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 3io3_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLELEPTLES IVQHDSLKWI FVGGKGGVGK TTTSSSVAVQ LALAQPNEQF DATA SEQUENCE LLISTDPAHN LSDAFCQKFG KDARKVEGLP NLSCMEIDPX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXYKTIIF DTAPTGHTLR FLQXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXSE VNEQFTNPEL TTFICVCISE FLSLYETERM DATA SEQUENCE IQELMSYNMD VNSIVVNQLL FAEXXXXXCK RCESRWKMQK KYLDQMGELY DATA SEQUENCE EDYHLVKMPL LGCEIRGVEN LKKFSKFLLK PYDPKADSDI VFDLE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.002 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.808 40.800 0.013 0.000 0.688 3 L N 0.900 122.124 121.223 0.001 0.000 2.529 3 L HA 0.225 4.565 4.340 -0.000 0.000 0.223 3 L C 0.473 177.339 176.870 -0.007 0.000 1.113 3 L CA 0.804 55.640 54.840 -0.007 0.000 0.861 3 L CB -0.203 41.853 42.059 -0.004 0.000 1.012 3 L HN 0.394 nan 8.230 nan 0.000 0.461 4 E N 0.652 120.855 120.200 0.006 0.000 2.044 4 E HA 0.250 4.600 4.350 -0.000 0.000 0.282 4 E C -0.775 175.833 176.600 0.014 0.000 1.031 4 E CA -0.562 55.847 56.400 0.015 0.000 0.824 4 E CB 0.904 30.621 29.700 0.028 0.000 1.076 4 E HN -0.040 nan 8.360 nan 0.000 0.395 5 L N 3.461 124.673 121.223 -0.018 0.000 2.426 5 L HA 0.023 4.363 4.340 -0.000 0.000 0.271 5 L C 0.809 177.734 176.870 0.091 0.000 1.169 5 L CA 0.238 55.047 54.840 -0.051 0.000 0.836 5 L CB 0.333 42.180 42.059 -0.354 0.000 1.112 5 L HN 0.391 nan 8.230 nan 0.000 0.465 6 E N 4.925 125.258 120.200 0.222 0.000 2.465 6 E HA 0.006 4.356 4.350 -0.000 0.000 0.260 6 E C -1.951 174.845 176.600 0.327 0.000 0.980 6 E CA -1.269 55.275 56.400 0.240 0.000 0.927 6 E CB 0.246 30.056 29.700 0.184 0.000 0.934 6 E HN 0.287 nan 8.360 nan 0.000 0.459 7 P HA 0.027 nan 4.420 nan 0.000 0.218 7 P C -0.581 176.805 177.300 0.144 0.000 1.793 7 P CA 0.033 63.244 63.100 0.185 0.000 0.941 7 P CB -0.169 31.623 31.700 0.153 0.000 1.919 8 T N -2.694 111.930 114.554 0.117 0.000 2.792 8 T HA 0.394 4.744 4.350 -0.000 0.000 0.303 8 T C 0.442 175.107 174.700 -0.058 0.000 1.310 8 T CA -0.792 61.323 62.100 0.025 0.000 1.007 8 T CB 0.906 69.772 68.868 -0.003 0.000 1.335 8 T HN -0.061 nan 8.240 nan 0.000 0.504 9 L N 0.539 121.725 121.223 -0.062 0.000 2.628 9 L HA 0.272 4.612 4.340 -0.000 0.000 0.229 9 L C 2.328 179.135 176.870 -0.106 0.000 1.137 9 L CA 0.146 54.939 54.840 -0.079 0.000 0.909 9 L CB -0.333 41.704 42.059 -0.036 0.000 1.137 9 L HN 0.820 nan 8.230 nan 0.000 0.470 10 E N 1.365 121.493 120.200 -0.120 0.000 2.086 10 E HA -0.279 4.071 4.350 -0.000 0.000 0.200 10 E C 2.286 178.821 176.600 -0.108 0.000 1.012 10 E CA 2.087 58.427 56.400 -0.100 0.000 0.812 10 E CB 0.010 29.661 29.700 -0.081 0.000 0.743 10 E HN 0.436 nan 8.360 nan 0.000 0.453 11 S N -0.593 114.985 115.700 -0.202 0.000 2.399 11 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 11 S C 2.094 176.671 174.600 -0.038 0.000 1.022 11 S CA 1.256 59.363 58.200 -0.155 0.000 0.983 11 S CB -0.459 62.586 63.200 -0.258 0.000 0.803 11 S HN 0.370 nan 8.310 nan 0.000 0.480 12 I N 1.880 122.435 120.570 -0.024 0.000 2.277 12 I HA -0.070 4.100 4.170 -0.000 0.000 0.243 12 I C 2.604 178.766 176.117 0.074 0.000 1.094 12 I CA 1.117 62.462 61.300 0.076 0.000 1.393 12 I CB -0.343 37.690 38.000 0.054 0.000 1.078 12 I HN 0.366 nan 8.210 nan 0.000 0.417 13 V N -1.883 118.038 119.914 0.012 0.000 2.809 13 V HA -0.119 4.001 4.120 -0.000 0.000 0.256 13 V C 1.804 177.912 176.094 0.023 0.000 1.080 13 V CA 1.195 63.493 62.300 -0.004 0.000 1.102 13 V CB -0.614 31.181 31.823 -0.047 0.000 0.705 13 V HN 0.395 nan 8.190 nan 0.000 0.475 14 Q N -0.185 119.636 119.800 0.035 0.000 2.319 14 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 14 Q C 0.311 176.375 176.000 0.108 0.000 0.896 14 Q CA 0.147 55.977 55.803 0.046 0.000 0.942 14 Q CB -0.213 28.531 28.738 0.010 0.000 1.083 14 Q HN 0.792 nan 8.270 nan 0.000 0.510 15 H N 1.747 120.826 119.070 0.014 0.000 3.008 15 H HA 0.062 4.618 4.556 -0.000 0.000 0.268 15 H C 0.389 175.743 175.328 0.043 0.000 1.323 15 H CA -0.414 55.652 56.048 0.030 0.000 1.401 15 H CB 0.231 30.015 29.762 0.037 0.000 1.556 15 H HN -0.042 nan 8.280 nan 0.000 0.502 16 D N 1.969 122.517 120.400 0.248 0.000 2.263 16 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 16 D C 1.689 178.029 176.300 0.067 0.000 0.971 16 D CA 1.440 55.517 54.000 0.128 0.000 0.867 16 D CB 0.321 41.182 40.800 0.103 0.000 0.929 16 D HN 0.586 nan 8.370 nan 0.000 0.492 17 S N -0.996 114.733 115.700 0.048 0.000 2.558 17 S HA 0.087 4.557 4.470 -0.000 0.000 0.217 17 S C 1.023 175.546 174.600 -0.129 0.000 0.975 17 S CA -0.390 57.792 58.200 -0.031 0.000 0.912 17 S CB -0.317 62.901 63.200 0.030 0.000 0.776 17 S HN 0.136 nan 8.310 nan 0.000 0.526 18 L N 2.052 123.135 121.223 -0.235 0.000 2.499 18 L HA 0.178 4.518 4.340 -0.000 0.000 0.273 18 L C 1.493 178.309 176.870 -0.090 0.000 1.195 18 L CA -0.177 54.553 54.840 -0.183 0.000 0.882 18 L CB 0.431 42.382 42.059 -0.180 0.000 1.133 18 L HN 0.154 nan 8.230 nan 0.000 0.483 19 K N 2.391 122.752 120.400 -0.065 0.000 2.313 19 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 19 K C -0.576 175.759 176.600 -0.442 0.000 1.061 19 K CA 0.651 56.802 56.287 -0.226 0.000 0.980 19 K CB 0.494 32.894 32.500 -0.166 0.000 0.888 19 K HN 0.449 nan 8.250 nan 0.000 0.502 20 W N 1.048 122.334 121.300 -0.024 0.000 2.739 20 W HA 0.477 5.137 4.660 -0.000 0.000 0.331 20 W C -0.575 175.816 176.519 -0.213 0.000 1.049 20 W CA -0.461 56.774 57.345 -0.183 0.000 1.234 20 W CB 1.031 30.373 29.460 -0.196 0.000 1.404 20 W HN -0.230 nan 8.180 nan 0.000 0.477 21 I N 4.358 124.878 120.570 -0.084 0.000 2.464 21 I HA 0.258 4.428 4.170 -0.000 0.000 0.277 21 I C -0.793 175.207 176.117 -0.195 0.000 1.040 21 I CA -0.738 60.519 61.300 -0.072 0.000 1.153 21 I CB 0.301 38.285 38.000 -0.026 0.000 1.274 21 I HN 0.166 nan 8.210 nan 0.000 0.469 22 F N 5.122 125.008 119.950 -0.108 0.000 2.389 22 F HA 0.433 4.960 4.527 -0.000 0.000 0.337 22 F C 0.425 175.855 175.800 -0.616 0.000 1.112 22 F CA -0.419 57.344 58.000 -0.395 0.000 1.192 22 F CB 1.181 39.766 39.000 -0.692 0.000 1.185 22 F HN -0.006 nan 8.300 nan 0.000 0.552 23 V N 1.827 121.538 119.914 -0.339 0.000 2.525 23 V HA 0.822 4.942 4.120 -0.000 0.000 0.299 23 V C -0.002 175.924 176.094 -0.281 0.000 1.034 23 V CA -0.625 61.491 62.300 -0.308 0.000 0.863 23 V CB 1.329 33.108 31.823 -0.074 0.000 0.999 23 V HN 0.945 nan 8.190 nan 0.000 0.423 24 G N 1.914 110.597 108.800 -0.194 0.000 2.672 24 G HA2 0.926 4.886 3.960 -0.000 0.000 0.292 24 G HA3 0.926 4.886 3.960 -0.000 0.000 0.292 24 G C -0.472 174.545 174.900 0.196 0.000 1.375 24 G CA -0.243 44.946 45.100 0.149 0.000 0.890 24 G HN 1.324 nan 8.290 nan 0.000 0.476 25 G N -0.582 108.302 108.800 0.139 0.000 2.336 25 G HA2 0.479 4.438 3.960 -0.000 0.000 0.300 25 G HA3 0.479 4.438 3.960 -0.000 0.000 0.300 25 G C -1.162 173.762 174.900 0.040 0.000 1.375 25 G CA -0.719 44.426 45.100 0.076 0.000 0.885 25 G HN 0.723 nan 8.290 nan 0.000 0.599 26 K N 0.013 120.425 120.400 0.020 0.000 2.286 26 K HA 0.541 4.861 4.320 -0.000 0.000 0.256 26 K C 1.161 177.763 176.600 0.004 0.000 0.999 26 K CA 0.700 56.990 56.287 0.005 0.000 0.908 26 K CB 0.173 32.675 32.500 0.003 0.000 0.981 26 K HN 1.172 nan 8.250 nan 0.000 0.500 27 G N 0.477 109.273 108.800 -0.007 0.000 2.353 27 G HA2 0.360 4.320 3.960 -0.000 0.000 0.239 27 G HA3 0.360 4.320 3.960 -0.000 0.000 0.239 27 G C 0.746 175.644 174.900 -0.003 0.000 1.295 27 G CA 0.110 45.206 45.100 -0.008 0.000 0.884 27 G HN 1.043 nan 8.290 nan 0.000 0.537 28 G N -0.032 108.767 108.800 -0.002 0.000 2.179 28 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 28 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 28 G C 1.251 176.149 174.900 -0.003 0.000 0.977 28 G CA 0.949 46.046 45.100 -0.005 0.000 0.641 28 G HN 1.928 nan 8.290 nan 0.000 0.533 29 V N -2.658 117.258 119.914 0.004 0.000 2.951 29 V HA 0.566 4.686 4.120 -0.000 0.000 0.255 29 V C 1.770 177.873 176.094 0.015 0.000 1.088 29 V CA 1.606 63.913 62.300 0.011 0.000 1.109 29 V CB 0.027 31.861 31.823 0.017 0.000 0.724 29 V HN 2.224 nan 8.190 nan 0.000 0.471 30 G N 0.230 109.035 108.800 0.007 0.000 2.245 30 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.116 30 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.116 30 G C 0.349 175.261 174.900 0.021 0.000 1.054 30 G CA 0.132 45.230 45.100 -0.003 0.000 0.728 30 G HN 0.425 nan 8.290 nan 0.000 0.483 31 K N -0.268 120.146 120.400 0.024 0.000 2.062 31 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 31 K C 2.544 179.165 176.600 0.034 0.000 1.051 31 K CA 1.713 58.020 56.287 0.035 0.000 0.941 31 K CB -0.170 32.352 32.500 0.037 0.000 0.719 31 K HN 0.309 nan 8.250 nan 0.000 0.440 32 T N 1.038 115.607 114.554 0.025 0.000 2.652 32 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 32 T C 2.004 176.714 174.700 0.017 0.000 1.039 32 T CA 1.976 64.096 62.100 0.034 0.000 1.153 32 T CB -0.522 68.365 68.868 0.031 0.000 0.863 32 T HN 0.263 nan 8.240 nan 0.000 0.428 33 T N 1.940 116.470 114.554 -0.040 0.000 2.684 33 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 33 T C 2.316 177.038 174.700 0.037 0.000 1.036 33 T CA 1.772 63.806 62.100 -0.111 0.000 1.148 33 T CB -0.809 67.869 68.868 -0.316 0.000 0.863 33 T HN 0.404 nan 8.240 nan 0.000 0.436 34 T N 2.189 116.809 114.554 0.110 0.000 2.737 34 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 34 T C 2.552 177.313 174.700 0.101 0.000 1.038 34 T CA 1.602 63.808 62.100 0.176 0.000 1.144 34 T CB -0.489 68.467 68.868 0.147 0.000 0.866 34 T HN 0.612 nan 8.240 nan 0.000 0.434 35 S N 1.673 117.412 115.700 0.066 0.000 2.368 35 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 35 S C 2.315 176.953 174.600 0.064 0.000 1.030 35 S CA 1.435 59.663 58.200 0.046 0.000 0.999 35 S CB -0.711 62.511 63.200 0.035 0.000 0.844 35 S HN 0.368 nan 8.310 nan 0.000 0.459 36 S N 2.115 117.876 115.700 0.103 0.000 2.368 36 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 36 S C 2.232 176.890 174.600 0.097 0.000 1.030 36 S CA 1.408 59.712 58.200 0.172 0.000 0.999 36 S CB -0.654 62.636 63.200 0.151 0.000 0.844 36 S HN 0.653 nan 8.310 nan 0.000 0.459 37 S N 1.127 116.873 115.700 0.076 0.000 2.368 37 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 37 S C 2.075 176.690 174.600 0.025 0.000 1.029 37 S CA 0.976 59.224 58.200 0.079 0.000 0.988 37 S CB -0.449 62.878 63.200 0.213 0.000 0.838 37 S HN 0.316 nan 8.310 nan 0.000 0.462 38 V N 2.260 122.185 119.914 0.018 0.000 2.255 38 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 38 V C 2.695 178.737 176.094 -0.087 0.000 1.051 38 V CA 1.880 64.159 62.300 -0.035 0.000 1.018 38 V CB -1.267 30.542 31.823 -0.023 0.000 0.641 38 V HN 0.553 nan 8.190 nan 0.000 0.445 39 A N -0.485 122.301 122.820 -0.057 0.000 1.908 39 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 39 A C 2.390 179.900 177.584 -0.122 0.000 1.181 39 A CA 2.192 54.167 52.037 -0.103 0.000 0.627 39 A CB -0.717 18.267 19.000 -0.026 0.000 0.818 39 A HN 0.350 nan 8.150 nan 0.000 0.445 40 V N -0.204 119.697 119.914 -0.020 0.000 2.343 40 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 40 V C 2.775 178.813 176.094 -0.092 0.000 1.051 40 V CA 2.031 64.323 62.300 -0.013 0.000 1.036 40 V CB -0.677 31.160 31.823 0.024 0.000 0.654 40 V HN 0.540 nan 8.190 nan 0.000 0.451 41 Q N -0.386 119.347 119.800 -0.111 0.000 2.050 41 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 41 Q C 2.319 178.186 176.000 -0.221 0.000 0.980 41 Q CA 1.668 57.390 55.803 -0.134 0.000 0.840 41 Q CB -0.449 28.222 28.738 -0.112 0.000 0.898 41 Q HN 0.558 nan 8.270 nan 0.000 0.424 42 L N 0.020 121.030 121.223 -0.356 0.000 2.012 42 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 42 L C 2.497 178.856 176.870 -0.850 0.000 1.073 42 L CA 1.310 55.754 54.840 -0.661 0.000 0.748 42 L CB -0.717 40.765 42.059 -0.962 0.000 0.891 42 L HN 0.138 nan 8.230 nan 0.000 0.431 43 A N 0.024 122.413 122.820 -0.719 0.000 1.908 43 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 43 A C 2.248 179.792 177.584 -0.067 0.000 1.181 43 A CA 1.577 53.447 52.037 -0.278 0.000 0.627 43 A CB -0.739 18.223 19.000 -0.063 0.000 0.818 43 A HN 0.369 nan 8.150 nan 0.000 0.445 44 L N -0.988 120.181 121.223 -0.090 0.000 2.093 44 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 44 L C 3.035 179.890 176.870 -0.026 0.000 1.085 44 L CA 1.002 55.820 54.840 -0.036 0.000 0.755 44 L CB -0.422 41.611 42.059 -0.043 0.000 0.904 44 L HN 0.433 nan 8.230 nan 0.000 0.435 45 A N -1.076 121.710 122.820 -0.057 0.000 1.968 45 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 45 A C 1.294 178.894 177.584 0.027 0.000 1.169 45 A CA 0.948 52.970 52.037 -0.026 0.000 0.638 45 A CB -0.067 18.903 19.000 -0.049 0.000 0.812 45 A HN 0.459 nan 8.150 nan 0.000 0.446 46 Q N -0.567 119.280 119.800 0.078 0.000 2.907 46 Q HA 0.185 4.525 4.340 -0.000 0.000 0.262 46 Q C -2.157 173.963 176.000 0.200 0.000 0.997 46 Q CA -1.888 54.009 55.803 0.157 0.000 0.797 46 Q CB 1.544 30.422 28.738 0.235 0.000 1.228 46 Q HN 0.358 nan 8.270 nan 0.000 0.466 47 P HA -0.148 nan 4.420 nan 0.000 0.225 47 P C 0.271 177.624 177.300 0.088 0.000 1.148 47 P CA 1.101 64.263 63.100 0.103 0.000 0.779 47 P CB 0.461 32.196 31.700 0.059 0.000 0.780 48 N N -0.520 118.221 118.700 0.069 0.000 2.336 48 N HA 0.035 4.775 4.740 -0.000 0.000 0.189 48 N C 0.460 175.966 175.510 -0.006 0.000 1.113 48 N CA 0.489 53.555 53.050 0.027 0.000 0.858 48 N CB 0.251 38.746 38.487 0.012 0.000 0.970 48 N HN 0.301 nan 8.380 nan 0.000 0.471 49 E N 0.777 120.982 120.200 0.008 0.000 2.202 49 E HA 0.265 4.615 4.350 -0.000 0.000 0.272 49 E C -0.083 176.361 176.600 -0.260 0.000 0.951 49 E CA -0.450 55.850 56.400 -0.166 0.000 0.813 49 E CB 1.598 31.152 29.700 -0.243 0.000 1.151 49 E HN -0.011 nan 8.360 nan 0.000 0.398 50 Q N 1.596 121.160 119.800 -0.395 0.000 2.257 50 Q HA 0.439 4.778 4.340 -0.000 0.000 0.255 50 Q C -0.802 174.960 176.000 -0.396 0.000 0.920 50 Q CA -0.302 55.362 55.803 -0.231 0.000 0.927 50 Q CB 0.830 29.488 28.738 -0.133 0.000 1.229 50 Q HN 0.340 nan 8.270 nan 0.000 0.433 51 F N 1.684 121.703 119.950 0.116 0.000 2.532 51 F HA 0.461 4.988 4.527 -0.000 0.000 0.321 51 F C -0.275 175.399 175.800 -0.210 0.000 1.089 51 F CA -1.099 56.890 58.000 -0.019 0.000 0.926 51 F CB 1.452 40.415 39.000 -0.061 0.000 1.168 51 F HN 0.295 nan 8.300 nan 0.000 0.459 52 L N 4.254 125.256 121.223 -0.368 0.000 2.341 52 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 52 L C -1.624 175.016 176.870 -0.384 0.000 1.005 52 L CA -0.794 53.642 54.840 -0.672 0.000 0.818 52 L CB 1.506 42.727 42.059 -1.398 0.000 1.259 52 L HN 0.566 nan 8.230 nan 0.000 0.418 53 L N 6.885 127.891 121.223 -0.362 0.000 2.280 53 L HA 0.605 4.945 4.340 -0.000 0.000 0.287 53 L C -1.022 175.630 176.870 -0.362 0.000 1.023 53 L CA -0.035 54.625 54.840 -0.300 0.000 0.819 53 L CB 1.073 42.975 42.059 -0.261 0.000 1.212 53 L HN 0.677 nan 8.230 nan 0.000 0.420 54 I N 3.837 124.201 120.570 -0.344 0.000 2.474 54 I HA 0.570 4.740 4.170 -0.000 0.000 0.294 54 I C -1.017 174.842 176.117 -0.430 0.000 1.005 54 I CA -0.166 60.886 61.300 -0.414 0.000 1.113 54 I CB 1.972 39.668 38.000 -0.507 0.000 1.289 54 I HN 0.710 nan 8.210 nan 0.000 0.436 55 S N 3.511 119.029 115.700 -0.304 0.000 2.500 55 S HA 0.425 4.895 4.470 -0.000 0.000 0.301 55 S C 0.539 175.060 174.600 -0.133 0.000 1.092 55 S CA -0.213 57.878 58.200 -0.182 0.000 1.030 55 S CB 1.434 64.598 63.200 -0.061 0.000 1.031 55 S HN 0.763 nan 8.310 nan 0.000 0.483 56 T N 0.245 114.782 114.554 -0.029 0.000 3.086 56 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 56 T C 0.273 175.038 174.700 0.108 0.000 1.074 56 T CA -0.283 61.869 62.100 0.087 0.000 0.988 56 T CB -0.276 68.754 68.868 0.271 0.000 0.988 56 T HN 0.540 nan 8.240 nan 0.000 0.530 57 D N 4.225 124.670 120.400 0.074 0.000 2.487 57 D HA 0.073 4.713 4.640 -0.000 0.000 0.243 57 D C -2.078 174.249 176.300 0.045 0.000 1.154 57 D CA -1.661 52.376 54.000 0.062 0.000 0.876 57 D CB 1.245 42.073 40.800 0.047 0.000 1.161 57 D HN 0.153 nan 8.370 nan 0.000 0.478 58 P HA 0.269 nan 4.420 nan 0.000 0.230 58 P C -1.250 176.024 177.300 -0.044 0.000 1.791 58 P CA -0.194 62.910 63.100 0.007 0.000 1.020 58 P CB -0.149 31.566 31.700 0.025 0.000 1.977 59 A N 1.122 123.906 122.820 -0.060 0.000 2.597 59 A HA 0.419 4.739 4.320 -0.000 0.000 0.292 59 A C -0.519 177.033 177.584 -0.053 0.000 1.057 59 A CA -0.627 51.348 52.037 -0.103 0.000 0.674 59 A CB 0.488 19.471 19.000 -0.027 0.000 1.278 59 A HN 0.241 nan 8.150 nan 0.000 0.416 60 H N 2.787 121.883 119.070 0.044 0.000 3.001 60 H HA 0.019 4.574 4.556 -0.000 0.000 0.248 60 H C 1.333 176.707 175.328 0.077 0.000 1.663 60 H CA 0.403 56.486 56.048 0.060 0.000 1.258 60 H CB -0.338 29.451 29.762 0.044 0.000 1.547 60 H HN 0.702 nan 8.280 nan 0.000 0.557 61 N N 0.695 119.495 118.700 0.167 0.000 2.084 61 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 61 N C 1.692 177.316 175.510 0.189 0.000 1.030 61 N CA 0.765 53.895 53.050 0.134 0.000 0.849 61 N CB -0.472 38.067 38.487 0.085 0.000 1.012 61 N HN 0.354 nan 8.380 nan 0.000 0.423 62 L N 0.466 121.825 121.223 0.226 0.000 2.093 62 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 62 L C 2.561 179.747 176.870 0.526 0.000 1.085 62 L CA 0.978 56.025 54.840 0.345 0.000 0.755 62 L CB -0.531 41.611 42.059 0.139 0.000 0.904 62 L HN 0.144 nan 8.230 nan 0.000 0.435 63 S N 0.011 115.954 115.700 0.405 0.000 2.359 63 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 63 S C 1.537 176.219 174.600 0.137 0.000 1.035 63 S CA 1.689 59.995 58.200 0.176 0.000 1.018 63 S CB -0.285 62.915 63.200 0.000 0.000 0.876 63 S HN 0.466 nan 8.310 nan 0.000 0.448 64 D N 1.444 121.933 120.400 0.150 0.000 2.149 64 D HA 0.084 4.724 4.640 -0.000 0.000 0.201 64 D C 2.075 178.428 176.300 0.089 0.000 0.972 64 D CA 1.058 55.114 54.000 0.093 0.000 0.835 64 D CB -0.481 40.367 40.800 0.080 0.000 0.966 64 D HN 0.391 nan 8.370 nan 0.000 0.476 65 A N -0.045 122.858 122.820 0.139 0.000 1.930 65 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 65 A C 1.783 179.342 177.584 -0.042 0.000 1.175 65 A CA 0.859 52.921 52.037 0.041 0.000 0.627 65 A CB -0.716 18.318 19.000 0.056 0.000 0.815 65 A HN 0.176 nan 8.150 nan 0.000 0.443 66 F N -1.655 118.354 119.950 0.097 0.000 2.754 66 F HA 0.117 4.644 4.527 -0.000 0.000 0.297 66 F C 0.874 176.689 175.800 0.025 0.000 1.122 66 F CA 0.414 58.481 58.000 0.111 0.000 1.400 66 F CB -0.002 39.183 39.000 0.309 0.000 1.117 66 F HN 0.245 nan 8.300 nan 0.000 0.587 67 C N 1.742 121.116 119.300 0.123 0.000 4.424 67 C HA -0.215 4.245 4.460 -0.000 0.000 0.304 67 C C 0.146 175.106 174.990 -0.049 0.000 1.344 67 C CA 0.356 59.386 59.018 0.019 0.000 2.033 67 C CB -3.072 24.673 27.740 0.008 0.000 1.264 67 C HN 0.661 nan 8.230 nan 0.000 0.750 68 Q N -0.548 119.153 119.800 -0.164 0.000 2.391 68 Q HA 0.397 4.737 4.340 -0.000 0.000 0.279 68 Q C -1.074 174.506 176.000 -0.699 0.000 1.028 68 Q CA -0.757 54.805 55.803 -0.402 0.000 0.836 68 Q CB 1.309 29.767 28.738 -0.467 0.000 1.414 68 Q HN 0.537 nan 8.270 nan 0.000 0.397 69 K N 2.567 122.612 120.400 -0.591 0.000 2.312 69 K HA 0.328 4.648 4.320 -0.000 0.000 0.287 69 K C -0.992 175.236 176.600 -0.621 0.000 1.062 69 K CA 0.142 56.123 56.287 -0.510 0.000 0.934 69 K CB 0.432 32.757 32.500 -0.292 0.000 1.027 69 K HN 0.244 nan 8.250 nan 0.000 0.478 70 F N 0.088 119.970 119.950 -0.113 0.000 2.594 70 F HA 0.667 5.194 4.527 -0.000 0.000 0.335 70 F C 0.974 176.728 175.800 -0.077 0.000 1.058 70 F CA -0.660 57.283 58.000 -0.095 0.000 0.981 70 F CB 1.964 40.902 39.000 -0.103 0.000 1.289 70 F HN 0.627 nan 8.300 nan 0.000 0.490 71 G N 0.268 109.175 108.800 0.178 0.000 2.664 71 G HA2 0.268 4.228 3.960 -0.000 0.000 0.303 71 G HA3 0.268 4.228 3.960 -0.000 0.000 0.303 71 G C -0.197 174.741 174.900 0.063 0.000 1.243 71 G CA -0.752 44.406 45.100 0.096 0.000 0.826 71 G HN 0.404 nan 8.290 nan 0.000 0.498 72 K N 0.228 120.656 120.400 0.047 0.000 2.211 72 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 72 K C 0.277 176.890 176.600 0.021 0.000 1.050 72 K CA 1.279 57.582 56.287 0.028 0.000 0.945 72 K CB -0.031 32.486 32.500 0.029 0.000 0.732 72 K HN 0.588 nan 8.250 nan 0.000 0.451 73 D N 0.790 121.208 120.400 0.030 0.000 2.225 73 D HA 0.204 4.844 4.640 -0.000 0.000 0.248 73 D C -0.447 175.871 176.300 0.030 0.000 1.096 73 D CA -0.435 53.583 54.000 0.030 0.000 0.863 73 D CB 1.352 42.171 40.800 0.032 0.000 1.156 73 D HN -0.017 nan 8.370 nan 0.000 0.450 74 A N 3.616 126.448 122.820 0.020 0.000 2.498 74 A HA 0.330 4.650 4.320 -0.000 0.000 0.239 74 A C 0.246 177.850 177.584 0.034 0.000 1.068 74 A CA -0.115 51.919 52.037 -0.004 0.000 0.766 74 A CB 0.136 19.155 19.000 0.033 0.000 1.003 74 A HN 0.657 nan 8.150 nan 0.000 0.497 75 R N 1.424 121.943 120.500 0.031 0.000 2.673 75 R HA 0.343 4.683 4.340 -0.000 0.000 0.281 75 R C -0.889 175.466 176.300 0.092 0.000 0.991 75 R CA -1.079 55.086 56.100 0.108 0.000 0.896 75 R CB 1.783 32.221 30.300 0.230 0.000 1.201 75 R HN 0.605 nan 8.270 nan 0.000 0.457 76 K N 1.444 121.898 120.400 0.090 0.000 2.295 76 K HA 0.171 4.491 4.320 -0.000 0.000 0.270 76 K C -0.032 176.644 176.600 0.126 0.000 1.011 76 K CA -0.282 56.047 56.287 0.070 0.000 0.953 76 K CB 0.982 33.519 32.500 0.062 0.000 0.956 76 K HN 0.263 nan 8.250 nan 0.000 0.477 77 V N 2.752 122.719 119.914 0.088 0.000 2.530 77 V HA 0.014 4.134 4.120 -0.000 0.000 0.282 77 V C 0.586 176.765 176.094 0.141 0.000 1.048 77 V CA -0.335 62.059 62.300 0.157 0.000 0.997 77 V CB 0.559 32.450 31.823 0.114 0.000 0.987 77 V HN 0.590 nan 8.190 nan 0.000 0.477 78 E N 3.280 123.567 120.200 0.144 0.000 2.351 78 E HA 0.388 4.738 4.350 -0.000 0.000 0.266 78 E C 1.148 177.809 176.600 0.102 0.000 1.031 78 E CA 0.958 57.416 56.400 0.097 0.000 0.911 78 E CB 0.442 30.183 29.700 0.068 0.000 0.986 78 E HN 1.021 nan 8.360 nan 0.000 0.446 79 G N 3.415 112.261 108.800 0.077 0.000 2.175 79 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 79 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 79 G C 0.199 175.143 174.900 0.075 0.000 0.982 79 G CA -0.240 44.902 45.100 0.069 0.000 0.641 79 G HN 0.484 nan 8.290 nan 0.000 0.527 80 L N 1.029 122.305 121.223 0.089 0.000 2.475 80 L HA 0.283 4.623 4.340 -0.000 0.000 0.253 80 L C -1.452 175.467 176.870 0.081 0.000 1.483 80 L CA -1.531 53.361 54.840 0.087 0.000 0.869 80 L CB 1.871 43.995 42.059 0.109 0.000 1.086 80 L HN -0.090 nan 8.230 nan 0.000 0.514 81 P HA -0.138 nan 4.420 nan 0.000 0.223 81 P C 0.669 178.010 177.300 0.069 0.000 1.144 81 P CA 1.144 64.281 63.100 0.061 0.000 0.783 81 P CB 0.046 31.773 31.700 0.046 0.000 0.771 82 N N -0.719 118.037 118.700 0.093 0.000 2.270 82 N HA 0.044 4.784 4.740 -0.000 0.000 0.198 82 N C -0.023 175.598 175.510 0.186 0.000 1.117 82 N CA -0.151 52.976 53.050 0.128 0.000 0.845 82 N CB -0.291 38.290 38.487 0.157 0.000 0.980 82 N HN 0.129 nan 8.380 nan 0.000 0.486 83 L N 0.817 122.115 121.223 0.125 0.000 2.333 83 L HA 0.540 4.880 4.340 -0.000 0.000 0.280 83 L C -0.750 176.108 176.870 -0.020 0.000 1.004 83 L CA -0.349 54.537 54.840 0.076 0.000 0.820 83 L CB 1.933 44.017 42.059 0.042 0.000 1.247 83 L HN -0.074 nan 8.230 nan 0.000 0.416 84 S N 3.020 118.670 115.700 -0.084 0.000 2.578 84 S HA 0.752 5.222 4.470 -0.000 0.000 0.301 84 S C -0.984 173.353 174.600 -0.439 0.000 1.091 84 S CA -0.552 57.535 58.200 -0.188 0.000 1.032 84 S CB 1.441 64.611 63.200 -0.052 0.000 1.064 84 S HN 0.734 nan 8.310 nan 0.000 0.508 85 C N 2.538 121.434 119.300 -0.674 0.000 2.634 85 C HA 0.767 5.227 4.460 -0.000 0.000 0.313 85 C C -0.270 174.322 174.990 -0.664 0.000 1.198 85 C CA -0.731 57.713 59.018 -0.956 0.000 1.605 85 C CB 1.049 27.598 27.740 -1.985 0.000 2.196 85 C HN 0.921 nan 8.230 nan 0.000 0.486 86 M N 2.071 121.387 119.600 -0.473 0.000 2.271 86 M HA 0.401 4.881 4.480 -0.000 0.000 0.285 86 M C -1.596 174.597 176.300 -0.179 0.000 1.059 86 M CA -0.000 55.153 55.300 -0.244 0.000 0.940 86 M CB 1.688 34.166 32.600 -0.204 0.000 1.636 86 M HN 0.790 nan 8.290 nan 0.000 0.460 87 E N 5.037 125.204 120.200 -0.054 0.000 2.114 87 E HA 0.520 4.870 4.350 -0.000 0.000 0.266 87 E C -1.380 175.224 176.600 0.006 0.000 0.896 87 E CA -0.361 56.038 56.400 -0.002 0.000 0.750 87 E CB 2.486 32.251 29.700 0.108 0.000 1.121 87 E HN 0.619 nan 8.360 nan 0.000 0.413 88 I N 2.667 123.224 120.570 -0.023 0.000 2.478 88 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 88 I C -1.325 174.801 176.117 0.015 0.000 1.042 88 I CA -0.666 60.633 61.300 -0.002 0.000 1.067 88 I CB 1.322 39.314 38.000 -0.013 0.000 1.233 88 I HN 0.354 nan 8.210 nan 0.000 0.431 89 D N 9.640 130.056 120.400 0.026 0.000 2.479 89 D HA 0.375 5.015 4.640 -0.000 0.000 0.218 89 D C -2.069 174.232 176.300 0.003 0.000 1.131 89 D CA -1.301 52.721 54.000 0.038 0.000 0.916 89 D CB 0.689 41.510 40.800 0.035 0.000 1.022 89 D HN 0.329 nan 8.370 nan 0.000 0.515 157 K N 0.540 120.748 120.400 -0.319 0.000 2.032 157 K HA 0.034 4.354 4.320 -0.000 0.000 0.209 157 K C -0.194 176.255 176.600 -0.253 0.000 1.048 157 K CA 1.985 58.059 56.287 -0.355 0.000 0.927 157 K CB 0.130 32.281 32.500 -0.582 0.000 0.712 157 K HN 0.695 nan 8.250 nan 0.000 0.441 158 T N 0.011 114.429 114.554 -0.227 0.000 2.933 158 T HA 0.443 4.793 4.350 -0.000 0.000 0.305 158 T C -0.918 173.704 174.700 -0.130 0.000 1.092 158 T CA -0.716 61.318 62.100 -0.109 0.000 1.008 158 T CB 1.771 70.710 68.868 0.118 0.000 1.102 158 T HN 0.042 nan 8.240 nan 0.000 0.469 159 I N 2.951 123.330 120.570 -0.319 0.000 2.339 159 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 159 I C -0.802 175.227 176.117 -0.147 0.000 0.994 159 I CA -0.864 60.249 61.300 -0.312 0.000 1.191 159 I CB 1.162 38.845 38.000 -0.528 0.000 1.343 159 I HN 0.467 nan 8.210 nan 0.000 0.458 160 I N 6.804 127.314 120.570 -0.101 0.000 2.331 160 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 160 I C -0.580 175.531 176.117 -0.010 0.000 0.998 160 I CA -0.037 61.229 61.300 -0.056 0.000 1.267 160 I CB 0.733 38.700 38.000 -0.056 0.000 1.386 160 I HN 0.376 nan 8.210 nan 0.000 0.476 161 F N 5.519 125.375 119.950 -0.156 0.000 2.610 161 F HA 0.323 4.850 4.527 -0.000 0.000 0.355 161 F C -0.167 175.626 175.800 -0.012 0.000 1.140 161 F CA -0.984 56.973 58.000 -0.071 0.000 1.037 161 F CB 0.738 39.659 39.000 -0.133 0.000 1.287 161 F HN 0.445 nan 8.300 nan 0.000 0.457 162 D N 3.736 124.242 120.400 0.176 0.000 2.346 162 D HA 0.032 4.672 4.640 -0.000 0.000 0.260 162 D C 1.124 177.607 176.300 0.305 0.000 1.252 162 D CA 0.160 54.257 54.000 0.163 0.000 0.895 162 D CB 1.391 42.223 40.800 0.054 0.000 1.097 162 D HN 0.595 nan 8.370 nan 0.000 0.489 163 T N 1.069 115.815 114.554 0.321 0.000 3.144 163 T HA 0.332 4.682 4.350 -0.000 0.000 0.249 163 T C 0.941 175.765 174.700 0.207 0.000 1.089 163 T CA -0.127 62.184 62.100 0.352 0.000 0.989 163 T CB -0.128 68.851 68.868 0.186 0.000 0.992 163 T HN 0.438 nan 8.240 nan 0.000 0.540 164 A N 3.114 126.021 122.820 0.144 0.000 2.587 164 A HA 0.358 4.678 4.320 -0.000 0.000 0.235 164 A C -2.409 175.240 177.584 0.108 0.000 1.044 164 A CA -0.844 51.247 52.037 0.090 0.000 0.754 164 A CB -0.285 18.753 19.000 0.064 0.000 0.968 164 A HN 0.309 nan 8.150 nan 0.000 0.509 165 P HA 0.220 nan 4.420 nan 0.000 0.282 165 P C 0.816 178.098 177.300 -0.030 0.000 1.274 165 P CA -0.112 62.972 63.100 -0.027 0.000 0.770 165 P CB 0.899 32.511 31.700 -0.146 0.000 0.867 166 T N 2.506 117.056 114.554 -0.007 0.000 2.720 166 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 166 T C 2.081 176.747 174.700 -0.058 0.000 1.037 166 T CA 2.144 64.250 62.100 0.010 0.000 1.144 166 T CB -0.859 68.054 68.868 0.076 0.000 0.864 166 T HN 0.588 nan 8.240 nan 0.000 0.444 167 G N -0.056 108.703 108.800 -0.069 0.000 2.462 167 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 167 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 167 G C 1.240 176.135 174.900 -0.008 0.000 1.121 167 G CA 0.659 45.725 45.100 -0.056 0.000 0.758 167 G HN 0.616 nan 8.290 nan 0.000 0.559 168 H N -0.898 118.040 119.070 -0.219 0.000 2.418 168 H HA 0.027 4.583 4.556 -0.000 0.000 0.300 168 H C 2.751 177.527 175.328 -0.920 0.000 1.041 168 H CA 0.838 56.654 56.048 -0.388 0.000 1.364 168 H CB 0.425 30.074 29.762 -0.189 0.000 1.439 168 H HN 0.266 nan 8.280 nan 0.000 0.540 169 T N 1.557 115.767 114.554 -0.572 0.000 2.881 169 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 169 T C 1.962 176.316 174.700 -0.576 0.000 1.068 169 T CA 0.627 62.303 62.100 -0.706 0.000 1.131 169 T CB -0.178 68.651 68.868 -0.065 0.000 0.871 169 T HN 0.220 nan 8.240 nan 0.000 0.479 170 L N 0.514 121.492 121.223 -0.409 0.000 2.549 170 L HA -0.029 4.311 4.340 -0.000 0.000 0.230 170 L C 2.556 179.189 176.870 -0.395 0.000 1.162 170 L CA 0.922 55.539 54.840 -0.371 0.000 0.834 170 L CB -0.407 41.478 42.059 -0.289 0.000 0.947 170 L HN 0.229 nan 8.230 nan 0.000 0.452 171 R N -1.100 119.122 120.500 -0.463 0.000 2.112 171 R HA -0.001 4.339 4.340 -0.000 0.000 0.216 171 R C 2.064 178.307 176.300 -0.096 0.000 1.080 171 R CA 0.797 56.722 56.100 -0.291 0.000 0.996 171 R CB -0.152 30.008 30.300 -0.234 0.000 0.902 171 R HN 0.179 nan 8.270 nan 0.000 0.449 172 F N 1.111 121.002 119.950 -0.098 0.000 2.163 172 F HA 0.018 4.545 4.527 -0.000 0.000 0.297 172 F C 1.967 177.700 175.800 -0.112 0.000 1.094 172 F CA 0.369 58.329 58.000 -0.067 0.000 1.290 172 F CB -0.958 38.041 39.000 -0.001 0.000 1.017 172 F HN -0.112 nan 8.300 nan 0.000 0.483 173 L N -0.065 121.098 121.223 -0.100 0.000 2.549 173 L HA -0.122 4.218 4.340 -0.000 0.000 0.230 173 L C 1.216 178.002 176.870 -0.140 0.000 1.162 173 L CA 0.472 55.157 54.840 -0.258 0.000 0.834 173 L CB -0.699 40.966 42.059 -0.658 0.000 0.947 173 L HN 0.185 nan 8.230 nan 0.000 0.452 221 E N 1.556 121.715 120.200 -0.069 0.000 2.358 221 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 221 E C 1.613 178.136 176.600 -0.128 0.000 1.010 221 E CA 1.326 57.687 56.400 -0.065 0.000 0.856 221 E CB -0.059 29.622 29.700 -0.031 0.000 0.795 221 E HN 0.571 nan 8.360 nan 0.000 0.504 222 V N 1.014 120.796 119.914 -0.220 0.000 2.427 222 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 222 V C 2.139 177.763 176.094 -0.784 0.000 1.051 222 V CA 1.849 63.846 62.300 -0.505 0.000 1.048 222 V CB -0.881 30.605 31.823 -0.562 0.000 0.666 222 V HN 0.312 nan 8.190 nan 0.000 0.456 223 N N 0.765 119.212 118.700 -0.421 0.000 2.223 223 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 223 N C 1.821 177.280 175.510 -0.084 0.000 1.016 223 N CA 1.569 54.493 53.050 -0.210 0.000 0.863 223 N CB -0.169 38.286 38.487 -0.054 0.000 0.983 223 N HN 0.601 nan 8.380 nan 0.000 0.429 224 E N -0.205 119.947 120.200 -0.080 0.000 2.150 224 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 224 E C 1.857 178.472 176.600 0.024 0.000 0.985 224 E CA 0.729 57.125 56.400 -0.008 0.000 0.814 224 E CB -0.106 29.591 29.700 -0.005 0.000 0.752 224 E HN 0.599 nan 8.360 nan 0.000 0.466 225 Q N -0.166 119.620 119.800 -0.025 0.000 2.046 225 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 225 Q C 2.015 178.162 176.000 0.244 0.000 0.975 225 Q CA 1.096 56.957 55.803 0.098 0.000 0.836 225 Q CB -0.074 28.731 28.738 0.112 0.000 0.896 225 Q HN 0.253 nan 8.270 nan 0.000 0.428 226 F N 0.404 120.384 119.950 0.050 0.000 2.216 226 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 226 F C 2.541 178.381 175.800 0.068 0.000 1.085 226 F CA 1.502 59.521 58.000 0.031 0.000 1.326 226 F CB -1.111 37.836 39.000 -0.087 0.000 1.027 226 F HN 0.138 nan 8.300 nan 0.000 0.497 227 T N -3.177 111.520 114.554 0.240 0.000 3.107 227 T HA 0.057 4.407 4.350 -0.000 0.000 0.249 227 T C 0.595 175.380 174.700 0.140 0.000 1.096 227 T CA -0.177 62.020 62.100 0.163 0.000 1.012 227 T CB -0.479 68.460 68.868 0.120 0.000 0.977 227 T HN -0.043 nan 8.240 nan 0.000 0.527 228 N N 2.473 121.270 118.700 0.162 0.000 2.439 228 N HA 0.303 5.043 4.740 -0.000 0.000 0.249 228 N C -2.225 173.383 175.510 0.163 0.000 1.003 228 N CA -2.476 50.660 53.050 0.142 0.000 0.942 228 N CB 2.041 40.607 38.487 0.131 0.000 1.115 228 N HN -0.034 nan 8.380 nan 0.000 0.505 229 P HA -0.035 nan 4.420 nan 0.000 0.225 229 P C 0.572 177.997 177.300 0.208 0.000 1.148 229 P CA 0.879 64.084 63.100 0.174 0.000 0.779 229 P CB 0.546 32.336 31.700 0.151 0.000 0.780 230 E N -0.908 119.398 120.200 0.177 0.000 2.371 230 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 230 E C 1.720 178.312 176.600 -0.013 0.000 1.012 230 E CA 0.671 57.165 56.400 0.156 0.000 0.860 230 E CB -0.104 29.692 29.700 0.159 0.000 0.811 230 E HN 0.368 nan 8.360 nan 0.000 0.502 231 L N -0.832 120.434 121.223 0.072 0.000 2.609 231 L HA 0.170 4.510 4.340 -0.000 0.000 0.230 231 L C 0.330 177.320 176.870 0.201 0.000 1.064 231 L CA 0.442 55.344 54.840 0.103 0.000 0.873 231 L CB 0.680 42.846 42.059 0.179 0.000 1.139 231 L HN -0.185 nan 8.230 nan 0.000 0.490 232 T N -0.536 114.164 114.554 0.244 0.000 2.921 232 T HA 0.440 4.790 4.350 -0.000 0.000 0.297 232 T C -0.610 174.252 174.700 0.271 0.000 1.013 232 T CA -0.246 62.060 62.100 0.342 0.000 0.990 232 T CB 2.908 72.060 68.868 0.474 0.000 1.023 232 T HN -0.140 nan 8.240 nan 0.000 0.447 233 T N 1.902 116.616 114.554 0.267 0.000 2.906 233 T HA 0.752 5.102 4.350 -0.000 0.000 0.295 233 T C -1.931 172.968 174.700 0.332 0.000 1.075 233 T CA -0.632 61.628 62.100 0.267 0.000 1.005 233 T CB 1.075 70.071 68.868 0.214 0.000 1.136 233 T HN 0.483 nan 8.240 nan 0.000 0.498 234 F N 3.741 123.791 119.950 0.167 0.000 2.496 234 F HA 0.632 5.159 4.527 -0.000 0.000 0.341 234 F C -0.798 175.067 175.800 0.107 0.000 1.134 234 F CA -0.962 57.127 58.000 0.150 0.000 0.968 234 F CB 0.825 39.859 39.000 0.056 0.000 1.205 234 F HN 0.436 nan 8.300 nan 0.000 0.436 235 I N 5.916 126.554 120.570 0.112 0.000 2.325 235 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 235 I C -0.439 175.772 176.117 0.157 0.000 1.019 235 I CA -0.393 60.983 61.300 0.127 0.000 1.302 235 I CB 0.670 38.695 38.000 0.042 0.000 1.401 235 I HN 0.532 nan 8.210 nan 0.000 0.485 236 C N 6.609 126.027 119.300 0.197 0.000 2.388 236 C HA 0.540 5.000 4.460 -0.000 0.000 0.362 236 C C 0.455 175.475 174.990 0.050 0.000 1.266 236 C CA -0.563 58.548 59.018 0.156 0.000 2.028 236 C CB 0.466 28.223 27.740 0.029 0.000 2.440 236 C HN 0.475 nan 8.230 nan 0.000 0.547 237 V N 3.008 122.955 119.914 0.055 0.000 2.628 237 V HA 0.773 4.893 4.120 -0.000 0.000 0.306 237 V C 0.126 176.233 176.094 0.021 0.000 1.045 237 V CA -0.355 61.966 62.300 0.035 0.000 0.905 237 V CB 1.375 33.228 31.823 0.050 0.000 0.997 237 V HN 1.166 nan 8.190 nan 0.000 0.436 238 C N 3.863 123.171 119.300 0.013 0.000 3.288 238 C HA 0.850 5.310 4.460 -0.000 0.000 0.318 238 C C -0.622 174.377 174.990 0.015 0.000 1.356 238 C CA -1.008 58.012 59.018 0.003 0.000 1.359 238 C CB 0.937 28.665 27.740 -0.020 0.000 1.688 238 C HN 1.044 nan 8.230 nan 0.000 0.467 239 I N -0.537 120.038 120.570 0.008 0.000 2.822 239 I HA 0.662 4.831 4.170 -0.000 0.000 0.312 239 I C 0.257 176.378 176.117 0.006 0.000 1.011 239 I CA -0.203 61.106 61.300 0.016 0.000 1.105 239 I CB 1.890 39.900 38.000 0.018 0.000 1.291 239 I HN 0.688 nan 8.210 nan 0.000 0.474 240 S N 2.457 118.178 115.700 0.035 0.000 4.120 240 S HA 0.271 4.741 4.470 -0.000 0.000 0.196 240 S C -0.427 174.212 174.600 0.065 0.000 1.447 240 S CA -0.360 57.877 58.200 0.062 0.000 0.939 240 S CB -1.109 62.153 63.200 0.103 0.000 1.496 240 S HN 0.712 nan 8.310 nan 0.000 0.460 241 E N 0.651 120.772 120.200 -0.133 0.000 2.449 241 E HA 0.220 4.570 4.350 -0.000 0.000 0.278 241 E C -0.114 176.180 176.600 -0.510 0.000 0.992 241 E CA -0.899 55.346 56.400 -0.259 0.000 0.807 241 E CB 0.471 30.159 29.700 -0.019 0.000 1.350 241 E HN 0.308 nan 8.360 nan 0.000 0.462 242 F N 0.914 120.493 119.950 -0.617 0.000 2.075 242 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 242 F C 2.024 177.736 175.800 -0.146 0.000 1.113 242 F CA 1.552 59.279 58.000 -0.455 0.000 1.218 242 F CB 0.071 38.920 39.000 -0.252 0.000 0.984 242 F HN 0.470 nan 8.300 nan 0.000 0.472 243 L N -0.344 120.992 121.223 0.189 0.000 2.017 243 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 243 L C 2.602 179.500 176.870 0.047 0.000 1.073 243 L CA 2.290 57.221 54.840 0.151 0.000 0.745 243 L CB -1.317 40.800 42.059 0.097 0.000 0.894 243 L HN 0.269 nan 8.230 nan 0.000 0.432 244 S N -0.995 114.701 115.700 -0.006 0.000 2.356 244 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 244 S C 2.020 176.589 174.600 -0.050 0.000 1.032 244 S CA 1.535 59.721 58.200 -0.023 0.000 1.005 244 S CB -0.620 62.565 63.200 -0.025 0.000 0.867 244 S HN 0.446 nan 8.310 nan 0.000 0.449 245 L N 0.753 121.909 121.223 -0.111 0.000 1.971 245 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 245 L C 1.998 178.754 176.870 -0.190 0.000 1.072 245 L CA 2.134 56.879 54.840 -0.159 0.000 0.758 245 L CB -1.302 40.592 42.059 -0.274 0.000 0.889 245 L HN 0.418 nan 8.230 nan 0.000 0.433 246 Y N 0.117 120.223 120.300 -0.324 0.000 2.293 246 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 246 Y C 2.617 178.440 175.900 -0.129 0.000 1.137 246 Y CA 1.486 59.422 58.100 -0.272 0.000 1.202 246 Y CB -0.286 37.946 38.460 -0.381 0.000 0.990 246 Y HN 0.297 nan 8.280 nan 0.000 0.537 247 E N -0.754 119.473 120.200 0.044 0.000 2.152 247 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 247 E C 2.136 178.724 176.600 -0.021 0.000 0.983 247 E CA 1.391 57.801 56.400 0.017 0.000 0.818 247 E CB -0.508 29.203 29.700 0.019 0.000 0.758 247 E HN 0.419 nan 8.360 nan 0.000 0.467 248 T N 1.529 116.061 114.554 -0.036 0.000 2.746 248 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 248 T C 1.732 176.400 174.700 -0.052 0.000 1.039 248 T CA 1.276 63.347 62.100 -0.049 0.000 1.142 248 T CB -0.125 68.710 68.868 -0.054 0.000 0.866 248 T HN 0.262 nan 8.240 nan 0.000 0.444 249 E N 0.907 121.071 120.200 -0.060 0.000 2.058 249 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 249 E C 2.581 179.146 176.600 -0.059 0.000 0.997 249 E CA 0.974 57.332 56.400 -0.071 0.000 0.801 249 E CB -0.133 29.448 29.700 -0.199 0.000 0.746 249 E HN 0.391 nan 8.360 nan 0.000 0.450 250 R N 0.277 120.748 120.500 -0.048 0.000 2.081 250 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 250 R C 2.480 178.747 176.300 -0.054 0.000 1.131 250 R CA 1.520 57.601 56.100 -0.032 0.000 0.960 250 R CB -0.312 29.984 30.300 -0.006 0.000 0.856 250 R HN 0.256 nan 8.270 nan 0.000 0.436 251 M N 0.659 120.214 119.600 -0.076 0.000 2.117 251 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 251 M C 1.955 178.150 176.300 -0.175 0.000 1.065 251 M CA 1.747 56.967 55.300 -0.133 0.000 1.114 251 M CB -0.029 32.491 32.600 -0.134 0.000 1.361 251 M HN 0.084 nan 8.290 nan 0.000 0.408 252 I N 0.421 120.912 120.570 -0.132 0.000 2.226 252 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 252 I C 2.591 178.674 176.117 -0.056 0.000 1.100 252 I CA 1.111 62.350 61.300 -0.103 0.000 1.374 252 I CB -0.583 37.385 38.000 -0.054 0.000 1.057 252 I HN 0.412 nan 8.210 nan 0.000 0.413 253 Q N 0.374 120.151 119.800 -0.039 0.000 2.084 253 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 253 Q C 2.044 178.030 176.000 -0.022 0.000 0.978 253 Q CA 1.832 57.622 55.803 -0.021 0.000 0.844 253 Q CB -0.359 28.367 28.738 -0.020 0.000 0.898 253 Q HN 0.620 nan 8.270 nan 0.000 0.426 254 E N 0.356 120.537 120.200 -0.032 0.000 2.072 254 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 254 E C 2.138 178.762 176.600 0.040 0.000 0.985 254 E CA 0.497 56.905 56.400 0.014 0.000 0.801 254 E CB -0.049 29.644 29.700 -0.012 0.000 0.750 254 E HN 0.260 nan 8.360 nan 0.000 0.452 255 L N 0.236 121.402 121.223 -0.096 0.000 2.046 255 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 255 L C 2.787 179.645 176.870 -0.020 0.000 1.077 255 L CA 1.231 55.991 54.840 -0.135 0.000 0.747 255 L CB -0.343 41.509 42.059 -0.344 0.000 0.896 255 L HN 0.299 nan 8.230 nan 0.000 0.432 256 M N -0.551 119.042 119.600 -0.013 0.000 2.159 256 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 256 M C 2.548 178.842 176.300 -0.010 0.000 1.063 256 M CA 2.004 57.309 55.300 0.009 0.000 1.110 256 M CB -0.413 32.199 32.600 0.021 0.000 1.374 256 M HN 0.403 nan 8.290 nan 0.000 0.411 257 S N -0.590 115.089 115.700 -0.034 0.000 2.453 257 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 257 S C 1.227 175.667 174.600 -0.266 0.000 1.005 257 S CA 0.750 58.863 58.200 -0.146 0.000 0.949 257 S CB -0.488 62.598 63.200 -0.190 0.000 0.774 257 S HN 0.547 nan 8.310 nan 0.000 0.510 258 Y N 2.130 122.396 120.300 -0.057 0.000 2.571 258 Y HA 0.398 4.948 4.550 -0.000 0.000 0.275 258 Y C 0.579 176.463 175.900 -0.028 0.000 1.179 258 Y CA -0.691 57.380 58.100 -0.048 0.000 1.242 258 Y CB -0.292 38.122 38.460 -0.076 0.000 1.126 258 Y HN 0.179 nan 8.280 nan 0.000 0.524 259 N N 0.032 118.775 118.700 0.071 0.000 2.714 259 N HA -0.266 4.474 4.740 -0.000 0.000 0.250 259 N C -0.129 175.432 175.510 0.085 0.000 1.117 259 N CA 0.867 53.955 53.050 0.063 0.000 0.719 259 N CB -1.341 37.180 38.487 0.057 0.000 1.081 259 N HN 0.457 nan 8.380 nan 0.000 0.557 260 M N 1.273 120.913 119.600 0.068 0.000 2.146 260 M HA 0.119 4.599 4.480 -0.000 0.000 0.357 260 M C 0.180 176.525 176.300 0.076 0.000 1.261 260 M CA -0.266 55.071 55.300 0.060 0.000 1.106 260 M CB 0.667 33.245 32.600 -0.037 0.000 1.612 260 M HN 0.070 nan 8.290 nan 0.000 0.470 261 D N 3.444 123.922 120.400 0.131 0.000 2.389 261 D HA 0.332 4.972 4.640 -0.000 0.000 0.247 261 D C -1.408 175.002 176.300 0.183 0.000 1.128 261 D CA -0.073 54.013 54.000 0.143 0.000 0.884 261 D CB 0.832 41.727 40.800 0.159 0.000 1.194 261 D HN 0.340 nan 8.370 nan 0.000 0.441 262 V N 4.434 124.457 119.914 0.181 0.000 2.525 262 V HA 0.308 4.427 4.120 -0.000 0.000 0.299 262 V C 0.182 176.441 176.094 0.274 0.000 1.034 262 V CA -0.657 61.796 62.300 0.254 0.000 0.863 262 V CB 1.400 33.371 31.823 0.248 0.000 0.999 262 V HN 0.834 nan 8.190 nan 0.000 0.423 263 N N 1.645 120.512 118.700 0.278 0.000 2.129 263 N HA 0.151 4.891 4.740 -0.000 0.000 0.222 263 N C -0.077 175.662 175.510 0.382 0.000 1.303 263 N CA -0.200 52.993 53.050 0.239 0.000 0.897 263 N CB 1.065 39.664 38.487 0.187 0.000 1.093 263 N HN 0.425 nan 8.380 nan 0.000 0.501 264 S N 0.107 116.003 115.700 0.326 0.000 2.536 264 S HA 0.609 5.079 4.470 -0.000 0.000 0.287 264 S C -1.165 173.505 174.600 0.116 0.000 1.101 264 S CA -0.629 57.722 58.200 0.250 0.000 0.950 264 S CB 1.650 64.965 63.200 0.191 0.000 1.056 264 S HN 0.185 nan 8.310 nan 0.000 0.481 265 I N 2.078 122.664 120.570 0.028 0.000 2.499 265 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 265 I C -1.014 175.088 176.117 -0.025 0.000 1.048 265 I CA -0.757 60.484 61.300 -0.099 0.000 1.062 265 I CB 2.049 39.798 38.000 -0.418 0.000 1.238 265 I HN 0.302 nan 8.210 nan 0.000 0.426 266 V N 6.867 126.781 119.914 0.000 0.000 2.394 266 V HA 0.366 4.486 4.120 -0.000 0.000 0.282 266 V C -0.103 176.011 176.094 0.034 0.000 1.031 266 V CA -0.696 61.626 62.300 0.037 0.000 0.881 266 V CB 1.601 33.460 31.823 0.059 0.000 0.982 266 V HN 0.386 nan 8.190 nan 0.000 0.451 267 V N 4.714 124.661 119.914 0.056 0.000 2.347 267 V HA 0.448 4.568 4.120 -0.000 0.000 0.280 267 V C 0.023 176.163 176.094 0.077 0.000 1.021 267 V CA -0.511 61.825 62.300 0.060 0.000 0.847 267 V CB 1.278 33.147 31.823 0.077 0.000 0.990 267 V HN 0.903 nan 8.190 nan 0.000 0.444 268 N N 2.803 121.547 118.700 0.073 0.000 2.432 268 N HA 0.411 5.151 4.740 -0.000 0.000 0.292 268 N C -0.089 175.458 175.510 0.061 0.000 1.193 268 N CA -0.482 52.627 53.050 0.099 0.000 0.878 268 N CB 1.509 40.072 38.487 0.128 0.000 1.252 268 N HN 0.657 nan 8.380 nan 0.000 0.520 269 Q N -0.521 119.316 119.800 0.061 0.000 2.504 269 Q HA -0.175 4.165 4.340 -0.000 0.000 0.274 269 Q C -0.839 175.157 176.000 -0.007 0.000 1.103 269 Q CA 0.376 56.193 55.803 0.023 0.000 0.962 269 Q CB -1.961 26.787 28.738 0.016 0.000 1.322 269 Q HN 0.498 nan 8.270 nan 0.000 0.500 270 L N 0.556 121.742 121.223 -0.062 0.000 2.371 270 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 270 L C 1.623 178.334 176.870 -0.266 0.000 1.124 270 L CA -0.224 54.486 54.840 -0.216 0.000 0.816 270 L CB 0.484 42.204 42.059 -0.566 0.000 1.129 270 L HN 0.209 nan 8.230 nan 0.000 0.448 271 L N 2.349 123.441 121.223 -0.218 0.000 2.298 271 L HA 0.209 4.548 4.340 -0.000 0.000 0.209 271 L C -0.261 176.391 176.870 -0.364 0.000 1.084 271 L CA 0.079 54.825 54.840 -0.156 0.000 0.816 271 L CB 0.009 42.078 42.059 0.017 0.000 0.967 271 L HN 0.406 nan 8.230 nan 0.000 0.460 272 F N -0.796 118.514 119.950 -1.067 0.000 2.183 272 F HA -0.201 4.326 4.527 0.000 0.000 0.318 272 F C 0.812 175.587 175.800 -1.708 0.000 1.197 272 F CA -0.380 56.579 58.000 -1.735 0.000 0.913 272 F CB -0.895 37.704 39.000 -0.669 0.000 4.134 272 F HN 0.069 nan 8.300 nan 0.000 0.138 273 A N 1.572 123.780 122.820 -1.020 0.000 2.587 273 A HA 0.385 4.705 4.320 -0.000 0.000 0.235 273 A C 0.489 177.937 177.584 -0.226 0.000 1.044 273 A CA 1.060 52.845 52.037 -0.420 0.000 0.754 273 A CB -0.328 18.667 19.000 -0.008 0.000 0.968 273 A HN 0.821 nan 8.150 nan 0.000 0.509 281 K N 2.291 122.719 120.400 0.046 0.000 2.057 281 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 281 K C 2.118 178.751 176.600 0.055 0.000 1.049 281 K CA 1.480 57.795 56.287 0.048 0.000 0.931 281 K CB -0.219 32.303 32.500 0.037 0.000 0.714 281 K HN 0.811 nan 8.250 nan 0.000 0.440 282 R N 0.430 120.961 120.500 0.052 0.000 2.083 282 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 282 R C 2.373 178.717 176.300 0.074 0.000 1.137 282 R CA 1.830 57.962 56.100 0.055 0.000 0.951 282 R CB -0.368 29.960 30.300 0.047 0.000 0.851 282 R HN 0.166 nan 8.270 nan 0.000 0.434 283 C N 0.642 119.989 119.300 0.079 0.000 2.429 283 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 283 C C 2.321 177.400 174.990 0.149 0.000 1.262 283 C CA 0.753 59.831 59.018 0.101 0.000 1.733 283 C CB -0.751 27.036 27.740 0.079 0.000 2.010 283 C HN 0.586 nan 8.230 nan 0.000 0.483 284 E N 0.314 120.593 120.200 0.131 0.000 2.085 284 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 284 E C 2.322 179.017 176.600 0.159 0.000 0.994 284 E CA 1.589 58.088 56.400 0.165 0.000 0.801 284 E CB -0.229 29.541 29.700 0.117 0.000 0.743 284 E HN 0.605 nan 8.360 nan 0.000 0.453 285 S N 0.270 116.033 115.700 0.106 0.000 2.368 285 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 285 S C 1.907 176.554 174.600 0.077 0.000 1.029 285 S CA 0.936 59.179 58.200 0.072 0.000 0.988 285 S CB 0.001 63.233 63.200 0.053 0.000 0.838 285 S HN 0.137 nan 8.310 nan 0.000 0.462 286 R N -0.403 120.162 120.500 0.107 0.000 2.092 286 R HA -0.040 4.299 4.340 -0.000 0.000 0.231 286 R C 2.268 178.664 176.300 0.160 0.000 1.119 286 R CA 1.349 57.518 56.100 0.115 0.000 0.970 286 R CB -0.486 29.882 30.300 0.114 0.000 0.864 286 R HN 0.680 nan 8.270 nan 0.000 0.440 287 W N 2.718 124.021 121.300 0.005 0.000 2.402 287 W HA -0.176 4.484 4.660 0.000 0.000 0.286 287 W C 1.727 178.241 176.519 -0.007 0.000 1.221 287 W CA 0.949 58.289 57.345 -0.008 0.000 1.257 287 W CB 0.054 29.518 29.460 0.006 0.000 1.120 287 W HN 0.025 nan 8.180 nan 0.000 0.551 288 K N 0.716 121.047 120.400 -0.116 0.000 2.026 288 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 288 K C 2.321 178.753 176.600 -0.281 0.000 1.048 288 K CA 1.987 58.133 56.287 -0.236 0.000 0.929 288 K CB -0.701 31.747 32.500 -0.086 0.000 0.713 288 K HN 0.139 nan 8.250 nan 0.000 0.439 289 M N 0.914 120.420 119.600 -0.157 0.000 2.059 289 M HA -0.268 4.212 4.480 -0.000 0.000 0.259 289 M C 2.105 178.311 176.300 -0.156 0.000 1.072 289 M CA 1.817 57.040 55.300 -0.129 0.000 1.117 289 M CB -0.201 32.421 32.600 0.036 0.000 1.320 289 M HN 0.233 nan 8.290 nan 0.000 0.408 290 Q N 0.115 119.849 119.800 -0.110 0.000 2.096 290 Q HA -0.286 4.053 4.340 -0.000 0.000 0.208 290 Q C 2.103 177.880 176.000 -0.371 0.000 0.993 290 Q CA 2.223 57.958 55.803 -0.113 0.000 0.862 290 Q CB -0.428 28.317 28.738 0.013 0.000 0.915 290 Q HN 0.565 nan 8.270 nan 0.000 0.416 291 K N 1.121 121.007 120.400 -0.856 0.000 2.283 291 K HA -0.163 4.157 4.320 -0.000 0.000 0.202 291 K C 2.052 178.396 176.600 -0.427 0.000 1.048 291 K CA 0.968 56.758 56.287 -0.828 0.000 0.948 291 K CB 0.060 31.856 32.500 -1.173 0.000 0.742 291 K HN 0.023 nan 8.250 nan 0.000 0.458 292 K N -0.322 119.828 120.400 -0.417 0.000 2.025 292 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 292 K C 1.545 177.945 176.600 -0.334 0.000 1.049 292 K CA 1.404 57.453 56.287 -0.396 0.000 0.933 292 K CB -0.132 32.050 32.500 -0.530 0.000 0.714 292 K HN 0.100 nan 8.250 nan 0.000 0.438 293 Y N 0.624 120.862 120.300 -0.102 0.000 2.337 293 Y HA -0.086 4.464 4.550 -0.000 0.000 0.293 293 Y C 2.013 177.872 175.900 -0.069 0.000 1.123 293 Y CA 0.333 58.394 58.100 -0.065 0.000 1.201 293 Y CB -0.374 38.068 38.460 -0.031 0.000 1.011 293 Y HN 0.068 nan 8.280 nan 0.000 0.545 294 L N 0.501 121.749 121.223 0.041 0.000 2.042 294 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 294 L C 1.603 178.484 176.870 0.018 0.000 1.076 294 L CA 1.912 56.769 54.840 0.030 0.000 0.749 294 L CB -0.860 41.192 42.059 -0.011 0.000 0.893 294 L HN 0.094 nan 8.230 nan 0.000 0.432 295 D N -1.052 119.325 120.400 -0.038 0.000 2.144 295 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 295 D C 2.226 178.507 176.300 -0.031 0.000 0.984 295 D CA 1.132 55.112 54.000 -0.033 0.000 0.834 295 D CB -0.066 40.693 40.800 -0.070 0.000 0.955 295 D HN 0.513 nan 8.370 nan 0.000 0.465 296 Q N -0.344 119.436 119.800 -0.034 0.000 2.079 296 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 296 Q C 2.338 178.277 176.000 -0.102 0.000 0.974 296 Q CA 0.908 56.678 55.803 -0.055 0.000 0.840 296 Q CB -0.116 28.612 28.738 -0.017 0.000 0.898 296 Q HN 0.329 nan 8.270 nan 0.000 0.430 297 M N 0.102 119.675 119.600 -0.044 0.000 2.108 297 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 297 M C 2.272 178.583 176.300 0.018 0.000 1.066 297 M CA 1.563 56.854 55.300 -0.015 0.000 1.107 297 M CB -0.667 32.042 32.600 0.182 0.000 1.356 297 M HN 0.372 nan 8.290 nan 0.000 0.406 298 G N 0.081 108.908 108.800 0.044 0.000 2.469 298 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.220 298 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.220 298 G C 1.394 176.305 174.900 0.018 0.000 1.136 298 G CA 1.268 46.405 45.100 0.062 0.000 0.759 298 G HN 0.587 nan 8.290 nan 0.000 0.562 299 E N -0.042 120.132 120.200 -0.043 0.000 2.033 299 E HA 0.012 4.362 4.350 -0.000 0.000 0.189 299 E C 2.579 179.098 176.600 -0.135 0.000 0.979 299 E CA 0.221 56.581 56.400 -0.066 0.000 0.802 299 E CB -0.225 29.432 29.700 -0.072 0.000 0.763 299 E HN 0.400 nan 8.360 nan 0.000 0.449 300 L N 0.076 121.120 121.223 -0.299 0.000 2.081 300 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 300 L C 1.219 177.777 176.870 -0.519 0.000 1.080 300 L CA 1.179 55.682 54.840 -0.561 0.000 0.754 300 L CB -0.172 41.253 42.059 -1.057 0.000 0.893 300 L HN 0.290 nan 8.230 nan 0.000 0.433 301 Y N -1.276 119.012 120.300 -0.019 0.000 2.720 301 Y HA 0.135 4.685 4.550 -0.000 0.000 0.277 301 Y C 1.672 177.677 175.900 0.175 0.000 1.144 301 Y CA -0.842 57.283 58.100 0.042 0.000 1.221 301 Y CB -0.545 37.846 38.460 -0.115 0.000 1.163 301 Y HN 0.121 nan 8.280 nan 0.000 0.537 302 E N 0.246 120.567 120.200 0.203 0.000 2.171 302 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 302 E C 0.487 177.156 176.600 0.115 0.000 0.997 302 E CA 1.528 58.006 56.400 0.129 0.000 0.810 302 E CB 0.094 29.832 29.700 0.064 0.000 0.738 302 E HN 0.419 nan 8.360 nan 0.000 0.467 303 D N -1.187 119.314 120.400 0.170 0.000 2.325 303 D HA 0.070 4.710 4.640 -0.000 0.000 0.225 303 D C -0.640 175.551 176.300 -0.181 0.000 1.096 303 D CA 0.359 54.341 54.000 -0.030 0.000 0.844 303 D CB 0.094 40.828 40.800 -0.110 0.000 0.925 303 D HN 0.169 nan 8.370 nan 0.000 0.513 304 Y N -0.539 119.751 120.300 -0.016 0.000 2.602 304 Y HA 0.276 4.825 4.550 -0.000 0.000 0.342 304 Y C 0.733 176.555 175.900 -0.130 0.000 1.029 304 Y CA -1.272 56.798 58.100 -0.049 0.000 1.080 304 Y CB 1.161 39.646 38.460 0.041 0.000 1.284 304 Y HN -0.094 nan 8.280 nan 0.000 0.485 305 H N 2.665 121.858 119.070 0.205 0.000 2.878 305 H HA 0.166 4.722 4.556 -0.000 0.000 0.290 305 H C -1.032 174.374 175.328 0.129 0.000 1.065 305 H CA -0.050 56.081 56.048 0.138 0.000 1.477 305 H CB 1.031 30.852 29.762 0.098 0.000 1.484 305 H HN 0.295 nan 8.280 nan 0.000 0.504 306 L N 5.584 126.931 121.223 0.207 0.000 2.318 306 L HA 0.217 4.557 4.340 -0.000 0.000 0.277 306 L C -0.815 176.145 176.870 0.150 0.000 1.008 306 L CA -0.624 54.305 54.840 0.149 0.000 0.846 306 L CB 0.978 43.135 42.059 0.163 0.000 1.220 306 L HN 0.241 nan 8.230 nan 0.000 0.423 307 V N 4.624 124.612 119.914 0.124 0.000 2.406 307 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 307 V C 0.009 176.183 176.094 0.133 0.000 1.043 307 V CA -0.703 61.670 62.300 0.121 0.000 0.915 307 V CB 1.018 32.890 31.823 0.081 0.000 0.988 307 V HN 0.580 nan 8.190 nan 0.000 0.466 308 K N 5.645 126.157 120.400 0.187 0.000 2.263 308 K HA 0.606 4.926 4.320 -0.000 0.000 0.272 308 K C -0.546 176.207 176.600 0.256 0.000 1.033 308 K CA -0.197 56.244 56.287 0.256 0.000 0.884 308 K CB 0.998 33.743 32.500 0.409 0.000 1.107 308 K HN 0.452 nan 8.250 nan 0.000 0.460 309 M N 5.074 124.770 119.600 0.160 0.000 2.294 309 M HA 0.380 4.860 4.480 -0.000 0.000 0.335 309 M C -2.453 173.884 176.300 0.062 0.000 1.079 309 M CA -3.021 52.306 55.300 0.044 0.000 0.982 309 M CB 1.441 34.054 32.600 0.020 0.000 1.651 309 M HN 0.344 nan 8.290 nan 0.000 0.437 310 P HA 0.214 nan 4.420 nan 0.000 0.282 310 P C -0.475 176.816 177.300 -0.016 0.000 1.249 310 P CA -0.724 62.344 63.100 -0.054 0.000 0.806 310 P CB 1.056 32.461 31.700 -0.492 0.000 0.984 311 L N 3.252 124.466 121.223 -0.014 0.000 2.559 311 L HA 0.042 4.382 4.340 -0.000 0.000 0.274 311 L C -0.099 176.722 176.870 -0.081 0.000 1.205 311 L CA 0.648 55.469 54.840 -0.030 0.000 0.907 311 L CB -0.685 41.356 42.059 -0.029 0.000 1.153 311 L HN 0.239 nan 8.230 nan 0.000 0.490 312 L N 4.098 125.268 121.223 -0.088 0.000 2.416 312 L HA 0.438 4.778 4.340 -0.000 0.000 0.263 312 L C 1.462 178.238 176.870 -0.157 0.000 1.065 312 L CA -0.293 54.462 54.840 -0.142 0.000 0.798 312 L CB 0.738 42.743 42.059 -0.089 0.000 1.267 312 L HN 0.716 nan 8.230 nan 0.000 0.467 313 G N -0.940 107.734 108.800 -0.211 0.000 2.848 313 G HA2 0.084 4.044 3.960 -0.000 0.000 0.208 313 G HA3 0.084 4.044 3.960 -0.000 0.000 0.208 313 G C 0.002 174.873 174.900 -0.049 0.000 1.152 313 G CA 0.200 45.216 45.100 -0.139 0.000 0.789 313 G HN 0.484 nan 8.290 nan 0.000 0.531 314 C N -0.433 118.830 119.300 -0.062 0.000 3.292 314 C HA 0.439 4.899 4.460 -0.000 0.000 0.338 314 C C -0.210 174.736 174.990 -0.073 0.000 1.323 314 C CA -1.156 57.834 59.018 -0.045 0.000 1.232 314 C CB 1.056 28.780 27.740 -0.027 0.000 1.517 314 C HN 0.649 nan 8.230 nan 0.000 0.470 315 E N 2.544 122.703 120.200 -0.069 0.000 2.438 315 E HA 0.227 4.577 4.350 -0.000 0.000 0.261 315 E C -0.720 175.808 176.600 -0.120 0.000 1.103 315 E CA 0.034 56.377 56.400 -0.095 0.000 0.959 315 E CB 0.351 30.009 29.700 -0.070 0.000 0.958 315 E HN 0.453 nan 8.360 nan 0.000 0.447 316 I N 2.210 122.676 120.570 -0.173 0.000 2.337 316 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 316 I C 0.033 176.045 176.117 -0.175 0.000 1.041 316 I CA -0.283 60.894 61.300 -0.206 0.000 1.199 316 I CB -0.130 37.644 38.000 -0.376 0.000 1.370 316 I HN 0.519 nan 8.210 nan 0.000 0.470 317 R N 3.305 123.725 120.500 -0.132 0.000 2.673 317 R HA 0.760 5.100 4.340 -0.000 0.000 0.281 317 R C -0.248 175.979 176.300 -0.122 0.000 0.991 317 R CA -0.926 55.100 56.100 -0.123 0.000 0.896 317 R CB 2.703 32.959 30.300 -0.073 0.000 1.201 317 R HN 0.785 nan 8.270 nan 0.000 0.457 318 G N 0.108 108.813 108.800 -0.158 0.000 2.675 318 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 318 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 318 G C 0.295 175.078 174.900 -0.195 0.000 1.215 318 G CA -0.535 44.489 45.100 -0.127 0.000 0.777 318 G HN 0.335 nan 8.290 nan 0.000 0.638 319 V N 0.794 120.629 119.914 -0.133 0.000 2.407 319 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 319 V C 2.676 178.727 176.094 -0.072 0.000 1.055 319 V CA 2.940 65.169 62.300 -0.117 0.000 1.049 319 V CB -0.463 31.384 31.823 0.041 0.000 0.662 319 V HN 0.874 nan 8.190 nan 0.000 0.455 320 E N 0.855 121.031 120.200 -0.040 0.000 2.051 320 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 320 E C 2.080 178.667 176.600 -0.022 0.000 0.991 320 E CA 1.473 57.861 56.400 -0.020 0.000 0.799 320 E CB -0.255 29.440 29.700 -0.008 0.000 0.748 320 E HN 0.550 nan 8.360 nan 0.000 0.449 321 N N -0.083 118.595 118.700 -0.038 0.000 2.188 321 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 321 N C 1.853 177.355 175.510 -0.013 0.000 1.018 321 N CA 0.806 53.841 53.050 -0.024 0.000 0.858 321 N CB -0.210 38.249 38.487 -0.048 0.000 0.989 321 N HN 0.220 nan 8.380 nan 0.000 0.426 322 L N 1.095 122.271 121.223 -0.077 0.000 2.083 322 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 322 L C 2.477 179.360 176.870 0.022 0.000 1.083 322 L CA 1.120 55.925 54.840 -0.058 0.000 0.752 322 L CB -0.326 41.603 42.059 -0.217 0.000 0.899 322 L HN 0.169 nan 8.230 nan 0.000 0.433 323 K N 0.712 121.105 120.400 -0.011 0.000 2.032 323 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 323 K C 2.134 178.736 176.600 0.003 0.000 1.048 323 K CA 1.534 57.816 56.287 -0.008 0.000 0.927 323 K CB 0.042 32.532 32.500 -0.016 0.000 0.712 323 K HN 0.182 nan 8.250 nan 0.000 0.441 324 K N -0.281 120.136 120.400 0.029 0.000 2.063 324 K HA -0.178 4.141 4.320 -0.000 0.000 0.208 324 K C 2.074 178.736 176.600 0.103 0.000 1.048 324 K CA 1.620 57.936 56.287 0.048 0.000 0.928 324 K CB -0.315 32.229 32.500 0.073 0.000 0.713 324 K HN 0.148 nan 8.250 nan 0.000 0.442 325 F N 2.258 122.201 119.950 -0.011 0.000 2.134 325 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 325 F C 2.490 178.296 175.800 0.010 0.000 1.097 325 F CA 1.794 59.802 58.000 0.013 0.000 1.264 325 F CB -0.488 38.497 39.000 -0.025 0.000 1.001 325 F HN 0.028 nan 8.300 nan 0.000 0.479 326 S N -0.011 115.686 115.700 -0.005 0.000 2.442 326 S HA -0.278 4.192 4.470 -0.000 0.000 0.236 326 S C 2.141 176.628 174.600 -0.187 0.000 1.007 326 S CA 1.243 59.379 58.200 -0.107 0.000 0.965 326 S CB -0.857 62.320 63.200 -0.039 0.000 0.773 326 S HN 0.615 nan 8.310 nan 0.000 0.504 327 K N 0.499 120.762 120.400 -0.229 0.000 2.063 327 K HA -0.106 4.213 4.320 -0.000 0.000 0.208 327 K C 1.007 177.298 176.600 -0.516 0.000 1.048 327 K CA 1.617 57.666 56.287 -0.397 0.000 0.928 327 K CB -0.347 31.832 32.500 -0.536 0.000 0.713 327 K HN 0.467 nan 8.250 nan 0.000 0.442 328 F N 0.891 120.739 119.950 -0.169 0.000 2.797 328 F HA 0.152 4.679 4.527 -0.000 0.000 0.302 328 F C 1.429 177.116 175.800 -0.188 0.000 1.130 328 F CA 0.150 58.062 58.000 -0.147 0.000 1.387 328 F CB 0.127 39.052 39.000 -0.126 0.000 1.107 328 F HN -0.035 nan 8.300 nan 0.000 0.577 329 L N -0.740 120.400 121.223 -0.138 0.000 2.313 329 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 329 L C 1.677 178.512 176.870 -0.059 0.000 1.119 329 L CA 0.926 55.700 54.840 -0.110 0.000 0.809 329 L CB -0.181 41.794 42.059 -0.140 0.000 0.933 329 L HN 0.218 nan 8.230 nan 0.000 0.449 330 L N -1.440 119.734 121.223 -0.082 0.000 2.672 330 L HA 0.172 4.512 4.340 -0.000 0.000 0.236 330 L C 0.697 177.537 176.870 -0.049 0.000 1.092 330 L CA 0.129 54.926 54.840 -0.073 0.000 0.887 330 L CB 0.371 42.371 42.059 -0.099 0.000 1.168 330 L HN 0.021 nan 8.230 nan 0.000 0.502 331 K N 1.285 121.662 120.400 -0.039 0.000 2.443 331 K HA 0.414 4.734 4.320 -0.000 0.000 0.252 331 K C -2.695 174.009 176.600 0.173 0.000 0.933 331 K CA -1.915 54.382 56.287 0.018 0.000 0.792 331 K CB 2.554 35.016 32.500 -0.064 0.000 1.185 331 K HN -0.315 nan 8.250 nan 0.000 0.425 332 P HA -0.067 nan 4.420 nan 0.000 0.267 332 P C -1.353 176.096 177.300 0.248 0.000 1.209 332 P CA -0.016 63.194 63.100 0.184 0.000 0.763 332 P CB 0.061 31.824 31.700 0.105 0.000 0.816 333 Y N 3.501 123.841 120.300 0.067 0.000 2.465 333 Y HA 0.174 4.724 4.550 0.000 0.000 0.331 333 Y C 0.169 175.863 175.900 -0.343 0.000 1.102 333 Y CA -0.056 57.876 58.100 -0.281 0.000 1.358 333 Y CB 0.196 38.361 38.460 -0.493 0.000 1.213 333 Y HN 0.270 nan 8.280 nan 0.000 0.525 334 D N 9.163 129.028 120.400 -0.891 0.000 2.441 334 D HA 0.275 4.915 4.640 -0.000 0.000 0.231 334 D C -2.042 173.533 176.300 -1.209 0.000 1.073 334 D CA -2.682 50.845 54.000 -0.790 0.000 0.850 334 D CB 1.793 42.359 40.800 -0.390 0.000 1.062 334 D HN 0.334 nan 8.370 nan 0.000 0.524 335 P HA -0.110 nan 4.420 nan 0.000 0.220 335 P C 0.832 177.831 177.300 -0.501 0.000 1.148 335 P CA 0.850 63.361 63.100 -0.982 0.000 0.803 335 P CB 0.526 31.751 31.700 -0.791 0.000 0.782 336 K N -0.564 119.600 120.400 -0.393 0.000 2.217 336 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 336 K C 1.979 178.463 176.600 -0.194 0.000 1.051 336 K CA 1.243 57.394 56.287 -0.226 0.000 0.952 336 K CB -0.079 32.322 32.500 -0.165 0.000 0.736 336 K HN 0.079 nan 8.250 nan 0.000 0.453 337 A N 0.276 122.943 122.820 -0.255 0.000 2.138 337 A HA 0.051 4.371 4.320 -0.000 0.000 0.203 337 A C 0.742 178.234 177.584 -0.153 0.000 1.286 337 A CA 0.212 52.149 52.037 -0.166 0.000 0.929 337 A CB 0.520 19.441 19.000 -0.132 0.000 0.975 337 A HN 0.035 nan 8.150 nan 0.000 0.480 338 D N 0.105 120.321 120.400 -0.306 0.000 2.395 338 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 338 D C 1.609 177.862 176.300 -0.078 0.000 1.110 338 D CA 0.918 54.789 54.000 -0.215 0.000 0.835 338 D CB 0.292 40.805 40.800 -0.478 0.000 0.965 338 D HN 0.469 nan 8.370 nan 0.000 0.505 339 S N 0.039 115.699 115.700 -0.067 0.000 2.547 339 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 339 S C 1.317 176.021 174.600 0.173 0.000 0.980 339 S CA 0.428 58.680 58.200 0.087 0.000 0.941 339 S CB 0.089 63.337 63.200 0.080 0.000 0.763 339 S HN -0.096 nan 8.310 nan 0.000 0.532 340 D N 1.779 122.289 120.400 0.182 0.000 2.182 340 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 340 D C 1.596 178.018 176.300 0.204 0.000 0.986 340 D CA 0.712 54.858 54.000 0.244 0.000 0.847 340 D CB -0.464 40.438 40.800 0.170 0.000 0.942 340 D HN 0.476 nan 8.370 nan 0.000 0.467 341 I N 0.437 121.102 120.570 0.159 0.000 2.248 341 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 341 I C 2.018 178.121 176.117 -0.024 0.000 1.107 341 I CA 0.979 62.356 61.300 0.128 0.000 1.373 341 I CB -0.169 37.960 38.000 0.215 0.000 1.055 341 I HN -0.151 nan 8.210 nan 0.000 0.418 342 V N 0.188 119.980 119.914 -0.203 0.000 2.453 342 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 342 V C 1.802 177.495 176.094 -0.668 0.000 1.068 342 V CA 2.187 64.151 62.300 -0.560 0.000 1.070 342 V CB -0.874 30.392 31.823 -0.929 0.000 0.664 342 V HN 0.423 nan 8.190 nan 0.000 0.461 343 F N -1.007 118.969 119.950 0.043 0.000 2.682 343 F HA 0.276 4.803 4.527 -0.000 0.000 0.308 343 F C 1.439 177.260 175.800 0.035 0.000 1.093 343 F CA -0.047 57.973 58.000 0.032 0.000 1.244 343 F CB -0.090 38.926 39.000 0.026 0.000 1.052 343 F HN 0.128 nan 8.300 nan 0.000 0.573 344 D N 0.693 121.183 120.400 0.150 0.000 2.340 344 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 344 D C 0.279 176.626 176.300 0.079 0.000 1.039 344 D CA 0.459 54.532 54.000 0.121 0.000 0.866 344 D CB 0.152 41.025 40.800 0.123 0.000 0.913 344 D HN 0.136 nan 8.370 nan 0.000 0.523 345 L N 1.291 122.549 121.223 0.059 0.000 2.290 345 L HA 0.372 4.712 4.340 -0.000 0.000 0.284 345 L C 0.578 177.465 176.870 0.029 0.000 1.078 345 L CA -0.386 54.473 54.840 0.032 0.000 0.815 345 L CB 1.325 43.388 42.059 0.005 0.000 1.162 345 L HN 0.092 nan 8.230 nan 0.000 0.435 346 E N 0.000 120.212 120.200 0.020 0.000 2.725 346 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 346 E CA 0.000 56.410 56.400 0.017 0.000 0.976 346 E CB 0.000 29.711 29.700 0.019 0.000 0.812 346 E HN 0.000 nan 8.360 nan 0.000 0.440