0.110 0.000 1.236 250 I HN 0.449 nan 8.210 nan 0.000 0.453 251 T N -1.990 112.497 114.554 -0.112 0.000 2.849 251 T HA 0.284 4.660 4.350 0.044 0.000 0.284 251 T C 0.877 175.494 174.700 -0.139 0.000 1.004 251 T CA -0.187 61.852 62.100 -0.100 0.000 1.021 251 T CB 0.689 69.537 68.868 -0.034 0.000 1.013 251 T HN 0.639 nan 8.240 nan 0.000 0.527 252 H N -0.093 118.941 119.070 -0.059 0.000 2.423 252 H HA -0.053 4.529 4.556 0.044 0.000 0.297 252 H C 2.218 177.499 175.328 -0.078 0.000 1.075 252 H CA 1.835 57.841 56.048 -0.071 0.000 1.342 252 H CB 0.158 29.886 29.762 -0.057 0.000 1.395 252 H HN 0.799 nan 8.280 nan 0.000 0.530 253 Q N 0.935 120.765 119.800 0.051 0.000 2.079 253 Q HA -0.151 4.215 4.340 0.044 0.000 0.200 253 Q C 2.228 178.205 176.000 -0.040 0.000 0.974 253 Q CA 1.344 57.146 55.803 -0.001 0.000 0.840 253 Q CB 0.166 28.902 28.738 -0.004 0.000 0.898 253 Q HN 0.485 nan 8.270 nan 0.000 0.430 254 E N -0.681 119.488 120.200 -0.052 0.000 2.051 254 E HA -0.182 4.195 4.350 0.044 0.000 0.192 254 E C 1.954 178.495 176.600 -0.099 0.000 0.991 254 E CA 1.484 57.842 56.400 -0.070 0.000 0.799 254 E CB 0.132 29.789 29.700 -0.071 0.000 0.748 254 E HN 0.262 nan 8.360 nan 0.000 0.449 255 V N 1.826 121.668 119.914 -0.120 0.000 2.307 255 V HA -0.226 3.920 4.120 0.044 0.000 0.245 255 V C 1.711 177.682 176.094 -0.205 0.000 1.045 255 V CA 2.103 64.303 62.300 -0.166 0.000 1.024 255 V CB -0.460 31.252 31.823 -0.185 0.000 0.651 255 V HN 0.266 nan 8.190 nan 0.000 0.449 256 D N -0.075 120.231 120.400 -0.157 0.000 2.310 256 D HA -0.063 4.604 4.640 0.044 0.000 0.212 256 D C 2.039 178.241 176.300 -0.164 0.000 0.965 256 D CA 1.023 54.916 54.000 -0.178 0.000 0.879 256 D CB -0.014 40.728 40.800 -0.096 0.000 0.921 256 D HN 0.386 nan 8.370 nan 0.000 0.510 257 S N -0.197 115.426 115.700 -0.128 0.000 2.556 257 S HA 0.075 4.571 4.470 0.044 0.000 0.216 257 S C 0.807 175.342 174.600 -0.108 0.000 0.970 257 S CA -0.381 57.758 58.200 -0.101 0.000 0.912 257 S CB 0.556 63.714 63.200 -0.069 0.000 0.790 257 S HN 0.348 nan 8.310 nan 0.000 0.504 258 R N 0.682 121.095 120.500 -0.146 0.000 2.892 258 R HA 0.480 4.846 4.340 0.044 0.000 0.265 258 R C -1.152 175.050 176.300 -0.163 0.000 1.025 258 R CA -0.893 55.131 56.100 -0.126 0.000 0.982 258 R CB 0.587 30.823 30.300 -0.107 0.000 1.185 258 R HN -0.073 nan 8.270 nan 0.000 0.484 259 D N 0.282 120.626 120.400 -0.092 0.000 2.443 259 D HA -0.088 4.578 4.640 0.044 0.000 0.239 259 D C 0.279 176.557 176.300 -0.037 0.000 1.136 259 D CA 0.134 54.106 54.000 -0.045 0.000 0.879 259 D CB 0.474 41.285 40.800 0.018 0.000 1.195 259 D HN 0.563 nan 8.370 nan 0.000 0.443 260 W N 2.428 123.703 121.300 -0.041 0.000 2.341 260 W HA -0.209 4.477 4.660 0.044 0.000 0.283 260 W C 2.458 178.975 176.519 -0.003 0.000 1.215 260 W CA 0.930 58.246 57.345 -0.048 0.000 1.211 260 W CB -0.052 29.365 29.460 -0.072 0.000 1.131 260 W HN 0.633 nan 8.180 nan 0.000 0.552 261 A N -0.422 122.543 122.820 0.243 0.000 2.076 261 A HA -0.164 4.182 4.320 0.044 0.000 0.220 261 A C 1.748 179.408 177.584 0.126 0.000 1.160 261 A CA 1.331 53.471 52.037 0.172 0.000 0.653 261 A CB -0.707 18.361 19.000 0.113 0.000 0.801 261 A HN 0.375 nan 8.150 nan 0.000 0.455 262 L N -0.946 120.326 121.223 0.082 0.000 2.640 262 L HA 0.148 4.514 4.340 0.044 0.000 0.230 262 L C 0.374 177.261 176.870 0.028 0.000 1.123 262 L CA -0.102 54.758 54.840 0.035 0.000 0.900 262 L CB 0.032 42.084 42.059 -0.011 0.000 1.146 262 L HN 0.202 nan 8.230 nan 0.000 0.484 263 N N 0.334 119.078 118.700 0.073 0.000 2.389 263 N HA 0.135 4.901 4.740 0.044 0.000 0.260 263 N C 1.442 177.109 175.510 0.262 0.000 1.191 263 N CA 0.222 53.308 53.050 0.059 0.000 0.885 263 N CB 1.080 39.439 38.487 -0.214 0.000 1.162 263 N HN 0.140 nan 8.380 nan 0.000 0.512 264 G N 0.767 109.721 108.800 0.257 0.000 2.448 264 G HA2 -0.166 3.821 3.960 0.044 0.000 0.218 264 G HA3 -0.166 3.821 3.960 0.044 0.000 0.218 264 G C 1.181 176.231 174.900 0.251 0.000 1.135 264 G CA 0.416 45.706 45.100 0.317 0.000 0.784 264 G HN 0.227 nan 8.290 nan 0.000 0.543 265 N N 0.447 119.244 118.700 0.162 0.000 2.204 265 N HA 0.091 4.858 4.740 0.044 0.000 0.219 265 N C 0.301 175.886 175.510 0.126 0.000 1.151 265 N CA 0.122 53.266 53.050 0.157 0.000 0.867 265 N CB 0.688 39.239 38.487 0.107 0.000 1.043 265 N HN 0.306 nan 8.380 nan 0.000 0.516 266 T N -0.278 114.310 114.554 0.056 0.000 2.884 266 T HA 0.448 4.824 4.350 0.044 0.000 0.298 266 T C -0.027 174.590 174.700 -0.137 0.000 0.998 266 T CA -0.527 61.546 62.100 -0.045 0.000 1.124 266 T CB 1.450 70.273 68.868 -0.074 0.000 0.931 266 T HN -0.005 nan 8.240 nan 0.000 0.531 267 L N 2.434 123.484 121.223 -0.288 0.000 2.439 267 L HA 0.552 4.918 4.340 0.044 0.000 0.270 267 L C -0.316 176.355 176.870 -0.332 0.000 0.972 267 L CA -0.432 54.128 54.840 -0.468 0.000 0.836 267 L CB 2.281 43.702 42.059 -1.063 0.000 1.255 267 L HN 0.793 nan 8.230 nan 0.000 0.404 268 S N 4.399 119.982 115.700 -0.196 0.000 2.516 268 S HA 0.188 4.685 4.470 0.044 0.000 0.282 268 S C 0.777 175.316 174.600 -0.102 0.000 1.286 268 S CA -0.268 57.883 58.200 -0.082 0.000 1.066 268 S CB 0.951 64.227 63.200 0.125 0.000 0.884 268 S HN 0.718 nan 8.310 nan 0.000 0.491 269 L N 3.234 124.409 121.223 -0.079 0.000 2.221 269 L HA 0.251 4.618 4.340 0.044 0.000 0.202 269 L C 0.321 177.205 176.870 0.023 0.000 1.074 269 L CA 1.611 56.423 54.840 -0.046 0.000 0.795 269 L CB -0.190 41.840 42.059 -0.048 0.000 0.960 269 L HN 0.849 nan 8.230 nan 0.000 0.458 270 D N -3.850 116.595 120.400 0.074 0.000 3.145 270 D HA 0.250 4.917 4.640 0.044 0.000 0.345 270 D C 0.787 177.191 176.300 0.174 0.000 1.391 270 D CA 0.167 54.224 54.000 0.095 0.000 0.930 270 D CB -0.010 40.829 40.800 0.064 0.000 1.451 270 D HN -0.218 nan 8.370 nan 0.000 0.555 271 E N -0.421 119.831 120.200 0.087 0.000 2.268 271 E HA -0.050 4.326 4.350 0.044 0.000 0.195 271 E C 1.326 177.992 176.600 0.110 0.000 0.995 271 E CA 1.772 58.187 56.400 0.025 0.000 0.836 271 E CB -0.868 28.825 29.700 -0.011 0.000 0.763 271 E HN 0.637 nan 8.360 nan 0.000 0.491 272 E N -1.624 118.670 120.200 0.157 0.000 2.514 272 E HA 0.147 4.524 4.350 0.044 0.000 0.215 272 E C 0.126 176.790 176.600 0.106 0.000 0.946 272 E CA 0.180 56.671 56.400 0.152 0.000 1.038 272 E CB 0.862 30.602 29.700 0.068 0.000 1.069 272 E HN 0.160 nan 8.360 nan 0.000 0.503 273 T N 0.997 115.582 114.554 0.051 0.000 2.893 273 T HA 0.477 4.854 4.350 0.044 0.000 0.293 273 T C -1.040 173.503 174.700 -0.261 0.000 1.027 273 T CA -0.577 61.461 62.100 -0.104 0.000 0.988 273 T CB 2.443 71.280 68.868 -0.052 0.000 1.043 273 T HN -0.050 nan 8.240 nan 0.000 0.461 274 V N 3.644 123.348 119.914 -0.351 0.000 2.540 274 V HA 0.537 4.684 4.120 0.044 0.000 0.302 274 V C -0.306 175.654 176.094 -0.223 0.000 1.035 274 V CA -0.870 61.213 62.300 -0.361 0.000 0.873 274 V CB 1.753 33.305 31.823 -0.452 0.000 0.992 274 V HN 0.784 nan 8.190 nan 0.000 0.428 275 I N 3.731 124.179 120.570 -0.203 0.000 2.385 275 I HA 0.496 4.692 4.170 0.044 0.000 0.294 275 I C -0.562 175.491 176.117 -0.106 0.000 0.988 275 I CA 0.025 61.239 61.300 -0.144 0.000 1.265 275 I CB 1.631 39.555 38.000 -0.127 0.000 1.388 275 I HN 0.628 nan 8.210 nan 0.000 0.480 276 D N 4.369 124.719 120.400 -0.084 0.000 2.645 276 D HA 0.490 5.157 4.640 0.044 0.000 0.228 276 D C -1.289 174.944 176.300 -0.113 0.000 1.148 276 D CA -0.329 53.634 54.000 -0.061 0.000 0.860 276 D CB 2.544 43.296 40.800 -0.081 0.000 1.548 276 D HN 0.103 nan 8.370 nan 0.000 0.460 277 V N 4.168 124.009 119.914 -0.123 0.000 2.313 277 V HA 0.373 4.519 4.120 0.044 0.000 0.262 277 V C -2.100 173.916 176.094 -0.131 0.000 1.011 277 V CA -1.113 61.029 62.300 -0.262 0.000 0.858 277 V CB 0.761 32.265 31.823 -0.531 0.000 1.104 277 V HN 0.465 nan 8.190 nan 0.000 0.456 278 P HA 0.214 nan 4.420 nan 0.000 0.274 278 P C -0.079 177.197 177.300 -0.041 0.000 1.246 278 P CA -0.251 62.833 63.100 -0.026 0.000 0.795 278 P CB 1.135 32.829 31.700 -0.011 0.000 1.006 279 E N 1.871 122.031 120.200 -0.067 0.000 2.437 279 E HA 0.001 4.377 4.350 0.044 0.000 0.263 279 E C -1.381 175.083 176.600 -0.228 0.000 1.030 279 E CA -0.768 55.574 56.400 -0.097 0.000 0.934 279 E CB 0.143 29.818 29.700 -0.042 0.000 0.943 279 E HN 0.412 nan 8.360 nan 0.000 0.444 280 P HA 0.067 nan 4.420 nan 0.000 0.263 280 P C 0.315 177.577 177.300 -0.064 0.000 1.448 280 P CA 0.221 63.263 63.100 -0.097 0.000 0.983 280 P CB -0.026 31.630 31.700 -0.074 0.000 1.481 281 Y N 1.606 121.902 120.300 -0.007 0.000 2.639 281 Y HA -0.108 4.469 4.550 0.044 0.000 0.297 281 Y C 2.012 177.878 175.900 -0.056 0.000 1.151 281 Y CA 0.769 58.840 58.100 -0.048 0.000 1.335 281 Y CB -0.939 37.352 38.460 -0.283 0.000 0.994 281 Y HN 0.219 nan 8.280 nan 0.000 0.548 282 N N -1.260 117.433 118.700 -0.012 0.000 2.521 282 N HA -0.090 4.677 4.740 0.044 0.000 0.188 282 N C -0.202 175.260 175.510 -0.080 0.000 1.146 282 N CA 0.156 53.172 53.050 -0.056 0.000 0.893 282 N CB -0.108 38.287 38.487 -0.154 0.000 0.975 282 N HN 0.204 nan 8.380 nan 0.000 0.451 283 H N 0.319 119.485 119.070 0.159 0.000 2.488 283 H HA 0.159 4.741 4.556 0.044 0.000 0.322 283 H C 0.954 176.388 175.328 0.177 0.000 1.078 283 H CA -0.689 55.439 56.048 0.134 0.000 1.260 283 H CB 2.268 32.077 29.762 0.078 0.000 1.425 283 H HN -0.096 nan 8.280 nan 0.000 0.471 284 V N 2.837 122.901 119.914 0.251 0.000 2.720 284 V HA -0.244 3.902 4.120 0.044 0.000 0.256 284 V C 2.191 178.379 176.094 0.156 0.000 1.082 284 V CA 2.178 64.588 62.300 0.183 0.000 1.101 284 V CB -0.557 31.336 31.823 0.116 0.000 0.693 284 V HN 0.748 nan 8.190 nan 0.000 0.479 285 S N -0.825 114.972 115.700 0.161 0.000 2.481 285 S HA -0.054 4.443 4.470 0.044 0.000 0.231 285 S C 1.748 176.426 174.600 0.130 0.000 0.996 285 S CA 0.557 58.823 58.200 0.110 0.000 0.942 285 S CB -0.095 63.144 63.200 0.065 0.000 0.768 285 S HN 0.517 nan 8.310 nan 0.000 0.520 286 K N -0.453 120.070 120.400 0.205 0.000 2.365 286 K HA 0.302 4.649 4.320 0.044 0.000 0.195 286 K C -0.706 176.122 176.600 0.380 0.000 1.079 286 K CA 0.271 56.708 56.287 0.250 0.000 0.979 286 K CB 0.387 33.030 32.500 0.237 0.000 0.929 286 K HN 0.562 nan 8.250 nan 0.000 0.523 287 Y N 0.251 120.671 120.300 0.200 0.000 2.358 287 Y HA 0.162 4.739 4.550 0.045 0.000 0.324 287 Y C -0.372 175.608 175.900 0.134 0.000 1.123 287 Y CA -1.446 56.744 58.100 0.151 0.000 1.067 287 Y CB 1.027 39.570 38.460 0.138 0.000 1.230 287 Y HN 0.123 nan 8.280 nan 0.000 0.429 288 C N 2.790 121.802 119.300 -0.481 0.000 3.596 288 C HA 0.700 5.186 4.460 0.044 0.000 0.268 288 C C 1.680 176.425 174.990 -0.409 0.000 1.912 288 C CA 0.342 59.158 59.018 -0.338 0.000 1.721 288 C CB -0.529 27.158 27.740 -0.089 0.000 3.328 288 C HN 0.958 nan 8.230 nan 0.000 0.500 289 A N 2.075 124.426 122.820 -0.782 0.000 1.972 289 A HA 0.292 4.638 4.320 0.044 0.000 0.219 289 A C 1.247 178.816 177.584 -0.026 0.000 1.169 289 A CA 1.921 53.798 52.037 -0.266 0.000 0.635 289 A CB -0.477 18.455 19.000 -0.114 0.000 0.810 289 A HN 1.322 nan 8.150 nan 0.000 0.446 290 S N -2.902 112.650 115.700 -0.246 0.000 2.588 290 S HA 0.704 5.201 4.470 0.044 0.000 0.275 290 S C -0.390 174.239 174.600 0.048 0.000 1.130 290 S CA -0.639 57.553 58.200 -0.013 0.000 0.855 290 S CB 1.357 64.444 63.200 -0.188 0.000 1.116 290 S HN 0.213 nan 8.310 nan 0.000 0.472 291 L N 0.828 122.049 121.223 -0.004 0.000 3.298 291 L HA 0.384 4.750 4.340 0.044 0.000 0.296 291 L C 2.049 178.724 176.870 -0.325 0.000 1.237 291 L CA -0.092 54.637 54.840 -0.186 0.000 1.038 291 L CB 0.038 42.011 42.059 -0.144 0.000 1.423 291 L HN 0.954 nan 8.230 nan 0.000 0.605 292 G N 0.700 109.385 108.800 -0.191 0.000 2.450 292 G HA2 -0.282 3.705 3.960 0.044 0.000 0.220 292 G HA3 -0.282 3.705 3.960 0.044 0.000 0.220 292 G C 1.345 176.025 174.900 -0.366 0.000 1.130 292 G CA 1.085 46.084 45.100 -0.169 0.000 0.760 292 G HN 0.635 nan 8.290 nan 0.000 0.557 293 H N -0.223 118.405 119.070 -0.737 0.000 2.563 293 H HA 0.188 4.770 4.556 0.044 0.000 0.272 293 H C 1.333 176.578 175.328 -0.140 0.000 1.005 293 H CA 0.866 56.570 56.048 -0.572 0.000 1.171 293 H CB 0.078 29.508 29.762 -0.553 0.000 1.351 293 H HN 0.187 nan 8.280 nan 0.000 0.602 294 K N 0.935 121.042 120.400 -0.488 0.000 2.404 294 K HA 0.286 4.632 4.320 0.044 0.000 0.194 294 K C 0.604 177.129 176.600 -0.125 0.000 1.023 294 K CA 0.274 56.391 56.287 -0.284 0.000 1.094 294 K CB 0.582 32.882 32.500 -0.333 0.000 0.841 294 K HN 0.309 nan 8.250 nan 0.000 0.523 295 A N 2.240 125.028 122.820 -0.054 0.000 2.409 295 A HA 0.227 4.574 4.320 0.044 0.000 0.267 295 A C 0.185 177.837 177.584 0.113 0.000 1.127 295 A CA -0.396 51.628 52.037 -0.022 0.000 0.795 295 A CB 0.169 19.174 19.000 0.010 0.000 1.061 295 A HN 0.114 nan 8.150 nan 0.000 0.502 296 N N 0.455 119.141 118.700 -0.023 0.000 2.408 296 N HA 0.196 4.963 4.740 0.044 0.000 0.260 296 N C -0.212 175.197 175.510 -0.168 0.000 1.242 296 N CA -0.083 52.942 53.050 -0.041 0.000 0.959 296 N CB 0.480 38.862 38.487 -0.175 0.000 1.201 296 N HN 0.864 nan 8.380 nan 0.000 0.511 297 H N -0.967 117.745 119.070 -0.597 0.000 2.511 297 H HA 0.437 5.020 4.556 0.044 0.000 0.346 297 H C -0.722 174.302 175.328 -0.507 0.000 1.128 297 H CA 0.013 55.570 56.048 -0.818 0.000 1.342 297 H CB 0.691 29.724 29.762 -1.215 0.000 1.470 297 H HN 0.321 nan 8.280 nan 0.000 0.546 298 S N 3.653 118.429 115.700 -1.540 0.000 2.533 298 S HA 0.202 4.699 4.470 0.044 0.000 0.271 298 S C -0.338 173.525 174.600 -1.230 0.000 1.143 298 S CA -0.748 56.773 58.200 -1.131 0.000 0.891 298 S CB 0.343 63.214 63.200 -0.549 0.000 1.105 298 S HN 0.626 nan 8.310 nan 0.000 0.468 299 F N 2.171 121.657 119.950 -0.772 0.000 2.780 299 F HA 0.131 4.685 4.527 0.044 0.000 0.299 299 F C 1.825 177.316 175.800 -0.516 0.000 1.146 299 F CA 0.669 58.248 58.000 -0.702 0.000 1.428 299 F CB 0.541 38.741 39.000 -1.333 0.000 1.115 299 F HN 0.673 nan 8.300 nan 0.000 0.583 300 T N -1.010 113.375 114.554 -0.282 0.000 3.514 300 T HA 0.303 4.680 4.350 0.044 0.000 0.259 300 T C -2.495 172.105 174.700 -0.167 0.000 1.466 300 T CA -1.920 60.102 62.100 -0.129 0.000 1.562 300 T CB 0.206 69.050 68.868 -0.039 0.000 0.924 300 T HN -0.194 nan 8.240 nan 0.000 0.678 301 P HA 0.256 nan 4.420 nan 0.000 0.272 301 P C -0.141 177.076 177.300 -0.138 0.000 1.230 301 P CA -0.297 62.679 63.100 -0.208 0.000 0.788 301 P CB 0.909 32.471 31.700 -0.230 0.000 0.949 302 N N -0.350 118.265 118.700 -0.141 0.000 2.205 302 N HA 0.115 4.882 4.740 0.044 0.000 0.201 302 N C -0.239 175.214 175.510 -0.095 0.000 1.128 302 N CA -0.096 52.894 53.050 -0.100 0.000 0.867 302 N CB -0.350 38.080 38.487 -0.095 0.000 0.996 302 N HN 0.223 nan 8.380 nan 0.000 0.503 303 C N 0.275 119.500 119.300 -0.125 0.000 3.154 303 C HA 0.775 5.261 4.460 0.044 0.000 0.312 303 C C -0.347 174.553 174.990 -0.151 0.000 1.349 303 C CA -1.257 57.690 59.018 -0.118 0.000 1.518 303 C CB 1.256 28.914 27.740 -0.137 0.000 1.934 303 C HN 0.439 nan 8.230 nan 0.000 0.462 304 I N -1.510 118.987 120.570 -0.121 0.000 3.074 304 I HA 0.614 4.810 4.170 0.044 0.000 0.310 304 I C -1.561 174.505 176.117 -0.085 0.000 1.153 304 I CA -0.876 60.349 61.300 -0.125 0.000 0.993 304 I CB 1.469 39.464 38.000 -0.009 0.000 1.237 304 I HN 0.622 nan 8.210 nan 0.000 0.443 305 Y N 1.223 121.560 120.300 0.061 0.000 2.304 305 Y HA 0.501 5.077 4.550 0.044 0.000 0.328 305 Y C -0.184 175.764 175.900 0.081 0.000 1.123 305 Y CA -0.045 58.094 58.100 0.064 0.000 1.218 305 Y CB 1.101 39.569 38.460 0.014 0.000 1.207 305 Y HN 0.533 nan 8.280 nan 0.000 0.495 306 D N 1.978 122.547 120.400 0.281 0.000 2.581 306 D HA 0.244 4.911 4.640 0.044 0.000 0.232 306 D C -1.006 175.450 176.300 0.260 0.000 1.143 306 D CA -0.867 53.273 54.000 0.233 0.000 0.881 306 D CB 1.918 42.851 40.800 0.222 0.000 1.500 306 D HN 0.394 nan 8.370 nan 0.000 0.458 307 M N 2.167 121.899 119.600 0.219 0.000 2.248 307 M HA 0.404 4.910 4.480 0.044 0.000 0.337 307 M C -1.425 175.065 176.300 0.317 0.000 1.121 307 M CA 0.230 55.658 55.300 0.214 0.000 1.155 307 M CB 0.009 32.694 32.600 0.141 0.000 1.514 307 M HN 0.325 nan 8.290 nan 0.000 0.452 308 F N 3.588 123.619 119.950 0.135 0.000 2.615 308 F HA 0.583 5.136 4.527 0.043 0.000 0.312 308 F C -1.586 174.236 175.800 0.036 0.000 1.119 308 F CA -0.830 57.254 58.000 0.140 0.000 0.979 308 F CB 1.503 40.674 39.000 0.286 0.000 1.266 308 F HN 0.261 nan 8.300 nan 0.000 0.444 309 V N 5.849 125.442 119.914 -0.534 0.000 2.311 309 V HA 0.260 4.406 4.120 0.044 0.000 0.275 309 V C -0.298 175.494 176.094 -0.503 0.000 1.022 309 V CA -0.502 61.511 62.300 -0.478 0.000 0.830 309 V CB 0.692 31.991 31.823 -0.874 0.000 1.012 309 V HN 0.648 nan 8.190 nan 0.000 0.452 310 H N 8.275 127.241 119.070 -0.173 0.000 2.473 310 H HA 0.337 4.920 4.556 0.045 0.000 0.327 310 H C -1.652 173.439 175.328 -0.395 0.000 1.105 310 H CA -1.919 53.981 56.048 -0.247 0.000 1.280 310 H CB 2.770 32.484 29.762 -0.080 0.000 1.450 310 H HN 0.327 nan 8.280 nan 0.000 0.492 311 P HA -0.128 nan 4.420 nan 0.000 0.220 311 P C 1.320 178.555 177.300 -0.109 0.000 1.148 311 P CA 1.096 63.894 63.100 -0.504 0.000 0.803 311 P CB 0.693 31.899 31.700 -0.823 0.000 0.782 312 R N -0.820 119.636 120.500 -0.074 0.000 2.087 312 R HA 0.123 4.489 4.340 0.044 0.000 0.213 312 R C 2.227 178.363 176.300 -0.272 0.000 1.137 312 R CA 0.522 56.487 56.100 -0.225 0.000 1.022 312 R CB -0.428 29.536 30.300 -0.561 0.000 0.920 312 R HN 0.059 nan 8.270 nan 0.000 0.451 313 F N 0.949 120.892 119.950 -0.012 0.000 2.615 313 F HA 0.276 4.830 4.527 0.045 0.000 0.297 313 F C 1.515 177.287 175.800 -0.046 0.000 1.124 313 F CA 0.270 58.173 58.000 -0.161 0.000 1.451 313 F CB 0.323 39.129 39.000 -0.323 0.000 1.103 313 F HN 0.419 nan 8.300 nan 0.000 0.569 314 G N 0.971 109.928 108.800 0.263 0.000 2.553 314 G HA2 -0.246 3.740 3.960 0.044 0.000 0.242 314 G HA3 -0.246 3.740 3.960 0.044 0.000 0.242 314 G C -2.721 172.287 174.900 0.180 0.000 1.277 314 G CA -0.764 44.515 45.100 0.299 0.000 0.910 314 G HN 0.033 nan 8.290 nan 0.000 0.576 315 P HA 0.458 nan 4.420 nan 0.000 0.276 315 P C 0.218 177.585 177.300 0.112 0.000 1.264 315 P CA 0.716 63.874 63.100 0.097 0.000 0.769 315 P CB 0.141 31.884 31.700 0.071 0.000 0.840 316 I N -0.208 120.458 120.570 0.160 0.000 3.560 316 I HA 0.629 4.825 4.170 0.044 0.000 0.308 316 I C -0.889 175.346 176.117 0.195 0.000 1.202 316 I CA -1.576 59.810 61.300 0.144 0.000 1.023 316 I CB 1.777 39.864 38.000 0.144 0.000 1.347 316 I HN -0.018 nan 8.210 nan 0.000 0.467 317 K N 0.390 120.901 120.400 0.186 0.000 2.340 317 K HA 0.706 5.053 4.320 0.044 0.000 0.244 317 K C -1.205 175.596 176.600 0.334 0.000 0.973 317 K CA -0.668 55.752 56.287 0.221 0.000 0.828 317 K CB 2.353 34.880 32.500 0.044 0.000 1.226 317 K HN 0.892 nan 8.250 nan 0.000 0.437 318 C N -0.685 118.827 119.300 0.353 0.000 2.973 318 C HA 0.706 5.193 4.460 0.044 0.000 0.329 318 C C -0.309 174.837 174.990 0.261 0.000 1.327 318 C CA -1.100 58.087 59.018 0.281 0.000 1.632 318 C CB 0.108 27.954 27.740 0.177 0.000 2.098 318 C HN 0.751 nan 8.230 nan 0.000 0.469 319 I N 1.988 122.635 120.570 0.128 0.000 2.339 319 I HA 0.513 4.709 4.170 0.044 0.000 0.290 319 I C 0.184 176.319 176.117 0.030 0.000 0.994 319 I CA -0.088 61.265 61.300 0.089 0.000 1.191 319 I CB 0.885 38.906 38.000 0.035 0.000 1.343 319 I HN 0.736 nan 8.210 nan 0.000 0.458 320 R N 4.622 125.149 120.500 0.046 0.000 2.599 320 R HA 0.460 4.826 4.340 0.044 0.000 0.295 320 R C -0.376 175.935 176.300 0.018 0.000 0.963 320 R CA -0.487 55.647 56.100 0.057 0.000 0.883 320 R CB 1.823 32.191 30.300 0.113 0.000 1.171 320 R HN 0.744 nan 8.270 nan 0.000 0.450 321 T N 1.160 115.724 114.554 0.016 0.000 2.918 321 T HA 0.157 4.533 4.350 0.044 0.000 0.302 321 T C 1.273 175.977 174.700 0.006 0.000 1.045 321 T CA -0.517 61.580 62.100 -0.006 0.000 1.114 321 T CB 0.762 69.628 68.868 -0.004 0.000 0.965 321 T HN 0.601 nan 8.240 nan 0.000 0.540 322 L N 1.113 122.330 121.223 -0.010 0.000 2.477 322 L HA 0.293 4.660 4.340 0.044 0.000 0.220 322 L C 1.508 178.380 176.870 0.004 0.000 1.106 322 L CA 0.171 55.011 54.840 -0.001 0.000 0.851 322 L CB -0.237 41.813 42.059 -0.014 0.000 0.994 322 L HN 0.805 nan 8.230 nan 0.000 0.462 323 R N -1.219 119.280 120.500 -0.002 0.000 3.014 323 R HA 0.620 4.986 4.340 0.044 0.000 0.262 323 R C -1.045 175.256 176.300 0.001 0.000 1.066 323 R CA -0.525 55.576 56.100 0.002 0.000 0.939 323 R CB 0.777 31.076 30.300 -0.002 0.000 1.372 323 R HN -0.212 nan 8.270 nan 0.000 0.431 324 A N 0.920 123.742 122.820 0.002 0.000 2.462 324 A HA 0.473 4.820 4.320 0.044 0.000 0.243 324 A C -0.280 177.301 177.584 -0.005 0.000 1.076 324 A CA -0.285 51.753 52.037 0.003 0.000 0.773 324 A CB 0.679 19.683 19.000 0.005 0.000 1.010 324 A HN 0.435 nan 8.150 nan 0.000 0.493 325 V N 2.583 122.494 119.914 -0.005 0.000 2.789 325 V HA 0.500 4.647 4.120 0.044 0.000 0.311 325 V C -0.778 175.316 176.094 0.001 0.000 1.073 325 V CA -0.728 61.565 62.300 -0.011 0.000 0.921 325 V CB 2.009 33.817 31.823 -0.025 0.000 1.009 325 V HN 1.031 nan 8.190 nan 0.000 0.426 326 E N 2.797 123.001 120.200 0.008 0.000 2.250 326 E HA 0.614 4.991 4.350 0.044 0.000 0.265 326 E C 0.083 176.706 176.600 0.038 0.000 1.033 326 E CA -0.328 56.084 56.400 0.021 0.000 0.888 326 E CB 1.723 31.437 29.700 0.023 0.000 1.151 326 E HN 0.910 nan 8.360 nan 0.000 0.412 327 A N 1.472 124.319 122.820 0.046 0.000 2.511 327 A HA 0.112 4.458 4.320 0.044 0.000 0.242 327 A C 0.160 177.811 177.584 0.112 0.000 1.069 327 A CA 0.204 52.285 52.037 0.074 0.000 0.763 327 A CB -0.101 18.932 19.000 0.055 0.000 1.001 327 A HN 0.711 nan 8.150 nan 0.000 0.498 328 D N -0.527 119.989 120.400 0.195 0.000 3.077 328 D HA -0.148 4.519 4.640 0.044 0.000 0.212 328 D C 0.217 176.678 176.300 0.267 0.000 1.125 328 D CA 1.682 55.845 54.000 0.273 0.000 0.970 328 D CB -1.132 39.783 40.800 0.192 0.000 1.110 328 D HN 0.923 nan 8.370 nan 0.000 0.419 329 E N 0.977 121.272 120.200 0.157 0.000 2.301 329 E HA 0.239 4.615 4.350 0.044 0.000 0.275 329 E C -0.020 176.565 176.600 -0.025 0.000 1.030 329 E CA -0.416 56.033 56.400 0.082 0.000 0.852 329 E CB 0.978 30.684 29.700 0.011 0.000 1.060 329 E HN 0.140 nan 8.360 nan 0.000 0.401 330 E N 4.009 124.094 120.200 -0.192 0.000 2.316 330 E HA 0.128 4.504 4.350 0.044 0.000 0.275 330 E C -0.819 175.518 176.600 -0.438 0.000 1.029 330 E CA -0.380 55.603 56.400 -0.695 0.000 0.871 330 E CB 0.632 29.852 29.700 -0.800 0.000 1.022 330 E HN 0.447 nan 8.360 nan 0.000 0.418 331 L N 4.592 125.537 121.223 -0.463 0.000 2.276 331 L HA 0.350 4.717 4.340 0.044 0.000 0.286 331 L C 0.235 176.932 176.870 -0.288 0.000 1.061 331 L CA -0.470 54.192 54.840 -0.296 0.000 0.807 331 L CB 1.121 43.037 42.059 -0.239 0.000 1.177 331 L HN 0.651 nan 8.230 nan 0.000 0.429 332 T N 0.374 114.781 114.554 -0.245 0.000 2.906 332 T HA 0.791 5.168 4.350 0.044 0.000 0.295 332 T C -0.468 174.084 174.700 -0.247 0.000 1.061 332 T CA -0.778 61.172 62.100 -0.251 0.000 1.000 332 T CB 2.135 70.827 68.868 -0.294 0.000 1.103 332 T HN 0.384 nan 8.240 nan 0.000 0.486 333 V N -1.395 118.371 119.914 -0.247 0.000 3.007 333 V HA 0.967 5.113 4.120 0.044 0.000 0.311 333 V C -0.038 175.930 176.094 -0.211 0.000 1.120 333 V CA -1.526 60.604 62.300 -0.283 0.000 0.980 333 V CB 1.291 32.789 31.823 -0.541 0.000 1.033 333 V HN 1.427 nan 8.190 nan 0.000 0.429 334 A N 1.970 124.699 122.820 -0.152 0.000 2.347 334 A HA 0.600 4.946 4.320 0.044 0.000 0.287 334 A C 0.262 178.026 177.584 0.301 0.000 1.199 334 A CA -0.368 51.663 52.037 -0.011 0.000 0.851 334 A CB -0.149 18.856 19.000 0.008 0.000 1.118 334 A HN 0.877 nan 8.150 nan 0.000 0.525 335 Y N 2.307 122.765 120.300 0.263 0.000 2.403 335 Y HA 0.034 4.610 4.550 0.044 0.000 0.291 335 Y C 2.115 177.884 175.900 -0.218 0.000 1.143 335 Y CA 0.631 58.673 58.100 -0.096 0.000 1.257 335 Y CB -0.753 37.341 38.460 -0.610 0.000 0.984 335 Y HN 1.067 nan 8.280 nan 0.000 0.550 336 G N -0.307 108.573 108.800 0.134 0.000 2.295 336 G HA2 -0.335 3.652 3.960 0.044 0.000 0.287 336 G HA3 -0.335 3.652 3.960 0.044 0.000 0.287 336 G C -0.110 174.918 174.900 0.213 0.000 1.055 336 G CA -0.056 45.157 45.100 0.189 0.000 0.922 336 G HN 0.474 nan 8.290 nan 0.000 0.503 337 Y N -0.340 120.075 120.300 0.191 0.000 2.357 337 Y HA 0.198 4.774 4.550 0.044 0.000 0.340 337 Y C 1.162 177.236 175.900 0.290 0.000 1.260 337 Y CA -0.679 57.453 58.100 0.053 0.000 1.425 337 Y CB 0.598 38.771 38.460 -0.478 0.000 1.326 337 Y HN 0.147 nan 8.280 nan 0.000 0.580 338 D N 1.601 122.236 120.400 0.391 0.000 2.363 338 D HA -0.023 4.644 4.640 0.044 0.000 0.263 338 D C 0.355 176.868 176.300 0.356 0.000 1.258 338 D CA 0.396 54.595 54.000 0.332 0.000 0.907 338 D CB 0.398 41.318 40.800 0.200 0.000 1.107 338 D HN 0.553 nan 8.370 nan 0.000 0.495 339 H N 2.083 121.262 119.070 0.182 0.000 2.448 339 H HA 0.139 4.722 4.556 0.044 0.000 0.292 339 H C 0.937 176.327 175.328 0.104 0.000 1.035 339 H CA 1.155 57.301 56.048 0.162 0.000 1.349 339 H CB 0.361 30.221 29.762 0.163 0.000 1.425 339 H HN 0.420 nan 8.280 nan 0.000 0.539 340 S N 1.874 117.705 115.700 0.219 0.000 2.128 340 S HA 0.268 4.764 4.470 0.044 0.000 0.157 340 S C -2.517 172.144 174.600 0.101 0.000 1.650 340 S CA -1.437 56.842 58.200 0.130 0.000 1.269 340 S CB 0.010 63.274 63.200 0.107 0.000 1.227 340 S HN -0.042 nan 8.310 nan 0.000 0.405 341 P HA 0.250 nan 4.420 nan 0.000 0.271 341 P C -2.948 174.383 177.300 0.051 0.000 1.233 341 P CA -0.909 62.235 63.100 0.074 0.000 0.764 341 P CB 0.430 32.174 31.700 0.074 0.000 0.825 342 P HA 0.090 nan 4.420 nan 0.000 0.270 342 P C 0.799 178.112 177.300 0.022 0.000 1.242 342 P CA 0.631 63.749 63.100 0.029 0.000 0.768 342 P CB 0.186 31.900 31.700 0.024 0.000 0.820 343 G N 0.887 109.699 108.800 0.020 0.000 2.260 343 G HA2 0.103 4.090 3.960 0.044 0.000 0.179 343 G HA3 0.103 4.090 3.960 0.044 0.000 0.179 343 G C 0.074 174.984 174.900 0.016 0.000 1.002 343 G CA 0.055 45.164 45.100 0.015 0.000 0.677 343 G HN 0.884 nan 8.290 nan 0.000 0.486 344 K N -0.905 119.508 120.400 0.022 0.000 2.575 344 K HA 0.946 5.293 4.320 0.044 0.000 0.271 344 K C -0.087 176.529 176.600 0.027 0.000 1.013 344 K CA 0.760 57.061 56.287 0.022 0.000 0.939 344 K CB 0.315 32.828 32.500 0.022 0.000 1.328 344 K HN 1.856 nan 8.250 nan 0.000 0.450 345 S N 0.763 116.477 115.700 0.024 0.000 3.829 345 S HA 0.532 5.029 4.470 0.044 0.000 0.250 345 S C 0.735 175.350 174.600 0.024 0.000 1.263 345 S CA 0.299 58.514 58.200 0.026 0.000 0.955 345 S CB -0.607 62.605 63.200 0.020 0.000 1.611 345 S HN 2.010 nan 8.310 nan 0.000 0.483 346 G N 2.422 111.240 108.800 0.030 0.000 2.334 346 G HA2 0.521 4.507 3.960 0.044 0.000 0.290 346 G HA3 0.521 4.507 3.960 0.044 0.000 0.290 346 G C -3.458 171.460 174.900 0.030 0.000 1.310 346 G CA -0.812 44.302 45.100 0.023 0.000 1.308 346 G HN 0.158 nan 8.290 nan 0.000 0.612 347 P HA 0.079 nan 4.420 nan 0.000 0.258 347 P C -0.058 177.242 177.300 -0.001 0.000 1.187 347 P CA 0.275 63.385 63.100 0.018 0.000 0.767 347 P CB 0.781 32.459 31.700 -0.037 0.000 0.770 348 E N 3.540 123.770 120.200 0.051 0.000 1.985 348 E HA 0.422 4.799 4.350 0.044 0.000 0.268 348 E C -0.565 176.027 176.600 -0.013 0.000 1.219 348 E CA 0.022 56.484 56.400 0.103 0.000 0.942 348 E CB -0.616 29.177 29.700 0.156 0.000 1.045 348 E HN 0.458 nan 8.360 nan 0.000 0.413 349 A N 4.527 127.141 122.820 -0.343 0.000 2.586 349 A HA 0.575 4.922 4.320 0.044 0.000 0.291 349 A C -2.845 173.914 177.584 -1.376 0.000 1.062 349 A CA -1.442 49.913 52.037 -1.136 0.000 0.666 349 A CB 0.890 19.406 19.000 -0.806 0.000 1.281 349 A HN 0.436 nan 8.150 nan 0.000 0.421 350 P HA 0.430 nan 4.420 nan 0.000 0.271 350 P C 1.278 178.130 177.300 -0.745 0.000 1.233 350 P CA 0.805 63.205 63.100 -1.167 0.000 0.789 350 P CB 0.537 31.660 31.700 -0.963 0.000 0.951 351 E N 2.273 122.237 120.200 -0.394 0.000 2.058 351 E HA -0.214 4.162 4.350 0.044 0.000 0.194 351 E C 1.742 178.257 176.600 -0.141 0.000 0.997 351 E CA 2.066 58.350 56.400 -0.194 0.000 0.801 351 E CB -1.907 27.766 29.700 -0.045 0.000 0.746 351 E HN 0.806 nan 8.360 nan 0.000 0.450 352 W N -0.739 120.551 121.300 -0.017 0.000 2.350 352 W HA -0.180 4.507 4.660 0.044 0.000 0.289 352 W C 2.066 178.615 176.519 0.049 0.000 1.215 352 W CA 1.077 58.433 57.345 0.018 0.000 1.236 352 W CB -0.862 28.614 29.460 0.027 0.000 1.130 352 W HN 0.383 nan 8.180 nan 0.000 0.541 353 Y N 2.359 122.022 120.300 -1.061 0.000 2.184 353 Y HA -0.164 4.413 4.550 0.044 0.000 0.290 353 Y C 2.963 178.654 175.900 -0.348 0.000 1.129 353 Y CA 2.766 60.286 58.100 -0.968 0.000 1.144 353 Y CB -0.707 36.945 38.460 -1.347 0.000 0.995 353 Y HN -0.043 nan 8.280 nan 0.000 0.513 354 Q N -0.765 118.919 119.800 -0.193 0.000 2.124 354 Q HA -0.178 4.189 4.340 0.044 0.000 0.202 354 Q C 2.274 178.217 176.000 -0.095 0.000 0.977 354 Q CA 1.915 57.639 55.803 -0.132 0.000 0.850 354 Q CB -0.356 28.309 28.738 -0.122 0.000 0.901 354 Q HN 0.380 nan 8.270 nan 0.000 0.429 355 V N 1.228 121.112 119.914 -0.050 0.000 2.261 355 V HA -0.271 3.876 4.120 0.044 0.000 0.246 355 V C 2.193 178.309 176.094 0.036 0.000 1.047 355 V CA 2.169 64.475 62.300 0.010 0.000 1.015 355 V CB -0.570 31.289 31.823 0.059 0.000 0.642 355 V HN 0.415 nan 8.190 nan 0.000 0.446 356 E N -0.223 120.024 120.200 0.079 0.000 2.153 356 E HA -0.244 4.133 4.350 0.044 0.000 0.194 356 E C 2.119 178.808 176.600 0.147 0.000 0.988 356 E CA 1.107 57.607 56.400 0.166 0.000 0.811 356 E CB -0.072 29.791 29.700 0.271 0.000 0.746 356 E HN 0.445 nan 8.360 nan 0.000 0.466 357 L N 1.420 122.631 121.223 -0.019 0.000 2.027 357 L HA -0.141 4.226 4.340 0.044 0.000 0.206 357 L C 2.491 179.269 176.870 -0.153 0.000 1.074 357 L CA 2.933 57.611 54.840 -0.269 0.000 0.745 357 L CB -0.913 40.963 42.059 -0.305 0.000 0.898 357 L HN 0.072 nan 8.230 nan 0.000 0.433 358 K N -0.244 120.109 120.400 -0.078 0.000 2.057 358 K HA 0.027 4.373 4.320 0.044 0.000 0.207 358 K C 2.202 178.785 176.600 -0.027 0.000 1.049 358 K CA 1.645 57.901 56.287 -0.051 0.000 0.931 358 K CB -1.693 30.787 32.500 -0.034 0.000 0.714 358 K HN 0.648 nan 8.250 nan 0.000 0.440 359 A N -0.291 122.539 122.820 0.015 0.000 1.972 359 A HA 0.082 4.428 4.320 0.044 0.000 0.219 359 A C 2.190 179.813 177.584 0.064 0.000 1.169 359 A CA 1.657 53.720 52.037 0.043 0.000 0.635 359 A CB -0.490 18.558 19.000 0.080 0.000 0.810 359 A HN 0.627 nan 8.150 nan 0.000 0.446 360 F N 0.542 120.423 119.950 -0.115 0.000 2.118 360 F HA -0.067 4.487 4.527 0.044 0.000 0.293 360 F C 2.377 178.079 175.800 -0.165 0.000 1.102 360 F CA 1.831 59.739 58.000 -0.154 0.000 1.247 360 F CB -0.564 38.238 39.000 -0.330 0.000 1.017 360 F HN 0.286 nan 8.300 nan 0.000 0.475 361 Q N -0.266 119.397 119.800 -0.229 0.000 2.368 361 Q HA -0.114 4.253 4.340 0.044 0.000 0.210 361 Q C 1.955 177.821 176.000 -0.223 0.000 0.982 361 Q CA 1.085 56.725 55.803 -0.270 0.000 0.884 361 Q CB -0.291 28.362 28.738 -0.142 0.000 0.933 361 Q HN 0.525 nan 8.270 nan 0.000 0.460 362 A N -0.055 122.663 122.820 -0.169 0.000 2.108 362 A HA 0.121 4.467 4.320 0.044 0.000 0.206 362 A C 2.301 179.808 177.584 -0.128 0.000 1.212 362 A CA 0.982 52.947 52.037 -0.120 0.000 0.843 362 A CB -0.804 18.155 19.000 -0.068 0.000 0.902 362 A HN 0.404 nan 8.150 nan 0.000 0.477 363 T N -1.541 112.925 114.554 -0.147 0.000 2.570 363 T HA 0.220 4.597 4.350 0.044 0.000 0.266 363 T C 1.208 175.819 174.700 -0.148 0.000 1.071 363 T CA 3.400 65.431 62.100 -0.115 0.000 1.172 363 T CB -0.472 68.348 68.868 -0.080 0.000 0.864 363 T HN 1.153 nan 8.240 nan 0.000 0.421 364 Q N 0.000 119.648 119.800 -0.254 0.000 2.315 364 Q HA 0.000 4.366 4.340 0.044 0.000 0.214 364 Q CA 0.000 55.679 55.803 -0.207 0.000 1.022 364 Q CB 0.000 28.642 28.738 -0.160 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481