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 2bxr_1_B DATA FIRST_RESID 12 DATA SEQUENCE HMFDVVVIGG GISGLSAAKL LTEYGVSVLV LEARDRVGGR TYTIRNEHVD DATA SEQUENCE YVDVGGAYVG PTQNRILRLS KELGIETYKV NVSERLVQYV KGKTYPFRGX DATA SEQUENCE XXXXWNPIAY LDYNNLWRTI DNMGKEIPTD APWEAQHADK WDKMTMKELI DATA SEQUENCE DKICWTKTAR RFAYLFVNIN VTSEPHEVSA LWFLWYVKQC GGTTRIFSVX DATA SEQUENCE XXGQERKFVG GSGQVSERIM DLLGDQVKLN HPVTHVDQSS DNIIIETLNH DATA SEQUENCE EHYECKYVIN AIPPTLTAKI HFRPELPAER NQLIQRLPMG AVIKCMMYYK DATA SEQUENCE EAFWKKKDYC GCMIIEDEDA PISITLDDTK PDGSLPAIMG FILARKADRL DATA SEQUENCE AKLHKEIRKK KICELYAKVL GSQEALHPVH YEEKNWCEEQ YSGGCYTAYF DATA SEQUENCE PPGIMTQYGR VIRQPVGRIF FAGTETATKW SGYMEGAVEA GERAAREVLN DATA SEQUENCE GLG 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.404 175.328 0.126 0.000 0.993 12 H CA 0.000 56.127 56.048 0.132 0.000 1.023 12 H CB 0.000 29.755 29.762 -0.013 0.000 1.292 13 M N 1.750 121.030 119.600 -0.533 0.000 2.180 13 M HA 0.616 5.095 4.480 -0.003 0.000 0.350 13 M C -1.909 173.986 176.300 -0.674 0.000 1.125 13 M CA -0.536 54.468 55.300 -0.493 0.000 1.031 13 M CB 0.452 32.689 32.600 -0.605 0.000 1.623 13 M HN 0.162 nan 8.290 nan 0.000 0.451 14 F N 1.659 121.604 119.950 -0.009 0.000 2.662 14 F HA 0.374 4.899 4.527 -0.003 0.000 0.312 14 F C 0.830 176.647 175.800 0.029 0.000 1.113 14 F CA -0.712 57.300 58.000 0.019 0.000 0.951 14 F CB 1.463 40.487 39.000 0.039 0.000 1.344 14 F HN 0.532 nan 8.300 nan 0.000 0.462 15 D N 0.161 120.718 120.400 0.262 0.000 2.103 15 D HA 0.002 4.640 4.640 -0.003 0.000 0.199 15 D C 0.120 176.553 176.300 0.222 0.000 0.978 15 D CA 1.602 55.719 54.000 0.194 0.000 0.829 15 D CB 0.548 41.449 40.800 0.168 0.000 0.981 15 D HN 0.167 nan 8.370 nan 0.000 0.464 16 V N -0.282 119.753 119.914 0.203 0.000 2.876 16 V HA 0.513 4.631 4.120 -0.003 0.000 0.312 16 V C -0.911 175.228 176.094 0.075 0.000 1.085 16 V CA -0.723 61.676 62.300 0.165 0.000 0.945 16 V CB 2.601 34.511 31.823 0.144 0.000 1.017 16 V HN -0.218 nan 8.190 nan 0.000 0.428 17 V N 5.572 125.521 119.914 0.057 0.000 2.483 17 V HA 0.551 4.670 4.120 -0.003 0.000 0.295 17 V C -0.179 175.894 176.094 -0.035 0.000 1.035 17 V CA -0.441 61.835 62.300 -0.040 0.000 0.896 17 V CB 1.872 33.680 31.823 -0.025 0.000 0.986 17 V HN 0.802 nan 8.190 nan 0.000 0.447 18 V N 6.280 126.141 119.914 -0.088 0.000 2.347 18 V HA 0.433 4.552 4.120 -0.003 0.000 0.280 18 V C -0.003 176.046 176.094 -0.076 0.000 1.021 18 V CA -0.424 61.838 62.300 -0.063 0.000 0.847 18 V CB 1.513 33.299 31.823 -0.063 0.000 0.990 18 V HN 0.657 nan 8.190 nan 0.000 0.444 19 I N 5.010 125.553 120.570 -0.044 0.000 2.363 19 I HA 0.605 4.774 4.170 -0.003 0.000 0.292 19 I C 0.901 177.003 176.117 -0.026 0.000 1.075 19 I CA 0.277 61.553 61.300 -0.041 0.000 1.333 19 I CB 0.430 38.423 38.000 -0.011 0.000 1.415 19 I HN 0.860 nan 8.210 nan 0.000 0.502 20 G N 3.877 112.648 108.800 -0.047 0.000 3.225 20 G HA2 0.029 3.988 3.960 -0.003 0.000 0.686 20 G HA3 0.029 3.988 3.960 -0.003 0.000 0.686 20 G C -0.107 174.775 174.900 -0.029 0.000 1.105 20 G CA -0.535 44.548 45.100 -0.028 0.000 0.831 20 G HN 1.028 nan 8.290 nan 0.000 0.578 21 G N 1.018 109.797 108.800 -0.035 0.000 4.699 21 G HA2 0.717 4.676 3.960 -0.003 0.000 0.308 21 G HA3 0.717 4.676 3.960 -0.003 0.000 0.308 21 G C 0.772 175.670 174.900 -0.004 0.000 1.399 21 G CA 0.865 45.946 45.100 -0.031 0.000 1.221 21 G HN 1.284 nan 8.290 nan 0.000 0.596 22 G N -0.082 108.730 108.800 0.019 0.000 2.531 22 G HA2 0.393 4.352 3.960 -0.003 0.000 0.281 22 G HA3 0.393 4.352 3.960 -0.003 0.000 0.281 22 G C 1.179 176.100 174.900 0.035 0.000 1.382 22 G CA -0.823 44.301 45.100 0.040 0.000 1.045 22 G HN 0.180 nan 8.290 nan 0.000 0.533 23 I N -0.462 120.135 120.570 0.046 0.000 2.264 23 I HA -0.197 3.971 4.170 -0.003 0.000 0.248 23 I C 2.987 179.131 176.117 0.046 0.000 1.111 23 I CA 1.472 62.796 61.300 0.040 0.000 1.382 23 I CB -0.096 37.934 38.000 0.050 0.000 1.060 23 I HN 0.439 nan 8.210 nan 0.000 0.418 24 S N 0.592 116.330 115.700 0.064 0.000 2.345 24 S HA -0.112 4.356 4.470 -0.003 0.000 0.220 24 S C 2.149 176.778 174.600 0.049 0.000 1.031 24 S CA 1.580 59.823 58.200 0.071 0.000 0.996 24 S CB -0.652 62.608 63.200 0.100 0.000 0.882 24 S HN 0.559 nan 8.310 nan 0.000 0.445 25 G N 1.520 110.343 108.800 0.038 0.000 2.440 25 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.218 25 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.218 25 G C 1.403 176.301 174.900 -0.002 0.000 1.154 25 G CA 0.895 46.003 45.100 0.013 0.000 0.767 25 G HN 0.505 nan 8.290 nan 0.000 0.552 26 L N 0.707 121.928 121.223 -0.003 0.000 2.141 26 L HA -0.068 4.270 4.340 -0.003 0.000 0.209 26 L C 3.174 180.042 176.870 -0.004 0.000 1.094 26 L CA 1.074 55.906 54.840 -0.013 0.000 0.763 26 L CB -0.260 41.789 42.059 -0.015 0.000 0.908 26 L HN 0.182 nan 8.230 nan 0.000 0.437 27 S N -0.081 115.625 115.700 0.010 0.000 2.355 27 S HA -0.133 4.336 4.470 -0.003 0.000 0.222 27 S C 2.245 176.856 174.600 0.018 0.000 1.031 27 S CA 1.070 59.280 58.200 0.017 0.000 0.993 27 S CB -0.292 62.927 63.200 0.032 0.000 0.859 27 S HN 0.488 nan 8.310 nan 0.000 0.453 28 A N 2.026 124.856 122.820 0.016 0.000 1.873 28 A HA -0.066 4.253 4.320 -0.003 0.000 0.218 28 A C 2.404 179.988 177.584 0.001 0.000 1.193 28 A CA 2.056 54.096 52.037 0.006 0.000 0.629 28 A CB -1.372 17.629 19.000 0.001 0.000 0.826 28 A HN 0.537 nan 8.150 nan 0.000 0.447 29 A N -0.493 122.322 122.820 -0.008 0.000 1.883 29 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 29 A C 2.183 179.769 177.584 0.004 0.000 1.186 29 A CA 2.216 54.244 52.037 -0.014 0.000 0.624 29 A CB -0.526 18.452 19.000 -0.036 0.000 0.822 29 A HN 0.585 nan 8.150 nan 0.000 0.444 30 K N -0.930 119.473 120.400 0.005 0.000 2.026 30 K HA -0.151 4.167 4.320 -0.003 0.000 0.208 30 K C 1.956 178.577 176.600 0.035 0.000 1.048 30 K CA 1.560 57.854 56.287 0.011 0.000 0.929 30 K CB -0.305 32.197 32.500 0.003 0.000 0.713 30 K HN 0.320 nan 8.250 nan 0.000 0.439 31 L N 1.923 123.177 121.223 0.053 0.000 1.976 31 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 31 L C 2.164 179.144 176.870 0.183 0.000 1.071 31 L CA 1.534 56.442 54.840 0.114 0.000 0.746 31 L CB -0.712 41.412 42.059 0.107 0.000 0.890 31 L HN 0.238 nan 8.230 nan 0.000 0.432 32 L N -1.068 120.219 121.223 0.107 0.000 2.064 32 L HA -0.335 4.004 4.340 -0.003 0.000 0.216 32 L C 2.299 179.245 176.870 0.126 0.000 1.077 32 L CA 2.054 56.952 54.840 0.097 0.000 0.766 32 L CB -1.242 40.832 42.059 0.025 0.000 0.890 32 L HN 0.376 nan 8.230 nan 0.000 0.435 33 T N -1.271 113.332 114.554 0.081 0.000 2.708 33 T HA -0.149 4.199 4.350 -0.003 0.000 0.266 33 T C 1.708 176.439 174.700 0.052 0.000 1.037 33 T CA 1.089 63.225 62.100 0.061 0.000 1.146 33 T CB -0.200 68.687 68.868 0.032 0.000 0.865 33 T HN 0.332 nan 8.240 nan 0.000 0.435 34 E N 0.750 120.969 120.200 0.032 0.000 2.219 34 E HA -0.143 4.206 4.350 -0.003 0.000 0.198 34 E C 1.162 177.671 176.600 -0.152 0.000 0.998 34 E CA 1.215 57.571 56.400 -0.073 0.000 0.818 34 E CB -0.297 29.324 29.700 -0.132 0.000 0.741 34 E HN 0.686 nan 8.360 nan 0.000 0.477 35 Y N -0.225 120.073 120.300 -0.005 0.000 2.493 35 Y HA 0.242 4.790 4.550 -0.003 0.000 0.275 35 Y C 1.474 177.376 175.900 0.004 0.000 1.183 35 Y CA 0.327 58.424 58.100 -0.004 0.000 1.258 35 Y CB 0.630 39.082 38.460 -0.013 0.000 1.108 35 Y HN 0.100 nan 8.280 nan 0.000 0.521 36 G N 0.432 109.298 108.800 0.110 0.000 2.160 36 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.251 36 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.251 36 G C -0.200 174.756 174.900 0.093 0.000 1.008 36 G CA 0.234 45.384 45.100 0.082 0.000 0.724 36 G HN 0.137 nan 8.290 nan 0.000 0.514 37 V N 0.414 120.392 119.914 0.107 0.000 2.546 37 V HA 0.597 4.715 4.120 -0.003 0.000 0.284 37 V C 1.098 177.259 176.094 0.111 0.000 1.050 37 V CA 0.224 62.583 62.300 0.099 0.000 0.981 37 V CB 1.803 33.674 31.823 0.081 0.000 0.990 37 V HN 0.428 nan 8.190 nan 0.000 0.474 38 S N 4.162 119.946 115.700 0.140 0.000 2.416 38 S HA 0.397 4.866 4.470 -0.003 0.000 0.302 38 S C -0.420 174.343 174.600 0.272 0.000 1.120 38 S CA -0.478 57.855 58.200 0.222 0.000 1.067 38 S CB -0.174 63.156 63.200 0.215 0.000 1.057 38 S HN 0.496 nan 8.310 nan 0.000 0.518 39 V N 6.482 126.494 119.914 0.163 0.000 2.581 39 V HA 0.627 4.745 4.120 -0.003 0.000 0.303 39 V C -0.184 175.708 176.094 -0.336 0.000 1.041 39 V CA -0.957 61.332 62.300 -0.018 0.000 0.907 39 V CB 1.509 33.313 31.823 -0.032 0.000 0.994 39 V HN 0.746 nan 8.190 nan 0.000 0.442 40 L N 4.746 125.627 121.223 -0.570 0.000 2.362 40 L HA 0.808 5.147 4.340 -0.003 0.000 0.271 40 L C -0.862 175.745 176.870 -0.438 0.000 1.002 40 L CA -0.191 54.162 54.840 -0.811 0.000 0.818 40 L CB 2.139 43.375 42.059 -1.372 0.000 1.298 40 L HN 0.452 nan 8.230 nan 0.000 0.420 41 V N 6.085 125.776 119.914 -0.372 0.000 2.378 41 V HA 0.424 4.542 4.120 -0.003 0.000 0.288 41 V C -0.244 175.679 176.094 -0.286 0.000 1.016 41 V CA -0.472 61.675 62.300 -0.256 0.000 0.840 41 V CB 1.485 33.202 31.823 -0.177 0.000 0.994 41 V HN 0.595 nan 8.190 nan 0.000 0.431 42 L N 4.510 125.576 121.223 -0.262 0.000 2.264 42 L HA 0.642 4.980 4.340 -0.003 0.000 0.289 42 L C -0.160 176.621 176.870 -0.147 0.000 1.044 42 L CA -0.293 54.403 54.840 -0.241 0.000 0.807 42 L CB 1.425 43.332 42.059 -0.254 0.000 1.192 42 L HN 0.642 nan 8.230 nan 0.000 0.425 43 E N 2.545 122.671 120.200 -0.124 0.000 2.218 43 E HA 0.476 4.824 4.350 -0.003 0.000 0.263 43 E C 0.262 176.771 176.600 -0.152 0.000 0.879 43 E CA -0.347 55.981 56.400 -0.121 0.000 0.762 43 E CB 1.988 31.628 29.700 -0.101 0.000 1.166 43 E HN 0.553 nan 8.360 nan 0.000 0.415 44 A N 5.477 128.134 122.820 -0.271 0.000 1.892 44 A HA -0.119 4.200 4.320 -0.003 0.000 0.218 44 A C 1.267 178.574 177.584 -0.462 0.000 1.188 44 A CA 1.204 52.932 52.037 -0.514 0.000 0.631 44 A CB -0.279 18.071 19.000 -1.084 0.000 0.822 44 A HN 0.619 nan 8.150 nan 0.000 0.447 45 R N -0.331 119.969 120.500 -0.333 0.000 2.652 45 R HA 0.185 4.523 4.340 -0.003 0.000 0.272 45 R C 0.235 176.480 176.300 -0.093 0.000 1.162 45 R CA 0.243 56.244 56.100 -0.165 0.000 1.199 45 R CB 0.103 30.345 30.300 -0.096 0.000 1.166 45 R HN 0.541 nan 8.270 nan 0.000 0.597 46 D N 0.503 120.869 120.400 -0.056 0.000 2.336 46 D HA -0.012 4.627 4.640 -0.003 0.000 0.228 46 D C -0.300 175.979 176.300 -0.034 0.000 1.120 46 D CA -0.045 53.936 54.000 -0.031 0.000 0.839 46 D CB 0.008 40.801 40.800 -0.012 0.000 0.932 46 D HN 0.425 nan 8.370 nan 0.000 0.509 47 R N -1.222 119.244 120.500 -0.057 0.000 2.710 47 R HA 0.549 4.888 4.340 -0.003 0.000 0.270 47 R C -0.450 175.822 176.300 -0.046 0.000 1.021 47 R CA -1.097 54.974 56.100 -0.047 0.000 0.889 47 R CB 1.218 31.476 30.300 -0.071 0.000 1.243 47 R HN -0.124 nan 8.270 nan 0.000 0.464 48 V N -0.857 119.044 119.914 -0.022 0.000 3.295 48 V HA 0.839 4.957 4.120 -0.003 0.000 0.308 48 V C 0.978 177.082 176.094 0.016 0.000 1.068 48 V CA 0.618 62.910 62.300 -0.013 0.000 1.062 48 V CB 0.710 32.524 31.823 -0.015 0.000 1.162 48 V HN 1.205 nan 8.190 nan 0.000 0.456 49 G N -0.680 108.140 108.800 0.034 0.000 2.436 49 G HA2 0.176 4.135 3.960 -0.003 0.000 0.204 49 G HA3 0.176 4.135 3.960 -0.003 0.000 0.204 49 G C 1.685 176.647 174.900 0.104 0.000 1.026 49 G CA 0.788 45.933 45.100 0.075 0.000 0.658 49 G HN 2.672 nan 8.290 nan 0.000 0.499 50 G N 0.525 109.389 108.800 0.106 0.000 2.602 50 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.310 50 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.310 50 G C 0.901 175.948 174.900 0.245 0.000 1.183 50 G CA 1.392 46.584 45.100 0.153 0.000 0.979 50 G HN 1.162 nan 8.290 nan 0.000 0.545 51 R N 1.846 122.408 120.500 0.103 0.000 2.323 51 R HA 0.217 4.555 4.340 -0.003 0.000 0.198 51 R C 1.030 177.281 176.300 -0.081 0.000 0.988 51 R CA 1.161 57.159 56.100 -0.170 0.000 1.041 51 R CB -0.210 29.942 30.300 -0.247 0.000 0.926 51 R HN 0.727 nan 8.270 nan 0.000 0.476 52 T N -2.418 112.208 114.554 0.121 0.000 2.823 52 T HA 0.385 4.734 4.350 -0.003 0.000 0.279 52 T C -1.030 173.884 174.700 0.355 0.000 0.998 52 T CA -0.670 61.544 62.100 0.190 0.000 0.994 52 T CB 1.772 70.718 68.868 0.130 0.000 0.960 52 T HN 0.069 nan 8.240 nan 0.000 0.448 53 Y N 1.247 121.679 120.300 0.220 0.000 2.282 53 Y HA 0.408 4.956 4.550 -0.003 0.000 0.317 53 Y C -1.447 174.571 175.900 0.197 0.000 1.236 53 Y CA -1.049 57.187 58.100 0.227 0.000 1.134 53 Y CB 1.302 39.960 38.460 0.331 0.000 1.267 53 Y HN 0.874 nan 8.280 nan 0.000 0.410 54 T N 7.716 122.387 114.554 0.195 0.000 2.770 54 T HA 0.532 4.881 4.350 -0.003 0.000 0.297 54 T C 0.160 174.805 174.700 -0.091 0.000 0.997 54 T CA -0.290 61.836 62.100 0.043 0.000 0.949 54 T CB 0.418 69.363 68.868 0.129 0.000 0.941 54 T HN 0.522 nan 8.240 nan 0.000 0.457 55 I N 3.582 124.008 120.570 -0.240 0.000 2.519 55 I HA 0.352 4.521 4.170 -0.003 0.000 0.287 55 I C 0.613 176.726 176.117 -0.007 0.000 1.047 55 I CA -0.285 60.889 61.300 -0.209 0.000 1.381 55 I CB 0.690 38.523 38.000 -0.279 0.000 1.417 55 I HN 0.328 nan 8.210 nan 0.000 0.540 56 R N 4.837 125.354 120.500 0.029 0.000 2.532 56 R HA 0.473 4.811 4.340 -0.003 0.000 0.297 56 R C -1.418 174.898 176.300 0.027 0.000 0.984 56 R CA -0.826 55.312 56.100 0.063 0.000 0.884 56 R CB 1.792 32.141 30.300 0.082 0.000 1.182 56 R HN 0.808 nan 8.270 nan 0.000 0.442 57 N N -0.935 117.766 118.700 0.001 0.000 3.127 57 N HA -0.047 4.691 4.740 -0.003 0.000 0.239 57 N C -0.093 175.357 175.510 -0.101 0.000 1.407 57 N CA -0.843 52.182 53.050 -0.042 0.000 0.891 57 N CB 0.815 39.284 38.487 -0.029 0.000 1.447 57 N HN 0.355 nan 8.380 nan 0.000 0.507 58 E N -0.249 119.845 120.200 -0.177 0.000 2.268 58 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 58 E C 0.278 176.693 176.600 -0.309 0.000 0.995 58 E CA 1.210 57.470 56.400 -0.233 0.000 0.836 58 E CB -0.119 29.421 29.700 -0.267 0.000 0.763 58 E HN 0.703 nan 8.360 nan 0.000 0.491 59 H N -1.143 117.760 119.070 -0.277 0.000 2.395 59 H HA -0.074 4.481 4.556 -0.003 0.000 0.299 59 H C 1.933 177.033 175.328 -0.380 0.000 1.070 59 H CA 1.662 57.460 56.048 -0.416 0.000 1.356 59 H CB 0.489 29.709 29.762 -0.905 0.000 1.401 59 H HN 0.145 nan 8.280 nan 0.000 0.524 60 V N -3.366 116.426 119.914 -0.204 0.000 3.477 60 V HA 0.203 4.322 4.120 -0.003 0.000 0.297 60 V C 1.035 177.054 176.094 -0.124 0.000 1.433 60 V CA 0.622 62.796 62.300 -0.211 0.000 1.052 60 V CB 0.906 32.609 31.823 -0.201 0.000 0.895 60 V HN 0.337 nan 8.190 nan 0.000 0.438 61 D N 1.589 121.946 120.400 -0.071 0.000 4.435 61 D HA -0.278 4.360 4.640 -0.003 0.000 0.221 61 D C 0.165 176.549 176.300 0.140 0.000 1.021 61 D CA 3.009 57.023 54.000 0.024 0.000 2.165 61 D CB -1.213 39.605 40.800 0.030 0.000 1.159 61 D HN 0.962 nan 8.370 nan 0.000 0.408 62 Y N -1.741 118.573 120.300 0.023 0.000 2.609 62 Y HA 0.647 5.195 4.550 -0.003 0.000 0.336 62 Y C -1.193 174.746 175.900 0.065 0.000 1.129 62 Y CA -0.726 57.391 58.100 0.029 0.000 1.040 62 Y CB 1.677 40.156 38.460 0.032 0.000 1.310 62 Y HN 0.249 nan 8.280 nan 0.000 0.460 63 V N 1.943 121.950 119.914 0.155 0.000 2.852 63 V HA 0.331 4.449 4.120 -0.003 0.000 0.300 63 V C -1.676 174.490 176.094 0.119 0.000 1.205 63 V CA -0.663 61.706 62.300 0.114 0.000 0.940 63 V CB 1.973 33.857 31.823 0.103 0.000 1.047 63 V HN 0.945 nan 8.190 nan 0.000 0.429 64 D N 4.667 125.150 120.400 0.138 0.000 2.358 64 D HA 0.157 4.796 4.640 -0.003 0.000 0.258 64 D C 1.082 177.442 176.300 0.100 0.000 1.223 64 D CA 0.484 54.552 54.000 0.113 0.000 0.886 64 D CB 1.943 42.797 40.800 0.089 0.000 1.120 64 D HN 0.745 nan 8.370 nan 0.000 0.482 65 V N 1.083 121.061 119.914 0.107 0.000 3.577 65 V HA 0.371 4.489 4.120 -0.003 0.000 0.294 65 V C 0.891 177.289 176.094 0.508 0.000 1.317 65 V CA 0.308 62.738 62.300 0.216 0.000 1.169 65 V CB 0.158 32.037 31.823 0.093 0.000 1.011 65 V HN 0.453 nan 8.190 nan 0.000 0.426 66 G N -0.131 108.902 108.800 0.389 0.000 3.214 66 G HA2 0.551 4.509 3.960 -0.003 0.000 0.188 66 G HA3 0.551 4.509 3.960 -0.003 0.000 0.188 66 G C 0.209 175.153 174.900 0.073 0.000 1.126 66 G CA -0.403 44.854 45.100 0.263 0.000 0.796 66 G HN 0.629 nan 8.290 nan 0.000 0.631 67 G N -0.612 108.164 108.800 -0.039 0.000 2.305 67 G HA2 0.528 4.486 3.960 -0.003 0.000 0.243 67 G HA3 0.528 4.486 3.960 -0.003 0.000 0.243 67 G C 0.545 175.439 174.900 -0.009 0.000 1.288 67 G CA 1.081 46.151 45.100 -0.051 0.000 0.901 67 G HN 1.365 nan 8.290 nan 0.000 0.516 68 A N 2.406 125.169 122.820 -0.096 0.000 1.895 68 A HA 0.418 4.736 4.320 -0.003 0.000 0.198 68 A C 0.035 177.409 177.584 -0.351 0.000 1.709 68 A CA -0.049 51.841 52.037 -0.245 0.000 1.194 68 A CB 0.330 19.021 19.000 -0.515 0.000 1.260 68 A HN 0.561 nan 8.150 nan 0.000 0.441 69 Y N 0.688 120.944 120.300 -0.075 0.000 2.326 69 Y HA 0.482 5.031 4.550 -0.003 0.000 0.337 69 Y C 0.258 176.050 175.900 -0.181 0.000 1.023 69 Y CA -0.778 57.233 58.100 -0.149 0.000 1.143 69 Y CB 1.582 39.979 38.460 -0.105 0.000 1.183 69 Y HN 0.251 nan 8.280 nan 0.000 0.485 70 V N 0.805 120.628 119.914 -0.152 0.000 2.680 70 V HA 1.050 5.169 4.120 -0.003 0.000 0.309 70 V C -0.036 175.903 176.094 -0.258 0.000 1.052 70 V CA -0.568 61.589 62.300 -0.240 0.000 0.908 70 V CB 1.467 33.094 31.823 -0.327 0.000 1.001 70 V HN 0.831 nan 8.190 nan 0.000 0.431 71 G N 3.311 111.907 108.800 -0.340 0.000 2.601 71 G HA2 0.796 4.754 3.960 -0.003 0.000 0.317 71 G HA3 0.796 4.754 3.960 -0.003 0.000 0.317 71 G C -2.705 172.044 174.900 -0.252 0.000 1.246 71 G CA -1.643 43.288 45.100 -0.281 0.000 1.012 71 G HN 0.762 nan 8.290 nan 0.000 0.494 72 P HA 0.120 nan 4.420 nan 0.000 0.277 72 P C 0.765 178.012 177.300 -0.088 0.000 1.276 72 P CA 1.550 64.586 63.100 -0.107 0.000 0.788 72 P CB 0.719 32.382 31.700 -0.062 0.000 1.114 73 T N -4.404 110.132 114.554 -0.030 0.000 9.639 73 T HA -0.302 4.047 4.350 -0.003 0.000 0.362 73 T C 0.549 175.244 174.700 -0.009 0.000 1.812 73 T CA 1.647 63.771 62.100 0.041 0.000 2.782 73 T CB -2.604 66.371 68.868 0.178 0.000 2.606 73 T HN 0.588 nan 8.240 nan 0.000 1.105 74 Q N 1.573 121.248 119.800 -0.209 0.000 2.938 74 Q HA 0.331 4.669 4.340 -0.003 0.000 0.343 74 Q C 1.291 177.211 176.000 -0.133 0.000 1.185 74 Q CA -0.228 55.382 55.803 -0.321 0.000 0.939 74 Q CB -0.075 28.303 28.738 -0.600 0.000 1.480 74 Q HN 0.630 nan 8.270 nan 0.000 0.442 75 N N 0.697 119.369 118.700 -0.047 0.000 2.348 75 N HA -0.150 4.588 4.740 -0.003 0.000 0.185 75 N C 1.202 176.717 175.510 0.008 0.000 1.019 75 N CA 0.774 53.817 53.050 -0.012 0.000 0.880 75 N CB 0.221 38.713 38.487 0.007 0.000 0.965 75 N HN 0.395 nan 8.380 nan 0.000 0.437 76 R N 1.098 121.607 120.500 0.014 0.000 2.061 76 R HA -0.033 4.306 4.340 -0.003 0.000 0.230 76 R C 2.216 178.539 176.300 0.039 0.000 1.140 76 R CA 0.652 56.771 56.100 0.032 0.000 0.940 76 R CB -0.911 29.417 30.300 0.047 0.000 0.839 76 R HN 0.206 nan 8.270 nan 0.000 0.429 77 I N 1.129 121.725 120.570 0.044 0.000 2.614 77 I HA -0.176 3.992 4.170 -0.003 0.000 0.258 77 I C 2.013 178.216 176.117 0.143 0.000 1.189 77 I CA 0.916 62.273 61.300 0.095 0.000 1.462 77 I CB 0.078 38.160 38.000 0.136 0.000 1.092 77 I HN 0.043 nan 8.210 nan 0.000 0.442 78 L N 0.034 121.311 121.223 0.089 0.000 2.095 78 L HA -0.088 4.251 4.340 -0.003 0.000 0.204 78 L C 2.690 179.607 176.870 0.078 0.000 1.080 78 L CA 1.216 56.116 54.840 0.100 0.000 0.759 78 L CB -0.505 41.570 42.059 0.026 0.000 0.914 78 L HN 0.159 nan 8.230 nan 0.000 0.439 79 R N -0.154 120.374 120.500 0.046 0.000 2.075 79 R HA -0.183 4.155 4.340 -0.003 0.000 0.232 79 R C 2.282 178.598 176.300 0.026 0.000 1.126 79 R CA 1.354 57.472 56.100 0.031 0.000 0.963 79 R CB -0.225 30.089 30.300 0.023 0.000 0.858 79 R HN 0.179 nan 8.270 nan 0.000 0.435 80 L N 0.970 122.208 121.223 0.026 0.000 1.961 80 L HA -0.177 4.162 4.340 -0.003 0.000 0.210 80 L C 2.387 179.246 176.870 -0.017 0.000 1.072 80 L CA 2.554 57.397 54.840 0.004 0.000 0.749 80 L CB -0.935 41.127 42.059 0.004 0.000 0.889 80 L HN 0.339 nan 8.230 nan 0.000 0.432 81 S N -1.094 114.593 115.700 -0.022 0.000 2.387 81 S HA -0.307 4.161 4.470 -0.003 0.000 0.230 81 S C 2.143 176.733 174.600 -0.018 0.000 1.035 81 S CA 1.657 59.806 58.200 -0.086 0.000 1.014 81 S CB -0.740 62.407 63.200 -0.088 0.000 0.836 81 S HN 0.539 nan 8.310 nan 0.000 0.466 82 K N 1.066 121.487 120.400 0.035 0.000 2.057 82 K HA -0.086 4.232 4.320 -0.003 0.000 0.206 82 K C 2.468 179.072 176.600 0.007 0.000 1.050 82 K CA 1.390 57.697 56.287 0.034 0.000 0.935 82 K CB -0.227 32.299 32.500 0.042 0.000 0.715 82 K HN 0.636 nan 8.250 nan 0.000 0.439 83 E N 0.692 120.891 120.200 -0.001 0.000 2.051 83 E HA -0.191 4.158 4.350 -0.003 0.000 0.192 83 E C 1.808 178.395 176.600 -0.022 0.000 0.991 83 E CA 1.066 57.460 56.400 -0.011 0.000 0.799 83 E CB -0.044 29.649 29.700 -0.012 0.000 0.748 83 E HN 0.278 nan 8.360 nan 0.000 0.449 84 L N -0.276 120.925 121.223 -0.036 0.000 2.549 84 L HA 0.002 4.340 4.340 -0.003 0.000 0.230 84 L C 1.427 178.269 176.870 -0.047 0.000 1.162 84 L CA 0.631 55.441 54.840 -0.050 0.000 0.834 84 L CB -0.281 41.730 42.059 -0.080 0.000 0.947 84 L HN 0.434 nan 8.230 nan 0.000 0.452 85 G N 0.713 109.494 108.800 -0.031 0.000 2.149 85 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.235 85 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.235 85 G C 0.028 174.916 174.900 -0.021 0.000 1.018 85 G CA -0.285 44.803 45.100 -0.020 0.000 0.728 85 G HN 0.296 nan 8.290 nan 0.000 0.508 86 I N 0.862 121.416 120.570 -0.027 0.000 2.331 86 I HA 0.361 4.529 4.170 -0.003 0.000 0.292 86 I C 0.320 176.494 176.117 0.095 0.000 0.998 86 I CA -0.925 60.368 61.300 -0.013 0.000 1.267 86 I CB 1.111 39.027 38.000 -0.141 0.000 1.386 86 I HN -0.012 nan 8.210 nan 0.000 0.476 87 E N 4.045 124.317 120.200 0.121 0.000 2.314 87 E HA 0.405 4.753 4.350 -0.003 0.000 0.262 87 E C -0.006 176.747 176.600 0.255 0.000 1.093 87 E CA -0.264 56.227 56.400 0.152 0.000 0.908 87 E CB 1.576 31.339 29.700 0.105 0.000 1.091 87 E HN 0.672 nan 8.360 nan 0.000 0.425 88 T N -1.782 112.886 114.554 0.192 0.000 2.926 88 T HA 0.715 5.064 4.350 -0.003 0.000 0.289 88 T C -0.735 174.085 174.700 0.200 0.000 1.054 88 T CA -0.821 61.364 62.100 0.142 0.000 1.015 88 T CB 0.930 69.761 68.868 -0.062 0.000 1.167 88 T HN 0.486 nan 8.240 nan 0.000 0.526 89 Y N -1.370 118.916 120.300 -0.023 0.000 2.562 89 Y HA 0.694 5.242 4.550 -0.003 0.000 0.345 89 Y C -0.687 175.203 175.900 -0.017 0.000 1.045 89 Y CA -1.469 56.629 58.100 -0.002 0.000 1.028 89 Y CB 1.486 39.965 38.460 0.032 0.000 1.297 89 Y HN 0.643 nan 8.280 nan 0.000 0.463 90 K N 2.793 123.184 120.400 -0.015 0.000 2.378 90 K HA 0.295 4.614 4.320 -0.003 0.000 0.288 90 K C -0.795 175.731 176.600 -0.123 0.000 1.057 90 K CA -0.421 55.809 56.287 -0.094 0.000 0.971 90 K CB 1.030 33.524 32.500 -0.010 0.000 0.975 90 K HN 0.595 nan 8.250 nan 0.000 0.475 91 V N 4.763 124.548 119.914 -0.215 0.000 2.493 91 V HA -0.096 4.022 4.120 -0.003 0.000 0.292 91 V C 0.836 176.921 176.094 -0.015 0.000 1.016 91 V CA -0.225 62.006 62.300 -0.116 0.000 1.097 91 V CB 0.233 32.027 31.823 -0.047 0.000 0.947 91 V HN 0.773 nan 8.190 nan 0.000 0.479 92 N N 5.104 123.843 118.700 0.064 0.000 2.427 92 N HA 0.011 4.749 4.740 -0.003 0.000 0.269 92 N C -0.297 175.236 175.510 0.038 0.000 1.235 92 N CA -0.009 53.080 53.050 0.065 0.000 0.934 92 N CB 1.309 39.860 38.487 0.106 0.000 1.121 92 N HN 0.437 nan 8.380 nan 0.000 0.480 93 V N 3.716 123.636 119.914 0.010 0.000 2.776 93 V HA 0.054 4.172 4.120 -0.003 0.000 0.332 93 V C 1.609 177.711 176.094 0.015 0.000 1.201 93 V CA -0.307 61.991 62.300 -0.003 0.000 1.401 93 V CB -0.111 31.685 31.823 -0.046 0.000 1.552 93 V HN 0.664 nan 8.190 nan 0.000 0.605 94 S N 1.294 117.016 115.700 0.037 0.000 2.368 94 S HA -0.164 4.304 4.470 -0.003 0.000 0.226 94 S C 1.203 175.820 174.600 0.028 0.000 1.044 94 S CA 2.001 60.221 58.200 0.033 0.000 1.062 94 S CB 0.274 63.498 63.200 0.041 0.000 0.931 94 S HN 0.826 nan 8.310 nan 0.000 0.440 95 E N -0.886 119.342 120.200 0.046 0.000 2.989 95 E HA 0.454 4.802 4.350 -0.003 0.000 0.182 95 E C -0.349 176.288 176.600 0.063 0.000 0.730 95 E CA -0.627 55.800 56.400 0.045 0.000 1.204 95 E CB 0.339 30.066 29.700 0.045 0.000 1.863 95 E HN 0.035 nan 8.360 nan 0.000 0.366 96 R N 0.762 121.316 120.500 0.091 0.000 2.267 96 R HA 0.322 4.661 4.340 -0.003 0.000 0.319 96 R C -0.603 175.802 176.300 0.175 0.000 1.067 96 R CA -0.407 55.768 56.100 0.126 0.000 0.936 96 R CB 0.003 30.387 30.300 0.139 0.000 1.006 96 R HN 0.153 nan 8.270 nan 0.000 0.452 97 L N 2.702 123.996 121.223 0.119 0.000 2.483 97 L HA 0.086 4.425 4.340 -0.003 0.000 0.276 97 L C -0.043 176.907 176.870 0.132 0.000 1.213 97 L CA 0.322 55.223 54.840 0.102 0.000 0.843 97 L CB 0.401 42.508 42.059 0.079 0.000 1.107 97 L HN 0.295 nan 8.230 nan 0.000 0.487 98 V N 1.762 121.725 119.914 0.081 0.000 2.487 98 V HA 0.440 4.558 4.120 -0.003 0.000 0.298 98 V C -0.207 175.964 176.094 0.128 0.000 1.028 98 V CA -0.762 61.579 62.300 0.069 0.000 0.860 98 V CB 1.301 33.047 31.823 -0.128 0.000 0.991 98 V HN 0.792 nan 8.190 nan 0.000 0.427 99 Q N 2.863 122.790 119.800 0.213 0.000 2.235 99 Q HA 0.525 4.864 4.340 -0.003 0.000 0.256 99 Q C -1.861 174.343 176.000 0.339 0.000 0.951 99 Q CA -0.650 55.324 55.803 0.285 0.000 0.890 99 Q CB 1.809 30.734 28.738 0.311 0.000 1.279 99 Q HN 0.741 nan 8.270 nan 0.000 0.444 100 Y N 3.525 123.931 120.300 0.177 0.000 2.376 100 Y HA 0.552 5.101 4.550 -0.003 0.000 0.326 100 Y C -1.796 174.215 175.900 0.185 0.000 0.970 100 Y CA -0.630 57.550 58.100 0.134 0.000 1.248 100 Y CB 1.145 39.654 38.460 0.082 0.000 1.117 100 Y HN 0.437 nan 8.280 nan 0.000 0.476 101 V N 4.927 124.762 119.914 -0.132 0.000 2.668 101 V HA 0.553 4.671 4.120 -0.003 0.000 0.304 101 V C -0.075 175.922 176.094 -0.163 0.000 1.071 101 V CA -0.808 61.456 62.300 -0.060 0.000 0.894 101 V CB 1.153 33.071 31.823 0.159 0.000 1.008 101 V HN 0.772 nan 8.190 nan 0.000 0.425 102 K N 2.700 122.991 120.400 -0.182 0.000 3.150 102 K HA -0.017 4.301 4.320 -0.003 0.000 0.267 102 K C 1.768 178.266 176.600 -0.169 0.000 1.028 102 K CA 2.043 58.264 56.287 -0.111 0.000 0.753 102 K CB -2.010 30.486 32.500 -0.006 0.000 1.288 102 K HN 2.723 nan 8.250 nan 0.000 0.473 103 G N -2.419 106.170 108.800 -0.351 0.000 4.677 103 G HA2 0.177 4.136 3.960 -0.003 0.000 0.215 103 G HA3 0.177 4.136 3.960 -0.003 0.000 0.215 103 G C 1.353 176.131 174.900 -0.203 0.000 1.506 103 G CA 1.705 46.676 45.100 -0.215 0.000 1.016 103 G HN 2.286 nan 8.290 nan 0.000 0.653 104 K N 0.526 120.822 120.400 -0.174 0.000 2.159 104 K HA 0.693 5.011 4.320 -0.003 0.000 0.242 104 K C 0.808 177.257 176.600 -0.252 0.000 1.043 104 K CA 1.541 57.713 56.287 -0.191 0.000 0.856 104 K CB -0.171 32.166 32.500 -0.271 0.000 1.072 104 K HN 2.135 nan 8.250 nan 0.000 0.514 105 T N -1.410 112.948 114.554 -0.326 0.000 2.912 105 T HA 0.648 4.997 4.350 -0.003 0.000 0.299 105 T C -1.422 172.993 174.700 -0.475 0.000 1.052 105 T CA -0.577 61.395 62.100 -0.214 0.000 0.996 105 T CB 0.672 69.597 68.868 0.096 0.000 1.070 105 T HN 0.448 nan 8.240 nan 0.000 0.465 106 Y N 2.977 123.345 120.300 0.114 0.000 2.376 106 Y HA 0.590 5.139 4.550 -0.003 0.000 0.340 106 Y C -2.463 173.517 175.900 0.134 0.000 0.965 106 Y CA -2.491 55.672 58.100 0.104 0.000 1.078 106 Y CB 2.513 41.031 38.460 0.096 0.000 1.193 106 Y HN 0.502 nan 8.280 nan 0.000 0.452 107 P HA 0.648 nan 4.420 nan 0.000 0.303 107 P C -0.190 177.252 177.300 0.235 0.000 1.370 107 P CA 0.188 63.446 63.100 0.263 0.000 0.854 107 P CB 0.844 32.722 31.700 0.298 0.000 0.946 108 F N -0.437 119.629 119.950 0.193 0.000 3.668 108 F HA 0.393 4.919 4.527 -0.003 0.000 0.274 108 F C 1.748 177.595 175.800 0.078 0.000 0.691 108 F CA -0.023 58.060 58.000 0.138 0.000 0.808 108 F CB -1.089 38.012 39.000 0.167 0.000 2.979 108 F HN 0.427 nan 8.300 nan 0.000 0.269 109 R N 0.803 121.318 120.500 0.025 0.000 2.150 109 R HA 0.534 4.872 4.340 -0.003 0.000 0.197 109 R C 2.691 178.952 176.300 -0.065 0.000 1.084 109 R CA 1.874 57.941 56.100 -0.054 0.000 0.998 109 R CB -1.635 28.576 30.300 -0.147 0.000 0.737 109 R HN 2.724 nan 8.270 nan 0.000 0.503 117 N N 2.641 121.465 118.700 0.208 0.000 2.414 117 N HA 0.296 5.035 4.740 -0.003 0.000 0.256 117 N C -1.391 174.252 175.510 0.222 0.000 1.029 117 N CA -1.258 51.902 53.050 0.183 0.000 0.948 117 N CB 1.814 40.377 38.487 0.127 0.000 1.102 117 N HN -0.265 nan 8.380 nan 0.000 0.496 118 P HA -0.263 nan 4.420 nan 0.000 0.211 118 P C 1.477 178.900 177.300 0.205 0.000 0.906 118 P CA 1.312 64.579 63.100 0.279 0.000 1.017 118 P CB 0.066 31.851 31.700 0.142 0.000 0.717 119 I N -1.591 119.020 120.570 0.069 0.000 2.290 119 I HA -0.337 3.831 4.170 -0.003 0.000 0.253 119 I C 1.952 178.044 176.117 -0.042 0.000 1.112 119 I CA 1.880 63.165 61.300 -0.025 0.000 1.377 119 I CB -0.448 37.527 38.000 -0.041 0.000 1.060 119 I HN -0.059 nan 8.210 nan 0.000 0.428 120 A N -0.655 122.183 122.820 0.029 0.000 2.016 120 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 120 A C 2.102 179.716 177.584 0.050 0.000 1.162 120 A CA 1.305 53.325 52.037 -0.029 0.000 0.662 120 A CB -0.760 18.230 19.000 -0.018 0.000 0.812 120 A HN 0.698 nan 8.150 nan 0.000 0.450 121 Y N -0.863 119.565 120.300 0.214 0.000 2.397 121 Y HA 0.197 4.745 4.550 -0.003 0.000 0.292 121 Y C 1.644 177.667 175.900 0.205 0.000 1.115 121 Y CA 0.676 59.062 58.100 0.476 0.000 1.208 121 Y CB -0.336 38.255 38.460 0.218 0.000 1.046 121 Y HN 0.084 nan 8.280 nan 0.000 0.552 122 L N 0.695 121.513 121.223 -0.675 0.000 2.043 122 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 122 L C 2.128 178.818 176.870 -0.300 0.000 1.075 122 L CA 1.959 56.448 54.840 -0.585 0.000 0.752 122 L CB -0.580 41.244 42.059 -0.392 0.000 0.891 122 L HN 0.306 nan 8.230 nan 0.000 0.432 123 D N -0.980 119.290 120.400 -0.218 0.000 2.097 123 D HA -0.215 4.423 4.640 -0.003 0.000 0.195 123 D C 1.981 178.159 176.300 -0.204 0.000 0.989 123 D CA 1.302 55.179 54.000 -0.204 0.000 0.827 123 D CB -0.135 40.541 40.800 -0.207 0.000 0.966 123 D HN 0.205 nan 8.370 nan 0.000 0.456 124 Y N 0.815 121.006 120.300 -0.182 0.000 1.956 124 Y HA -0.374 4.175 4.550 -0.002 0.000 0.258 124 Y C 2.340 178.140 175.900 -0.165 0.000 1.152 124 Y CA 2.309 60.299 58.100 -0.184 0.000 1.093 124 Y CB -0.682 37.898 38.460 0.200 0.000 0.945 124 Y HN 0.223 nan 8.280 nan 0.000 0.488 125 N N -0.480 118.430 118.700 0.350 0.000 2.396 125 N HA -0.165 4.574 4.740 -0.003 0.000 0.180 125 N C 1.343 176.934 175.510 0.135 0.000 1.028 125 N CA 1.156 54.449 53.050 0.405 0.000 0.893 125 N CB -0.535 38.123 38.487 0.284 0.000 0.967 125 N HN 0.293 nan 8.380 nan 0.000 0.440 126 N N 0.230 118.915 118.700 -0.026 0.000 2.149 126 N HA -0.178 4.560 4.740 -0.003 0.000 0.188 126 N C 1.548 176.999 175.510 -0.098 0.000 1.019 126 N CA 1.024 54.033 53.050 -0.069 0.000 0.857 126 N CB -0.189 38.230 38.487 -0.113 0.000 0.997 126 N HN 0.434 nan 8.380 nan 0.000 0.426 127 L N -0.806 120.286 121.223 -0.219 0.000 2.072 127 L HA 0.009 4.348 4.340 -0.003 0.000 0.205 127 L C 1.731 178.431 176.870 -0.284 0.000 1.079 127 L CA 1.290 55.920 54.840 -0.351 0.000 0.752 127 L CB -0.582 41.082 42.059 -0.658 0.000 0.906 127 L HN 0.271 nan 8.230 nan 0.000 0.436 128 W N 0.085 121.349 121.300 -0.060 0.000 2.436 128 W HA -0.003 4.655 4.660 -0.003 0.000 0.284 128 W C 2.735 179.219 176.519 -0.060 0.000 1.225 128 W CA 0.820 58.115 57.345 -0.082 0.000 1.271 128 W CB -0.555 28.863 29.460 -0.071 0.000 1.114 128 W HN 0.256 nan 8.180 nan 0.000 0.559 129 R N 0.196 120.778 120.500 0.136 0.000 2.073 129 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 129 R C 2.213 178.524 176.300 0.018 0.000 1.134 129 R CA 2.333 58.470 56.100 0.062 0.000 0.952 129 R CB -0.432 29.889 30.300 0.035 0.000 0.850 129 R HN -0.063 nan 8.270 nan 0.000 0.433 130 T N 0.980 115.522 114.554 -0.020 0.000 2.746 130 T HA -0.107 4.242 4.350 -0.003 0.000 0.267 130 T C 1.798 176.462 174.700 -0.059 0.000 1.039 130 T CA 1.297 63.368 62.100 -0.048 0.000 1.142 130 T CB -0.118 68.698 68.868 -0.086 0.000 0.866 130 T HN 0.190 nan 8.240 nan 0.000 0.444 131 I N 1.142 121.681 120.570 -0.053 0.000 2.286 131 I HA -0.185 3.984 4.170 -0.003 0.000 0.248 131 I C 2.200 178.304 176.117 -0.021 0.000 1.115 131 I CA 1.182 62.456 61.300 -0.045 0.000 1.392 131 I CB -0.235 37.769 38.000 0.007 0.000 1.065 131 I HN 0.181 nan 8.210 nan 0.000 0.418 132 D N 0.465 120.869 120.400 0.007 0.000 2.137 132 D HA -0.108 4.531 4.640 -0.003 0.000 0.202 132 D C 1.847 178.153 176.300 0.010 0.000 0.970 132 D CA 0.947 54.949 54.000 0.003 0.000 0.837 132 D CB -0.427 40.380 40.800 0.012 0.000 0.981 132 D HN 0.252 nan 8.370 nan 0.000 0.475 133 N N 0.624 119.334 118.700 0.016 0.000 2.149 133 N HA -0.104 4.634 4.740 -0.003 0.000 0.188 133 N C 1.880 177.433 175.510 0.072 0.000 1.019 133 N CA 0.740 53.812 53.050 0.036 0.000 0.857 133 N CB -0.287 38.218 38.487 0.030 0.000 0.997 133 N HN 0.265 nan 8.380 nan 0.000 0.426 134 M N -0.175 119.448 119.600 0.039 0.000 2.175 134 M HA -0.036 4.442 4.480 -0.003 0.000 0.264 134 M C 2.202 178.614 176.300 0.186 0.000 1.063 134 M CA 1.379 56.727 55.300 0.081 0.000 1.119 134 M CB -0.775 31.677 32.600 -0.248 0.000 1.377 134 M HN 0.213 nan 8.290 nan 0.000 0.415 135 G N 0.850 109.697 108.800 0.079 0.000 2.513 135 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.219 135 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.219 135 G C 1.552 176.505 174.900 0.089 0.000 1.160 135 G CA 1.288 46.428 45.100 0.067 0.000 0.767 135 G HN 0.359 nan 8.290 nan 0.000 0.571 136 K N 0.465 120.909 120.400 0.072 0.000 2.107 136 K HA -0.169 4.150 4.320 -0.003 0.000 0.211 136 K C 2.421 179.066 176.600 0.074 0.000 1.049 136 K CA 1.758 58.080 56.287 0.057 0.000 0.927 136 K CB -0.151 32.378 32.500 0.050 0.000 0.714 136 K HN 0.475 nan 8.250 nan 0.000 0.452 137 E N 0.027 120.310 120.200 0.138 0.000 2.338 137 E HA -0.084 4.265 4.350 -0.003 0.000 0.197 137 E C 0.005 176.638 176.600 0.056 0.000 1.007 137 E CA 0.435 56.894 56.400 0.099 0.000 0.849 137 E CB 0.036 29.818 29.700 0.138 0.000 0.774 137 E HN 0.336 nan 8.360 nan 0.000 0.506 138 I N 3.575 124.210 120.570 0.108 0.000 2.291 138 I HA 0.152 4.320 4.170 -0.003 0.000 0.290 138 I C -2.263 173.882 176.117 0.046 0.000 1.050 138 I CA -2.459 58.899 61.300 0.097 0.000 1.245 138 I CB 0.797 38.928 38.000 0.219 0.000 1.405 138 I HN -0.278 nan 8.210 nan 0.000 0.478 139 P HA -0.012 nan 4.420 nan 0.000 0.265 139 P C 1.083 178.376 177.300 -0.011 0.000 1.222 139 P CA 0.032 63.090 63.100 -0.070 0.000 0.767 139 P CB 0.645 32.242 31.700 -0.171 0.000 0.801 140 T N -0.814 113.773 114.554 0.055 0.000 2.881 140 T HA -0.146 4.203 4.350 -0.003 0.000 0.270 140 T C 1.001 175.841 174.700 0.233 0.000 1.068 140 T CA 1.210 63.438 62.100 0.215 0.000 1.131 140 T CB -0.528 68.359 68.868 0.032 0.000 0.871 140 T HN 0.187 nan 8.240 nan 0.000 0.479 141 D N 1.630 122.043 120.400 0.022 0.000 2.355 141 D HA 0.339 4.978 4.640 -0.003 0.000 0.218 141 D C 0.693 176.830 176.300 -0.273 0.000 1.004 141 D CA 0.734 54.717 54.000 -0.029 0.000 0.880 141 D CB 0.395 41.179 40.800 -0.028 0.000 0.911 141 D HN 0.637 nan 8.370 nan 0.000 0.528 142 A N 0.711 123.188 122.820 -0.573 0.000 3.208 142 A HA 0.238 4.556 4.320 -0.003 0.000 0.252 142 A C -2.096 174.707 177.584 -1.300 0.000 1.225 142 A CA -0.658 50.432 52.037 -1.577 0.000 0.980 142 A CB 0.575 18.722 19.000 -1.422 0.000 1.414 142 A HN -0.192 nan 8.150 nan 0.000 0.721 143 P HA -0.181 nan 4.420 nan 0.000 0.221 143 P C 1.286 178.446 177.300 -0.233 0.000 1.145 143 P CA 1.523 64.410 63.100 -0.355 0.000 0.795 143 P CB -0.371 31.107 31.700 -0.370 0.000 0.775 144 W N 0.954 122.193 121.300 -0.100 0.000 2.525 144 W HA 0.039 4.698 4.660 -0.002 0.000 0.259 144 W C 1.335 177.818 176.519 -0.060 0.000 1.253 144 W CA 0.494 57.797 57.345 -0.069 0.000 1.262 144 W CB -1.669 27.750 29.460 -0.068 0.000 1.122 144 W HN -0.013 nan 8.180 nan 0.000 0.607 145 E N 0.903 120.892 120.200 -0.351 0.000 2.478 145 E HA 0.180 4.528 4.350 -0.003 0.000 0.194 145 E C 1.209 177.706 176.600 -0.173 0.000 1.045 145 E CA 0.087 56.356 56.400 -0.219 0.000 0.868 145 E CB -0.072 29.436 29.700 -0.320 0.000 0.885 145 E HN 0.211 nan 8.360 nan 0.000 0.505 146 A N 1.581 124.298 122.820 -0.172 0.000 2.565 146 A HA -0.130 4.188 4.320 -0.003 0.000 0.237 146 A C 1.281 178.717 177.584 -0.246 0.000 1.053 146 A CA 0.069 51.998 52.037 -0.181 0.000 0.755 146 A CB 0.442 19.353 19.000 -0.148 0.000 0.980 146 A HN 0.148 nan 8.150 nan 0.000 0.506 147 Q N 0.375 120.008 119.800 -0.280 0.000 2.173 147 Q HA -0.194 4.144 4.340 -0.003 0.000 0.208 147 Q C 0.430 176.104 176.000 -0.543 0.000 0.989 147 Q CA 1.694 57.278 55.803 -0.365 0.000 0.872 147 Q CB -0.066 28.451 28.738 -0.369 0.000 0.909 147 Q HN 0.901 nan 8.270 nan 0.000 0.420 148 H N -1.283 117.423 119.070 -0.607 0.000 2.507 148 H HA 0.270 4.824 4.556 -0.003 0.000 0.294 148 H C 1.385 176.243 175.328 -0.783 0.000 1.064 148 H CA 0.417 55.954 56.048 -0.851 0.000 1.138 148 H CB 0.326 29.177 29.762 -1.519 0.000 1.515 148 H HN 0.242 nan 8.280 nan 0.000 0.547 149 A N 1.011 123.633 122.820 -0.330 0.000 1.881 149 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 149 A C 2.120 179.710 177.584 0.010 0.000 1.215 149 A CA 2.106 54.083 52.037 -0.099 0.000 0.648 149 A CB -0.193 18.790 19.000 -0.029 0.000 0.832 149 A HN 0.301 nan 8.150 nan 0.000 0.455 150 D N -0.916 119.478 120.400 -0.011 0.000 2.084 150 D HA -0.152 4.487 4.640 -0.003 0.000 0.194 150 D C 1.969 178.330 176.300 0.102 0.000 0.990 150 D CA 1.647 55.673 54.000 0.044 0.000 0.826 150 D CB -0.334 40.475 40.800 0.014 0.000 0.971 150 D HN 0.612 nan 8.370 nan 0.000 0.453 151 K N -0.028 120.434 120.400 0.103 0.000 2.059 151 K HA -0.194 4.125 4.320 -0.003 0.000 0.212 151 K C 2.070 178.889 176.600 0.364 0.000 1.050 151 K CA 1.421 57.831 56.287 0.204 0.000 0.927 151 K CB -0.119 32.518 32.500 0.229 0.000 0.714 151 K HN 0.118 nan 8.250 nan 0.000 0.447 152 W N 1.225 122.582 121.300 0.096 0.000 2.476 152 W HA -0.016 4.642 4.660 -0.003 0.000 0.281 152 W C 1.907 178.497 176.519 0.118 0.000 1.230 152 W CA 0.473 57.878 57.345 0.099 0.000 1.287 152 W CB -0.918 28.609 29.460 0.112 0.000 1.108 152 W HN 0.263 nan 8.180 nan 0.000 0.567 153 D N 0.011 120.612 120.400 0.334 0.000 2.162 153 D HA -0.115 4.523 4.640 -0.003 0.000 0.203 153 D C 1.972 178.388 176.300 0.194 0.000 0.967 153 D CA 1.113 55.264 54.000 0.252 0.000 0.840 153 D CB 0.138 41.055 40.800 0.196 0.000 0.972 153 D HN -0.257 nan 8.370 nan 0.000 0.482 154 K N -0.053 120.444 120.400 0.162 0.000 2.211 154 K HA -0.058 4.261 4.320 -0.003 0.000 0.204 154 K C 1.047 177.721 176.600 0.123 0.000 1.047 154 K CA 0.221 56.580 56.287 0.121 0.000 0.935 154 K CB -0.426 32.134 32.500 0.100 0.000 0.728 154 K HN 0.307 nan 8.250 nan 0.000 0.452 155 M N 0.660 120.350 119.600 0.151 0.000 2.249 155 M HA 0.039 4.518 4.480 -0.003 0.000 0.351 155 M C -0.129 176.240 176.300 0.115 0.000 1.180 155 M CA 0.143 55.514 55.300 0.118 0.000 1.127 155 M CB 1.164 33.835 32.600 0.119 0.000 1.546 155 M HN -0.142 nan 8.290 nan 0.000 0.461 156 T N 3.099 117.701 114.554 0.080 0.000 2.904 156 T HA 0.173 4.521 4.350 -0.003 0.000 0.290 156 T C 0.753 175.477 174.700 0.041 0.000 1.018 156 T CA -0.548 61.595 62.100 0.071 0.000 1.075 156 T CB 0.939 69.842 68.868 0.058 0.000 0.986 156 T HN 0.809 nan 8.240 nan 0.000 0.523 157 M N 3.420 123.034 119.600 0.024 0.000 2.476 157 M HA 0.124 4.603 4.480 -0.003 0.000 0.262 157 M C 1.923 178.194 176.300 -0.049 0.000 1.079 157 M CA 1.502 56.780 55.300 -0.036 0.000 1.104 157 M CB -0.330 32.191 32.600 -0.131 0.000 1.409 157 M HN 0.597 nan 8.290 nan 0.000 0.467 158 K N 0.258 120.643 120.400 -0.024 0.000 2.007 158 K HA -0.170 4.149 4.320 -0.003 0.000 0.206 158 K C 1.707 178.329 176.600 0.036 0.000 1.047 158 K CA 1.740 58.038 56.287 0.019 0.000 0.937 158 K CB -0.286 32.184 32.500 -0.049 0.000 0.718 158 K HN 0.577 nan 8.250 nan 0.000 0.438 159 E N 1.031 121.235 120.200 0.007 0.000 2.118 159 E HA -0.243 4.106 4.350 -0.003 0.000 0.195 159 E C 2.195 178.774 176.600 -0.035 0.000 0.992 159 E CA 1.020 57.416 56.400 -0.008 0.000 0.804 159 E CB -0.537 29.159 29.700 -0.006 0.000 0.741 159 E HN 0.236 nan 8.360 nan 0.000 0.458 160 L N 1.596 122.791 121.223 -0.045 0.000 2.013 160 L HA -0.177 4.161 4.340 -0.003 0.000 0.212 160 L C 2.426 179.234 176.870 -0.102 0.000 1.073 160 L CA 1.635 56.420 54.840 -0.092 0.000 0.753 160 L CB -0.405 41.584 42.059 -0.116 0.000 0.890 160 L HN 0.141 nan 8.230 nan 0.000 0.432 161 I N -0.428 120.097 120.570 -0.075 0.000 2.127 161 I HA -0.327 3.841 4.170 -0.003 0.000 0.241 161 I C 2.105 178.156 176.117 -0.110 0.000 1.075 161 I CA 1.587 62.824 61.300 -0.105 0.000 1.334 161 I CB -0.649 37.315 38.000 -0.060 0.000 1.040 161 I HN 0.322 nan 8.210 nan 0.000 0.405 162 D N 0.854 121.224 120.400 -0.051 0.000 2.097 162 D HA -0.220 4.418 4.640 -0.003 0.000 0.195 162 D C 2.060 178.279 176.300 -0.134 0.000 0.989 162 D CA 1.228 55.184 54.000 -0.073 0.000 0.827 162 D CB -0.347 40.439 40.800 -0.023 0.000 0.966 162 D HN 0.269 nan 8.370 nan 0.000 0.456 163 K N 0.133 120.459 120.400 -0.124 0.000 2.152 163 K HA -0.093 4.226 4.320 -0.003 0.000 0.206 163 K C 2.065 178.558 176.600 -0.179 0.000 1.048 163 K CA 0.772 56.967 56.287 -0.153 0.000 0.933 163 K CB 0.037 32.468 32.500 -0.114 0.000 0.721 163 K HN 0.142 nan 8.250 nan 0.000 0.447 164 I N 0.018 120.499 120.570 -0.149 0.000 2.512 164 I HA -0.100 4.069 4.170 -0.003 0.000 0.247 164 I C 0.707 176.790 176.117 -0.056 0.000 1.094 164 I CA -0.154 61.081 61.300 -0.108 0.000 1.427 164 I CB 0.228 38.152 38.000 -0.127 0.000 1.149 164 I HN 0.049 nan 8.210 nan 0.000 0.438 165 C N 0.985 120.220 119.300 -0.109 0.000 2.585 165 C HA -0.000 4.458 4.460 -0.003 0.000 0.406 165 C C 0.987 175.969 174.990 -0.013 0.000 1.312 165 C CA -0.648 58.332 59.018 -0.064 0.000 1.924 165 C CB -0.457 27.170 27.740 -0.188 0.000 2.578 165 C HN 0.504 nan 8.230 nan 0.000 0.580 166 W N 1.360 122.565 121.300 -0.159 0.000 2.737 166 W HA 0.118 4.776 4.660 -0.002 0.000 0.262 166 W C 1.552 177.999 176.519 -0.120 0.000 1.282 166 W CA 0.334 57.607 57.345 -0.121 0.000 1.386 166 W CB -0.507 28.890 29.460 -0.104 0.000 1.099 166 W HN 0.725 nan 8.180 nan 0.000 0.621 167 T N -2.976 111.605 114.554 0.046 0.000 2.950 167 T HA 0.392 4.740 4.350 -0.003 0.000 0.288 167 T C 0.669 175.314 174.700 -0.093 0.000 1.035 167 T CA -0.730 61.352 62.100 -0.029 0.000 1.028 167 T CB 2.486 71.312 68.868 -0.069 0.000 1.109 167 T HN -0.137 nan 8.240 nan 0.000 0.514 168 K N 0.043 120.400 120.400 -0.071 0.000 2.418 168 K HA 0.047 4.366 4.320 -0.003 0.000 0.195 168 K C 1.959 178.499 176.600 -0.101 0.000 1.035 168 K CA 0.533 56.773 56.287 -0.079 0.000 1.003 168 K CB -0.139 32.345 32.500 -0.027 0.000 0.793 168 K HN 0.635 nan 8.250 nan 0.000 0.494 169 T N 0.700 115.184 114.554 -0.116 0.000 2.698 169 T HA -0.091 4.258 4.350 -0.003 0.000 0.260 169 T C 1.905 176.470 174.700 -0.226 0.000 1.044 169 T CA 1.262 63.294 62.100 -0.114 0.000 1.149 169 T CB -0.209 68.597 68.868 -0.104 0.000 0.864 169 T HN 0.272 nan 8.240 nan 0.000 0.419 170 A N 2.000 124.555 122.820 -0.442 0.000 1.849 170 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 170 A C 2.618 179.974 177.584 -0.381 0.000 1.202 170 A CA 3.204 54.900 52.037 -0.568 0.000 0.629 170 A CB -1.475 17.185 19.000 -0.567 0.000 0.834 170 A HN 0.528 nan 8.150 nan 0.000 0.447 171 R N -1.569 118.695 120.500 -0.393 0.000 2.136 171 R HA -0.275 4.063 4.340 -0.003 0.000 0.242 171 R C 2.615 178.333 176.300 -0.969 0.000 1.131 171 R CA 4.167 59.916 56.100 -0.586 0.000 0.937 171 R CB -1.957 28.111 30.300 -0.388 0.000 0.863 171 R HN 0.986 nan 8.270 nan 0.000 0.435 172 R N -0.597 119.588 120.500 -0.526 0.000 2.083 172 R HA -0.006 4.332 4.340 -0.003 0.000 0.237 172 R C 2.355 178.587 176.300 -0.114 0.000 1.137 172 R CA 1.975 57.913 56.100 -0.270 0.000 0.951 172 R CB -1.592 28.714 30.300 0.010 0.000 0.851 172 R HN 0.790 nan 8.270 nan 0.000 0.434 173 F N 1.390 121.267 119.950 -0.121 0.000 2.161 173 F HA -0.036 4.490 4.527 -0.003 0.000 0.300 173 F C 2.617 178.481 175.800 0.107 0.000 1.089 173 F CA 1.184 59.236 58.000 0.086 0.000 1.282 173 F CB -0.385 38.783 39.000 0.280 0.000 1.010 173 F HN 0.358 nan 8.300 nan 0.000 0.485 174 A N -0.476 122.266 122.820 -0.131 0.000 1.898 174 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 174 A C 1.992 179.554 177.584 -0.035 0.000 1.181 174 A CA 1.458 53.409 52.037 -0.143 0.000 0.620 174 A CB -1.431 17.389 19.000 -0.301 0.000 0.819 174 A HN 0.464 nan 8.150 nan 0.000 0.442 175 Y N 0.074 120.334 120.300 -0.066 0.000 2.102 175 Y HA -0.259 4.290 4.550 -0.002 0.000 0.280 175 Y C 2.326 178.175 175.900 -0.084 0.000 1.178 175 Y CA 1.126 59.179 58.100 -0.079 0.000 1.146 175 Y CB -1.243 37.185 38.460 -0.053 0.000 0.968 175 Y HN 0.415 nan 8.280 nan 0.000 0.504 176 L N -1.246 120.007 121.223 0.052 0.000 2.141 176 L HA -0.159 4.179 4.340 -0.003 0.000 0.209 176 L C 2.312 179.109 176.870 -0.123 0.000 1.094 176 L CA 1.286 56.096 54.840 -0.048 0.000 0.763 176 L CB -0.595 41.418 42.059 -0.076 0.000 0.908 176 L HN 0.129 nan 8.230 nan 0.000 0.437 177 F N -0.175 119.590 119.950 -0.307 0.000 2.134 177 F HA -0.174 4.352 4.527 -0.003 0.000 0.299 177 F C 1.987 177.737 175.800 -0.084 0.000 1.097 177 F CA 1.979 59.816 58.000 -0.272 0.000 1.264 177 F CB -0.228 38.712 39.000 -0.099 0.000 1.001 177 F HN -0.098 nan 8.300 nan 0.000 0.479 178 V N 1.037 121.044 119.914 0.155 0.000 2.307 178 V HA -0.314 3.804 4.120 -0.003 0.000 0.245 178 V C 2.210 178.246 176.094 -0.097 0.000 1.045 178 V CA 2.034 64.319 62.300 -0.026 0.000 1.024 178 V CB -0.877 30.787 31.823 -0.264 0.000 0.651 178 V HN 0.365 nan 8.190 nan 0.000 0.449 179 N N 0.444 119.085 118.700 -0.099 0.000 2.021 179 N HA -0.186 4.553 4.740 -0.003 0.000 0.198 179 N C 1.764 177.189 175.510 -0.142 0.000 1.041 179 N CA 2.022 55.002 53.050 -0.117 0.000 0.862 179 N CB -0.480 37.968 38.487 -0.066 0.000 1.048 179 N HN 0.429 nan 8.380 nan 0.000 0.427 180 I N 1.283 121.763 120.570 -0.152 0.000 2.163 180 I HA -0.253 3.916 4.170 -0.003 0.000 0.243 180 I C 1.836 177.916 176.117 -0.061 0.000 1.085 180 I CA 1.025 62.254 61.300 -0.118 0.000 1.347 180 I CB -0.212 37.667 38.000 -0.203 0.000 1.044 180 I HN 0.160 nan 8.210 nan 0.000 0.408 181 N N 0.342 118.949 118.700 -0.154 0.000 2.207 181 N HA -0.053 4.685 4.740 -0.003 0.000 0.182 181 N C 1.305 176.863 175.510 0.080 0.000 1.020 181 N CA 1.649 54.714 53.050 0.026 0.000 0.858 181 N CB 0.143 38.553 38.487 -0.127 0.000 0.991 181 N HN 0.326 nan 8.380 nan 0.000 0.427 182 V N -1.234 118.655 119.914 -0.042 0.000 3.006 182 V HA 0.226 4.344 4.120 -0.003 0.000 0.357 182 V C 0.442 176.393 176.094 -0.237 0.000 1.377 182 V CA -0.010 62.234 62.300 -0.093 0.000 1.198 182 V CB -0.597 31.271 31.823 0.075 0.000 1.216 182 V HN 0.265 nan 8.190 nan 0.000 0.520 183 T N -2.220 112.078 114.554 -0.427 0.000 3.669 183 T HA -0.223 4.125 4.350 -0.003 0.000 0.371 183 T C 0.294 174.822 174.700 -0.286 0.000 0.763 183 T CA 1.261 63.108 62.100 -0.422 0.000 1.877 183 T CB -2.512 65.997 68.868 -0.598 0.000 1.799 183 T HN 0.962 nan 8.240 nan 0.000 0.720 184 S N -0.173 115.360 115.700 -0.279 0.000 2.671 184 S HA 0.593 5.061 4.470 -0.003 0.000 0.277 184 S C -1.014 173.389 174.600 -0.328 0.000 1.165 184 S CA -1.139 56.836 58.200 -0.375 0.000 0.822 184 S CB 1.738 64.572 63.200 -0.609 0.000 1.150 184 S HN 0.391 nan 8.310 nan 0.000 0.479 185 E N 1.672 121.626 120.200 -0.410 0.000 2.197 185 E HA 0.300 4.648 4.350 -0.003 0.000 0.281 185 E C -1.881 174.459 176.600 -0.433 0.000 0.995 185 E CA -2.244 53.921 56.400 -0.392 0.000 0.808 185 E CB 1.000 30.430 29.700 -0.451 0.000 1.093 185 E HN 0.125 nan 8.360 nan 0.000 0.394 186 P HA -0.263 nan 4.420 nan 0.000 0.219 186 P C 1.211 178.378 177.300 -0.221 0.000 1.161 186 P CA 1.791 64.737 63.100 -0.257 0.000 0.909 186 P CB -0.116 31.445 31.700 -0.231 0.000 0.793 187 H N -0.748 118.214 119.070 -0.181 0.000 2.541 187 H HA -0.029 4.525 4.556 -0.003 0.000 0.289 187 H C 0.993 176.283 175.328 -0.064 0.000 1.054 187 H CA 1.135 57.114 56.048 -0.116 0.000 1.250 187 H CB -0.500 29.188 29.762 -0.123 0.000 1.369 187 H HN 0.291 nan 8.280 nan 0.000 0.578 188 E N 1.013 120.946 120.200 -0.446 0.000 2.460 188 E HA 0.116 4.465 4.350 -0.003 0.000 0.200 188 E C 0.446 177.021 176.600 -0.042 0.000 1.011 188 E CA 0.217 56.450 56.400 -0.278 0.000 0.912 188 E CB 1.243 30.653 29.700 -0.483 0.000 0.953 188 E HN 0.363 nan 8.360 nan 0.000 0.494 189 V N -0.738 119.161 119.914 -0.025 0.000 2.555 189 V HA 0.427 4.546 4.120 -0.003 0.000 0.302 189 V C 0.046 176.301 176.094 0.268 0.000 1.038 189 V CA -1.211 61.205 62.300 0.194 0.000 0.887 189 V CB 1.798 33.780 31.823 0.264 0.000 0.991 189 V HN -0.015 nan 8.190 nan 0.000 0.434 190 S N 3.800 119.727 115.700 0.378 0.000 2.563 190 S HA 0.343 4.812 4.470 -0.003 0.000 0.294 190 S C 1.514 176.367 174.600 0.421 0.000 1.279 190 S CA 0.272 58.699 58.200 0.378 0.000 1.069 190 S CB 0.805 64.261 63.200 0.427 0.000 0.828 190 S HN 1.768 nan 8.310 nan 0.000 0.497 191 A N 5.256 128.251 122.820 0.292 0.000 1.877 191 A HA -0.040 4.278 4.320 -0.003 0.000 0.216 191 A C 2.027 179.799 177.584 0.314 0.000 1.186 191 A CA 1.603 53.783 52.037 0.238 0.000 0.620 191 A CB -0.906 18.147 19.000 0.089 0.000 0.822 191 A HN 0.911 nan 8.150 nan 0.000 0.443 192 L N -1.423 120.029 121.223 0.382 0.000 1.990 192 L HA -0.184 4.154 4.340 -0.003 0.000 0.213 192 L C 2.232 179.348 176.870 0.411 0.000 1.072 192 L CA 2.590 57.692 54.840 0.436 0.000 0.755 192 L CB -0.951 41.355 42.059 0.412 0.000 0.889 192 L HN 0.663 nan 8.230 nan 0.000 0.432 193 W N -0.567 120.878 121.300 0.242 0.000 2.318 193 W HA -0.324 4.335 4.660 -0.002 0.000 0.313 193 W C 2.425 179.207 176.519 0.438 0.000 1.221 193 W CA 2.191 59.678 57.345 0.238 0.000 1.266 193 W CB -0.760 28.804 29.460 0.173 0.000 1.150 193 W HN 0.302 nan 8.180 nan 0.000 0.496 194 F N 0.451 120.466 119.950 0.108 0.000 2.146 194 F HA -0.155 4.370 4.527 -0.002 0.000 0.298 194 F C 2.191 177.952 175.800 -0.065 0.000 1.096 194 F CA 2.087 59.991 58.000 -0.160 0.000 1.275 194 F CB -0.741 38.288 39.000 0.049 0.000 1.008 194 F HN -0.195 nan 8.300 nan 0.000 0.480 195 L N -1.284 120.002 121.223 0.105 0.000 2.083 195 L HA -0.235 4.104 4.340 -0.003 0.000 0.209 195 L C 2.326 179.180 176.870 -0.026 0.000 1.083 195 L CA 1.736 56.590 54.840 0.023 0.000 0.752 195 L CB -1.010 41.091 42.059 0.070 0.000 0.899 195 L HN 0.460 nan 8.230 nan 0.000 0.433 196 W N 0.168 121.385 121.300 -0.137 0.000 2.354 196 W HA -0.309 4.350 4.660 -0.002 0.000 0.315 196 W C 2.650 178.986 176.519 -0.307 0.000 1.206 196 W CA 1.608 58.849 57.345 -0.174 0.000 1.290 196 W CB -0.744 28.642 29.460 -0.124 0.000 1.152 196 W HN 0.093 nan 8.180 nan 0.000 0.489 197 Y N 0.813 120.745 120.300 -0.613 0.000 2.069 197 Y HA -0.373 4.176 4.550 -0.002 0.000 0.278 197 Y C 2.382 177.771 175.900 -0.852 0.000 1.175 197 Y CA 3.335 60.865 58.100 -0.949 0.000 1.134 197 Y CB -0.921 36.887 38.460 -1.086 0.000 0.965 197 Y HN -0.124 nan 8.280 nan 0.000 0.498 198 V N 0.801 120.360 119.914 -0.592 0.000 2.358 198 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 198 V C 2.481 178.269 176.094 -0.511 0.000 1.047 198 V CA 2.158 64.176 62.300 -0.469 0.000 1.035 198 V CB -0.699 30.947 31.823 -0.294 0.000 0.658 198 V HN 0.331 nan 8.190 nan 0.000 0.452 199 K N 1.011 121.131 120.400 -0.467 0.000 2.044 199 K HA -0.279 4.039 4.320 -0.003 0.000 0.210 199 K C 2.078 178.322 176.600 -0.593 0.000 1.049 199 K CA 2.388 58.422 56.287 -0.420 0.000 0.927 199 K CB -0.244 32.069 32.500 -0.312 0.000 0.713 199 K HN 0.716 nan 8.250 nan 0.000 0.443 200 Q N -0.702 118.578 119.800 -0.867 0.000 2.491 200 Q HA -0.029 4.309 4.340 -0.003 0.000 0.214 200 Q C 1.105 176.452 176.000 -1.089 0.000 0.970 200 Q CA 0.851 56.088 55.803 -0.942 0.000 0.960 200 Q CB -0.394 27.585 28.738 -1.265 0.000 0.996 200 Q HN 0.173 nan 8.270 nan 0.000 0.524 201 C N -1.018 117.585 119.300 -1.161 0.000 3.183 201 C HA 0.644 5.102 4.460 -0.003 0.000 0.285 201 C C 1.442 175.748 174.990 -1.140 0.000 1.313 201 C CA 0.003 57.970 59.018 -1.750 0.000 1.711 201 C CB -0.198 26.562 27.740 -1.632 0.000 2.135 201 C HN 0.788 nan 8.230 nan 0.000 0.651 202 G N 0.427 108.828 108.800 -0.666 0.000 2.138 202 G HA2 0.343 4.301 3.960 -0.003 0.000 0.193 202 G HA3 0.343 4.301 3.960 -0.003 0.000 0.193 202 G C 0.479 175.227 174.900 -0.253 0.000 0.998 202 G CA 0.088 44.971 45.100 -0.362 0.000 0.668 202 G HN 1.611 nan 8.290 nan 0.000 0.516 203 G N -1.611 107.016 108.800 -0.289 0.000 2.698 203 G HA2 0.204 4.163 3.960 -0.003 0.000 0.225 203 G HA3 0.204 4.163 3.960 -0.003 0.000 0.225 203 G C 1.252 176.107 174.900 -0.076 0.000 1.345 203 G CA 1.127 46.129 45.100 -0.162 0.000 0.871 203 G HN 1.858 nan 8.290 nan 0.000 0.540 204 T N -2.393 112.163 114.554 0.003 0.000 2.607 204 T HA -0.177 4.171 4.350 -0.003 0.000 0.267 204 T C 2.367 177.097 174.700 0.050 0.000 1.049 204 T CA 3.198 65.340 62.100 0.070 0.000 1.162 204 T CB -1.294 67.602 68.868 0.047 0.000 0.863 204 T HN 1.277 nan 8.240 nan 0.000 0.424 205 T N 2.029 116.582 114.554 -0.002 0.000 2.527 205 T HA -0.250 4.098 4.350 -0.003 0.000 0.258 205 T C 2.212 176.929 174.700 0.028 0.000 1.175 205 T CA 2.060 64.156 62.100 -0.006 0.000 1.168 205 T CB -0.382 68.476 68.868 -0.017 0.000 0.860 205 T HN 0.363 nan 8.240 nan 0.000 0.429 206 R N 0.306 120.818 120.500 0.019 0.000 2.070 206 R HA 0.041 4.380 4.340 -0.003 0.000 0.232 206 R C 2.564 178.951 176.300 0.146 0.000 1.138 206 R CA 1.310 57.452 56.100 0.069 0.000 0.936 206 R CB -1.176 29.145 30.300 0.034 0.000 0.839 206 R HN 0.460 nan 8.270 nan 0.000 0.429 207 I N -0.197 120.438 120.570 0.108 0.000 2.194 207 I HA -0.238 3.931 4.170 -0.003 0.000 0.246 207 I C 0.199 176.512 176.117 0.327 0.000 1.093 207 I CA 1.248 62.664 61.300 0.194 0.000 1.355 207 I CB 0.204 38.274 38.000 0.116 0.000 1.046 207 I HN -0.043 nan 8.210 nan 0.000 0.413 208 F N 1.040 121.059 119.950 0.114 0.000 2.716 208 F HA 0.318 4.843 4.527 -0.003 0.000 0.354 208 F C 0.031 175.857 175.800 0.043 0.000 1.168 208 F CA -1.062 56.988 58.000 0.084 0.000 1.045 208 F CB 0.879 39.948 39.000 0.116 0.000 1.311 208 F HN -0.146 nan 8.300 nan 0.000 0.477 209 S N 4.675 120.183 115.700 -0.319 0.000 2.405 209 S HA 0.411 4.880 4.470 -0.003 0.000 0.291 209 S C 0.338 174.762 174.600 -0.292 0.000 1.137 209 S CA -0.786 57.278 58.200 -0.227 0.000 1.061 209 S CB 0.654 63.742 63.200 -0.185 0.000 1.001 209 S HN 0.439 nan 8.310 nan 0.000 0.507 215 Q N 0.902 120.645 119.800 -0.095 0.000 3.876 215 Q HA -0.121 4.217 4.340 -0.003 0.000 0.376 215 Q C -0.131 175.797 176.000 -0.120 0.000 1.135 215 Q CA 0.769 56.515 55.803 -0.095 0.000 1.323 215 Q CB 0.183 28.874 28.738 -0.077 0.000 1.018 215 Q HN 0.391 nan 8.270 nan 0.000 0.456 216 E N 3.159 123.279 120.200 -0.132 0.000 2.231 216 E HA 0.425 4.773 4.350 -0.003 0.000 0.277 216 E C -0.447 176.067 176.600 -0.143 0.000 0.999 216 E CA -0.336 55.984 56.400 -0.134 0.000 0.827 216 E CB 1.225 30.824 29.700 -0.168 0.000 1.101 216 E HN 0.475 nan 8.360 nan 0.000 0.393 217 R N 1.606 122.008 120.500 -0.164 0.000 2.795 217 R HA 0.550 4.888 4.340 -0.003 0.000 0.275 217 R C -0.128 175.936 176.300 -0.392 0.000 0.981 217 R CA -0.818 55.097 56.100 -0.309 0.000 0.917 217 R CB 2.352 32.462 30.300 -0.317 0.000 1.202 217 R HN 0.240 nan 8.270 nan 0.000 0.469 218 K N 0.993 121.022 120.400 -0.618 0.000 2.350 218 K HA 0.454 4.772 4.320 -0.003 0.000 0.241 218 K C -1.052 175.348 176.600 -0.332 0.000 0.994 218 K CA -0.808 55.166 56.287 -0.520 0.000 0.839 218 K CB 1.355 33.593 32.500 -0.436 0.000 1.244 218 K HN 0.196 nan 8.250 nan 0.000 0.443 219 F N 1.175 121.158 119.950 0.055 0.000 2.420 219 F HA 0.130 4.655 4.527 -0.002 0.000 0.352 219 F C 0.415 176.353 175.800 0.230 0.000 1.108 219 F CA -0.712 57.356 58.000 0.114 0.000 1.162 219 F CB 0.890 39.911 39.000 0.034 0.000 1.118 219 F HN 0.038 nan 8.300 nan 0.000 0.510 220 V N 4.252 124.414 119.914 0.413 0.000 2.452 220 V HA 0.259 4.377 4.120 -0.003 0.000 0.286 220 V C 0.987 177.059 176.094 -0.036 0.000 0.995 220 V CA 1.354 63.772 62.300 0.197 0.000 1.116 220 V CB -0.160 31.733 31.823 0.117 0.000 0.954 220 V HN 1.099 nan 8.190 nan 0.000 0.473 221 G N 3.317 111.883 108.800 -0.390 0.000 2.194 221 G HA2 0.181 4.139 3.960 -0.003 0.000 0.236 221 G HA3 0.181 4.139 3.960 -0.003 0.000 0.236 221 G C 0.670 175.118 174.900 -0.754 0.000 0.987 221 G CA -0.212 44.263 45.100 -1.041 0.000 0.635 221 G HN 2.304 nan 8.290 nan 0.000 0.520 222 G N -1.493 107.209 108.800 -0.164 0.000 2.525 222 G HA2 0.446 4.405 3.960 -0.003 0.000 0.685 222 G HA3 0.446 4.405 3.960 -0.003 0.000 0.685 222 G C 0.652 175.611 174.900 0.099 0.000 1.285 222 G CA 0.878 46.024 45.100 0.077 0.000 0.849 222 G HN 1.829 nan 8.290 nan 0.000 0.653 223 S N -0.174 115.630 115.700 0.173 0.000 2.496 223 S HA 0.193 4.662 4.470 -0.003 0.000 0.224 223 S C 2.418 177.013 174.600 -0.009 0.000 0.996 223 S CA 1.537 59.810 58.200 0.123 0.000 0.927 223 S CB 0.185 63.562 63.200 0.294 0.000 0.774 223 S HN 2.102 nan 8.310 nan 0.000 0.524 224 G N 1.422 110.254 108.800 0.053 0.000 2.498 224 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.219 224 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.219 224 G C 1.443 176.336 174.900 -0.012 0.000 1.119 224 G CA 0.529 45.666 45.100 0.062 0.000 0.766 224 G HN 0.649 nan 8.290 nan 0.000 0.552 225 Q N -0.121 119.633 119.800 -0.076 0.000 2.226 225 Q HA -0.045 4.294 4.340 -0.003 0.000 0.204 225 Q C 2.699 178.614 176.000 -0.143 0.000 0.975 225 Q CA 0.922 56.658 55.803 -0.112 0.000 0.866 225 Q CB -0.188 28.458 28.738 -0.153 0.000 0.915 225 Q HN 0.424 nan 8.270 nan 0.000 0.440 226 V N 0.453 120.246 119.914 -0.202 0.000 2.255 226 V HA -0.284 3.834 4.120 -0.003 0.000 0.247 226 V C 2.169 178.200 176.094 -0.104 0.000 1.051 226 V CA 2.105 64.282 62.300 -0.205 0.000 1.018 226 V CB -0.523 31.154 31.823 -0.243 0.000 0.641 226 V HN 0.298 nan 8.190 nan 0.000 0.445 227 S N -0.702 114.960 115.700 -0.063 0.000 2.345 227 S HA -0.193 4.276 4.470 -0.003 0.000 0.219 227 S C 1.906 176.487 174.600 -0.032 0.000 1.031 227 S CA 1.486 59.667 58.200 -0.032 0.000 0.984 227 S CB -0.317 62.881 63.200 -0.004 0.000 0.874 227 S HN 0.666 nan 8.310 nan 0.000 0.451 228 E N 0.936 121.120 120.200 -0.026 0.000 2.108 228 E HA -0.212 4.137 4.350 -0.003 0.000 0.203 228 E C 2.293 178.872 176.600 -0.034 0.000 1.022 228 E CA 1.210 57.596 56.400 -0.023 0.000 0.823 228 E CB -0.100 29.590 29.700 -0.016 0.000 0.744 228 E HN 0.250 nan 8.360 nan 0.000 0.456 229 R N 0.050 120.520 120.500 -0.050 0.000 2.148 229 R HA -0.025 4.313 4.340 -0.003 0.000 0.223 229 R C 2.329 178.604 176.300 -0.041 0.000 1.088 229 R CA 0.745 56.816 56.100 -0.048 0.000 0.985 229 R CB -0.292 29.970 30.300 -0.063 0.000 0.880 229 R HN 0.324 nan 8.270 nan 0.000 0.451 230 I N 0.677 121.222 120.570 -0.042 0.000 2.353 230 I HA -0.202 3.966 4.170 -0.003 0.000 0.248 230 I C 2.662 178.760 176.117 -0.031 0.000 1.119 230 I CA 0.908 62.187 61.300 -0.034 0.000 1.417 230 I CB -0.194 37.786 38.000 -0.033 0.000 1.078 230 I HN 0.098 nan 8.210 nan 0.000 0.421 231 M N 0.693 120.274 119.600 -0.032 0.000 2.159 231 M HA -0.243 4.235 4.480 -0.003 0.000 0.263 231 M C 1.617 177.902 176.300 -0.025 0.000 1.063 231 M CA 1.870 57.150 55.300 -0.032 0.000 1.110 231 M CB -0.186 32.396 32.600 -0.030 0.000 1.374 231 M HN 0.158 nan 8.290 nan 0.000 0.411 232 D N 0.557 120.943 120.400 -0.023 0.000 2.123 232 D HA -0.160 4.478 4.640 -0.003 0.000 0.196 232 D C 1.968 178.259 176.300 -0.015 0.000 0.992 232 D CA 1.327 55.316 54.000 -0.018 0.000 0.833 232 D CB -0.377 40.411 40.800 -0.020 0.000 0.954 232 D HN 0.414 nan 8.370 nan 0.000 0.455 233 L N -0.001 121.211 121.223 -0.018 0.000 2.217 233 L HA -0.043 4.295 4.340 -0.003 0.000 0.211 233 L C 2.240 179.105 176.870 -0.009 0.000 1.107 233 L CA 0.462 55.294 54.840 -0.014 0.000 0.783 233 L CB -0.044 42.005 42.059 -0.016 0.000 0.919 233 L HN 0.042 nan 8.230 nan 0.000 0.442 234 L N -1.442 119.772 121.223 -0.015 0.000 2.416 234 L HA 0.191 4.529 4.340 -0.003 0.000 0.216 234 L C 1.561 178.425 176.870 -0.010 0.000 1.098 234 L CA 0.424 55.255 54.840 -0.016 0.000 0.840 234 L CB -0.374 41.663 42.059 -0.037 0.000 0.981 234 L HN 0.404 nan 8.230 nan 0.000 0.462 235 G N 2.032 110.826 108.800 -0.010 0.000 2.556 235 G HA2 -0.413 3.545 3.960 -0.003 0.000 0.283 235 G HA3 -0.413 3.545 3.960 -0.003 0.000 0.283 235 G C 0.171 175.066 174.900 -0.008 0.000 1.177 235 G CA 0.463 45.563 45.100 -0.001 0.000 0.978 235 G HN 0.515 nan 8.290 nan 0.000 0.554 236 D N 0.665 121.070 120.400 0.009 0.000 2.325 236 D HA 0.181 4.820 4.640 -0.003 0.000 0.234 236 D C 1.665 177.961 176.300 -0.006 0.000 1.122 236 D CA 0.770 54.773 54.000 0.005 0.000 0.850 236 D CB 0.017 40.834 40.800 0.029 0.000 0.921 236 D HN 0.674 nan 8.370 nan 0.000 0.513 237 Q N -0.081 119.701 119.800 -0.030 0.000 2.320 237 Q HA 0.178 4.517 4.340 -0.003 0.000 0.201 237 Q C -0.287 175.591 176.000 -0.202 0.000 0.910 237 Q CA 0.007 55.741 55.803 -0.115 0.000 0.946 237 Q CB 1.260 29.951 28.738 -0.079 0.000 1.062 237 Q HN 0.183 nan 8.270 nan 0.000 0.503 238 V N 2.085 121.912 119.914 -0.145 0.000 2.384 238 V HA 0.246 4.365 4.120 -0.003 0.000 0.287 238 V C -0.193 175.797 176.094 -0.174 0.000 1.020 238 V CA -0.671 61.532 62.300 -0.161 0.000 0.850 238 V CB 1.545 33.306 31.823 -0.104 0.000 0.987 238 V HN 0.021 nan 8.190 nan 0.000 0.436 239 K N 6.089 126.341 120.400 -0.247 0.000 2.339 239 K HA 0.568 4.886 4.320 -0.003 0.000 0.264 239 K C -0.637 175.869 176.600 -0.156 0.000 0.986 239 K CA -0.384 55.723 56.287 -0.300 0.000 0.866 239 K CB 2.165 34.269 32.500 -0.662 0.000 1.103 239 K HN 0.498 nan 8.250 nan 0.000 0.441 240 L N 1.880 123.080 121.223 -0.038 0.000 2.468 240 L HA 0.183 4.521 4.340 -0.003 0.000 0.254 240 L C 0.864 177.836 176.870 0.170 0.000 1.171 240 L CA -0.511 54.345 54.840 0.027 0.000 0.809 240 L CB 0.139 42.201 42.059 0.006 0.000 1.155 240 L HN 0.716 nan 8.230 nan 0.000 0.473 241 N N 0.046 118.774 118.700 0.046 0.000 2.708 241 N HA -0.228 4.511 4.740 -0.003 0.000 0.249 241 N C -0.438 175.029 175.510 -0.072 0.000 1.097 241 N CA 0.766 53.808 53.050 -0.013 0.000 0.710 241 N CB -1.439 37.045 38.487 -0.005 0.000 1.032 241 N HN 0.631 nan 8.380 nan 0.000 0.551 242 H N -0.708 118.285 119.070 -0.128 0.000 2.340 242 H HA 0.325 4.880 4.556 -0.003 0.000 0.233 242 H C -2.383 172.853 175.328 -0.153 0.000 1.435 242 H CA -1.388 54.591 56.048 -0.114 0.000 1.389 242 H CB 0.846 30.534 29.762 -0.124 0.000 1.491 242 H HN 0.098 nan 8.280 nan 0.000 0.518 243 P HA -0.014 nan 4.420 nan 0.000 0.271 243 P C -0.082 177.184 177.300 -0.057 0.000 1.233 243 P CA -0.146 62.870 63.100 -0.140 0.000 0.764 243 P CB 0.990 32.617 31.700 -0.121 0.000 0.825 244 V N 3.981 123.868 119.914 -0.045 0.000 2.555 244 V HA 0.103 4.222 4.120 -0.003 0.000 0.286 244 V C 1.599 177.681 176.094 -0.020 0.000 1.044 244 V CA 0.908 63.192 62.300 -0.026 0.000 1.026 244 V CB 0.519 32.318 31.823 -0.039 0.000 0.981 244 V HN 0.737 nan 8.190 nan 0.000 0.480 245 T N 0.500 115.063 114.554 0.016 0.000 2.964 245 T HA 0.231 4.579 4.350 -0.003 0.000 0.249 245 T C 0.310 174.966 174.700 -0.073 0.000 1.000 245 T CA 0.070 62.187 62.100 0.027 0.000 0.992 245 T CB 0.169 69.112 68.868 0.125 0.000 1.087 245 T HN 0.632 nan 8.240 nan 0.000 0.489 246 H N 0.036 119.052 119.070 -0.091 0.000 2.679 246 H HA 0.745 5.299 4.556 -0.003 0.000 0.360 246 H C -1.412 173.836 175.328 -0.134 0.000 1.105 246 H CA -0.826 55.159 56.048 -0.105 0.000 1.196 246 H CB 2.212 31.947 29.762 -0.046 0.000 1.636 246 H HN 0.046 nan 8.280 nan 0.000 0.531 247 V N 2.927 122.770 119.914 -0.118 0.000 2.409 247 V HA 0.191 4.309 4.120 -0.003 0.000 0.290 247 V C -0.523 175.626 176.094 0.091 0.000 1.017 247 V CA -0.677 61.611 62.300 -0.021 0.000 0.841 247 V CB 1.460 33.257 31.823 -0.044 0.000 1.003 247 V HN 0.764 nan 8.190 nan 0.000 0.426 248 D N 3.697 124.169 120.400 0.120 0.000 2.256 248 D HA 0.296 4.934 4.640 -0.003 0.000 0.240 248 D C 0.210 176.574 176.300 0.107 0.000 1.062 248 D CA -0.191 53.883 54.000 0.123 0.000 0.832 248 D CB 2.458 43.324 40.800 0.109 0.000 1.135 248 D HN 0.639 nan 8.370 nan 0.000 0.484 249 Q N 1.968 121.831 119.800 0.106 0.000 2.214 249 Q HA 0.009 4.347 4.340 -0.003 0.000 0.229 249 Q C 1.134 177.165 176.000 0.051 0.000 0.835 249 Q CA -0.013 55.837 55.803 0.078 0.000 0.953 249 Q CB 0.393 29.187 28.738 0.094 0.000 1.131 249 Q HN 0.489 nan 8.270 nan 0.000 0.501 250 S N -0.125 115.608 115.700 0.054 0.000 2.500 250 S HA -0.071 4.397 4.470 -0.003 0.000 0.239 250 S C 0.823 175.438 174.600 0.024 0.000 0.989 250 S CA 0.642 58.865 58.200 0.039 0.000 0.951 250 S CB -0.100 63.125 63.200 0.042 0.000 0.759 250 S HN 0.291 nan 8.310 nan 0.000 0.523 251 S N 1.098 116.810 115.700 0.020 0.000 2.389 251 S HA 0.400 4.868 4.470 -0.003 0.000 0.201 251 S C 0.120 174.719 174.600 -0.001 0.000 1.422 251 S CA -0.331 57.874 58.200 0.008 0.000 1.216 251 S CB 0.686 63.890 63.200 0.007 0.000 1.130 251 S HN 0.254 nan 8.310 nan 0.000 0.465 252 D N 1.605 122.000 120.400 -0.009 0.000 4.448 252 D HA -0.341 4.298 4.640 -0.003 0.000 0.249 252 D C 0.134 176.409 176.300 -0.042 0.000 1.774 252 D CA 2.230 56.213 54.000 -0.027 0.000 1.581 252 D CB -1.374 39.413 40.800 -0.022 0.000 0.944 252 D HN 0.640 nan 8.370 nan 0.000 0.964 253 N N 0.234 118.919 118.700 -0.024 0.000 2.419 253 N HA 0.445 5.183 4.740 -0.003 0.000 0.264 253 N C -0.523 174.990 175.510 0.004 0.000 1.031 253 N CA -0.414 52.625 53.050 -0.019 0.000 0.951 253 N CB 0.833 39.312 38.487 -0.013 0.000 1.101 253 N HN 0.179 nan 8.380 nan 0.000 0.488 254 I N 4.158 124.735 120.570 0.012 0.000 2.379 254 I HA 0.184 4.352 4.170 -0.003 0.000 0.290 254 I C 0.007 176.173 176.117 0.082 0.000 1.063 254 I CA -0.263 61.065 61.300 0.046 0.000 1.351 254 I CB 0.478 38.507 38.000 0.048 0.000 1.410 254 I HN 0.365 nan 8.210 nan 0.000 0.505 255 I N 7.756 128.382 120.570 0.093 0.000 2.325 255 I HA 0.323 4.491 4.170 -0.003 0.000 0.291 255 I C -0.049 176.164 176.117 0.160 0.000 1.019 255 I CA -0.167 61.212 61.300 0.132 0.000 1.302 255 I CB 0.782 38.849 38.000 0.113 0.000 1.401 255 I HN 0.415 nan 8.210 nan 0.000 0.485 256 I N 6.244 126.934 120.570 0.200 0.000 2.433 256 I HA 0.310 4.479 4.170 -0.003 0.000 0.292 256 I C -0.116 176.106 176.117 0.177 0.000 1.001 256 I CA -0.471 60.935 61.300 0.177 0.000 1.119 256 I CB 1.942 40.040 38.000 0.164 0.000 1.289 256 I HN 0.594 nan 8.210 nan 0.000 0.438 257 E N 4.623 124.870 120.200 0.079 0.000 2.183 257 E HA 0.482 4.831 4.350 -0.003 0.000 0.271 257 E C -0.849 175.741 176.600 -0.016 0.000 0.919 257 E CA -0.573 55.775 56.400 -0.087 0.000 0.781 257 E CB 1.499 31.050 29.700 -0.248 0.000 1.140 257 E HN 0.651 nan 8.360 nan 0.000 0.402 258 T N 1.405 115.932 114.554 -0.045 0.000 2.944 258 T HA 0.190 4.539 4.350 -0.003 0.000 0.284 258 T C 1.116 175.707 174.700 -0.182 0.000 1.010 258 T CA -0.845 61.230 62.100 -0.042 0.000 1.025 258 T CB 1.092 69.996 68.868 0.060 0.000 1.079 258 T HN 0.490 nan 8.240 nan 0.000 0.516 259 L N 1.381 122.510 121.223 -0.157 0.000 2.089 259 L HA -0.166 4.172 4.340 -0.003 0.000 0.213 259 L C 2.030 178.730 176.870 -0.284 0.000 1.079 259 L CA 2.079 56.803 54.840 -0.193 0.000 0.758 259 L CB -0.818 41.190 42.059 -0.085 0.000 0.891 259 L HN 0.908 nan 8.230 nan 0.000 0.433 260 N N -1.737 116.852 118.700 -0.185 0.000 2.370 260 N HA -0.119 4.620 4.740 -0.003 0.000 0.198 260 N C -0.110 175.463 175.510 0.105 0.000 1.156 260 N CA 0.524 53.569 53.050 -0.008 0.000 0.839 260 N CB -0.660 37.797 38.487 -0.050 0.000 0.989 260 N HN 0.585 nan 8.380 nan 0.000 0.468 261 H N -1.687 117.314 119.070 -0.115 0.000 2.969 261 H HA -0.129 4.425 4.556 -0.003 0.000 0.269 261 H C -0.722 174.463 175.328 -0.238 0.000 1.230 261 H CA 0.930 56.868 56.048 -0.184 0.000 1.123 261 H CB -2.312 27.405 29.762 -0.075 0.000 1.289 261 H HN 0.498 nan 8.280 nan 0.000 0.364 262 E N 0.901 121.016 120.200 -0.141 0.000 2.349 262 E HA 0.314 4.663 4.350 -0.003 0.000 0.262 262 E C 0.205 176.567 176.600 -0.396 0.000 1.088 262 E CA -0.485 55.832 56.400 -0.139 0.000 0.899 262 E CB 0.869 30.609 29.700 0.066 0.000 1.044 262 E HN 0.334 nan 8.360 nan 0.000 0.420 263 H N 1.083 119.976 119.070 -0.294 0.000 2.690 263 H HA 0.350 4.904 4.556 -0.003 0.000 0.368 263 H C -1.212 173.818 175.328 -0.498 0.000 1.150 263 H CA -0.515 55.407 56.048 -0.211 0.000 1.174 263 H CB 1.172 30.876 29.762 -0.097 0.000 1.684 263 H HN 0.475 nan 8.280 nan 0.000 0.538 264 Y N 0.686 121.112 120.300 0.210 0.000 2.470 264 Y HA 0.188 4.737 4.550 -0.002 0.000 0.341 264 Y C -0.119 175.878 175.900 0.162 0.000 1.021 264 Y CA -0.859 57.358 58.100 0.196 0.000 1.025 264 Y CB 2.121 40.677 38.460 0.159 0.000 1.266 264 Y HN 0.511 nan 8.280 nan 0.000 0.448 265 E N 2.150 122.511 120.200 0.269 0.000 2.238 265 E HA 0.789 5.138 4.350 -0.003 0.000 0.267 265 E C -0.975 175.723 176.600 0.163 0.000 0.887 265 E CA -0.943 55.557 56.400 0.168 0.000 0.769 265 E CB 2.606 32.355 29.700 0.082 0.000 1.187 265 E HN 0.707 nan 8.360 nan 0.000 0.416 266 C N -0.223 119.149 119.300 0.120 0.000 3.320 266 C HA 0.509 4.967 4.460 -0.003 0.000 0.335 266 C C 0.671 175.677 174.990 0.027 0.000 1.430 266 C CA -0.759 58.328 59.018 0.115 0.000 1.271 266 C CB 1.282 29.119 27.740 0.163 0.000 1.609 266 C HN 0.915 nan 8.230 nan 0.000 0.457 267 K N -0.938 119.457 120.400 -0.008 0.000 2.323 267 K HA 0.312 4.631 4.320 -0.003 0.000 0.197 267 K C -0.756 175.522 176.600 -0.537 0.000 1.043 267 K CA 1.019 57.165 56.287 -0.235 0.000 0.997 267 K CB 0.151 32.525 32.500 -0.210 0.000 0.807 267 K HN 0.647 nan 8.250 nan 0.000 0.497 268 Y N -1.237 119.127 120.300 0.108 0.000 2.562 268 Y HA 0.393 4.941 4.550 -0.002 0.000 0.345 268 Y C -0.693 175.278 175.900 0.118 0.000 1.045 268 Y CA -1.328 56.857 58.100 0.142 0.000 1.028 268 Y CB 1.705 40.262 38.460 0.162 0.000 1.297 268 Y HN -0.443 nan 8.280 nan 0.000 0.463 269 V N 3.745 123.839 119.914 0.300 0.000 2.628 269 V HA 0.507 4.625 4.120 -0.003 0.000 0.306 269 V C -0.554 175.629 176.094 0.149 0.000 1.045 269 V CA -0.864 61.535 62.300 0.165 0.000 0.905 269 V CB 2.097 33.981 31.823 0.100 0.000 0.997 269 V HN 0.570 nan 8.190 nan 0.000 0.436 270 I N 3.269 123.877 120.570 0.063 0.000 2.382 270 I HA 0.318 4.487 4.170 -0.003 0.000 0.285 270 I C -0.070 176.014 176.117 -0.055 0.000 1.007 270 I CA -0.426 60.882 61.300 0.013 0.000 1.142 270 I CB 1.472 39.487 38.000 0.026 0.000 1.289 270 I HN 0.650 nan 8.210 nan 0.000 0.453 271 N N 5.040 123.626 118.700 -0.190 0.000 2.452 271 N HA 0.317 5.055 4.740 -0.003 0.000 0.266 271 N C 0.104 175.617 175.510 0.005 0.000 1.175 271 N CA 0.149 53.129 53.050 -0.118 0.000 0.945 271 N CB 0.893 39.220 38.487 -0.268 0.000 1.063 271 N HN 0.715 nan 8.380 nan 0.000 0.472 272 A N 4.530 127.377 122.820 0.045 0.000 2.812 272 A HA 0.328 4.646 4.320 -0.003 0.000 0.294 272 A C -0.271 177.369 177.584 0.093 0.000 1.014 272 A CA -0.540 51.542 52.037 0.075 0.000 1.024 272 A CB -0.636 18.392 19.000 0.047 0.000 1.162 272 A HN 0.706 nan 8.150 nan 0.000 0.511 273 I N -3.626 117.015 120.570 0.117 0.000 2.865 273 I HA 0.704 4.872 4.170 -0.003 0.000 0.302 273 I C -2.921 173.281 176.117 0.141 0.000 1.140 273 I CA -2.936 58.436 61.300 0.120 0.000 1.021 273 I CB 2.317 40.382 38.000 0.108 0.000 1.233 273 I HN -0.121 nan 8.210 nan 0.000 0.427 274 P HA 0.198 nan 4.420 nan 0.000 0.269 274 P C -2.305 175.051 177.300 0.093 0.000 1.217 274 P CA -0.987 62.184 63.100 0.118 0.000 0.783 274 P CB -0.128 31.635 31.700 0.104 0.000 0.898 275 P HA -0.226 nan 4.420 nan 0.000 0.214 275 P C 1.780 179.069 177.300 -0.019 0.000 1.169 275 P CA 2.335 65.434 63.100 -0.001 0.000 0.908 275 P CB -0.585 31.066 31.700 -0.082 0.000 0.791 276 T N -1.444 113.085 114.554 -0.041 0.000 2.759 276 T HA -0.146 4.202 4.350 -0.003 0.000 0.269 276 T C 1.659 176.356 174.700 -0.005 0.000 1.042 276 T CA 1.188 63.260 62.100 -0.047 0.000 1.140 276 T CB -0.812 68.021 68.868 -0.058 0.000 0.864 276 T HN -0.070 nan 8.240 nan 0.000 0.455 277 L N 0.273 121.519 121.223 0.037 0.000 2.131 277 L HA -0.002 4.336 4.340 -0.003 0.000 0.206 277 L C 2.974 179.892 176.870 0.081 0.000 1.087 277 L CA 1.367 56.246 54.840 0.065 0.000 0.767 277 L CB -0.953 41.170 42.059 0.108 0.000 0.917 277 L HN 0.271 nan 8.230 nan 0.000 0.441 278 T N 0.459 115.082 114.554 0.115 0.000 2.737 278 T HA -0.223 4.125 4.350 -0.003 0.000 0.269 278 T C 2.011 176.826 174.700 0.192 0.000 1.040 278 T CA 1.428 63.647 62.100 0.200 0.000 1.142 278 T CB -0.282 68.727 68.868 0.235 0.000 0.861 278 T HN 0.449 nan 8.240 nan 0.000 0.456 279 A N 1.379 124.246 122.820 0.078 0.000 2.070 279 A HA -0.084 4.234 4.320 -0.003 0.000 0.220 279 A C 2.214 179.782 177.584 -0.028 0.000 1.159 279 A CA 1.282 53.331 52.037 0.021 0.000 0.656 279 A CB -0.391 18.582 19.000 -0.045 0.000 0.800 279 A HN 0.450 nan 8.150 nan 0.000 0.453 280 K N -0.721 119.654 120.400 -0.041 0.000 2.366 280 K HA 0.174 4.492 4.320 -0.003 0.000 0.198 280 K C -0.025 176.427 176.600 -0.247 0.000 1.044 280 K CA 0.094 56.308 56.287 -0.123 0.000 0.973 280 K CB -0.049 32.415 32.500 -0.059 0.000 0.767 280 K HN 0.491 nan 8.250 nan 0.000 0.475 281 I N 1.640 122.098 120.570 -0.187 0.000 2.638 281 I HA -0.023 4.145 4.170 -0.003 0.000 0.286 281 I C 0.436 176.231 176.117 -0.537 0.000 1.088 281 I CA -0.290 60.788 61.300 -0.371 0.000 1.397 281 I CB 0.579 38.299 38.000 -0.466 0.000 1.414 281 I HN 0.105 nan 8.210 nan 0.000 0.566 282 H N 6.139 124.901 119.070 -0.514 0.000 2.604 282 H HA 0.299 4.854 4.556 -0.003 0.000 0.306 282 H C -1.055 174.034 175.328 -0.398 0.000 1.075 282 H CA -0.132 55.685 56.048 -0.384 0.000 1.357 282 H CB 0.712 30.161 29.762 -0.522 0.000 1.426 282 H HN 0.324 nan 8.280 nan 0.000 0.470 283 F N 1.441 121.427 119.950 0.060 0.000 2.426 283 F HA 0.463 4.988 4.527 -0.003 0.000 0.348 283 F C 0.957 176.801 175.800 0.073 0.000 1.124 283 F CA -0.666 57.373 58.000 0.064 0.000 1.008 283 F CB 1.176 40.200 39.000 0.040 0.000 1.139 283 F HN 0.514 nan 8.300 nan 0.000 0.452 284 R N 3.995 124.640 120.500 0.242 0.000 2.360 284 R HA 0.693 5.031 4.340 -0.003 0.000 0.318 284 R C -3.230 173.161 176.300 0.152 0.000 0.950 284 R CA -2.142 54.060 56.100 0.170 0.000 0.837 284 R CB 0.285 30.663 30.300 0.130 0.000 1.165 284 R HN 0.324 nan 8.270 nan 0.000 0.458 285 P HA 0.090 nan 4.420 nan 0.000 0.272 285 P C -0.486 176.890 177.300 0.126 0.000 1.240 285 P CA -0.469 62.691 63.100 0.100 0.000 0.791 285 P CB 0.608 32.343 31.700 0.058 0.000 0.978 286 E N 0.575 120.836 120.200 0.101 0.000 2.537 286 E HA -0.071 4.277 4.350 -0.003 0.000 0.269 286 E C 0.177 176.780 176.600 0.006 0.000 1.038 286 E CA 0.466 56.915 56.400 0.082 0.000 0.977 286 E CB 0.128 29.852 29.700 0.040 0.000 0.973 286 E HN 0.354 nan 8.360 nan 0.000 0.456 287 L N 3.117 124.300 121.223 -0.067 0.000 2.439 287 L HA 0.141 4.479 4.340 -0.003 0.000 0.269 287 L C -1.880 174.916 176.870 -0.122 0.000 1.179 287 L CA -1.818 52.917 54.840 -0.175 0.000 0.828 287 L CB -0.288 41.588 42.059 -0.304 0.000 1.106 287 L HN 0.207 nan 8.230 nan 0.000 0.467 288 P HA -0.055 nan 4.420 nan 0.000 0.265 288 P C 0.183 177.414 177.300 -0.115 0.000 1.187 288 P CA 0.143 63.181 63.100 -0.103 0.000 0.766 288 P CB 0.747 32.382 31.700 -0.109 0.000 0.820 289 A N 3.166 125.934 122.820 -0.087 0.000 1.892 289 A HA -0.287 4.031 4.320 -0.003 0.000 0.218 289 A C 2.141 179.646 177.584 -0.131 0.000 1.188 289 A CA 2.192 54.173 52.037 -0.093 0.000 0.631 289 A CB -1.382 17.585 19.000 -0.055 0.000 0.822 289 A HN 0.683 nan 8.150 nan 0.000 0.447 290 E N -0.598 119.550 120.200 -0.087 0.000 2.068 290 E HA -0.318 4.030 4.350 -0.003 0.000 0.207 290 E C 2.304 178.788 176.600 -0.193 0.000 1.032 290 E CA 2.042 58.407 56.400 -0.059 0.000 0.839 290 E CB -0.195 29.491 29.700 -0.024 0.000 0.758 290 E HN 0.593 nan 8.360 nan 0.000 0.457 291 R N 0.015 120.391 120.500 -0.206 0.000 2.066 291 R HA -0.136 4.203 4.340 -0.003 0.000 0.232 291 R C 2.300 178.429 176.300 -0.285 0.000 1.131 291 R CA 1.463 57.403 56.100 -0.266 0.000 0.955 291 R CB -0.234 29.882 30.300 -0.306 0.000 0.851 291 R HN 0.190 nan 8.270 nan 0.000 0.432 292 N N 0.407 118.960 118.700 -0.246 0.000 2.247 292 N HA -0.201 4.537 4.740 -0.003 0.000 0.189 292 N C 1.484 176.829 175.510 -0.275 0.000 1.009 292 N CA 1.327 54.247 53.050 -0.217 0.000 0.872 292 N CB 0.018 38.408 38.487 -0.160 0.000 0.980 292 N HN 0.363 nan 8.380 nan 0.000 0.436 293 Q N -0.255 119.300 119.800 -0.408 0.000 2.134 293 Q HA 0.002 4.340 4.340 -0.003 0.000 0.195 293 Q C 2.127 177.763 176.000 -0.607 0.000 0.958 293 Q CA 0.229 55.667 55.803 -0.608 0.000 0.840 293 Q CB -0.594 27.488 28.738 -1.092 0.000 0.918 293 Q HN 0.324 nan 8.270 nan 0.000 0.467 294 L N 1.948 122.843 121.223 -0.547 0.000 1.956 294 L HA -0.192 4.147 4.340 -0.003 0.000 0.216 294 L C 2.318 178.999 176.870 -0.316 0.000 1.073 294 L CA 1.873 56.508 54.840 -0.341 0.000 0.762 294 L CB -0.893 41.037 42.059 -0.215 0.000 0.889 294 L HN 0.334 nan 8.230 nan 0.000 0.433 295 I N -2.589 117.818 120.570 -0.271 0.000 2.454 295 I HA -0.258 3.911 4.170 -0.003 0.000 0.254 295 I C 2.367 178.361 176.117 -0.205 0.000 1.156 295 I CA 1.650 62.823 61.300 -0.212 0.000 1.433 295 I CB -0.698 37.212 38.000 -0.150 0.000 1.082 295 I HN 0.430 nan 8.210 nan 0.000 0.432 296 Q N 1.371 121.037 119.800 -0.225 0.000 2.224 296 Q HA -0.032 4.306 4.340 -0.003 0.000 0.203 296 Q C 1.745 177.613 176.000 -0.220 0.000 0.970 296 Q CA 1.380 57.061 55.803 -0.203 0.000 0.865 296 Q CB 0.114 28.724 28.738 -0.214 0.000 0.922 296 Q HN 0.495 nan 8.270 nan 0.000 0.445 297 R N -0.485 119.851 120.500 -0.274 0.000 2.577 297 R HA 0.256 4.595 4.340 -0.003 0.000 0.344 297 R C -0.666 175.386 176.300 -0.413 0.000 1.037 297 R CA -0.078 55.852 56.100 -0.283 0.000 1.102 297 R CB 0.695 30.864 30.300 -0.218 0.000 1.313 297 R HN 0.162 nan 8.270 nan 0.000 0.561 298 L N 2.838 123.779 121.223 -0.470 0.000 2.283 298 L HA 0.404 4.743 4.340 -0.003 0.000 0.281 298 L C -2.335 174.217 176.870 -0.530 0.000 1.033 298 L CA -2.052 52.407 54.840 -0.635 0.000 0.848 298 L CB 0.935 42.594 42.059 -0.666 0.000 1.226 298 L HN -0.294 nan 8.230 nan 0.000 0.429 299 P HA 0.224 nan 4.420 nan 0.000 0.274 299 P C -0.304 176.764 177.300 -0.386 0.000 1.231 299 P CA -0.464 62.340 63.100 -0.493 0.000 0.790 299 P CB 0.608 32.020 31.700 -0.480 0.000 0.951 300 M N 0.803 120.348 119.600 -0.093 0.000 2.227 300 M HA 0.368 4.847 4.480 -0.003 0.000 0.316 300 M C 1.190 177.596 176.300 0.177 0.000 1.144 300 M CA -0.236 55.092 55.300 0.045 0.000 1.121 300 M CB -0.044 32.591 32.600 0.059 0.000 1.440 300 M HN 0.433 nan 8.290 nan 0.000 0.473 301 G N 0.197 109.085 108.800 0.147 0.000 2.543 301 G HA2 0.649 4.607 3.960 -0.003 0.000 0.290 301 G HA3 0.649 4.607 3.960 -0.003 0.000 0.290 301 G C -1.319 173.594 174.900 0.021 0.000 1.310 301 G CA -0.493 44.644 45.100 0.063 0.000 1.025 301 G HN 0.843 nan 8.290 nan 0.000 0.502 302 A N -0.847 121.948 122.820 -0.041 0.000 2.335 302 A HA 0.701 5.019 4.320 -0.003 0.000 0.304 302 A C -0.669 176.917 177.584 0.004 0.000 1.118 302 A CA -0.492 51.555 52.037 0.016 0.000 0.757 302 A CB 1.451 20.466 19.000 0.025 0.000 1.188 302 A HN 1.605 nan 8.150 nan 0.000 0.460 303 V N 0.509 120.487 119.914 0.107 0.000 2.971 303 V HA 0.696 4.815 4.120 -0.003 0.000 0.309 303 V C -0.698 175.590 176.094 0.324 0.000 1.130 303 V CA -0.684 61.729 62.300 0.188 0.000 0.964 303 V CB 1.714 33.671 31.823 0.223 0.000 1.029 303 V HN 0.709 nan 8.190 nan 0.000 0.427 304 I N 2.119 122.885 120.570 0.327 0.000 2.436 304 I HA 0.522 4.691 4.170 -0.003 0.000 0.289 304 I C -0.215 176.147 176.117 0.409 0.000 1.010 304 I CA -0.514 60.982 61.300 0.327 0.000 1.098 304 I CB 1.888 40.014 38.000 0.210 0.000 1.266 304 I HN 0.649 nan 8.210 nan 0.000 0.434 305 K N 5.631 126.294 120.400 0.437 0.000 2.183 305 K HA 0.652 4.971 4.320 -0.003 0.000 0.274 305 K C -1.542 175.144 176.600 0.144 0.000 1.009 305 K CA -0.364 56.133 56.287 0.351 0.000 0.888 305 K CB 1.187 33.962 32.500 0.459 0.000 1.078 305 K HN 0.714 nan 8.250 nan 0.000 0.459 306 C N 5.016 124.353 119.300 0.061 0.000 2.381 306 C HA 0.455 4.914 4.460 -0.003 0.000 0.328 306 C C -0.883 174.133 174.990 0.043 0.000 1.190 306 C CA -1.096 57.965 59.018 0.070 0.000 1.369 306 C CB 0.450 28.337 27.740 0.246 0.000 2.029 306 C HN 0.774 nan 8.230 nan 0.000 0.448 307 M N 3.942 123.526 119.600 -0.026 0.000 2.066 307 M HA 0.504 4.982 4.480 -0.003 0.000 0.340 307 M C -0.277 176.047 176.300 0.040 0.000 1.053 307 M CA -0.479 54.788 55.300 -0.056 0.000 0.983 307 M CB 1.059 33.639 32.600 -0.032 0.000 1.520 307 M HN 0.587 nan 8.290 nan 0.000 0.428 308 M N 3.796 123.401 119.600 0.009 0.000 2.157 308 M HA 0.455 4.934 4.480 -0.003 0.000 0.354 308 M C -1.781 174.385 176.300 -0.223 0.000 1.170 308 M CA -0.090 55.230 55.300 0.034 0.000 1.060 308 M CB 0.623 33.285 32.600 0.103 0.000 1.615 308 M HN 0.522 nan 8.290 nan 0.000 0.460 309 Y N 4.088 124.294 120.300 -0.156 0.000 2.377 309 Y HA 0.603 5.151 4.550 -0.002 0.000 0.339 309 Y C -1.180 174.593 175.900 -0.212 0.000 1.011 309 Y CA -0.249 57.832 58.100 -0.031 0.000 1.093 309 Y CB 1.360 39.872 38.460 0.086 0.000 1.201 309 Y HN 0.566 nan 8.280 nan 0.000 0.455 310 Y N 0.384 120.943 120.300 0.432 0.000 2.553 310 Y HA 0.270 4.818 4.550 -0.003 0.000 0.347 310 Y C 0.977 177.067 175.900 0.315 0.000 1.019 310 Y CA -1.726 56.620 58.100 0.410 0.000 1.032 310 Y CB 2.043 40.863 38.460 0.600 0.000 1.284 310 Y HN 0.556 nan 8.280 nan 0.000 0.466 311 K N 0.764 121.416 120.400 0.421 0.000 2.032 311 K HA -0.072 4.247 4.320 -0.003 0.000 0.209 311 K C -0.434 176.291 176.600 0.208 0.000 1.048 311 K CA 1.803 58.245 56.287 0.260 0.000 0.927 311 K CB 0.173 32.788 32.500 0.192 0.000 0.712 311 K HN 0.761 nan 8.250 nan 0.000 0.441 312 E N -1.662 118.671 120.200 0.221 0.000 2.336 312 E HA 0.406 4.754 4.350 -0.003 0.000 0.267 312 E C -1.331 175.211 176.600 -0.097 0.000 0.906 312 E CA -0.486 55.956 56.400 0.069 0.000 0.781 312 E CB 1.818 31.546 29.700 0.046 0.000 1.261 312 E HN 0.202 nan 8.360 nan 0.000 0.436 313 A N 2.220 124.785 122.820 -0.425 0.000 2.728 313 A HA 0.066 4.384 4.320 -0.003 0.000 0.258 313 A C 1.029 177.733 177.584 -1.466 0.000 1.454 313 A CA -0.048 51.229 52.037 -1.267 0.000 1.146 313 A CB -1.404 17.026 19.000 -0.950 0.000 0.985 313 A HN 0.681 nan 8.150 nan 0.000 0.603 314 F N -1.238 118.301 119.950 -0.685 0.000 2.167 314 F HA -0.349 4.177 4.527 -0.002 0.000 0.301 314 F C 1.623 177.328 175.800 -0.158 0.000 1.066 314 F CA 1.503 59.335 58.000 -0.281 0.000 1.285 314 F CB -1.313 37.642 39.000 -0.075 0.000 1.032 314 F HN 0.615 nan 8.300 nan 0.000 0.495 315 W N 1.467 122.411 121.300 -0.593 0.000 2.358 315 W HA -0.006 4.653 4.660 -0.003 0.000 0.303 315 W C 1.951 178.431 176.519 -0.064 0.000 1.208 315 W CA 1.070 58.263 57.345 -0.253 0.000 1.274 315 W CB -1.032 28.177 29.460 -0.418 0.000 1.138 315 W HN -0.224 nan 8.180 nan 0.000 0.515 316 K N 1.492 121.606 120.400 -0.477 0.000 2.074 316 K HA -0.214 4.105 4.320 -0.003 0.000 0.209 316 K C 1.766 178.280 176.600 -0.142 0.000 1.048 316 K CA 2.089 58.229 56.287 -0.244 0.000 0.926 316 K CB -0.673 31.618 32.500 -0.349 0.000 0.713 316 K HN 0.303 nan 8.250 nan 0.000 0.444 317 K N 1.019 121.326 120.400 -0.155 0.000 2.280 317 K HA -0.076 4.243 4.320 -0.003 0.000 0.202 317 K C 1.098 177.672 176.600 -0.044 0.000 1.047 317 K CA 0.989 57.231 56.287 -0.076 0.000 0.942 317 K CB 0.192 32.666 32.500 -0.044 0.000 0.739 317 K HN 0.067 nan 8.250 nan 0.000 0.457 318 K N 0.758 121.147 120.400 -0.018 0.000 2.675 318 K HA 0.023 4.341 4.320 -0.003 0.000 0.213 318 K C -0.559 175.832 176.600 -0.349 0.000 1.074 318 K CA -0.030 56.192 56.287 -0.109 0.000 1.172 318 K CB 0.642 33.172 32.500 0.050 0.000 0.927 318 K HN 0.017 nan 8.250 nan 0.000 0.471 319 D N 1.020 121.304 120.400 -0.192 0.000 2.792 319 D HA -0.213 4.425 4.640 -0.003 0.000 0.231 319 D C -1.217 174.977 176.300 -0.176 0.000 1.160 319 D CA 1.110 55.007 54.000 -0.171 0.000 0.697 319 D CB -0.860 39.832 40.800 -0.181 0.000 1.070 319 D HN 0.236 nan 8.370 nan 0.000 0.426 320 Y N -0.114 120.227 120.300 0.069 0.000 2.335 320 Y HA 0.203 4.751 4.550 -0.003 0.000 0.339 320 Y C 1.676 177.660 175.900 0.140 0.000 0.987 320 Y CA -1.026 57.129 58.100 0.092 0.000 1.140 320 Y CB 1.148 39.671 38.460 0.104 0.000 1.173 320 Y HN 0.127 nan 8.280 nan 0.000 0.486 321 C N 2.244 121.704 119.300 0.267 0.000 2.376 321 C HA -0.082 4.376 4.460 -0.003 0.000 0.275 321 C C 2.043 177.165 174.990 0.220 0.000 1.200 321 C CA 1.990 61.117 59.018 0.180 0.000 1.756 321 C CB -1.264 26.534 27.740 0.097 0.000 2.050 321 C HN 1.243 nan 8.230 nan 0.000 0.460 322 G N -1.186 107.650 108.800 0.060 0.000 2.168 322 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.197 322 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.197 322 G C 0.106 174.797 174.900 -0.348 0.000 0.997 322 G CA 0.305 45.196 45.100 -0.350 0.000 0.658 322 G HN 1.570 nan 8.290 nan 0.000 0.513 323 C N 0.696 119.896 119.300 -0.167 0.000 2.322 323 C HA 0.928 5.386 4.460 -0.003 0.000 0.324 323 C C 0.286 175.218 174.990 -0.096 0.000 1.284 323 C CA -1.006 57.932 59.018 -0.134 0.000 1.606 323 C CB 0.280 27.975 27.740 -0.075 0.000 2.251 323 C HN 0.691 nan 8.230 nan 0.000 0.502 324 M N 2.352 121.897 119.600 -0.092 0.000 2.393 324 M HA 0.643 5.122 4.480 -0.003 0.000 0.299 324 M C -1.634 174.717 176.300 0.084 0.000 1.103 324 M CA -0.635 54.650 55.300 -0.024 0.000 0.910 324 M CB 1.719 34.249 32.600 -0.116 0.000 1.659 324 M HN 0.454 nan 8.290 nan 0.000 0.445 325 I N 4.047 124.722 120.570 0.174 0.000 2.312 325 I HA 0.416 4.584 4.170 -0.003 0.000 0.290 325 I C -0.803 175.476 176.117 0.271 0.000 1.008 325 I CA -0.142 61.308 61.300 0.250 0.000 1.226 325 I CB 1.181 39.393 38.000 0.353 0.000 1.371 325 I HN 0.620 nan 8.210 nan 0.000 0.468 326 I N 6.388 127.108 120.570 0.250 0.000 2.354 326 I HA 0.267 4.435 4.170 -0.003 0.000 0.286 326 I C 0.370 176.650 176.117 0.272 0.000 1.007 326 I CA -0.146 61.337 61.300 0.305 0.000 1.167 326 I CB 1.151 39.307 38.000 0.260 0.000 1.320 326 I HN 0.570 nan 8.210 nan 0.000 0.458 327 E N 5.880 126.245 120.200 0.277 0.000 3.312 327 E HA 0.185 4.533 4.350 -0.003 0.000 0.215 327 E C -1.223 175.482 176.600 0.175 0.000 1.160 327 E CA -0.298 56.231 56.400 0.216 0.000 1.267 327 E CB 0.530 30.376 29.700 0.244 0.000 1.361 327 E HN 0.628 nan 8.360 nan 0.000 0.433 328 D N 0.539 121.059 120.400 0.200 0.000 2.248 328 D HA 0.060 4.699 4.640 -0.003 0.000 0.246 328 D C 1.003 177.387 176.300 0.141 0.000 1.027 328 D CA -0.421 53.671 54.000 0.154 0.000 0.853 328 D CB 1.579 42.527 40.800 0.247 0.000 1.243 328 D HN 0.013 nan 8.370 nan 0.000 0.462 329 E N 1.436 121.697 120.200 0.103 0.000 2.013 329 E HA -0.162 4.186 4.350 -0.003 0.000 0.202 329 E C -0.068 176.586 176.600 0.090 0.000 1.018 329 E CA 1.512 57.964 56.400 0.087 0.000 0.834 329 E CB -0.039 29.701 29.700 0.066 0.000 0.770 329 E HN 0.570 nan 8.360 nan 0.000 0.459 330 D N -0.004 120.450 120.400 0.091 0.000 3.110 330 D HA 0.367 5.005 4.640 -0.003 0.000 0.254 330 D C -0.866 175.492 176.300 0.097 0.000 1.283 330 D CA 0.025 54.073 54.000 0.080 0.000 0.944 330 D CB 0.179 41.017 40.800 0.064 0.000 1.066 330 D HN 0.125 nan 8.370 nan 0.000 0.496 331 A N 1.711 124.600 122.820 0.115 0.000 2.343 331 A HA 0.548 4.866 4.320 -0.003 0.000 0.308 331 A C -1.780 175.862 177.584 0.097 0.000 1.092 331 A CA -1.324 50.784 52.037 0.118 0.000 0.751 331 A CB 2.221 21.332 19.000 0.185 0.000 1.203 331 A HN -0.086 nan 8.150 nan 0.000 0.452 332 P HA -0.127 nan 4.420 nan 0.000 0.211 332 P C 0.510 177.870 177.300 0.101 0.000 1.181 332 P CA 1.143 64.281 63.100 0.062 0.000 0.929 332 P CB -0.144 31.565 31.700 0.015 0.000 0.789 333 I N 0.131 120.771 120.570 0.116 0.000 2.529 333 I HA 0.007 4.175 4.170 -0.003 0.000 0.284 333 I C 1.535 177.760 176.117 0.179 0.000 1.082 333 I CA 0.604 62.007 61.300 0.172 0.000 1.406 333 I CB 0.441 38.584 38.000 0.239 0.000 1.405 333 I HN 0.004 nan 8.210 nan 0.000 0.548 334 S N 5.350 121.167 115.700 0.195 0.000 2.497 334 S HA 0.335 4.804 4.470 -0.003 0.000 0.221 334 S C 0.508 175.225 174.600 0.195 0.000 1.037 334 S CA 0.077 58.386 58.200 0.182 0.000 0.920 334 S CB 0.713 64.007 63.200 0.155 0.000 0.800 334 S HN 0.627 nan 8.310 nan 0.000 0.505 335 I N 0.544 121.249 120.570 0.224 0.000 2.841 335 I HA 0.414 4.582 4.170 -0.003 0.000 0.298 335 I C -1.601 174.602 176.117 0.143 0.000 1.304 335 I CA -0.044 61.385 61.300 0.214 0.000 1.019 335 I CB 2.383 40.563 38.000 0.299 0.000 1.282 335 I HN -0.085 nan 8.210 nan 0.000 0.432 336 T N 6.469 121.046 114.554 0.038 0.000 2.916 336 T HA 0.744 5.092 4.350 -0.003 0.000 0.292 336 T C -1.312 173.315 174.700 -0.121 0.000 1.055 336 T CA -0.498 61.545 62.100 -0.096 0.000 1.009 336 T CB 1.498 70.218 68.868 -0.246 0.000 1.118 336 T HN 0.417 nan 8.240 nan 0.000 0.497 337 L N 1.615 122.737 121.223 -0.170 0.000 2.465 337 L HA 0.452 4.790 4.340 -0.003 0.000 0.257 337 L C -0.697 176.077 176.870 -0.159 0.000 0.988 337 L CA -1.026 53.729 54.840 -0.142 0.000 0.827 337 L CB 2.353 44.352 42.059 -0.101 0.000 1.397 337 L HN 0.642 nan 8.230 nan 0.000 0.410 338 D N 0.775 121.113 120.400 -0.103 0.000 2.382 338 D HA 0.002 4.640 4.640 -0.003 0.000 0.245 338 D C -0.853 175.481 176.300 0.057 0.000 1.120 338 D CA 0.407 54.391 54.000 -0.025 0.000 0.890 338 D CB 1.651 42.546 40.800 0.158 0.000 1.201 338 D HN 0.547 nan 8.370 nan 0.000 0.433 339 D N 1.829 122.270 120.400 0.069 0.000 2.760 339 D HA 0.110 4.749 4.640 -0.003 0.000 0.314 339 D C -0.719 175.644 176.300 0.105 0.000 1.464 339 D CA -0.280 53.770 54.000 0.083 0.000 0.797 339 D CB 0.420 41.217 40.800 -0.005 0.000 1.149 339 D HN 0.164 nan 8.370 nan 0.000 0.455 340 T N 1.095 115.750 114.554 0.168 0.000 2.926 340 T HA 0.121 4.470 4.350 -0.003 0.000 0.307 340 T C 0.556 175.319 174.700 0.105 0.000 1.059 340 T CA -0.364 61.824 62.100 0.148 0.000 1.122 340 T CB 0.914 69.877 68.868 0.158 0.000 0.972 340 T HN -0.091 nan 8.240 nan 0.000 0.545 341 K N 3.285 123.706 120.400 0.036 0.000 2.440 341 K HA 0.047 4.365 4.320 -0.003 0.000 0.270 341 K C -1.316 175.229 176.600 -0.092 0.000 0.980 341 K CA -1.964 54.288 56.287 -0.059 0.000 0.953 341 K CB 0.044 32.503 32.500 -0.068 0.000 0.925 341 K HN 0.339 nan 8.250 nan 0.000 0.497 342 P HA -0.172 nan 4.420 nan 0.000 0.223 342 P C 0.336 177.587 177.300 -0.082 0.000 1.144 342 P CA 1.316 64.261 63.100 -0.259 0.000 0.783 342 P CB 0.250 31.648 31.700 -0.503 0.000 0.771 343 D N -2.015 118.347 120.400 -0.065 0.000 2.369 343 D HA 0.113 4.751 4.640 -0.003 0.000 0.211 343 D C 1.414 177.707 176.300 -0.011 0.000 1.077 343 D CA 0.534 54.518 54.000 -0.027 0.000 0.842 343 D CB -0.468 40.319 40.800 -0.022 0.000 0.947 343 D HN 0.227 nan 8.370 nan 0.000 0.509 344 G N 0.453 109.250 108.800 -0.005 0.000 2.176 344 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.232 344 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.232 344 G C 0.308 175.214 174.900 0.009 0.000 0.986 344 G CA 0.235 45.335 45.100 0.000 0.000 0.643 344 G HN 0.734 nan 8.290 nan 0.000 0.522 345 S N 0.154 115.863 115.700 0.016 0.000 2.601 345 S HA 0.619 5.088 4.470 -0.003 0.000 0.271 345 S C 0.762 175.404 174.600 0.070 0.000 1.305 345 S CA 0.085 58.306 58.200 0.034 0.000 1.022 345 S CB 1.429 64.643 63.200 0.023 0.000 0.940 345 S HN 1.502 nan 8.310 nan 0.000 0.525 346 L N -0.559 120.730 121.223 0.110 0.000 3.826 346 L HA -0.096 4.243 4.340 -0.003 0.000 0.566 346 L C -2.325 174.695 176.870 0.250 0.000 1.217 346 L CA -0.120 54.844 54.840 0.207 0.000 0.823 346 L CB -2.086 40.104 42.059 0.219 0.000 1.381 346 L HN 0.536 nan 8.230 nan 0.000 0.825 347 P HA 0.370 nan 4.420 nan 0.000 0.266 347 P C 0.026 177.566 177.300 0.401 0.000 1.195 347 P CA 0.527 63.794 63.100 0.279 0.000 0.768 347 P CB 1.279 33.061 31.700 0.136 0.000 0.838 348 A N 2.968 126.018 122.820 0.385 0.000 2.612 348 A HA 0.699 5.018 4.320 -0.003 0.000 0.293 348 A C -1.337 176.178 177.584 -0.115 0.000 1.075 348 A CA -0.608 51.440 52.037 0.017 0.000 0.680 348 A CB 1.025 19.637 19.000 -0.646 0.000 1.279 348 A HN 0.393 nan 8.150 nan 0.000 0.411 349 I N 2.351 122.771 120.570 -0.251 0.000 2.389 349 I HA 0.358 4.526 4.170 -0.003 0.000 0.288 349 I C -0.179 175.837 176.117 -0.169 0.000 0.999 349 I CA -0.459 60.630 61.300 -0.353 0.000 1.129 349 I CB 1.835 39.493 38.000 -0.569 0.000 1.288 349 I HN 0.681 nan 8.210 nan 0.000 0.444 350 M N 5.814 125.307 119.600 -0.178 0.000 2.188 350 M HA 0.607 5.085 4.480 -0.003 0.000 0.357 350 M C -0.401 175.793 176.300 -0.176 0.000 1.204 350 M CA -0.239 54.968 55.300 -0.156 0.000 1.095 350 M CB 0.909 33.428 32.600 -0.134 0.000 1.604 350 M HN 0.670 nan 8.290 nan 0.000 0.464 351 G N 4.473 113.181 108.800 -0.152 0.000 2.682 351 G HA2 0.655 4.613 3.960 -0.003 0.000 0.300 351 G HA3 0.655 4.613 3.960 -0.003 0.000 0.300 351 G C -1.960 172.865 174.900 -0.125 0.000 1.391 351 G CA -0.425 44.636 45.100 -0.066 0.000 0.990 351 G HN 0.573 nan 8.290 nan 0.000 0.501 352 F N 1.862 121.916 119.950 0.173 0.000 2.420 352 F HA 0.510 5.035 4.527 -0.003 0.000 0.342 352 F C 0.350 176.243 175.800 0.155 0.000 1.113 352 F CA -1.330 56.780 58.000 0.184 0.000 1.059 352 F CB 2.040 41.164 39.000 0.207 0.000 1.128 352 F HN 0.174 nan 8.300 nan 0.000 0.475 353 I N 6.878 127.658 120.570 0.350 0.000 2.355 353 I HA 0.543 4.711 4.170 -0.003 0.000 0.288 353 I C -1.406 174.832 176.117 0.202 0.000 0.999 353 I CA -0.964 60.473 61.300 0.229 0.000 1.163 353 I CB 0.457 38.558 38.000 0.169 0.000 1.316 353 I HN 0.570 nan 8.210 nan 0.000 0.454 354 L N 6.345 127.650 121.223 0.137 0.000 2.403 354 L HA 1.046 5.385 4.340 -0.003 0.000 0.253 354 L C 0.483 177.354 176.870 0.001 0.000 1.045 354 L CA -0.057 54.817 54.840 0.057 0.000 0.845 354 L CB 0.357 42.415 42.059 -0.001 0.000 1.447 354 L HN 0.790 nan 8.230 nan 0.000 0.411 355 A N 0.879 123.664 122.820 -0.059 0.000 5.481 355 A HA -0.282 4.037 4.320 -0.003 0.000 0.318 355 A C 1.738 179.301 177.584 -0.036 0.000 1.837 355 A CA 2.179 54.167 52.037 -0.082 0.000 0.717 355 A CB -1.532 17.400 19.000 -0.113 0.000 1.349 355 A HN 1.407 nan 8.150 nan 0.000 0.388 356 R N 1.026 121.504 120.500 -0.036 0.000 2.193 356 R HA -0.078 4.260 4.340 -0.003 0.000 0.229 356 R C 1.687 177.997 176.300 0.016 0.000 1.110 356 R CA 2.320 58.416 56.100 -0.006 0.000 0.988 356 R CB -0.640 29.660 30.300 0.002 0.000 0.871 356 R HN 0.767 nan 8.270 nan 0.000 0.458 357 K N 0.522 120.937 120.400 0.025 0.000 2.103 357 K HA 0.048 4.367 4.320 -0.003 0.000 0.204 357 K C 2.235 178.867 176.600 0.053 0.000 1.052 357 K CA 1.284 57.598 56.287 0.045 0.000 0.945 357 K CB -0.105 32.432 32.500 0.061 0.000 0.722 357 K HN 0.282 nan 8.250 nan 0.000 0.443 358 A N 1.972 124.825 122.820 0.055 0.000 1.858 358 A HA -0.225 4.094 4.320 -0.003 0.000 0.216 358 A C 1.676 179.293 177.584 0.055 0.000 1.190 358 A CA 1.931 54.010 52.037 0.070 0.000 0.617 358 A CB -0.564 18.483 19.000 0.079 0.000 0.827 358 A HN 0.174 nan 8.150 nan 0.000 0.443 359 D N -0.769 119.654 120.400 0.040 0.000 2.116 359 D HA -0.196 4.443 4.640 -0.003 0.000 0.193 359 D C 2.085 178.405 176.300 0.032 0.000 0.998 359 D CA 1.513 55.533 54.000 0.034 0.000 0.836 359 D CB -0.363 40.451 40.800 0.025 0.000 0.951 359 D HN 0.497 nan 8.370 nan 0.000 0.449 360 R N 0.378 120.897 120.500 0.031 0.000 2.080 360 R HA -0.073 4.265 4.340 -0.003 0.000 0.236 360 R C 2.333 178.653 176.300 0.033 0.000 1.137 360 R CA 1.000 57.118 56.100 0.030 0.000 0.943 360 R CB -0.282 30.036 30.300 0.030 0.000 0.846 360 R HN 0.201 nan 8.270 nan 0.000 0.431 361 L N 0.139 121.387 121.223 0.042 0.000 2.509 361 L HA 0.106 4.445 4.340 -0.003 0.000 0.222 361 L C 2.508 179.407 176.870 0.048 0.000 1.123 361 L CA 0.391 55.258 54.840 0.044 0.000 0.856 361 L CB -0.313 41.777 42.059 0.051 0.000 0.985 361 L HN 0.300 nan 8.230 nan 0.000 0.456 362 A N 0.688 123.537 122.820 0.048 0.000 1.892 362 A HA -0.231 4.088 4.320 -0.003 0.000 0.218 362 A C 2.240 179.841 177.584 0.028 0.000 1.188 362 A CA 1.518 53.581 52.037 0.043 0.000 0.631 362 A CB -0.298 18.727 19.000 0.041 0.000 0.822 362 A HN 0.205 nan 8.150 nan 0.000 0.447 363 K N -0.187 120.228 120.400 0.024 0.000 2.144 363 K HA -0.125 4.194 4.320 -0.003 0.000 0.209 363 K C 0.900 177.513 176.600 0.021 0.000 1.047 363 K CA 0.671 56.968 56.287 0.017 0.000 0.927 363 K CB -0.933 31.578 32.500 0.018 0.000 0.716 363 K HN 0.528 nan 8.250 nan 0.000 0.454 364 L N 0.740 121.984 121.223 0.036 0.000 2.464 364 L HA 0.066 4.405 4.340 -0.003 0.000 0.264 364 L C 0.975 177.894 176.870 0.082 0.000 1.199 364 L CA -0.346 54.528 54.840 0.057 0.000 0.818 364 L CB 0.178 42.270 42.059 0.055 0.000 1.102 364 L HN 0.244 nan 8.230 nan 0.000 0.473 365 H N 1.436 120.510 119.070 0.007 0.000 2.732 365 H HA -0.028 4.526 4.556 -0.003 0.000 0.351 365 H C 1.000 176.340 175.328 0.019 0.000 1.090 365 H CA 0.112 56.166 56.048 0.010 0.000 1.431 365 H CB 0.937 30.700 29.762 0.002 0.000 1.447 365 H HN 0.495 nan 8.280 nan 0.000 0.582 366 K N 2.734 123.363 120.400 0.381 0.000 2.052 366 K HA -0.269 4.050 4.320 -0.003 0.000 0.215 366 K C 1.411 178.163 176.600 0.253 0.000 1.053 366 K CA 2.083 58.572 56.287 0.336 0.000 0.934 366 K CB 0.044 32.722 32.500 0.298 0.000 0.717 366 K HN 0.709 nan 8.250 nan 0.000 0.450 367 E N 0.494 120.808 120.200 0.189 0.000 2.160 367 E HA -0.172 4.177 4.350 -0.003 0.000 0.195 367 E C 2.017 178.544 176.600 -0.122 0.000 0.991 367 E CA 1.132 57.469 56.400 -0.104 0.000 0.810 367 E CB -0.120 29.379 29.700 -0.335 0.000 0.742 367 E HN 0.528 nan 8.360 nan 0.000 0.466 368 I N -0.040 120.494 120.570 -0.060 0.000 2.406 368 I HA -0.142 4.027 4.170 -0.003 0.000 0.249 368 I C 2.563 178.638 176.117 -0.070 0.000 1.122 368 I CA 0.445 61.709 61.300 -0.061 0.000 1.431 368 I CB -0.252 37.738 38.000 -0.017 0.000 1.087 368 I HN -0.020 nan 8.210 nan 0.000 0.424 369 R N 1.339 121.819 120.500 -0.033 0.000 2.080 369 R HA -0.225 4.114 4.340 -0.003 0.000 0.236 369 R C 2.375 178.543 176.300 -0.221 0.000 1.137 369 R CA 1.803 57.866 56.100 -0.060 0.000 0.943 369 R CB -0.256 30.069 30.300 0.043 0.000 0.846 369 R HN 0.232 nan 8.270 nan 0.000 0.431 370 K N 1.026 121.202 120.400 -0.374 0.000 2.034 370 K HA -0.274 4.044 4.320 -0.003 0.000 0.214 370 K C 2.093 178.430 176.600 -0.439 0.000 1.051 370 K CA 2.080 57.942 56.287 -0.708 0.000 0.931 370 K CB -0.112 31.951 32.500 -0.729 0.000 0.715 370 K HN -0.005 nan 8.250 nan 0.000 0.446 371 K N 0.574 120.803 120.400 -0.285 0.000 2.026 371 K HA -0.171 4.148 4.320 -0.003 0.000 0.208 371 K C 2.026 178.512 176.600 -0.189 0.000 1.048 371 K CA 1.607 57.768 56.287 -0.211 0.000 0.929 371 K CB 0.038 32.444 32.500 -0.156 0.000 0.713 371 K HN 0.086 nan 8.250 nan 0.000 0.439 372 K N 0.599 120.900 120.400 -0.166 0.000 2.009 372 K HA -0.172 4.147 4.320 -0.003 0.000 0.210 372 K C 2.222 178.709 176.600 -0.188 0.000 1.049 372 K CA 1.815 58.022 56.287 -0.133 0.000 0.929 372 K CB -0.400 32.046 32.500 -0.089 0.000 0.714 372 K HN 0.231 nan 8.250 nan 0.000 0.440 373 I N 1.127 121.535 120.570 -0.270 0.000 2.118 373 I HA -0.402 3.766 4.170 -0.003 0.000 0.241 373 I C 2.691 178.469 176.117 -0.565 0.000 1.070 373 I CA 1.234 62.263 61.300 -0.451 0.000 1.327 373 I CB -0.548 37.143 38.000 -0.515 0.000 1.034 373 I HN 0.223 nan 8.210 nan 0.000 0.405 374 C N 1.172 120.230 119.300 -0.404 0.000 2.403 374 C HA -0.187 4.272 4.460 -0.003 0.000 0.277 374 C C 2.605 177.522 174.990 -0.121 0.000 1.248 374 C CA 1.564 60.443 59.018 -0.232 0.000 1.762 374 C CB -1.398 26.256 27.740 -0.142 0.000 2.014 374 C HN 0.603 nan 8.230 nan 0.000 0.486 375 E N 0.371 120.493 120.200 -0.129 0.000 2.435 375 E HA -0.078 4.271 4.350 -0.003 0.000 0.195 375 E C 1.857 178.424 176.600 -0.055 0.000 1.029 375 E CA 0.339 56.699 56.400 -0.067 0.000 0.865 375 E CB -0.320 29.344 29.700 -0.060 0.000 0.833 375 E HN 0.502 nan 8.360 nan 0.000 0.510 376 L N 0.655 121.824 121.223 -0.090 0.000 2.027 376 L HA -0.116 4.223 4.340 -0.003 0.000 0.206 376 L C 2.068 178.981 176.870 0.072 0.000 1.074 376 L CA 1.694 56.506 54.840 -0.047 0.000 0.745 376 L CB -0.623 41.417 42.059 -0.033 0.000 0.898 376 L HN 0.149 nan 8.230 nan 0.000 0.433 377 Y N -0.935 119.307 120.300 -0.097 0.000 2.242 377 Y HA -0.196 4.352 4.550 -0.002 0.000 0.291 377 Y C 2.526 178.397 175.900 -0.047 0.000 1.137 377 Y CA 0.188 58.243 58.100 -0.076 0.000 1.181 377 Y CB -0.414 38.049 38.460 0.004 0.000 0.989 377 Y HN 0.365 nan 8.280 nan 0.000 0.527 378 A N 1.593 124.491 122.820 0.130 0.000 1.873 378 A HA -0.288 4.031 4.320 -0.003 0.000 0.218 378 A C 2.079 179.672 177.584 0.015 0.000 1.193 378 A CA 2.483 54.552 52.037 0.053 0.000 0.629 378 A CB -0.664 18.348 19.000 0.020 0.000 0.826 378 A HN 0.561 nan 8.150 nan 0.000 0.447 379 K N -0.931 119.456 120.400 -0.021 0.000 2.393 379 K HA 0.248 4.566 4.320 -0.003 0.000 0.193 379 K C 1.191 177.716 176.600 -0.126 0.000 1.026 379 K CA 0.849 57.111 56.287 -0.042 0.000 1.064 379 K CB 0.109 32.603 32.500 -0.011 0.000 0.833 379 K HN 0.176 nan 8.250 nan 0.000 0.521 380 V N 1.489 121.270 119.914 -0.220 0.000 2.535 380 V HA -0.046 4.073 4.120 -0.003 0.000 0.246 380 V C 1.826 177.781 176.094 -0.231 0.000 1.045 380 V CA 1.077 63.190 62.300 -0.312 0.000 1.058 380 V CB -0.132 31.453 31.823 -0.397 0.000 0.689 380 V HN 0.324 nan 8.190 nan 0.000 0.461 381 L N 0.198 121.328 121.223 -0.154 0.000 2.607 381 L HA 0.365 4.704 4.340 -0.003 0.000 0.228 381 L C 1.628 178.530 176.870 0.053 0.000 1.123 381 L CA 0.640 55.409 54.840 -0.119 0.000 0.890 381 L CB -0.465 41.620 42.059 0.044 0.000 1.103 381 L HN 0.488 nan 8.230 nan 0.000 0.468 382 G N 0.870 109.689 108.800 0.032 0.000 2.379 382 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.297 382 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.297 382 G C 0.141 175.085 174.900 0.073 0.000 1.004 382 G CA 0.679 45.815 45.100 0.061 0.000 0.921 382 G HN 0.329 nan 8.290 nan 0.000 0.511 383 S N -1.178 114.555 115.700 0.056 0.000 2.594 383 S HA 0.474 4.943 4.470 -0.003 0.000 0.296 383 S C 0.847 175.388 174.600 -0.099 0.000 1.124 383 S CA -0.321 57.869 58.200 -0.016 0.000 1.011 383 S CB 1.708 64.898 63.200 -0.017 0.000 1.016 383 S HN 0.344 nan 8.310 nan 0.000 0.485 384 Q N 2.430 122.176 119.800 -0.089 0.000 2.170 384 Q HA -0.141 4.197 4.340 -0.003 0.000 0.203 384 Q C 1.613 177.559 176.000 -0.089 0.000 0.976 384 Q CA 1.901 57.669 55.803 -0.058 0.000 0.858 384 Q CB 0.003 28.726 28.738 -0.025 0.000 0.907 384 Q HN 0.856 nan 8.270 nan 0.000 0.433 385 E N -1.164 118.865 120.200 -0.285 0.000 2.418 385 E HA -0.072 4.276 4.350 -0.003 0.000 0.197 385 E C 1.494 177.848 176.600 -0.409 0.000 1.026 385 E CA 0.671 56.858 56.400 -0.356 0.000 0.862 385 E CB -0.191 29.176 29.700 -0.555 0.000 0.799 385 E HN 0.360 nan 8.360 nan 0.000 0.518 386 A N 1.229 123.786 122.820 -0.438 0.000 2.125 386 A HA -0.073 4.245 4.320 -0.003 0.000 0.219 386 A C 1.929 179.670 177.584 0.262 0.000 1.156 386 A CA 0.699 52.717 52.037 -0.031 0.000 0.671 386 A CB -0.163 18.919 19.000 0.138 0.000 0.794 386 A HN 0.154 nan 8.150 nan 0.000 0.459 387 L N -1.140 120.158 121.223 0.124 0.000 2.591 387 L HA 0.147 4.486 4.340 -0.003 0.000 0.228 387 L C 0.092 176.892 176.870 -0.117 0.000 1.133 387 L CA 0.880 55.726 54.840 0.009 0.000 0.880 387 L CB -0.849 41.176 42.059 -0.057 0.000 1.033 387 L HN 0.436 nan 8.230 nan 0.000 0.450 388 H N -0.261 118.915 119.070 0.176 0.000 2.317 388 H HA 0.277 4.831 4.556 -0.003 0.000 0.231 388 H C -2.079 173.363 175.328 0.190 0.000 1.442 388 H CA -1.787 54.346 56.048 0.142 0.000 1.336 388 H CB 0.136 29.958 29.762 0.100 0.000 1.533 388 H HN 0.046 nan 8.280 nan 0.000 0.522 389 P HA -0.030 nan 4.420 nan 0.000 0.272 389 P C 0.684 177.980 177.300 -0.006 0.000 1.230 389 P CA -0.069 62.918 63.100 -0.189 0.000 0.788 389 P CB 2.217 33.749 31.700 -0.280 0.000 0.949 390 V N -0.114 119.812 119.914 0.021 0.000 3.431 390 V HA 0.089 4.207 4.120 -0.003 0.000 0.253 390 V C 0.703 176.866 176.094 0.114 0.000 1.184 390 V CA 1.218 63.585 62.300 0.111 0.000 1.104 390 V CB -0.826 31.102 31.823 0.176 0.000 0.799 390 V HN 0.772 nan 8.190 nan 0.000 0.462 391 H N -1.630 117.433 119.070 -0.011 0.000 2.950 391 H HA 0.503 5.058 4.556 -0.003 0.000 0.307 391 H C -2.106 173.303 175.328 0.134 0.000 1.403 391 H CA -1.058 54.936 56.048 -0.090 0.000 1.145 391 H CB 1.506 31.069 29.762 -0.331 0.000 1.844 391 H HN -0.059 nan 8.280 nan 0.000 0.515 392 Y N 1.574 121.290 120.300 -0.974 0.000 2.399 392 Y HA 0.470 5.018 4.550 -0.003 0.000 0.327 392 Y C -1.790 173.768 175.900 -0.570 0.000 1.111 392 Y CA -0.590 57.215 58.100 -0.492 0.000 1.047 392 Y CB 1.548 39.846 38.460 -0.270 0.000 1.259 392 Y HN 0.651 nan 8.280 nan 0.000 0.434 393 E N 4.600 124.361 120.200 -0.731 0.000 2.256 393 E HA 0.485 4.833 4.350 -0.003 0.000 0.267 393 E C -1.430 174.768 176.600 -0.671 0.000 0.892 393 E CA -0.771 55.293 56.400 -0.560 0.000 0.775 393 E CB 2.528 32.138 29.700 -0.151 0.000 1.207 393 E HN 0.771 nan 8.360 nan 0.000 0.420 394 E N 0.450 120.376 120.200 -0.457 0.000 2.378 394 E HA 0.492 4.840 4.350 -0.003 0.000 0.283 394 E C -1.232 175.284 176.600 -0.140 0.000 0.979 394 E CA -0.958 55.288 56.400 -0.256 0.000 0.795 394 E CB 2.003 31.546 29.700 -0.263 0.000 1.221 394 E HN 0.113 nan 8.360 nan 0.000 0.428 395 K N 1.554 121.910 120.400 -0.073 0.000 2.221 395 K HA 0.342 4.660 4.320 -0.003 0.000 0.258 395 K C -1.076 175.417 176.600 -0.178 0.000 0.944 395 K CA -0.871 55.283 56.287 -0.222 0.000 0.823 395 K CB 1.234 33.454 32.500 -0.467 0.000 1.113 395 K HN 0.540 nan 8.250 nan 0.000 0.431 396 N N 3.936 122.519 118.700 -0.195 0.000 2.439 396 N HA 0.091 4.829 4.740 -0.003 0.000 0.249 396 N C -0.384 175.046 175.510 -0.133 0.000 1.003 396 N CA -0.393 52.622 53.050 -0.058 0.000 0.942 396 N CB 0.380 38.860 38.487 -0.011 0.000 1.115 396 N HN 0.650 nan 8.380 nan 0.000 0.505 397 W N 2.323 123.688 121.300 0.109 0.000 2.800 397 W HA 0.063 4.721 4.660 -0.002 0.000 0.249 397 W C 1.999 178.559 176.519 0.069 0.000 1.294 397 W CA -0.154 57.252 57.345 0.103 0.000 1.402 397 W CB -0.209 29.331 29.460 0.133 0.000 1.126 397 W HN 0.585 nan 8.180 nan 0.000 0.652 398 C N 0.178 119.606 119.300 0.213 0.000 2.432 398 C HA -0.184 4.275 4.460 -0.003 0.000 0.277 398 C C 1.946 176.984 174.990 0.081 0.000 1.249 398 C CA 1.148 60.245 59.018 0.132 0.000 1.725 398 C CB -1.584 26.210 27.740 0.090 0.000 2.028 398 C HN 0.475 nan 8.230 nan 0.000 0.477 399 E N 1.626 121.852 120.200 0.043 0.000 2.441 399 E HA 0.015 4.363 4.350 -0.003 0.000 0.210 399 E C -0.313 176.274 176.600 -0.021 0.000 1.306 399 E CA 0.372 56.770 56.400 -0.004 0.000 1.307 399 E CB -0.422 29.261 29.700 -0.028 0.000 1.297 399 E HN 0.493 nan 8.360 nan 0.000 0.440 400 E N 1.942 122.165 120.200 0.037 0.000 2.035 400 E HA -0.010 4.338 4.350 -0.003 0.000 0.271 400 E C 0.454 177.064 176.600 0.016 0.000 0.953 400 E CA -0.185 56.247 56.400 0.054 0.000 0.777 400 E CB 1.499 31.338 29.700 0.231 0.000 1.104 400 E HN 0.522 nan 8.360 nan 0.000 0.408 401 Q N 3.131 122.874 119.800 -0.096 0.000 2.079 401 Q HA -0.165 4.173 4.340 -0.003 0.000 0.200 401 Q C 0.108 175.919 176.000 -0.314 0.000 0.974 401 Q CA 1.579 57.214 55.803 -0.279 0.000 0.840 401 Q CB 0.092 28.546 28.738 -0.473 0.000 0.898 401 Q HN 0.475 nan 8.270 nan 0.000 0.430 402 Y N -0.261 120.075 120.300 0.060 0.000 2.683 402 Y HA 0.354 4.903 4.550 -0.003 0.000 0.297 402 Y C 0.866 176.835 175.900 0.115 0.000 1.147 402 Y CA -0.226 57.914 58.100 0.067 0.000 1.274 402 Y CB 0.964 39.450 38.460 0.042 0.000 1.143 402 Y HN 0.088 nan 8.280 nan 0.000 0.527 403 S N -2.301 113.541 115.700 0.236 0.000 2.692 403 S HA 0.340 4.809 4.470 -0.003 0.000 0.269 403 S C 1.821 176.529 174.600 0.180 0.000 1.080 403 S CA 0.439 58.787 58.200 0.248 0.000 1.058 403 S CB 0.756 64.195 63.200 0.397 0.000 0.982 403 S HN 0.563 nan 8.310 nan 0.000 0.534 404 G N 1.305 110.189 108.800 0.140 0.000 2.900 404 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.223 404 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.223 404 G C 0.430 175.407 174.900 0.128 0.000 1.293 404 G CA 0.080 45.236 45.100 0.094 0.000 0.792 404 G HN 1.422 nan 8.290 nan 0.000 0.527 405 G N -2.134 106.770 108.800 0.173 0.000 2.320 405 G HA2 0.556 4.514 3.960 -0.003 0.000 0.296 405 G HA3 0.556 4.514 3.960 -0.003 0.000 0.296 405 G C -1.000 173.993 174.900 0.155 0.000 1.306 405 G CA 0.412 45.636 45.100 0.206 0.000 0.836 405 G HN 1.213 nan 8.290 nan 0.000 0.517 406 C N -1.193 118.171 119.300 0.107 0.000 2.822 406 C HA 0.677 5.136 4.460 -0.003 0.000 0.341 406 C C 1.113 176.041 174.990 -0.102 0.000 1.301 406 C CA -0.464 58.546 59.018 -0.014 0.000 1.706 406 C CB 0.980 28.603 27.740 -0.195 0.000 2.178 406 C HN 0.685 nan 8.230 nan 0.000 0.481 407 Y N 0.297 120.548 120.300 -0.082 0.000 2.243 407 Y HA 0.149 4.697 4.550 -0.003 0.000 0.293 407 Y C 1.726 177.627 175.900 0.002 0.000 1.124 407 Y CA 1.212 59.240 58.100 -0.120 0.000 1.159 407 Y CB -0.883 37.482 38.460 -0.158 0.000 1.008 407 Y HN 0.687 nan 8.280 nan 0.000 0.527 408 T N -1.256 113.430 114.554 0.221 0.000 2.591 408 T HA 0.805 5.153 4.350 -0.003 0.000 0.274 408 T C -1.243 173.588 174.700 0.219 0.000 0.945 408 T CA -0.367 61.895 62.100 0.270 0.000 1.087 408 T CB 0.851 69.986 68.868 0.445 0.000 1.416 408 T HN 0.118 nan 8.240 nan 0.000 0.514 409 A N 0.748 123.705 122.820 0.228 0.000 2.312 409 A HA 0.745 5.063 4.320 -0.003 0.000 0.328 409 A C -1.063 176.536 177.584 0.025 0.000 1.158 409 A CA -0.639 51.429 52.037 0.052 0.000 0.821 409 A CB 0.056 19.040 19.000 -0.027 0.000 1.170 409 A HN 0.798 nan 8.150 nan 0.000 0.490 410 Y N -0.877 119.244 120.300 -0.298 0.000 2.567 410 Y HA 0.811 5.359 4.550 -0.003 0.000 0.333 410 Y C -1.193 174.223 175.900 -0.806 0.000 1.106 410 Y CA -1.923 55.684 58.100 -0.821 0.000 1.157 410 Y CB 0.858 39.020 38.460 -0.498 0.000 1.277 410 Y HN 0.386 nan 8.280 nan 0.000 0.490 411 F N 2.969 122.153 119.950 -1.277 0.000 2.385 411 F HA 0.519 5.045 4.527 -0.002 0.000 0.360 411 F C -2.260 173.462 175.800 -0.130 0.000 1.122 411 F CA -2.934 54.705 58.000 -0.601 0.000 1.090 411 F CB 1.067 39.768 39.000 -0.497 0.000 1.150 411 F HN 0.313 nan 8.300 nan 0.000 0.472 412 P HA 0.108 nan 4.420 nan 0.000 0.270 412 P C -2.576 174.823 177.300 0.164 0.000 1.223 412 P CA -1.184 61.996 63.100 0.134 0.000 0.785 412 P CB -0.001 31.724 31.700 0.042 0.000 0.923 413 P HA -0.036 nan 4.420 nan 0.000 0.264 413 P C 1.110 178.486 177.300 0.127 0.000 1.179 413 P CA 1.724 64.920 63.100 0.161 0.000 0.763 413 P CB -0.118 31.659 31.700 0.129 0.000 0.806 414 G N 2.705 111.584 108.800 0.132 0.000 2.284 414 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.261 414 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.261 414 G C 1.013 175.944 174.900 0.052 0.000 0.997 414 G CA 0.224 45.371 45.100 0.077 0.000 0.621 414 G HN 0.458 nan 8.290 nan 0.000 0.534 415 I N 0.416 121.054 120.570 0.113 0.000 2.233 415 I HA -0.032 4.137 4.170 -0.003 0.000 0.243 415 I C 2.737 178.977 176.117 0.205 0.000 1.093 415 I CA 2.204 63.580 61.300 0.127 0.000 1.380 415 I CB -1.016 37.027 38.000 0.071 0.000 1.067 415 I HN 0.442 nan 8.210 nan 0.000 0.413 416 M N 1.442 121.268 119.600 0.377 0.000 2.108 416 M HA -0.252 4.227 4.480 -0.003 0.000 0.257 416 M C 2.127 178.517 176.300 0.151 0.000 1.071 416 M CA 2.706 58.208 55.300 0.336 0.000 1.093 416 M CB -0.587 32.134 32.600 0.202 0.000 1.345 416 M HN 0.365 nan 8.290 nan 0.000 0.403 417 T N -3.028 111.578 114.554 0.087 0.000 3.051 417 T HA 0.067 4.416 4.350 -0.003 0.000 0.255 417 T C 1.764 176.384 174.700 -0.133 0.000 1.085 417 T CA 0.667 62.779 62.100 0.020 0.000 1.109 417 T CB -0.331 68.566 68.868 0.049 0.000 0.921 417 T HN 0.561 nan 8.240 nan 0.000 0.488 418 Q N -0.195 119.450 119.800 -0.257 0.000 2.083 418 Q HA 0.026 4.364 4.340 -0.003 0.000 0.198 418 Q C 1.017 176.554 176.000 -0.772 0.000 0.969 418 Q CA 1.485 56.914 55.803 -0.623 0.000 0.838 418 Q CB 0.004 28.155 28.738 -0.978 0.000 0.900 418 Q HN 0.796 nan 8.270 nan 0.000 0.436 419 Y N -3.527 116.712 120.300 -0.102 0.000 2.460 419 Y HA 0.258 4.807 4.550 -0.003 0.000 0.276 419 Y C 1.977 177.745 175.900 -0.219 0.000 1.119 419 Y CA -0.131 57.872 58.100 -0.161 0.000 1.181 419 Y CB -0.042 38.330 38.460 -0.148 0.000 1.304 419 Y HN 0.052 nan 8.280 nan 0.000 0.536 420 G N 1.968 110.764 108.800 -0.006 0.000 2.516 420 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.221 420 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.221 420 G C 1.631 176.232 174.900 -0.498 0.000 1.107 420 G CA 1.322 46.407 45.100 -0.025 0.000 0.747 420 G HN 0.479 nan 8.290 nan 0.000 0.567 421 R N -0.471 119.465 120.500 -0.939 0.000 2.193 421 R HA 0.082 4.421 4.340 -0.003 0.000 0.229 421 R C 1.394 177.130 176.300 -0.941 0.000 1.110 421 R CA 1.118 56.108 56.100 -1.850 0.000 0.988 421 R CB -0.341 29.051 30.300 -1.515 0.000 0.871 421 R HN 0.173 nan 8.270 nan 0.000 0.458 422 V N 1.351 120.959 119.914 -0.509 0.000 3.331 422 V HA 0.075 4.194 4.120 -0.003 0.000 0.332 422 V C 1.491 177.427 176.094 -0.263 0.000 1.341 422 V CA -0.116 61.994 62.300 -0.317 0.000 1.218 422 V CB 0.146 31.815 31.823 -0.257 0.000 1.152 422 V HN 0.389 nan 8.190 nan 0.000 0.445 423 I N 1.860 122.306 120.570 -0.206 0.000 2.394 423 I HA -0.029 4.140 4.170 -0.003 0.000 0.251 423 I C 1.834 177.918 176.117 -0.055 0.000 1.136 423 I CA 1.480 62.729 61.300 -0.086 0.000 1.425 423 I CB -0.063 37.976 38.000 0.064 0.000 1.079 423 I HN 0.510 nan 8.210 nan 0.000 0.425 424 R N 0.640 121.141 120.500 0.001 0.000 2.688 424 R HA 0.260 4.598 4.340 -0.003 0.000 0.396 424 R C -0.066 176.291 176.300 0.095 0.000 1.081 424 R CA -0.380 55.776 56.100 0.094 0.000 1.093 424 R CB -0.191 30.225 30.300 0.193 0.000 1.338 424 R HN 0.199 nan 8.270 nan 0.000 0.613 425 Q N 2.179 121.954 119.800 -0.042 0.000 2.241 425 Q HA 0.446 4.785 4.340 -0.003 0.000 0.254 425 Q C -2.362 173.634 176.000 -0.006 0.000 0.917 425 Q CA -2.217 53.577 55.803 -0.015 0.000 0.919 425 Q CB 1.810 30.498 28.738 -0.083 0.000 1.237 425 Q HN 0.074 nan 8.270 nan 0.000 0.434 426 P HA -0.014 nan 4.420 nan 0.000 0.270 426 P C -1.271 175.991 177.300 -0.062 0.000 1.223 426 P CA -0.264 62.781 63.100 -0.091 0.000 0.785 426 P CB 0.600 32.018 31.700 -0.470 0.000 0.923 427 V N -1.197 118.710 119.914 -0.012 0.000 2.376 427 V HA 0.704 4.823 4.120 -0.003 0.000 0.287 427 V C 0.900 176.943 176.094 -0.085 0.000 1.015 427 V CA 0.144 62.415 62.300 -0.049 0.000 0.834 427 V CB 0.259 32.065 31.823 -0.028 0.000 1.001 427 V HN 0.916 nan 8.190 nan 0.000 0.428 428 G N 5.768 114.521 108.800 -0.077 0.000 2.774 428 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.342 428 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.342 428 G C 0.821 175.670 174.900 -0.085 0.000 1.185 428 G CA 1.062 46.134 45.100 -0.046 0.000 0.956 428 G HN 0.860 nan 8.290 nan 0.000 0.561 429 R N 0.186 120.668 120.500 -0.029 0.000 2.509 429 R HA 0.402 4.741 4.340 -0.003 0.000 0.300 429 R C 0.313 176.651 176.300 0.063 0.000 0.985 429 R CA -0.134 56.033 56.100 0.111 0.000 1.092 429 R CB 0.472 30.852 30.300 0.135 0.000 1.237 429 R HN 0.452 nan 8.270 nan 0.000 0.546 430 I N 1.097 121.573 120.570 -0.157 0.000 2.336 430 I HA 0.321 4.489 4.170 -0.003 0.000 0.292 430 I C -0.429 175.416 176.117 -0.453 0.000 0.991 430 I CA -0.496 60.696 61.300 -0.180 0.000 1.227 430 I CB 0.832 38.741 38.000 -0.152 0.000 1.366 430 I HN -0.195 nan 8.210 nan 0.000 0.466 431 F N 4.901 124.710 119.950 -0.235 0.000 2.556 431 F HA 0.552 5.077 4.527 -0.003 0.000 0.327 431 F C -0.478 175.112 175.800 -0.350 0.000 1.059 431 F CA -0.609 57.316 58.000 -0.125 0.000 0.953 431 F CB 1.716 40.701 39.000 -0.025 0.000 1.227 431 F HN 0.156 nan 8.300 nan 0.000 0.478 432 F N 1.625 121.721 119.950 0.244 0.000 2.434 432 F HA 0.671 5.196 4.527 -0.003 0.000 0.355 432 F C 0.347 176.238 175.800 0.152 0.000 1.115 432 F CA -0.567 57.524 58.000 0.152 0.000 1.010 432 F CB 0.902 39.955 39.000 0.088 0.000 1.234 432 F HN 0.549 nan 8.300 nan 0.000 0.439 433 A N 2.100 125.055 122.820 0.226 0.000 3.068 433 A HA 0.961 5.279 4.320 -0.003 0.000 0.229 433 A C 0.399 178.104 177.584 0.202 0.000 1.561 433 A CA -0.384 51.767 52.037 0.191 0.000 0.876 433 A CB 0.164 19.238 19.000 0.123 0.000 1.700 433 A HN 1.463 nan 8.150 nan 0.000 0.535 434 G N -2.486 106.417 108.800 0.171 0.000 2.785 434 G HA2 0.105 4.064 3.960 -0.003 0.000 0.686 434 G HA3 0.105 4.064 3.960 -0.003 0.000 0.686 434 G C 0.410 175.436 174.900 0.209 0.000 1.155 434 G CA 0.544 45.751 45.100 0.178 0.000 0.760 434 G HN 1.484 nan 8.290 nan 0.000 0.624 435 T N 0.240 114.921 114.554 0.212 0.000 2.778 435 T HA -0.132 4.217 4.350 -0.003 0.000 0.269 435 T C 2.092 176.983 174.700 0.319 0.000 1.050 435 T CA 2.335 64.588 62.100 0.255 0.000 1.137 435 T CB -0.260 68.762 68.868 0.256 0.000 0.860 435 T HN 0.657 nan 8.240 nan 0.000 0.468 436 E N 0.852 121.240 120.200 0.313 0.000 2.515 436 E HA -0.054 4.295 4.350 -0.003 0.000 0.201 436 E C 1.718 178.540 176.600 0.369 0.000 1.071 436 E CA 1.094 57.716 56.400 0.371 0.000 0.880 436 E CB -0.619 29.256 29.700 0.291 0.000 0.828 436 E HN 0.750 nan 8.360 nan 0.000 0.540 437 T N -3.022 111.726 114.554 0.323 0.000 3.091 437 T HA 0.539 4.887 4.350 -0.003 0.000 0.277 437 T C 0.636 175.518 174.700 0.305 0.000 0.996 437 T CA -0.053 62.228 62.100 0.302 0.000 0.897 437 T CB 0.394 69.419 68.868 0.262 0.000 1.109 437 T HN 0.142 nan 8.240 nan 0.000 0.534 438 A N 1.524 124.538 122.820 0.324 0.000 2.287 438 A HA 0.612 4.930 4.320 -0.003 0.000 0.273 438 A C 1.264 179.036 177.584 0.313 0.000 1.091 438 A CA -0.000 52.199 52.037 0.270 0.000 0.817 438 A CB 0.479 19.619 19.000 0.233 0.000 1.069 438 A HN 0.561 nan 8.150 nan 0.000 0.492 439 T N -2.413 112.269 114.554 0.215 0.000 3.132 439 T HA 0.396 4.744 4.350 -0.003 0.000 0.274 439 T C 0.015 174.707 174.700 -0.013 0.000 1.011 439 T CA -0.084 62.130 62.100 0.189 0.000 0.899 439 T CB -0.318 68.659 68.868 0.180 0.000 1.089 439 T HN 0.565 nan 8.240 nan 0.000 0.543 440 K N 0.236 120.619 120.400 -0.028 0.000 2.553 440 K HA 0.372 4.690 4.320 -0.003 0.000 0.250 440 K C -1.383 175.199 176.600 -0.030 0.000 0.953 440 K CA -0.828 55.372 56.287 -0.144 0.000 0.800 440 K CB 1.255 33.743 32.500 -0.020 0.000 1.243 440 K HN 0.229 nan 8.250 nan 0.000 0.435 441 W N 1.050 122.157 121.300 -0.322 0.000 6.170 441 W HA -0.242 4.415 4.660 -0.003 0.000 0.394 441 W C 0.267 176.701 176.519 -0.142 0.000 1.480 441 W CA 0.500 57.616 57.345 -0.382 0.000 1.027 441 W CB -1.643 27.610 29.460 -0.345 0.000 2.638 441 W HN 0.355 nan 8.180 nan 0.000 1.547 442 S N 0.513 116.202 115.700 -0.020 0.000 2.515 442 S HA 0.403 4.872 4.470 -0.003 0.000 0.285 442 S C 1.271 176.115 174.600 0.407 0.000 1.265 442 S CA 1.551 59.887 58.200 0.226 0.000 1.079 442 S CB 0.570 63.979 63.200 0.348 0.000 0.877 442 S HN 1.232 nan 8.310 nan 0.000 0.493 443 G N 3.798 112.912 108.800 0.524 0.000 2.278 443 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.210 443 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.210 443 G C -0.262 174.936 174.900 0.496 0.000 1.000 443 G CA -0.168 45.291 45.100 0.600 0.000 0.635 443 G HN 0.625 nan 8.290 nan 0.000 0.495 444 Y N 0.251 120.699 120.300 0.246 0.000 2.519 444 Y HA 0.733 5.282 4.550 -0.002 0.000 0.324 444 Y C 2.165 178.135 175.900 0.117 0.000 1.214 444 Y CA -0.768 57.426 58.100 0.156 0.000 1.260 444 Y CB 0.539 39.083 38.460 0.140 0.000 1.311 444 Y HN 0.015 nan 8.280 nan 0.000 0.505 445 M N -0.187 119.551 119.600 0.230 0.000 2.073 445 M HA -0.264 4.215 4.480 -0.003 0.000 0.258 445 M C 1.939 178.329 176.300 0.150 0.000 1.070 445 M CA 2.208 57.602 55.300 0.157 0.000 1.103 445 M CB -0.370 32.312 32.600 0.136 0.000 1.321 445 M HN 0.802 nan 8.290 nan 0.000 0.405 446 E N 0.556 120.823 120.200 0.111 0.000 2.068 446 E HA -0.208 4.141 4.350 -0.003 0.000 0.207 446 E C 1.925 178.616 176.600 0.152 0.000 1.032 446 E CA 2.349 58.785 56.400 0.061 0.000 0.839 446 E CB -0.787 28.837 29.700 -0.125 0.000 0.758 446 E HN 0.488 nan 8.360 nan 0.000 0.457 447 G N 0.007 108.949 108.800 0.237 0.000 2.440 447 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.218 447 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.218 447 G C 1.703 176.723 174.900 0.200 0.000 1.154 447 G CA 1.591 46.833 45.100 0.237 0.000 0.767 447 G HN 0.517 nan 8.290 nan 0.000 0.552 448 A N 0.265 123.199 122.820 0.190 0.000 1.869 448 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 448 A C 2.649 180.307 177.584 0.123 0.000 1.203 448 A CA 2.356 54.485 52.037 0.153 0.000 0.638 448 A CB -0.959 18.120 19.000 0.132 0.000 0.831 448 A HN 0.338 nan 8.150 nan 0.000 0.450 449 V N 0.226 120.204 119.914 0.107 0.000 2.255 449 V HA -0.308 3.810 4.120 -0.003 0.000 0.247 449 V C 2.628 178.776 176.094 0.089 0.000 1.051 449 V CA 2.415 64.765 62.300 0.084 0.000 1.018 449 V CB -0.839 31.026 31.823 0.070 0.000 0.641 449 V HN 0.749 nan 8.190 nan 0.000 0.445 450 E N 0.246 120.509 120.200 0.106 0.000 2.070 450 E HA -0.290 4.059 4.350 -0.003 0.000 0.197 450 E C 2.249 178.915 176.600 0.109 0.000 1.004 450 E CA 1.791 58.253 56.400 0.105 0.000 0.805 450 E CB -0.199 29.573 29.700 0.120 0.000 0.744 450 E HN 0.540 nan 8.360 nan 0.000 0.451 451 A N 0.995 123.894 122.820 0.132 0.000 1.851 451 A HA -0.165 4.154 4.320 -0.003 0.000 0.216 451 A C 2.530 180.180 177.584 0.109 0.000 1.195 451 A CA 2.324 54.446 52.037 0.141 0.000 0.622 451 A CB -1.545 17.558 19.000 0.171 0.000 0.831 451 A HN 0.468 nan 8.150 nan 0.000 0.444 452 G N -0.703 108.153 108.800 0.094 0.000 2.476 452 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.218 452 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.218 452 G C 1.474 176.399 174.900 0.041 0.000 1.164 452 G CA 1.208 46.346 45.100 0.064 0.000 0.768 452 G HN 0.678 nan 8.290 nan 0.000 0.560 453 E N -0.355 119.873 120.200 0.047 0.000 2.047 453 E HA -0.084 4.264 4.350 -0.003 0.000 0.191 453 E C 2.563 179.172 176.600 0.015 0.000 0.987 453 E CA 0.413 56.832 56.400 0.033 0.000 0.799 453 E CB -0.186 29.541 29.700 0.045 0.000 0.752 453 E HN 0.295 nan 8.360 nan 0.000 0.449 454 R N 0.793 121.315 120.500 0.036 0.000 2.112 454 R HA -0.249 4.090 4.340 -0.003 0.000 0.242 454 R C 2.265 178.562 176.300 -0.005 0.000 1.137 454 R CA 1.749 57.867 56.100 0.031 0.000 0.944 454 R CB -0.379 29.966 30.300 0.075 0.000 0.857 454 R HN 0.166 nan 8.270 nan 0.000 0.435 455 A N 0.570 123.399 122.820 0.016 0.000 1.883 455 A HA -0.149 4.169 4.320 -0.003 0.000 0.217 455 A C 2.407 179.886 177.584 -0.174 0.000 1.186 455 A CA 1.994 54.015 52.037 -0.027 0.000 0.624 455 A CB -0.858 18.172 19.000 0.049 0.000 0.822 455 A HN 0.598 nan 8.150 nan 0.000 0.444 456 A N 0.120 122.869 122.820 -0.119 0.000 1.873 456 A HA -0.251 4.068 4.320 -0.003 0.000 0.218 456 A C 2.258 179.696 177.584 -0.244 0.000 1.193 456 A CA 1.826 53.768 52.037 -0.159 0.000 0.629 456 A CB -0.617 18.337 19.000 -0.076 0.000 0.826 456 A HN 0.593 nan 8.150 nan 0.000 0.447 457 R N -0.465 119.920 120.500 -0.192 0.000 2.080 457 R HA -0.185 4.153 4.340 -0.003 0.000 0.236 457 R C 2.142 178.272 176.300 -0.282 0.000 1.137 457 R CA 1.631 57.598 56.100 -0.221 0.000 0.943 457 R CB -0.653 29.569 30.300 -0.130 0.000 0.846 457 R HN 0.713 nan 8.270 nan 0.000 0.431 458 E N 0.491 120.518 120.200 -0.288 0.000 2.086 458 E HA -0.235 4.114 4.350 -0.003 0.000 0.205 458 E C 2.133 178.326 176.600 -0.678 0.000 1.027 458 E CA 1.869 58.032 56.400 -0.396 0.000 0.830 458 E CB -0.268 29.207 29.700 -0.376 0.000 0.751 458 E HN 0.087 nan 8.360 nan 0.000 0.456 459 V N 1.399 120.774 119.914 -0.898 0.000 2.282 459 V HA -0.306 3.812 4.120 -0.003 0.000 0.249 459 V C 2.360 178.093 176.094 -0.601 0.000 1.057 459 V CA 1.796 63.544 62.300 -0.919 0.000 1.032 459 V CB -0.497 30.918 31.823 -0.680 0.000 0.645 459 V HN 0.279 nan 8.190 nan 0.000 0.447 460 L N -0.009 120.954 121.223 -0.434 0.000 1.997 460 L HA -0.270 4.069 4.340 -0.003 0.000 0.216 460 L C 2.438 179.150 176.870 -0.263 0.000 1.074 460 L CA 2.172 56.807 54.840 -0.342 0.000 0.763 460 L CB -0.972 40.837 42.059 -0.417 0.000 0.890 460 L HN 0.447 nan 8.230 nan 0.000 0.434 461 N N 0.303 118.859 118.700 -0.240 0.000 2.104 461 N HA -0.135 4.604 4.740 -0.003 0.000 0.190 461 N C 1.424 176.867 175.510 -0.111 0.000 1.024 461 N CA 1.475 54.438 53.050 -0.144 0.000 0.853 461 N CB -0.437 37.988 38.487 -0.104 0.000 1.008 461 N HN 0.390 nan 8.380 nan 0.000 0.424 462 G N 1.311 110.005 108.800 -0.178 0.000 3.180 462 G HA2 0.320 4.278 3.960 -0.003 0.000 0.246 462 G HA3 0.320 4.278 3.960 -0.003 0.000 0.246 462 G C 0.035 174.887 174.900 -0.079 0.000 0.939 462 G CA 0.248 45.281 45.100 -0.112 0.000 1.920 462 G HN 0.106 nan 8.290 nan 0.000 0.612 463 L N -1.996 119.209 121.223 -0.030 0.000 3.041 463 L HA 0.615 4.953 4.340 -0.003 0.000 0.278 463 L C 0.794 177.670 176.870 0.011 0.000 1.051 463 L CA -0.310 54.541 54.840 0.020 0.000 0.957 463 L CB 0.989 43.032 42.059 -0.026 0.000 1.538 463 L HN 0.596 nan 8.230 nan 0.000 0.393 464 G N 0.000 108.814 108.800 0.024 0.000 5.446 464 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 464 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 464 G CA 0.000 45.112 45.100 0.020 0.000 0.502 464 G HN 0.000 nan 8.290 nan 0.000 0.925