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 1r8g_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPDFHVSEPF TLGIELEXQV VNPPGYDLSQ DSSXLIDAVK NKITAGEVKH DATA SEQUENCE DITESXLELA TDVCRDINQA AGQFSAXQKV VLQAATDHHL EICGGGTHPF DATA SEQUENCE QKWXXXXXXX XXXXXXXXXN FGYLIQQATV FGQHVHVGCA SGDDAIYLLH DATA SEQUENCE GLSRFVPHFI ALSAASPYXQ GTDTRFASSR PNIFSAFPDN GPXPWVSNWQ DATA SEQUENCE QFEALFRCLS YTTXIDSIKD LHWDIRPSPH FGTVEVRVXD TPLTLSHAVN DATA SEQUENCE XAGLIQATAH WLLTERPFKH QEKDYLLYKF NRFQACRYGL EGVITDPHTG DATA SEQUENCE DRRPLTEDTL RLLEKIAPSA HKIGASSAIE ALHRQVVSGL NEAQLXRDFV DATA SEQUENCE ADGGSLIGLV KKHCEIWA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.875 176.870 0.008 0.000 1.165 3 L CA 0.000 54.855 54.840 0.026 0.000 0.813 3 L CB 0.000 42.079 42.059 0.033 0.000 0.961 4 P HA 0.227 nan 4.420 nan 0.000 0.274 4 P C -1.124 176.157 177.300 -0.032 0.000 1.246 4 P CA -0.432 62.607 63.100 -0.103 0.000 0.795 4 P CB 0.634 32.196 31.700 -0.232 0.000 1.006 5 D N 0.028 120.420 120.400 -0.014 0.000 2.400 5 D HA 0.036 4.781 4.640 0.174 0.000 0.238 5 D C -0.278 175.986 176.300 -0.060 0.000 1.157 5 D CA 0.118 54.133 54.000 0.024 0.000 0.889 5 D CB 0.017 40.820 40.800 0.006 0.000 1.199 5 D HN 0.243 nan 8.370 nan 0.000 0.436 6 F N 2.224 122.023 119.950 -0.251 0.000 2.502 6 F HA 0.030 4.660 4.527 0.171 0.000 0.371 6 F C 0.755 176.412 175.800 -0.239 0.000 1.083 6 F CA -0.389 57.362 58.000 -0.415 0.000 1.174 6 F CB 0.046 38.537 39.000 -0.849 0.000 1.096 6 F HN 0.286 nan 8.300 nan 0.000 0.545 7 H N 4.800 123.477 119.070 -0.655 0.000 3.070 7 H HA 0.177 4.837 4.556 0.174 0.000 0.313 7 H C -0.712 174.496 175.328 -0.200 0.000 0.997 7 H CA -0.129 55.693 56.048 -0.376 0.000 1.438 7 H CB 0.497 30.027 29.762 -0.388 0.000 1.455 7 H HN 0.387 nan 8.280 nan 0.000 0.575 8 V N 6.196 125.752 119.914 -0.597 0.000 2.381 8 V HA 0.072 4.296 4.120 0.174 0.000 0.257 8 V C 0.552 176.269 176.094 -0.628 0.000 1.057 8 V CA 0.026 62.075 62.300 -0.419 0.000 1.013 8 V CB 0.079 31.738 31.823 -0.274 0.000 1.069 8 V HN 0.802 nan 8.190 nan 0.000 0.484 9 S N 3.796 119.303 115.700 -0.321 0.000 2.669 9 S HA 0.363 4.937 4.470 0.174 0.000 0.270 9 S C 0.245 174.771 174.600 -0.123 0.000 1.225 9 S CA -0.778 57.324 58.200 -0.163 0.000 0.991 9 S CB 0.916 64.118 63.200 0.003 0.000 0.987 9 S HN 0.745 nan 8.310 nan 0.000 0.552 10 E N 2.351 122.517 120.200 -0.058 0.000 2.392 10 E HA 0.165 4.619 4.350 0.174 0.000 0.256 10 E C -2.294 174.258 176.600 -0.079 0.000 1.145 10 E CA -1.842 54.528 56.400 -0.049 0.000 0.929 10 E CB -0.225 29.474 29.700 -0.001 0.000 0.998 10 E HN 0.350 nan 8.360 nan 0.000 0.442 11 P HA -0.100 nan 4.420 nan 0.000 0.258 11 P C -0.395 176.910 177.300 0.008 0.000 1.187 11 P CA 0.297 63.322 63.100 -0.125 0.000 0.767 11 P CB -0.290 31.459 31.700 0.083 0.000 0.770 12 F N 0.152 120.145 119.950 0.073 0.000 3.019 12 F HA -0.252 4.379 4.527 0.173 0.000 0.259 12 F C 1.486 177.331 175.800 0.074 0.000 0.976 12 F CA 1.243 59.296 58.000 0.089 0.000 0.876 12 F CB -2.846 36.229 39.000 0.126 0.000 0.784 12 F HN 0.325 nan 8.300 nan 0.000 0.786 13 T N -1.457 113.169 114.554 0.120 0.000 2.724 13 T HA 0.408 4.862 4.350 0.174 0.000 0.324 13 T C -0.202 174.565 174.700 0.112 0.000 1.071 13 T CA -0.554 61.606 62.100 0.100 0.000 1.061 13 T CB 2.000 70.906 68.868 0.063 0.000 0.990 13 T HN 0.403 nan 8.240 nan 0.000 0.543 14 L N 0.247 121.515 121.223 0.075 0.000 2.422 14 L HA 0.799 5.243 4.340 0.174 0.000 0.264 14 L C -0.323 176.562 176.870 0.025 0.000 0.984 14 L CA -0.215 54.668 54.840 0.071 0.000 0.819 14 L CB 1.952 44.050 42.059 0.064 0.000 1.330 14 L HN 1.143 nan 8.230 nan 0.000 0.410 15 G N 4.793 113.625 108.800 0.054 0.000 2.701 15 G HA2 0.695 4.759 3.960 0.174 0.000 0.300 15 G HA3 0.695 4.759 3.960 0.174 0.000 0.300 15 G C -1.651 173.311 174.900 0.104 0.000 1.410 15 G CA -0.435 44.657 45.100 -0.013 0.000 1.014 15 G HN 0.596 nan 8.290 nan 0.000 0.509 16 I N 0.820 121.429 120.570 0.065 0.000 2.545 16 I HA 0.453 4.727 4.170 0.174 0.000 0.292 16 I C -0.564 175.723 176.117 0.284 0.000 1.040 16 I CA -0.757 60.677 61.300 0.223 0.000 1.068 16 I CB 2.707 40.901 38.000 0.324 0.000 1.251 16 I HN 0.377 nan 8.210 nan 0.000 0.424 17 E N 6.255 126.630 120.200 0.292 0.000 2.248 17 E HA 0.678 5.132 4.350 0.174 0.000 0.267 17 E C -1.419 175.255 176.600 0.123 0.000 0.877 17 E CA -0.736 55.808 56.400 0.240 0.000 0.759 17 E CB 3.065 32.933 29.700 0.279 0.000 1.182 17 E HN 0.396 nan 8.360 nan 0.000 0.418 18 L N 2.509 123.789 121.223 0.094 0.000 2.385 18 L HA 0.429 4.874 4.340 0.174 0.000 0.273 18 L C -0.057 176.809 176.870 -0.007 0.000 0.990 18 L CA -0.588 54.238 54.840 -0.024 0.000 0.821 18 L CB 1.857 43.851 42.059 -0.108 0.000 1.279 18 L HN 0.495 nan 8.230 nan 0.000 0.412 22 V N 2.309 122.104 119.914 -0.199 0.000 2.334 22 V HA 0.519 4.744 4.120 0.174 0.000 0.281 22 V C 0.034 176.074 176.094 -0.089 0.000 1.016 22 V CA -0.640 61.579 62.300 -0.135 0.000 0.832 22 V CB 1.225 33.002 31.823 -0.076 0.000 0.999 22 V HN 0.561 nan 8.190 nan 0.000 0.439 23 V N 2.098 121.961 119.914 -0.084 0.000 2.850 23 V HA 0.719 4.943 4.120 0.174 0.000 0.315 23 V C -0.275 175.761 176.094 -0.098 0.000 1.064 23 V CA -0.820 61.454 62.300 -0.044 0.000 0.979 23 V CB 2.089 33.944 31.823 0.053 0.000 1.039 23 V HN 0.750 nan 8.190 nan 0.000 0.452 24 N N 3.342 121.975 118.700 -0.111 0.000 2.511 24 N HA 0.581 5.425 4.740 0.174 0.000 0.249 24 N C -2.859 172.477 175.510 -0.289 0.000 0.971 24 N CA -2.117 50.843 53.050 -0.151 0.000 0.938 24 N CB 1.649 40.102 38.487 -0.057 0.000 1.131 24 N HN 0.508 nan 8.380 nan 0.000 0.505 25 P HA 0.296 nan 4.420 nan 0.000 0.274 25 P C -2.171 175.013 177.300 -0.194 0.000 1.246 25 P CA -1.217 61.420 63.100 -0.771 0.000 0.795 25 P CB 0.602 31.786 31.700 -0.861 0.000 1.006 26 P HA 0.107 nan 4.420 nan 0.000 0.255 26 P C 1.252 178.588 177.300 0.060 0.000 1.248 26 P CA 0.557 63.597 63.100 -0.100 0.000 0.807 26 P CB -0.027 31.724 31.700 0.085 0.000 1.150 27 G N -1.110 107.708 108.800 0.029 0.000 2.511 27 G HA2 -0.182 3.883 3.960 0.174 0.000 0.217 27 G HA3 -0.182 3.883 3.960 0.174 0.000 0.217 27 G C 0.082 175.218 174.900 0.393 0.000 1.133 27 G CA 0.034 45.242 45.100 0.179 0.000 0.792 27 G HN 0.127 nan 8.290 nan 0.000 0.539 28 Y N 1.119 121.531 120.300 0.187 0.000 3.689 28 Y HA -0.207 4.447 4.550 0.173 0.000 0.221 28 Y C 0.511 176.575 175.900 0.273 0.000 1.247 28 Y CA 0.169 58.388 58.100 0.198 0.000 1.671 28 Y CB -2.170 36.399 38.460 0.183 0.000 1.521 28 Y HN 0.500 nan 8.280 nan 0.000 0.632 29 D N -0.572 119.976 120.400 0.247 0.000 2.437 29 D HA 0.464 5.209 4.640 0.174 0.000 0.259 29 D C 0.405 176.619 176.300 -0.143 0.000 1.118 29 D CA -0.829 53.145 54.000 -0.044 0.000 1.017 29 D CB 0.934 41.779 40.800 0.074 0.000 1.120 29 D HN 0.216 nan 8.370 nan 0.000 0.541 30 L N 0.659 121.668 121.223 -0.356 0.000 2.453 30 L HA 0.067 4.512 4.340 0.174 0.000 0.272 30 L C 1.314 178.132 176.870 -0.086 0.000 1.182 30 L CA -0.089 54.654 54.840 -0.162 0.000 0.858 30 L CB 0.857 42.830 42.059 -0.143 0.000 1.120 30 L HN 0.449 nan 8.230 nan 0.000 0.474 31 S N 2.169 117.841 115.700 -0.047 0.000 2.617 31 S HA 0.121 4.696 4.470 0.174 0.000 0.259 31 S C 0.428 175.017 174.600 -0.019 0.000 1.301 31 S CA -0.005 58.177 58.200 -0.031 0.000 0.984 31 S CB 1.071 64.256 63.200 -0.024 0.000 0.954 31 S HN 0.753 nan 8.310 nan 0.000 0.572 32 Q N -0.592 119.201 119.800 -0.012 0.000 2.081 32 Q HA 0.204 4.649 4.340 0.174 0.000 0.220 32 Q C -1.080 174.924 176.000 0.008 0.000 0.775 32 Q CA -0.075 55.724 55.803 -0.006 0.000 0.983 32 Q CB 0.764 29.487 28.738 -0.025 0.000 1.188 32 Q HN 0.647 nan 8.270 nan 0.000 0.458 33 D N 1.061 121.465 120.400 0.007 0.000 2.502 33 D HA 0.096 4.840 4.640 0.174 0.000 0.301 33 D C 0.270 176.573 176.300 0.006 0.000 1.202 33 D CA 0.164 54.170 54.000 0.011 0.000 0.878 33 D CB 1.174 41.986 40.800 0.019 0.000 1.062 33 D HN 0.056 nan 8.370 nan 0.000 0.499 34 S N -1.258 114.431 115.700 -0.018 0.000 2.701 34 S HA 0.085 4.659 4.470 0.174 0.000 0.242 34 S C 0.968 175.483 174.600 -0.141 0.000 1.025 34 S CA -0.405 57.762 58.200 -0.055 0.000 1.016 34 S CB 0.255 63.438 63.200 -0.029 0.000 0.977 34 S HN 0.173 nan 8.310 nan 0.000 0.546 38 I N 0.612 121.100 120.570 -0.136 0.000 2.226 38 I HA -0.187 4.087 4.170 0.174 0.000 0.245 38 I C 0.385 176.468 176.117 -0.056 0.000 1.100 38 I CA 1.381 62.636 61.300 -0.074 0.000 1.374 38 I CB -0.224 37.731 38.000 -0.074 0.000 1.057 38 I HN 0.256 nan 8.210 nan 0.000 0.413 39 D N 1.183 121.541 120.400 -0.069 0.000 2.652 39 D HA 0.192 4.936 4.640 0.174 0.000 0.247 39 D C 0.986 177.286 176.300 -0.002 0.000 1.232 39 D CA 0.339 54.324 54.000 -0.025 0.000 0.863 39 D CB 0.428 41.217 40.800 -0.017 0.000 1.023 39 D HN 0.377 nan 8.370 nan 0.000 0.474 40 A N -0.740 122.066 122.820 -0.023 0.000 2.533 40 A HA 0.096 4.520 4.320 0.174 0.000 0.180 40 A C 1.147 178.729 177.584 -0.002 0.000 1.566 40 A CA -0.072 51.964 52.037 -0.002 0.000 1.153 40 A CB 0.559 19.517 19.000 -0.070 0.000 1.462 40 A HN 0.167 nan 8.150 nan 0.000 0.523 41 V N -1.628 118.280 119.914 -0.010 0.000 3.252 41 V HA 0.254 4.478 4.120 0.174 0.000 0.320 41 V C 0.913 177.014 176.094 0.011 0.000 1.459 41 V CA 0.566 62.869 62.300 0.005 0.000 1.095 41 V CB -0.354 31.474 31.823 0.008 0.000 0.997 41 V HN 0.449 nan 8.190 nan 0.000 0.469 42 K N 0.701 121.106 120.400 0.008 0.000 2.743 42 K HA 0.123 4.548 4.320 0.174 0.000 0.219 42 K C 0.387 176.996 176.600 0.014 0.000 1.003 42 K CA 1.096 57.390 56.287 0.012 0.000 1.156 42 K CB -0.638 31.869 32.500 0.011 0.000 0.932 42 K HN 0.679 nan 8.250 nan 0.000 0.490 43 N N -0.094 118.615 118.700 0.015 0.000 1.855 43 N HA 0.023 4.868 4.740 0.174 0.000 0.227 43 N C -0.541 174.977 175.510 0.015 0.000 1.470 43 N CA -0.117 52.942 53.050 0.014 0.000 0.703 43 N CB 0.455 38.950 38.487 0.014 0.000 1.030 43 N HN 0.062 nan 8.380 nan 0.000 0.600 44 K N 1.234 121.645 120.400 0.017 0.000 2.675 44 K HA 0.411 4.836 4.320 0.174 0.000 0.213 44 K C -0.722 175.891 176.600 0.022 0.000 1.074 44 K CA 0.336 56.634 56.287 0.019 0.000 1.172 44 K CB 0.743 33.256 32.500 0.022 0.000 0.927 44 K HN 0.128 nan 8.250 nan 0.000 0.471 45 I N 0.776 121.358 120.570 0.020 0.000 2.529 45 I HA 0.021 4.295 4.170 0.174 0.000 0.284 45 I C 1.006 177.130 176.117 0.012 0.000 1.088 45 I CA -0.338 60.974 61.300 0.021 0.000 1.062 45 I CB 2.176 40.194 38.000 0.030 0.000 1.218 45 I HN 0.112 nan 8.210 nan 0.000 0.442 46 T N 1.950 116.508 114.554 0.007 0.000 2.894 46 T HA 0.261 4.715 4.350 0.174 0.000 0.258 46 T C 0.756 175.452 174.700 -0.008 0.000 1.043 46 T CA 0.279 62.379 62.100 -0.000 0.000 1.141 46 T CB 0.291 69.158 68.868 -0.002 0.000 0.873 46 T HN 0.520 nan 8.240 nan 0.000 0.449 47 A N 0.243 123.055 122.820 -0.014 0.000 2.365 47 A HA 0.796 5.221 4.320 0.174 0.000 0.318 47 A C 0.574 178.136 177.584 -0.036 0.000 1.091 47 A CA -0.173 51.846 52.037 -0.031 0.000 0.763 47 A CB 0.881 19.855 19.000 -0.044 0.000 1.248 47 A HN 1.392 nan 8.150 nan 0.000 0.442 48 G N 0.256 109.026 108.800 -0.050 0.000 2.685 48 G HA2 0.236 4.300 3.960 0.174 0.000 0.387 48 G HA3 0.236 4.300 3.960 0.174 0.000 0.387 48 G C -0.570 174.321 174.900 -0.015 0.000 1.324 48 G CA 0.086 45.155 45.100 -0.052 0.000 0.878 48 G HN 1.269 nan 8.290 nan 0.000 0.527 49 E N -1.987 118.217 120.200 0.007 0.000 2.366 49 E HA 0.652 5.107 4.350 0.174 0.000 0.278 49 E C -1.243 175.392 176.600 0.058 0.000 0.923 49 E CA -0.868 55.546 56.400 0.023 0.000 0.761 49 E CB 2.431 32.131 29.700 0.001 0.000 1.231 49 E HN 0.882 nan 8.360 nan 0.000 0.443 50 V N 4.074 124.023 119.914 0.058 0.000 2.524 50 V HA 0.443 4.667 4.120 0.174 0.000 0.297 50 V C -0.611 175.528 176.094 0.075 0.000 1.035 50 V CA -0.659 61.685 62.300 0.073 0.000 0.867 50 V CB 1.421 33.286 31.823 0.070 0.000 1.004 50 V HN 0.704 nan 8.190 nan 0.000 0.426 51 K N 3.580 124.035 120.400 0.092 0.000 2.372 51 K HA 0.800 5.224 4.320 0.174 0.000 0.251 51 K C -1.191 175.517 176.600 0.179 0.000 1.055 51 K CA -0.950 55.414 56.287 0.128 0.000 0.879 51 K CB 2.538 35.088 32.500 0.083 0.000 1.384 51 K HN 0.748 nan 8.250 nan 0.000 0.465 52 H N -0.936 118.148 119.070 0.024 0.000 2.865 52 H HA 0.318 4.981 4.556 0.178 0.000 0.372 52 H C -1.372 173.974 175.328 0.029 0.000 1.173 52 H CA -0.831 55.233 56.048 0.026 0.000 1.147 52 H CB 1.479 31.250 29.762 0.016 0.000 1.805 52 H HN 0.820 nan 8.280 nan 0.000 0.553 53 D N 0.769 121.095 120.400 -0.123 0.000 2.398 53 D HA 0.011 4.755 4.640 0.174 0.000 0.247 53 D C 1.160 177.299 176.300 -0.269 0.000 1.227 53 D CA -0.733 53.165 54.000 -0.170 0.000 0.980 53 D CB 1.187 41.961 40.800 -0.044 0.000 1.106 53 D HN 0.631 nan 8.370 nan 0.000 0.493 54 I N -0.719 119.757 120.570 -0.157 0.000 2.830 54 I HA -0.200 4.074 4.170 0.174 0.000 0.263 54 I C 1.346 177.458 176.117 -0.009 0.000 1.230 54 I CA 0.783 62.025 61.300 -0.096 0.000 1.480 54 I CB 0.017 37.987 38.000 -0.050 0.000 1.095 54 I HN 0.345 nan 8.210 nan 0.000 0.455 55 T N 0.781 115.336 114.554 0.002 0.000 2.904 55 T HA -0.058 4.396 4.350 0.174 0.000 0.267 55 T C 0.861 175.597 174.700 0.059 0.000 1.059 55 T CA 1.036 63.150 62.100 0.024 0.000 1.137 55 T CB 0.040 68.914 68.868 0.010 0.000 0.879 55 T HN 0.405 nan 8.240 nan 0.000 0.467 56 E N 0.214 120.487 120.200 0.122 0.000 4.217 56 E HA -0.128 4.326 4.350 0.174 0.000 0.365 56 E C 0.289 176.949 176.600 0.100 0.000 0.647 56 E CA 0.873 57.370 56.400 0.161 0.000 1.399 56 E CB -1.957 27.805 29.700 0.104 0.000 1.766 56 E HN 0.673 nan 8.360 nan 0.000 0.394 60 E N 5.007 125.255 120.200 0.080 0.000 2.146 60 E HA 0.529 4.984 4.350 0.174 0.000 0.282 60 E C -1.403 175.258 176.600 0.102 0.000 0.989 60 E CA -0.601 55.850 56.400 0.085 0.000 0.799 60 E CB 1.055 30.811 29.700 0.094 0.000 1.088 60 E HN 0.648 nan 8.360 nan 0.000 0.397 61 L N 2.738 124.038 121.223 0.128 0.000 2.307 61 L HA 0.693 5.137 4.340 0.174 0.000 0.284 61 L C -0.189 176.857 176.870 0.292 0.000 1.023 61 L CA -0.765 54.206 54.840 0.217 0.000 0.810 61 L CB 1.699 43.920 42.059 0.270 0.000 1.231 61 L HN 0.483 nan 8.230 nan 0.000 0.423 62 A N 1.406 124.364 122.820 0.229 0.000 2.414 62 A HA 0.783 5.208 4.320 0.174 0.000 0.306 62 A C -0.181 177.400 177.584 -0.005 0.000 1.054 62 A CA -0.513 51.607 52.037 0.138 0.000 0.724 62 A CB 1.805 20.824 19.000 0.032 0.000 1.267 62 A HN 0.700 nan 8.150 nan 0.000 0.418 63 T N -0.624 113.830 114.554 -0.168 0.000 2.862 63 T HA 0.551 5.006 4.350 0.174 0.000 0.276 63 T C -0.183 174.403 174.700 -0.190 0.000 0.974 63 T CA -0.519 61.396 62.100 -0.309 0.000 0.966 63 T CB 0.797 69.367 68.868 -0.497 0.000 1.072 63 T HN 0.508 nan 8.240 nan 0.000 0.538 64 D N -0.066 120.235 120.400 -0.165 0.000 2.478 64 D HA 0.309 5.053 4.640 0.174 0.000 0.274 64 D C -0.004 176.223 176.300 -0.123 0.000 1.234 64 D CA -0.551 53.374 54.000 -0.124 0.000 1.069 64 D CB 0.772 41.521 40.800 -0.086 0.000 1.113 64 D HN 0.391 nan 8.370 nan 0.000 0.571 65 V N 1.341 121.201 119.914 -0.089 0.000 2.421 65 V HA 0.048 4.272 4.120 0.174 0.000 0.271 65 V C 0.417 176.485 176.094 -0.043 0.000 1.031 65 V CA -0.162 62.102 62.300 -0.060 0.000 1.032 65 V CB -0.086 31.724 31.823 -0.023 0.000 1.009 65 V HN 0.486 nan 8.190 nan 0.000 0.477 66 C N 6.011 125.285 119.300 -0.042 0.000 2.345 66 C HA 0.531 5.095 4.460 0.174 0.000 0.370 66 C C 1.702 176.695 174.990 0.005 0.000 1.209 66 C CA -0.869 58.130 59.018 -0.032 0.000 2.133 66 C CB 1.650 29.353 27.740 -0.061 0.000 2.293 66 C HN 0.822 nan 8.230 nan 0.000 0.544 67 R N 0.716 121.221 120.500 0.009 0.000 2.206 67 R HA 0.187 4.631 4.340 0.174 0.000 0.198 67 R C -0.271 176.053 176.300 0.040 0.000 0.986 67 R CA 0.830 56.950 56.100 0.034 0.000 1.029 67 R CB -0.199 30.117 30.300 0.028 0.000 0.966 67 R HN 0.988 nan 8.270 nan 0.000 0.487 68 D N -2.106 118.304 120.400 0.018 0.000 2.692 68 D HA 0.017 4.761 4.640 0.174 0.000 0.303 68 D C 1.000 177.301 176.300 0.001 0.000 1.278 68 D CA -0.663 53.346 54.000 0.015 0.000 0.852 68 D CB 0.096 40.902 40.800 0.010 0.000 1.375 68 D HN -0.076 nan 8.370 nan 0.000 0.453 69 I N -2.105 118.467 120.570 0.003 0.000 2.493 69 I HA -0.046 4.228 4.170 0.174 0.000 0.254 69 I C 1.610 177.728 176.117 0.002 0.000 1.160 69 I CA 1.334 62.638 61.300 0.006 0.000 1.445 69 I CB -0.537 37.469 38.000 0.010 0.000 1.086 69 I HN 0.339 nan 8.210 nan 0.000 0.433 70 N N 1.516 120.214 118.700 -0.002 0.000 2.084 70 N HA -0.253 4.592 4.740 0.174 0.000 0.190 70 N C 1.978 177.479 175.510 -0.016 0.000 1.030 70 N CA 1.936 54.984 53.050 -0.004 0.000 0.849 70 N CB -0.201 38.284 38.487 -0.004 0.000 1.012 70 N HN 0.507 nan 8.380 nan 0.000 0.423 71 Q N -0.331 119.455 119.800 -0.024 0.000 2.050 71 Q HA -0.099 4.345 4.340 0.174 0.000 0.202 71 Q C 2.224 178.174 176.000 -0.084 0.000 0.980 71 Q CA 1.563 57.339 55.803 -0.044 0.000 0.840 71 Q CB -0.319 28.394 28.738 -0.041 0.000 0.898 71 Q HN 0.548 nan 8.270 nan 0.000 0.424 72 A N 1.551 124.312 122.820 -0.098 0.000 1.865 72 A HA -0.189 4.235 4.320 0.174 0.000 0.217 72 A C 2.398 179.883 177.584 -0.165 0.000 1.191 72 A CA 1.839 53.752 52.037 -0.206 0.000 0.623 72 A CB -0.995 17.922 19.000 -0.138 0.000 0.826 72 A HN 0.416 nan 8.150 nan 0.000 0.444 73 A N -0.676 122.141 122.820 -0.005 0.000 1.948 73 A HA 0.029 4.453 4.320 0.174 0.000 0.220 73 A C 2.386 179.997 177.584 0.045 0.000 1.177 73 A CA 2.182 54.266 52.037 0.079 0.000 0.636 73 A CB -1.366 17.665 19.000 0.051 0.000 0.815 73 A HN 0.790 nan 8.150 nan 0.000 0.449 74 G N -1.343 107.450 108.800 -0.011 0.000 2.394 74 G HA2 -0.171 3.893 3.960 0.174 0.000 0.215 74 G HA3 -0.171 3.893 3.960 0.174 0.000 0.215 74 G C 1.601 176.488 174.900 -0.022 0.000 1.165 74 G CA 0.869 45.961 45.100 -0.014 0.000 0.784 74 G HN 0.618 nan 8.290 nan 0.000 0.535 75 Q N -0.667 119.083 119.800 -0.083 0.000 2.124 75 Q HA 0.010 4.454 4.340 0.174 0.000 0.202 75 Q C 2.260 178.244 176.000 -0.027 0.000 0.977 75 Q CA 0.890 56.629 55.803 -0.107 0.000 0.850 75 Q CB -0.221 28.383 28.738 -0.224 0.000 0.901 75 Q HN 0.618 nan 8.270 nan 0.000 0.429 76 F N -0.354 119.590 119.950 -0.010 0.000 2.146 76 F HA -0.215 4.416 4.527 0.172 0.000 0.298 76 F C 2.843 178.617 175.800 -0.043 0.000 1.096 76 F CA 0.618 58.613 58.000 -0.008 0.000 1.275 76 F CB -0.085 38.909 39.000 -0.011 0.000 1.008 76 F HN 0.088 nan 8.300 nan 0.000 0.480 77 S N 0.352 116.133 115.700 0.135 0.000 2.359 77 S HA -0.087 4.487 4.470 0.174 0.000 0.224 77 S C 1.325 175.935 174.600 0.018 0.000 1.035 77 S CA 0.664 58.877 58.200 0.022 0.000 1.018 77 S CB -0.552 62.650 63.200 0.002 0.000 0.876 77 S HN 0.221 nan 8.310 nan 0.000 0.448 81 K N 0.536 120.944 120.400 0.012 0.000 2.026 81 K HA -0.043 4.381 4.320 0.174 0.000 0.208 81 K C 1.928 178.552 176.600 0.040 0.000 1.048 81 K CA 1.775 58.072 56.287 0.016 0.000 0.929 81 K CB 0.083 32.587 32.500 0.007 0.000 0.713 81 K HN 0.040 nan 8.250 nan 0.000 0.439 82 V N 1.156 121.098 119.914 0.046 0.000 2.237 82 V HA -0.248 3.976 4.120 0.174 0.000 0.245 82 V C 2.324 178.452 176.094 0.056 0.000 1.046 82 V CA 1.606 63.933 62.300 0.046 0.000 1.007 82 V CB -0.459 31.390 31.823 0.044 0.000 0.638 82 V HN 0.089 nan 8.190 nan 0.000 0.445 83 V N -0.173 119.791 119.914 0.083 0.000 2.250 83 V HA -0.327 3.898 4.120 0.174 0.000 0.250 83 V C 2.365 178.520 176.094 0.101 0.000 1.060 83 V CA 2.376 64.734 62.300 0.097 0.000 1.030 83 V CB -0.592 31.340 31.823 0.181 0.000 0.643 83 V HN 0.454 nan 8.190 nan 0.000 0.445 84 L N -0.728 120.578 121.223 0.139 0.000 2.127 84 L HA -0.210 4.234 4.340 0.174 0.000 0.211 84 L C 2.743 179.659 176.870 0.076 0.000 1.089 84 L CA 1.318 56.234 54.840 0.127 0.000 0.757 84 L CB -0.539 41.589 42.059 0.114 0.000 0.899 84 L HN 0.377 nan 8.230 nan 0.000 0.434 85 Q N -0.249 119.587 119.800 0.061 0.000 2.046 85 Q HA -0.133 4.311 4.340 0.174 0.000 0.200 85 Q C 2.373 178.407 176.000 0.057 0.000 0.975 85 Q CA 1.864 57.699 55.803 0.053 0.000 0.836 85 Q CB -0.284 28.481 28.738 0.045 0.000 0.896 85 Q HN 0.501 nan 8.270 nan 0.000 0.428 86 A N 0.637 123.479 122.820 0.036 0.000 1.902 86 A HA -0.112 4.313 4.320 0.174 0.000 0.217 86 A C 2.277 179.855 177.584 -0.010 0.000 1.181 86 A CA 2.004 54.041 52.037 0.000 0.000 0.623 86 A CB -0.725 18.228 19.000 -0.079 0.000 0.818 86 A HN 0.387 nan 8.150 nan 0.000 0.443 87 A N -0.070 122.748 122.820 -0.004 0.000 1.858 87 A HA -0.139 4.285 4.320 0.174 0.000 0.216 87 A C 2.491 180.105 177.584 0.050 0.000 1.190 87 A CA 2.794 54.831 52.037 -0.001 0.000 0.617 87 A CB -1.578 17.426 19.000 0.006 0.000 0.827 87 A HN 0.783 nan 8.150 nan 0.000 0.443 88 T N -1.745 112.844 114.554 0.059 0.000 2.720 88 T HA -0.194 4.261 4.350 0.174 0.000 0.268 88 T C 1.359 176.125 174.700 0.111 0.000 1.037 88 T CA 1.678 63.819 62.100 0.068 0.000 1.144 88 T CB -0.676 68.229 68.868 0.062 0.000 0.864 88 T HN 0.367 nan 8.240 nan 0.000 0.444 89 D N 1.015 121.500 120.400 0.143 0.000 2.182 89 D HA -0.086 4.658 4.640 0.174 0.000 0.201 89 D C 1.644 178.068 176.300 0.207 0.000 0.986 89 D CA 1.098 55.205 54.000 0.179 0.000 0.847 89 D CB -0.354 40.582 40.800 0.228 0.000 0.942 89 D HN 0.683 nan 8.370 nan 0.000 0.467 90 H N -1.170 117.924 119.070 0.040 0.000 2.542 90 H HA 0.041 4.701 4.556 0.174 0.000 0.283 90 H C -0.047 175.341 175.328 0.099 0.000 1.059 90 H CA -0.176 55.900 56.048 0.048 0.000 1.162 90 H CB 0.221 29.994 29.762 0.019 0.000 1.539 90 H HN 0.264 nan 8.280 nan 0.000 0.543 91 H N 0.725 119.845 119.070 0.083 0.000 2.692 91 H HA -0.157 4.504 4.556 0.174 0.000 0.316 91 H C -1.147 174.184 175.328 0.005 0.000 1.176 91 H CA 0.441 56.504 56.048 0.026 0.000 1.142 91 H CB -1.414 28.346 29.762 -0.003 0.000 1.475 91 H HN 0.352 nan 8.280 nan 0.000 0.423 92 L N 0.999 122.170 121.223 -0.086 0.000 2.327 92 L HA 0.547 4.991 4.340 0.174 0.000 0.258 92 L C 0.001 176.805 176.870 -0.111 0.000 1.024 92 L CA -0.875 53.898 54.840 -0.112 0.000 0.825 92 L CB 2.421 44.458 42.059 -0.037 0.000 1.386 92 L HN 0.193 nan 8.230 nan 0.000 0.417 93 E N 1.649 121.786 120.200 -0.104 0.000 2.343 93 E HA 0.571 5.026 4.350 0.174 0.000 0.270 93 E C -1.468 175.081 176.600 -0.085 0.000 0.895 93 E CA -0.860 55.511 56.400 -0.049 0.000 0.767 93 E CB 3.293 33.004 29.700 0.017 0.000 1.248 93 E HN 0.235 nan 8.360 nan 0.000 0.440 94 I N 1.519 122.027 120.570 -0.104 0.000 2.474 94 I HA 0.442 4.717 4.170 0.174 0.000 0.294 94 I C 0.212 176.113 176.117 -0.361 0.000 1.005 94 I CA -0.816 60.288 61.300 -0.326 0.000 1.113 94 I CB 0.755 38.427 38.000 -0.547 0.000 1.289 94 I HN 0.719 nan 8.210 nan 0.000 0.436 95 C N 2.250 121.246 119.300 -0.507 0.000 3.239 95 C HA 0.933 5.498 4.460 0.174 0.000 0.317 95 C C 0.261 174.923 174.990 -0.545 0.000 1.310 95 C CA -0.451 58.328 59.018 -0.397 0.000 1.371 95 C CB 1.170 28.820 27.740 -0.149 0.000 1.714 95 C HN 0.937 nan 8.230 nan 0.000 0.473 96 G N -0.325 108.247 108.800 -0.381 0.000 2.583 96 G HA2 0.908 4.972 3.960 0.174 0.000 0.280 96 G HA3 0.908 4.972 3.960 0.174 0.000 0.280 96 G C 0.256 175.017 174.900 -0.231 0.000 1.376 96 G CA -0.138 44.774 45.100 -0.313 0.000 1.043 96 G HN 2.704 nan 8.290 nan 0.000 0.538 97 G N -2.993 105.725 108.800 -0.136 0.000 2.640 97 G HA2 0.421 4.486 3.960 0.174 0.000 0.686 97 G HA3 0.421 4.486 3.960 0.174 0.000 0.686 97 G C 0.741 175.673 174.900 0.052 0.000 1.229 97 G CA 0.088 45.155 45.100 -0.056 0.000 0.796 97 G HN 1.543 nan 8.290 nan 0.000 0.654 98 G N -0.509 108.359 108.800 0.114 0.000 2.421 98 G HA2 0.436 4.500 3.960 0.174 0.000 0.217 98 G HA3 0.436 4.500 3.960 0.174 0.000 0.217 98 G C 0.972 176.046 174.900 0.290 0.000 1.143 98 G CA 2.327 47.544 45.100 0.194 0.000 0.784 98 G HN 2.016 nan 8.290 nan 0.000 0.541 99 T N -3.674 111.027 114.554 0.245 0.000 2.896 99 T HA 0.461 4.915 4.350 0.174 0.000 0.297 99 T C -1.144 173.695 174.700 0.230 0.000 1.108 99 T CA -0.874 61.394 62.100 0.280 0.000 1.004 99 T CB 2.441 71.415 68.868 0.176 0.000 1.159 99 T HN 0.108 nan 8.240 nan 0.000 0.499 100 H N 2.034 121.205 119.070 0.169 0.000 2.610 100 H HA 0.276 4.936 4.556 0.173 0.000 0.336 100 H C -2.011 173.311 175.328 -0.009 0.000 1.087 100 H CA -1.877 54.164 56.048 -0.012 0.000 1.405 100 H CB 1.697 31.411 29.762 -0.080 0.000 1.460 100 H HN 0.335 nan 8.280 nan 0.000 0.538 101 P HA -0.128 nan 4.420 nan 0.000 0.218 101 P C 0.519 177.979 177.300 0.268 0.000 1.149 101 P CA 1.387 64.523 63.100 0.061 0.000 0.817 101 P CB -0.050 31.590 31.700 -0.099 0.000 0.785 102 F N -4.260 115.914 119.950 0.374 0.000 2.798 102 F HA 0.421 5.053 4.527 0.175 0.000 0.328 102 F C 0.329 176.244 175.800 0.191 0.000 1.098 102 F CA -0.795 57.355 58.000 0.250 0.000 1.172 102 F CB -0.923 38.172 39.000 0.158 0.000 1.072 102 F HN -0.374 nan 8.300 nan 0.000 0.555 103 Q N 3.499 123.312 119.800 0.022 0.000 2.263 103 Q HA 0.097 4.542 4.340 0.174 0.000 0.289 103 Q C -0.139 175.898 176.000 0.061 0.000 1.061 103 Q CA 0.767 56.485 55.803 -0.142 0.000 0.927 103 Q CB 0.819 29.352 28.738 -0.342 0.000 1.154 103 Q HN 0.348 nan 8.270 nan 0.000 0.378 104 K N 2.177 122.623 120.400 0.076 0.000 2.098 104 K HA 0.235 4.659 4.320 0.174 0.000 0.258 104 K C 0.123 176.786 176.600 0.105 0.000 0.973 104 K CA -0.665 55.693 56.287 0.118 0.000 0.898 104 K CB 1.126 33.696 32.500 0.116 0.000 1.057 104 K HN 0.547 nan 8.250 nan 0.000 0.447 123 F N 1.584 121.586 119.950 0.088 0.000 2.668 123 F HA 0.307 4.859 4.527 0.042 0.000 0.301 123 F C 1.878 177.715 175.800 0.062 0.000 1.106 123 F CA 0.364 58.426 58.000 0.103 0.000 1.289 123 F CB 0.336 39.471 39.000 0.226 0.000 1.006 123 F HN 0.670 nan 8.300 nan 0.000 0.535 124 G N 1.883 110.791 108.800 0.180 0.000 2.648 124 G HA2 -0.474 3.590 3.960 0.174 0.000 0.357 124 G HA3 -0.474 3.590 3.960 0.174 0.000 0.357 124 G C 1.008 175.993 174.900 0.142 0.000 1.342 124 G CA 1.188 46.385 45.100 0.162 0.000 0.978 124 G HN 0.501 nan 8.290 nan 0.000 0.532 125 Y N 0.467 120.703 120.300 -0.107 0.000 2.483 125 Y HA 0.214 4.870 4.550 0.176 0.000 0.291 125 Y C 2.551 178.322 175.900 -0.214 0.000 1.143 125 Y CA 1.621 59.601 58.100 -0.199 0.000 1.289 125 Y CB -0.813 37.547 38.460 -0.167 0.000 0.983 125 Y HN 0.336 nan 8.280 nan 0.000 0.556 126 L N -0.431 120.402 121.223 -0.650 0.000 2.191 126 L HA -0.160 4.284 4.340 0.174 0.000 0.212 126 L C 2.063 178.726 176.870 -0.344 0.000 1.103 126 L CA 1.137 55.565 54.840 -0.685 0.000 0.769 126 L CB -0.398 41.284 42.059 -0.629 0.000 0.908 126 L HN 0.264 nan 8.230 nan 0.000 0.438 127 I N -0.734 119.732 120.570 -0.173 0.000 3.419 127 I HA -0.090 4.185 4.170 0.174 0.000 0.286 127 I C 1.297 177.214 176.117 -0.333 0.000 1.268 127 I CA 0.755 61.983 61.300 -0.119 0.000 1.414 127 I CB 0.036 38.054 38.000 0.030 0.000 1.074 127 I HN 0.161 nan 8.210 nan 0.000 0.457 128 Q N 1.688 121.119 119.800 -0.615 0.000 3.170 128 Q HA 0.200 4.644 4.340 0.174 0.000 0.346 128 Q C -0.569 174.809 176.000 -1.037 0.000 1.333 128 Q CA 0.012 54.954 55.803 -1.435 0.000 0.958 128 Q CB 0.069 27.880 28.738 -1.545 0.000 1.600 128 Q HN 0.476 nan 8.270 nan 0.000 0.482 129 Q N -0.302 119.174 119.800 -0.539 0.000 2.484 129 Q HA 0.671 5.115 4.340 0.174 0.000 0.285 129 Q C -0.842 175.205 176.000 0.078 0.000 1.097 129 Q CA -1.016 54.680 55.803 -0.178 0.000 0.802 129 Q CB 1.541 30.148 28.738 -0.218 0.000 1.444 129 Q HN 0.375 nan 8.270 nan 0.000 0.429 130 A N 0.922 123.808 122.820 0.109 0.000 2.507 130 A HA 0.171 4.596 4.320 0.174 0.000 0.235 130 A C 0.297 177.883 177.584 0.004 0.000 1.070 130 A CA 0.226 52.335 52.037 0.119 0.000 0.768 130 A CB 0.259 19.317 19.000 0.096 0.000 1.011 130 A HN 0.568 nan 8.150 nan 0.000 0.502 131 T N 0.327 114.866 114.554 -0.025 0.000 2.926 131 T HA 0.426 4.880 4.350 0.174 0.000 0.307 131 T C 0.103 174.576 174.700 -0.378 0.000 1.059 131 T CA 0.355 62.328 62.100 -0.213 0.000 1.122 131 T CB -0.339 68.382 68.868 -0.245 0.000 0.972 131 T HN 1.513 nan 8.240 nan 0.000 0.545 132 V N 2.204 121.800 119.914 -0.531 0.000 3.046 132 V HA 0.857 5.082 4.120 0.174 0.000 0.316 132 V C -1.231 174.400 176.094 -0.771 0.000 1.104 132 V CA -1.245 60.796 62.300 -0.431 0.000 1.006 132 V CB 1.728 33.487 31.823 -0.106 0.000 1.058 132 V HN 0.791 nan 8.190 nan 0.000 0.440 133 F N 0.773 120.760 119.950 0.063 0.000 2.499 133 F HA 0.862 5.497 4.527 0.181 0.000 0.333 133 F C 0.710 176.518 175.800 0.015 0.000 1.138 133 F CA -0.208 57.808 58.000 0.026 0.000 0.945 133 F CB 2.052 41.042 39.000 -0.017 0.000 1.181 133 F HN 0.941 nan 8.300 nan 0.000 0.435 134 G N 1.632 110.488 108.800 0.093 0.000 2.568 134 G HA2 0.586 4.650 3.960 0.174 0.000 0.313 134 G HA3 0.586 4.650 3.960 0.174 0.000 0.313 134 G C -1.997 172.765 174.900 -0.230 0.000 1.227 134 G CA -0.763 44.327 45.100 -0.016 0.000 0.979 134 G HN 0.569 nan 8.290 nan 0.000 0.486 135 Q N -0.463 119.208 119.800 -0.216 0.000 2.333 135 Q HA 0.514 4.958 4.340 0.174 0.000 0.267 135 Q C -1.220 174.636 176.000 -0.241 0.000 1.012 135 Q CA -0.687 54.973 55.803 -0.238 0.000 0.824 135 Q CB 1.102 29.796 28.738 -0.073 0.000 1.290 135 Q HN 0.741 nan 8.270 nan 0.000 0.449 136 H N 1.074 120.184 119.070 0.066 0.000 2.524 136 H HA 0.647 5.310 4.556 0.179 0.000 0.353 136 H C -1.067 174.288 175.328 0.043 0.000 1.136 136 H CA -1.123 54.937 56.048 0.018 0.000 1.193 136 H CB 2.177 31.954 29.762 0.025 0.000 1.558 136 H HN 0.328 nan 8.280 nan 0.000 0.515 137 V N 3.447 123.397 119.914 0.061 0.000 2.531 137 V HA 0.167 4.391 4.120 0.174 0.000 0.301 137 V C -0.511 175.554 176.094 -0.048 0.000 1.034 137 V CA -0.780 61.562 62.300 0.070 0.000 0.865 137 V CB 1.422 33.249 31.823 0.007 0.000 0.995 137 V HN 0.852 nan 8.190 nan 0.000 0.424 138 H N 3.275 122.371 119.070 0.043 0.000 2.476 138 H HA 0.621 5.280 4.556 0.172 0.000 0.328 138 H C -1.043 174.318 175.328 0.056 0.000 1.073 138 H CA -0.568 55.503 56.048 0.037 0.000 1.229 138 H CB 2.387 32.141 29.762 -0.013 0.000 1.432 138 H HN 0.388 nan 8.280 nan 0.000 0.477 139 V N 2.476 122.492 119.914 0.170 0.000 2.448 139 V HA 0.314 4.538 4.120 0.174 0.000 0.295 139 V C 0.862 177.046 176.094 0.150 0.000 1.025 139 V CA -0.953 61.448 62.300 0.168 0.000 0.859 139 V CB 1.734 33.669 31.823 0.187 0.000 0.988 139 V HN 0.951 nan 8.190 nan 0.000 0.431 140 G N 2.380 111.249 108.800 0.115 0.000 2.483 140 G HA2 0.411 4.475 3.960 0.174 0.000 0.248 140 G HA3 0.411 4.475 3.960 0.174 0.000 0.248 140 G C -0.392 174.495 174.900 -0.021 0.000 1.248 140 G CA 0.006 45.146 45.100 0.066 0.000 0.838 140 G HN 0.792 nan 8.290 nan 0.000 0.566 141 C N 0.268 119.590 119.300 0.037 0.000 2.889 141 C HA 0.664 5.228 4.460 0.174 0.000 0.307 141 C C 1.431 176.409 174.990 -0.021 0.000 1.251 141 C CA 0.212 59.201 59.018 -0.048 0.000 1.593 141 C CB 1.723 29.449 27.740 -0.023 0.000 2.104 141 C HN 0.933 nan 8.230 nan 0.000 0.476 142 A N 0.998 123.728 122.820 -0.149 0.000 2.081 142 A HA 0.417 4.841 4.320 0.174 0.000 0.214 142 A C 0.779 178.290 177.584 -0.122 0.000 1.158 142 A CA 1.124 53.080 52.037 -0.136 0.000 0.724 142 A CB -0.135 18.761 19.000 -0.173 0.000 0.826 142 A HN 1.299 nan 8.150 nan 0.000 0.463 143 S N -4.241 111.294 115.700 -0.275 0.000 2.611 143 S HA 0.520 5.094 4.470 0.174 0.000 0.268 143 S C 0.960 174.867 174.600 -1.155 0.000 1.156 143 S CA 0.063 57.993 58.200 -0.451 0.000 0.817 143 S CB 0.738 63.763 63.200 -0.290 0.000 1.122 143 S HN 0.648 nan 8.310 nan 0.000 0.466 144 G N 0.572 108.629 108.800 -1.239 0.000 2.418 144 G HA2 -0.099 3.965 3.960 0.174 0.000 0.217 144 G HA3 -0.099 3.965 3.960 0.174 0.000 0.217 144 G C 0.673 175.251 174.900 -0.536 0.000 1.158 144 G CA 1.118 45.314 45.100 -1.507 0.000 0.771 144 G HN 0.746 nan 8.290 nan 0.000 0.545 145 D N 0.745 120.992 120.400 -0.255 0.000 2.219 145 D HA -0.047 4.697 4.640 0.174 0.000 0.205 145 D C 1.900 178.136 176.300 -0.106 0.000 0.970 145 D CA 0.788 54.745 54.000 -0.072 0.000 0.851 145 D CB -0.135 40.651 40.800 -0.023 0.000 0.943 145 D HN 0.171 nan 8.370 nan 0.000 0.488 146 D N 0.153 120.410 120.400 -0.238 0.000 2.149 146 D HA -0.005 4.739 4.640 0.174 0.000 0.201 146 D C 2.039 178.250 176.300 -0.149 0.000 0.972 146 D CA 1.015 54.919 54.000 -0.160 0.000 0.835 146 D CB -0.261 40.408 40.800 -0.218 0.000 0.966 146 D HN 0.101 nan 8.370 nan 0.000 0.476 147 A N 1.124 123.712 122.820 -0.388 0.000 1.883 147 A HA -0.165 4.259 4.320 0.174 0.000 0.217 147 A C 2.086 179.572 177.584 -0.164 0.000 1.186 147 A CA 0.985 52.839 52.037 -0.305 0.000 0.624 147 A CB -0.557 18.081 19.000 -0.603 0.000 0.822 147 A HN 0.123 nan 8.150 nan 0.000 0.444 148 I N -1.723 118.752 120.570 -0.159 0.000 2.226 148 I HA -0.212 4.062 4.170 0.174 0.000 0.245 148 I C 2.359 178.336 176.117 -0.233 0.000 1.100 148 I CA 1.408 62.566 61.300 -0.237 0.000 1.374 148 I CB -1.597 36.311 38.000 -0.154 0.000 1.057 148 I HN 0.541 nan 8.210 nan 0.000 0.413 149 Y N 1.330 121.580 120.300 -0.083 0.000 2.200 149 Y HA -0.241 4.413 4.550 0.174 0.000 0.290 149 Y C 2.525 178.473 175.900 0.080 0.000 1.137 149 Y CA 1.429 59.593 58.100 0.106 0.000 1.163 149 Y CB -0.234 38.323 38.460 0.162 0.000 0.988 149 Y HN 0.064 nan 8.280 nan 0.000 0.518 150 L N 0.090 121.432 121.223 0.198 0.000 2.046 150 L HA -0.185 4.259 4.340 0.174 0.000 0.208 150 L C 2.278 179.187 176.870 0.066 0.000 1.077 150 L CA 1.685 56.634 54.840 0.182 0.000 0.747 150 L CB -1.018 41.136 42.059 0.160 0.000 0.896 150 L HN 0.449 nan 8.230 nan 0.000 0.432 151 L N -1.534 119.647 121.223 -0.069 0.000 2.017 151 L HA -0.233 4.211 4.340 0.174 0.000 0.208 151 L C 2.587 179.401 176.870 -0.094 0.000 1.073 151 L CA 1.327 56.109 54.840 -0.096 0.000 0.745 151 L CB -0.563 41.356 42.059 -0.233 0.000 0.894 151 L HN 0.379 nan 8.230 nan 0.000 0.432 152 H N -0.496 118.413 119.070 -0.267 0.000 2.387 152 H HA -0.060 4.600 4.556 0.173 0.000 0.299 152 H C 2.109 177.180 175.328 -0.429 0.000 1.090 152 H CA 1.145 56.936 56.048 -0.430 0.000 1.332 152 H CB -0.693 28.478 29.762 -0.985 0.000 1.386 152 H HN 0.494 nan 8.280 nan 0.000 0.516 153 G N 0.438 109.119 108.800 -0.197 0.000 2.408 153 G HA2 -0.146 3.918 3.960 0.174 0.000 0.217 153 G HA3 -0.146 3.918 3.960 0.174 0.000 0.217 153 G C 1.886 176.923 174.900 0.228 0.000 1.150 153 G CA 0.377 45.564 45.100 0.146 0.000 0.776 153 G HN 0.296 nan 8.290 nan 0.000 0.542 154 L N 0.640 122.021 121.223 0.262 0.000 2.156 154 L HA -0.007 4.438 4.340 0.174 0.000 0.208 154 L C 3.081 180.093 176.870 0.237 0.000 1.095 154 L CA 0.679 55.773 54.840 0.422 0.000 0.770 154 L CB -0.270 42.064 42.059 0.458 0.000 0.914 154 L HN 0.143 nan 8.230 nan 0.000 0.439 155 S N 0.057 115.831 115.700 0.123 0.000 2.402 155 S HA -0.191 4.383 4.470 0.174 0.000 0.233 155 S C 1.960 176.492 174.600 -0.113 0.000 1.030 155 S CA 1.257 59.527 58.200 0.116 0.000 1.003 155 S CB -0.238 62.984 63.200 0.038 0.000 0.813 155 S HN 0.412 nan 8.310 nan 0.000 0.477 156 R N -0.207 120.051 120.500 -0.402 0.000 2.189 156 R HA 0.002 4.446 4.340 0.174 0.000 0.223 156 R C 0.585 176.352 176.300 -0.888 0.000 1.092 156 R CA 0.987 56.630 56.100 -0.761 0.000 0.989 156 R CB -0.208 29.375 30.300 -1.195 0.000 0.876 156 R HN 0.408 nan 8.270 nan 0.000 0.457 157 F N -1.435 118.357 119.950 -0.264 0.000 2.654 157 F HA 0.176 4.807 4.527 0.174 0.000 0.303 157 F C 1.598 176.919 175.800 -0.799 0.000 1.099 157 F CA -0.565 57.099 58.000 -0.559 0.000 1.270 157 F CB 0.162 38.653 39.000 -0.849 0.000 1.024 157 F HN -0.282 nan 8.300 nan 0.000 0.548 158 V N 1.962 121.687 119.914 -0.314 0.000 2.332 158 V HA -0.214 4.010 4.120 0.174 0.000 0.248 158 V C -0.295 175.758 176.094 -0.068 0.000 1.055 158 V CA 2.226 64.463 62.300 -0.105 0.000 1.038 158 V CB -1.047 30.812 31.823 0.060 0.000 0.651 158 V HN 0.169 nan 8.190 nan 0.000 0.450 159 P HA -0.134 nan 4.420 nan 0.000 0.215 159 P C 1.179 178.425 177.300 -0.090 0.000 1.153 159 P CA 1.566 64.587 63.100 -0.132 0.000 0.853 159 P CB -0.102 31.455 31.700 -0.237 0.000 0.788 160 H N -2.013 116.999 119.070 -0.097 0.000 2.353 160 H HA -0.066 4.594 4.556 0.173 0.000 0.300 160 H C 1.601 177.003 175.328 0.123 0.000 1.090 160 H CA 1.197 57.238 56.048 -0.011 0.000 1.327 160 H CB -1.302 28.447 29.762 -0.022 0.000 1.383 160 H HN 0.109 nan 8.280 nan 0.000 0.508 161 F N 0.069 120.174 119.950 0.259 0.000 2.234 161 F HA -0.042 4.588 4.527 0.171 0.000 0.299 161 F C 2.239 178.116 175.800 0.128 0.000 1.087 161 F CA 0.468 58.571 58.000 0.172 0.000 1.340 161 F CB -0.855 38.244 39.000 0.166 0.000 1.031 161 F HN 0.151 nan 8.300 nan 0.000 0.500 162 I N -0.319 120.413 120.570 0.270 0.000 2.286 162 I HA -0.209 4.065 4.170 0.174 0.000 0.245 162 I C 2.594 178.789 176.117 0.131 0.000 1.104 162 I CA 1.078 62.482 61.300 0.172 0.000 1.397 162 I CB -0.647 37.416 38.000 0.106 0.000 1.072 162 I HN 0.061 nan 8.210 nan 0.000 0.417 163 A N 0.872 123.753 122.820 0.102 0.000 1.902 163 A HA -0.137 4.287 4.320 0.174 0.000 0.217 163 A C 2.258 179.906 177.584 0.107 0.000 1.181 163 A CA 1.320 53.400 52.037 0.072 0.000 0.623 163 A CB -0.826 18.191 19.000 0.028 0.000 0.818 163 A HN 0.373 nan 8.150 nan 0.000 0.443 164 L N 0.330 121.652 121.223 0.164 0.000 2.201 164 L HA -0.124 4.320 4.340 0.174 0.000 0.212 164 L C 2.396 179.430 176.870 0.274 0.000 1.105 164 L CA 1.481 56.443 54.840 0.203 0.000 0.775 164 L CB -0.177 42.027 42.059 0.241 0.000 0.913 164 L HN 0.582 nan 8.230 nan 0.000 0.440 165 S N -1.229 114.613 115.700 0.236 0.000 2.539 165 S HA 0.314 4.889 4.470 0.174 0.000 0.221 165 S C 0.955 175.646 174.600 0.152 0.000 0.987 165 S CA -0.126 58.220 58.200 0.243 0.000 0.929 165 S CB 0.057 63.358 63.200 0.169 0.000 0.832 165 S HN 0.157 nan 8.310 nan 0.000 0.492 166 A N 1.479 124.368 122.820 0.114 0.000 2.563 166 A HA 0.535 4.959 4.320 0.174 0.000 0.256 166 A C 0.761 178.379 177.584 0.056 0.000 1.056 166 A CA 0.485 52.568 52.037 0.077 0.000 0.775 166 A CB -0.549 18.482 19.000 0.051 0.000 0.973 166 A HN 1.294 nan 8.150 nan 0.000 0.516 167 A N 2.822 125.678 122.820 0.059 0.000 3.339 167 A HA 0.546 4.971 4.320 0.174 0.000 0.219 167 A C 0.205 177.826 177.584 0.061 0.000 0.974 167 A CA 0.365 52.426 52.037 0.040 0.000 1.050 167 A CB -0.343 18.671 19.000 0.022 0.000 1.271 167 A HN 2.023 nan 8.150 nan 0.000 0.565 168 S N -0.464 115.273 115.700 0.062 0.000 2.630 168 S HA 0.323 4.897 4.470 0.174 0.000 0.173 168 S C -2.163 172.457 174.600 0.032 0.000 1.048 168 S CA -0.230 58.015 58.200 0.074 0.000 1.172 168 S CB 0.768 64.022 63.200 0.090 0.000 1.638 168 S HN 0.197 nan 8.310 nan 0.000 0.429 169 P HA 0.093 nan 4.420 nan 0.000 0.224 169 P C -0.012 177.107 177.300 -0.302 0.000 1.157 169 P CA 0.658 63.647 63.100 -0.185 0.000 0.799 169 P CB 0.039 31.550 31.700 -0.314 0.000 0.809 173 G N 0.082 109.041 108.800 0.265 0.000 2.195 173 G HA2 -0.255 3.809 3.960 0.174 0.000 0.246 173 G HA3 -0.255 3.809 3.960 0.174 0.000 0.246 173 G C 0.262 175.290 174.900 0.213 0.000 0.984 173 G CA 0.465 45.692 45.100 0.212 0.000 0.633 173 G HN 0.275 nan 8.290 nan 0.000 0.525 174 T N 0.961 115.666 114.554 0.252 0.000 2.856 174 T HA 0.493 4.947 4.350 0.174 0.000 0.283 174 T C -0.847 174.019 174.700 0.277 0.000 1.008 174 T CA -0.326 61.917 62.100 0.240 0.000 0.997 174 T CB 1.965 70.919 68.868 0.143 0.000 0.992 174 T HN 0.187 nan 8.240 nan 0.000 0.454 175 D N 2.219 122.755 120.400 0.226 0.000 2.346 175 D HA 0.039 4.784 4.640 0.174 0.000 0.260 175 D C 1.521 177.824 176.300 0.004 0.000 1.252 175 D CA 0.028 54.022 54.000 -0.010 0.000 0.895 175 D CB 1.035 41.835 40.800 -0.000 0.000 1.097 175 D HN 0.647 nan 8.370 nan 0.000 0.489 176 T N 1.411 115.953 114.554 -0.019 0.000 3.072 176 T HA -0.053 4.402 4.350 0.174 0.000 0.266 176 T C 1.294 176.094 174.700 0.168 0.000 1.127 176 T CA 0.388 62.525 62.100 0.060 0.000 1.107 176 T CB 0.065 68.931 68.868 -0.004 0.000 0.910 176 T HN 0.700 nan 8.240 nan 0.000 0.513 177 R N -1.554 118.974 120.500 0.048 0.000 3.590 177 R HA -0.145 4.299 4.340 0.174 0.000 0.463 177 R C -0.400 175.853 176.300 -0.079 0.000 0.657 177 R CA 1.116 57.207 56.100 -0.014 0.000 1.512 177 R CB -2.413 27.879 30.300 -0.014 0.000 2.154 177 R HN 0.486 nan 8.270 nan 0.000 0.409 178 F N 0.539 120.363 119.950 -0.210 0.000 2.450 178 F HA 0.225 4.858 4.527 0.175 0.000 0.339 178 F C 1.879 177.561 175.800 -0.197 0.000 1.146 178 F CA 0.312 58.163 58.000 -0.249 0.000 1.267 178 F CB 0.658 39.529 39.000 -0.214 0.000 1.178 178 F HN 0.073 nan 8.300 nan 0.000 0.585 179 A N 1.303 124.095 122.820 -0.046 0.000 1.935 179 A HA 0.015 4.440 4.320 0.174 0.000 0.214 179 A C 0.851 178.453 177.584 0.030 0.000 1.178 179 A CA 1.018 53.039 52.037 -0.027 0.000 0.640 179 A CB -0.158 18.818 19.000 -0.040 0.000 0.825 179 A HN 0.461 nan 8.150 nan 0.000 0.447 180 S N -0.776 114.968 115.700 0.074 0.000 2.789 180 S HA 0.404 4.978 4.470 0.174 0.000 0.286 180 S C 0.644 175.307 174.600 0.105 0.000 1.153 180 S CA 0.092 58.343 58.200 0.085 0.000 1.084 180 S CB 1.140 64.389 63.200 0.083 0.000 1.036 180 S HN 0.546 nan 8.310 nan 0.000 0.484 181 S N 4.735 120.450 115.700 0.025 0.000 2.492 181 S HA 0.057 4.631 4.470 0.174 0.000 0.218 181 S C 1.811 176.355 174.600 -0.092 0.000 1.016 181 S CA -0.040 58.067 58.200 -0.154 0.000 0.916 181 S CB -0.305 62.767 63.200 -0.214 0.000 0.791 181 S HN 0.758 nan 8.310 nan 0.000 0.513 182 R N 2.528 123.036 120.500 0.013 0.000 2.134 182 R HA -0.097 4.348 4.340 0.174 0.000 0.248 182 R C -1.109 175.267 176.300 0.126 0.000 1.143 182 R CA 2.211 58.349 56.100 0.063 0.000 0.957 182 R CB -1.620 28.760 30.300 0.134 0.000 0.867 182 R HN 0.354 nan 8.270 nan 0.000 0.441 183 P HA -0.075 nan 4.420 nan 0.000 0.221 183 P C 0.122 177.553 177.300 0.219 0.000 1.145 183 P CA 1.106 64.372 63.100 0.276 0.000 0.795 183 P CB -0.136 31.682 31.700 0.198 0.000 0.775 184 N N -0.740 117.983 118.700 0.038 0.000 2.381 184 N HA -0.082 4.763 4.740 0.174 0.000 0.182 184 N C 1.425 176.888 175.510 -0.078 0.000 1.025 184 N CA 0.756 53.787 53.050 -0.031 0.000 0.888 184 N CB -0.585 37.791 38.487 -0.185 0.000 0.965 184 N HN 0.167 nan 8.380 nan 0.000 0.438 185 I N 0.053 120.522 120.570 -0.168 0.000 2.567 185 I HA -0.155 4.120 4.170 0.174 0.000 0.257 185 I C 0.921 176.793 176.117 -0.408 0.000 1.184 185 I CA 0.977 62.048 61.300 -0.381 0.000 1.451 185 I CB -0.251 37.396 38.000 -0.587 0.000 1.089 185 I HN -0.012 nan 8.210 nan 0.000 0.441 186 F N -1.077 118.914 119.950 0.067 0.000 2.695 186 F HA 0.095 4.717 4.527 0.158 0.000 0.303 186 F C 2.429 178.320 175.800 0.151 0.000 1.091 186 F CA 0.440 58.577 58.000 0.228 0.000 1.300 186 F CB -0.845 38.257 39.000 0.170 0.000 1.071 186 F HN -0.001 nan 8.300 nan 0.000 0.578 187 S N 0.529 116.331 115.700 0.170 0.000 2.462 187 S HA -0.196 4.378 4.470 0.174 0.000 0.243 187 S C 1.988 176.591 174.600 0.004 0.000 1.003 187 S CA 1.035 59.297 58.200 0.102 0.000 0.970 187 S CB -0.500 62.736 63.200 0.061 0.000 0.762 187 S HN 0.292 nan 8.310 nan 0.000 0.510 188 A N 0.071 122.784 122.820 -0.177 0.000 2.147 188 A HA 0.461 4.885 4.320 0.174 0.000 0.211 188 A C 0.354 177.795 177.584 -0.238 0.000 1.160 188 A CA -0.377 51.504 52.037 -0.259 0.000 0.781 188 A CB -0.396 18.347 19.000 -0.428 0.000 0.842 188 A HN 0.443 nan 8.150 nan 0.000 0.475 189 F N 0.212 120.185 119.950 0.038 0.000 2.484 189 F HA 0.285 4.930 4.527 0.196 0.000 0.360 189 F C -1.142 174.722 175.800 0.107 0.000 1.101 189 F CA -1.668 56.367 58.000 0.059 0.000 1.251 189 F CB 0.237 39.225 39.000 -0.020 0.000 1.132 189 F HN 0.008 nan 8.300 nan 0.000 0.570 190 P HA -0.199 nan 4.420 nan 0.000 0.216 190 P C 0.817 178.266 177.300 0.248 0.000 1.150 190 P CA 1.596 64.838 63.100 0.237 0.000 0.843 190 P CB 0.049 31.885 31.700 0.228 0.000 0.787 191 D N -2.538 118.025 120.400 0.271 0.000 2.339 191 D HA -0.047 4.698 4.640 0.174 0.000 0.217 191 D C 0.396 176.895 176.300 0.331 0.000 1.050 191 D CA -0.138 54.029 54.000 0.278 0.000 0.856 191 D CB -1.163 39.717 40.800 0.135 0.000 0.922 191 D HN 0.188 nan 8.370 nan 0.000 0.518 192 N N 0.516 119.398 118.700 0.302 0.000 2.479 192 N HA 0.263 5.108 4.740 0.174 0.000 0.257 192 N C 0.822 176.501 175.510 0.282 0.000 1.232 192 N CA 1.369 54.590 53.050 0.286 0.000 0.920 192 N CB 0.685 39.344 38.487 0.286 0.000 1.105 192 N HN 0.304 nan 8.380 nan 0.000 0.444 193 G N 2.421 111.387 108.800 0.277 0.000 2.482 193 G HA2 -0.197 3.868 3.960 0.174 0.000 0.214 193 G HA3 -0.197 3.868 3.960 0.174 0.000 0.214 193 G C -2.897 172.121 174.900 0.197 0.000 1.271 193 G CA -0.445 44.814 45.100 0.266 0.000 0.944 193 G HN 0.554 nan 8.290 nan 0.000 0.568 197 W N 3.978 125.049 121.300 -0.382 0.000 2.193 197 W HA 0.473 5.237 4.660 0.173 0.000 0.338 197 W C -1.125 175.316 176.519 -0.130 0.000 1.310 197 W CA 0.284 57.449 57.345 -0.299 0.000 1.243 197 W CB 0.565 29.835 29.460 -0.316 0.000 1.165 197 W HN 0.341 nan 8.180 nan 0.000 0.566 198 V N 2.687 121.952 119.914 -1.081 0.000 3.048 198 V HA 0.373 4.598 4.120 0.174 0.000 0.303 198 V C 0.373 175.798 176.094 -1.115 0.000 1.214 198 V CA -0.202 61.627 62.300 -0.784 0.000 0.984 198 V CB 1.214 32.844 31.823 -0.321 0.000 1.054 198 V HN 0.637 nan 8.190 nan 0.000 0.430 199 S N 1.073 116.420 115.700 -0.588 0.000 2.486 199 S HA 0.236 4.810 4.470 0.174 0.000 0.220 199 S C 0.501 175.053 174.600 -0.079 0.000 1.011 199 S CA 0.640 58.662 58.200 -0.297 0.000 0.921 199 S CB -0.565 62.707 63.200 0.119 0.000 0.785 199 S HN 1.444 nan 8.310 nan 0.000 0.517 200 N N -1.404 117.258 118.700 -0.064 0.000 3.039 200 N HA 0.193 5.038 4.740 0.174 0.000 0.257 200 N C -0.182 175.373 175.510 0.076 0.000 1.497 200 N CA -0.993 52.078 53.050 0.036 0.000 0.861 200 N CB -0.346 38.185 38.487 0.074 0.000 1.479 200 N HN 0.081 nan 8.380 nan 0.000 0.547 201 W N 0.047 121.325 121.300 -0.037 0.000 2.374 201 W HA -0.117 4.648 4.660 0.175 0.000 0.288 201 W C 1.332 177.908 176.519 0.094 0.000 1.218 201 W CA 1.755 59.113 57.345 0.022 0.000 1.245 201 W CB 0.220 29.658 29.460 -0.037 0.000 1.126 201 W HN 0.801 nan 8.180 nan 0.000 0.545 202 Q N 0.254 120.095 119.800 0.069 0.000 2.079 202 Q HA -0.249 4.195 4.340 0.174 0.000 0.200 202 Q C 2.388 178.325 176.000 -0.105 0.000 0.974 202 Q CA 1.880 57.675 55.803 -0.014 0.000 0.840 202 Q CB -0.325 28.441 28.738 0.046 0.000 0.898 202 Q HN 0.335 nan 8.270 nan 0.000 0.430 203 Q N -0.801 118.953 119.800 -0.077 0.000 2.167 203 Q HA -0.167 4.278 4.340 0.174 0.000 0.202 203 Q C 1.779 177.672 176.000 -0.179 0.000 0.970 203 Q CA 1.180 56.921 55.803 -0.104 0.000 0.855 203 Q CB -0.102 28.589 28.738 -0.078 0.000 0.911 203 Q HN 0.416 nan 8.270 nan 0.000 0.438 204 F N 1.846 121.571 119.950 -0.375 0.000 2.186 204 F HA -0.149 4.478 4.527 0.168 0.000 0.299 204 F C 1.809 177.344 175.800 -0.442 0.000 1.090 204 F CA 1.265 58.983 58.000 -0.469 0.000 1.307 204 F CB 0.199 38.763 39.000 -0.727 0.000 1.019 204 F HN 0.009 nan 8.300 nan 0.000 0.489 205 E N 0.404 120.221 120.200 -0.638 0.000 2.110 205 E HA -0.193 4.261 4.350 0.174 0.000 0.193 205 E C 2.376 178.776 176.600 -0.334 0.000 0.988 205 E CA 0.948 57.055 56.400 -0.487 0.000 0.804 205 E CB -0.387 29.144 29.700 -0.282 0.000 0.745 205 E HN 0.527 nan 8.360 nan 0.000 0.458 206 A N 1.388 124.043 122.820 -0.275 0.000 1.898 206 A HA -0.149 4.275 4.320 0.174 0.000 0.216 206 A C 2.189 179.616 177.584 -0.262 0.000 1.181 206 A CA 0.963 52.875 52.037 -0.208 0.000 0.620 206 A CB -0.496 18.424 19.000 -0.135 0.000 0.819 206 A HN 0.227 nan 8.150 nan 0.000 0.442 207 L N -1.421 119.619 121.223 -0.305 0.000 2.017 207 L HA -0.085 4.360 4.340 0.174 0.000 0.208 207 L C 2.222 178.897 176.870 -0.326 0.000 1.073 207 L CA 2.406 57.079 54.840 -0.279 0.000 0.745 207 L CB -0.730 41.171 42.059 -0.263 0.000 0.894 207 L HN 0.427 nan 8.230 nan 0.000 0.432 208 F N 0.279 119.862 119.950 -0.612 0.000 2.171 208 F HA -0.215 4.406 4.527 0.156 0.000 0.300 208 F C 2.700 178.270 175.800 -0.382 0.000 1.090 208 F CA 1.803 59.503 58.000 -0.499 0.000 1.293 208 F CB -0.194 38.409 39.000 -0.662 0.000 1.013 208 F HN 0.109 nan 8.300 nan 0.000 0.486 209 R N -0.323 119.879 120.500 -0.496 0.000 2.081 209 R HA -0.181 4.263 4.340 0.174 0.000 0.235 209 R C 2.252 177.990 176.300 -0.936 0.000 1.131 209 R CA 2.110 57.859 56.100 -0.585 0.000 0.960 209 R CB -1.011 29.082 30.300 -0.345 0.000 0.856 209 R HN 0.437 nan 8.270 nan 0.000 0.436 210 C N 0.614 119.469 119.300 -0.741 0.000 2.453 210 C HA -0.022 4.542 4.460 0.174 0.000 0.277 210 C C 2.609 177.244 174.990 -0.593 0.000 1.262 210 C CA 0.448 59.004 59.018 -0.771 0.000 1.718 210 C CB -0.938 26.632 27.740 -0.284 0.000 2.031 210 C HN 0.524 nan 8.230 nan 0.000 0.480 211 L N 0.767 121.728 121.223 -0.438 0.000 2.127 211 L HA -0.153 4.291 4.340 0.174 0.000 0.211 211 L C 2.498 179.146 176.870 -0.368 0.000 1.089 211 L CA 1.348 56.013 54.840 -0.292 0.000 0.757 211 L CB -0.691 41.262 42.059 -0.178 0.000 0.899 211 L HN 0.321 nan 8.230 nan 0.000 0.434 212 S N -1.353 113.956 115.700 -0.653 0.000 2.500 212 S HA -0.133 4.441 4.470 0.174 0.000 0.239 212 S C 1.676 176.161 174.600 -0.192 0.000 0.989 212 S CA 0.552 58.437 58.200 -0.525 0.000 0.951 212 S CB -0.254 62.512 63.200 -0.723 0.000 0.759 212 S HN 0.341 nan 8.310 nan 0.000 0.523 213 Y N 2.552 122.746 120.300 -0.176 0.000 2.274 213 Y HA -0.044 4.608 4.550 0.171 0.000 0.290 213 Y C 2.048 177.902 175.900 -0.076 0.000 1.145 213 Y CA 0.209 58.245 58.100 -0.107 0.000 1.203 213 Y CB -1.584 36.824 38.460 -0.087 0.000 0.984 213 Y HN 0.273 nan 8.280 nan 0.000 0.533 214 T N -1.082 113.525 114.554 0.087 0.000 2.860 214 T HA 0.299 4.753 4.350 0.174 0.000 0.299 214 T C 0.714 175.430 174.700 0.026 0.000 1.045 214 T CA -0.269 61.860 62.100 0.048 0.000 1.071 214 T CB 1.250 70.140 68.868 0.038 0.000 0.985 214 T HN 0.271 nan 8.240 nan 0.000 0.537 218 D N 3.069 123.491 120.400 0.037 0.000 2.482 218 D HA 0.168 4.912 4.640 0.174 0.000 0.251 218 D C 0.530 176.961 176.300 0.217 0.000 1.073 218 D CA 0.960 55.004 54.000 0.074 0.000 0.892 218 D CB 1.000 41.835 40.800 0.058 0.000 1.202 218 D HN 0.572 nan 8.370 nan 0.000 0.496 219 S N -1.326 114.510 115.700 0.227 0.000 2.685 219 S HA 0.394 4.969 4.470 0.174 0.000 0.282 219 S C 1.023 175.726 174.600 0.171 0.000 1.159 219 S CA -0.743 57.607 58.200 0.250 0.000 0.833 219 S CB 0.568 63.806 63.200 0.064 0.000 1.151 219 S HN 0.005 nan 8.310 nan 0.000 0.485 220 I N 0.355 120.899 120.570 -0.043 0.000 2.394 220 I HA -0.095 4.179 4.170 0.174 0.000 0.251 220 I C 2.337 178.332 176.117 -0.204 0.000 1.136 220 I CA 0.984 62.215 61.300 -0.116 0.000 1.425 220 I CB -0.430 37.520 38.000 -0.084 0.000 1.079 220 I HN 0.597 nan 8.210 nan 0.000 0.425 221 K N 1.136 121.438 120.400 -0.164 0.000 2.160 221 K HA -0.193 4.231 4.320 0.174 0.000 0.206 221 K C 1.459 177.842 176.600 -0.362 0.000 1.047 221 K CA 1.342 57.496 56.287 -0.221 0.000 0.930 221 K CB -0.266 32.153 32.500 -0.135 0.000 0.720 221 K HN 0.287 nan 8.250 nan 0.000 0.450 222 D N -0.317 119.925 120.400 -0.262 0.000 2.348 222 D HA -0.051 4.694 4.640 0.174 0.000 0.216 222 D C -0.119 175.906 176.300 -0.459 0.000 0.970 222 D CA 0.555 54.408 54.000 -0.245 0.000 0.889 222 D CB 0.185 40.953 40.800 -0.054 0.000 0.912 222 D HN 0.175 nan 8.370 nan 0.000 0.524 223 L N 1.606 122.445 121.223 -0.640 0.000 2.288 223 L HA 0.197 4.641 4.340 0.174 0.000 0.283 223 L C -0.188 176.107 176.870 -0.958 0.000 1.072 223 L CA -0.508 53.810 54.840 -0.870 0.000 0.862 223 L CB 0.492 41.735 42.059 -1.360 0.000 1.245 223 L HN -0.163 nan 8.230 nan 0.000 0.432 224 H N 1.678 120.485 119.070 -0.438 0.000 3.001 224 H HA 0.080 4.682 4.556 0.078 0.000 0.248 224 H C -0.297 174.967 175.328 -0.106 0.000 1.663 224 H CA -0.424 55.450 56.048 -0.289 0.000 1.258 224 H CB -0.426 29.160 29.762 -0.294 0.000 1.547 224 H HN 0.419 nan 8.280 nan 0.000 0.557 225 W N 0.497 121.800 121.300 0.006 0.000 2.093 225 W HA 0.014 4.816 4.660 0.237 0.000 0.352 225 W C 1.119 177.656 176.519 0.029 0.000 1.294 225 W CA -0.676 56.689 57.345 0.032 0.000 1.290 225 W CB 0.487 29.966 29.460 0.031 0.000 1.149 225 W HN 0.328 nan 8.180 nan 0.000 0.606 226 D N 0.447 121.045 120.400 0.329 0.000 2.144 226 D HA -0.077 4.667 4.640 0.174 0.000 0.199 226 D C 0.583 177.023 176.300 0.233 0.000 0.984 226 D CA 1.650 55.807 54.000 0.262 0.000 0.834 226 D CB 0.261 41.270 40.800 0.349 0.000 0.955 226 D HN -0.120 nan 8.370 nan 0.000 0.465 227 I N 0.500 121.220 120.570 0.250 0.000 2.569 227 I HA 0.334 4.608 4.170 0.174 0.000 0.290 227 I C -0.116 176.137 176.117 0.226 0.000 1.088 227 I CA -0.767 60.650 61.300 0.195 0.000 1.047 227 I CB 2.137 40.251 38.000 0.189 0.000 1.237 227 I HN -0.078 nan 8.210 nan 0.000 0.421 228 R N 6.085 126.694 120.500 0.180 0.000 2.698 228 R HA 0.788 5.232 4.340 0.174 0.000 0.275 228 R C -3.285 173.095 176.300 0.132 0.000 1.001 228 R CA -1.549 54.702 56.100 0.250 0.000 0.896 228 R CB 2.886 33.350 30.300 0.272 0.000 1.218 228 R HN 0.221 nan 8.270 nan 0.000 0.462 229 P HA 0.161 nan 4.420 nan 0.000 0.282 229 P C -1.039 176.388 177.300 0.211 0.000 1.259 229 P CA -0.602 62.583 63.100 0.143 0.000 0.826 229 P CB 1.822 33.573 31.700 0.085 0.000 1.064 230 S N 1.345 117.192 115.700 0.245 0.000 2.756 230 S HA 0.415 4.989 4.470 0.174 0.000 0.303 230 S C -1.879 172.697 174.600 -0.040 0.000 1.135 230 S CA -1.866 56.472 58.200 0.231 0.000 1.066 230 S CB 1.157 64.542 63.200 0.309 0.000 1.008 230 S HN 0.271 nan 8.310 nan 0.000 0.482 231 P HA 0.002 nan 4.420 nan 0.000 0.224 231 P C 0.537 177.488 177.300 -0.582 0.000 1.157 231 P CA 0.906 63.671 63.100 -0.557 0.000 0.799 231 P CB 0.037 31.669 31.700 -0.114 0.000 0.809 232 H N -0.905 117.958 119.070 -0.345 0.000 2.389 232 H HA 0.023 4.683 4.556 0.172 0.000 0.299 232 H C 1.320 176.233 175.328 -0.692 0.000 1.081 232 H CA 1.262 57.004 56.048 -0.510 0.000 1.345 232 H CB -1.136 28.262 29.762 -0.608 0.000 1.393 232 H HN 0.145 nan 8.280 nan 0.000 0.520 233 F N -0.646 119.231 119.950 -0.122 0.000 2.731 233 F HA 0.316 4.944 4.527 0.168 0.000 0.298 233 F C 1.503 177.233 175.800 -0.117 0.000 1.106 233 F CA 0.488 58.393 58.000 -0.158 0.000 1.329 233 F CB 0.330 39.280 39.000 -0.083 0.000 1.100 233 F HN 0.282 nan 8.300 nan 0.000 0.592 234 G N 2.041 110.701 108.800 -0.234 0.000 2.298 234 G HA2 -0.176 3.889 3.960 0.174 0.000 0.287 234 G HA3 -0.176 3.889 3.960 0.174 0.000 0.287 234 G C 0.069 174.980 174.900 0.019 0.000 1.075 234 G CA 0.461 45.277 45.100 -0.474 0.000 0.960 234 G HN 0.545 nan 8.290 nan 0.000 0.502 235 T N -4.096 110.528 114.554 0.118 0.000 2.812 235 T HA 0.767 5.221 4.350 0.174 0.000 0.294 235 T C -0.620 174.230 174.700 0.250 0.000 1.159 235 T CA -0.474 61.764 62.100 0.231 0.000 1.008 235 T CB 2.903 71.907 68.868 0.226 0.000 1.289 235 T HN 0.951 nan 8.240 nan 0.000 0.514 236 V N 1.057 121.080 119.914 0.180 0.000 2.495 236 V HA 0.613 4.837 4.120 0.174 0.000 0.298 236 V C -0.272 175.853 176.094 0.052 0.000 1.031 236 V CA -0.715 61.658 62.300 0.122 0.000 0.871 236 V CB 1.486 33.371 31.823 0.103 0.000 0.988 236 V HN 1.029 nan 8.190 nan 0.000 0.432 237 E N 3.421 123.612 120.200 -0.016 0.000 2.158 237 E HA 0.561 5.016 4.350 0.174 0.000 0.271 237 E C -1.613 174.936 176.600 -0.085 0.000 0.911 237 E CA -0.507 55.772 56.400 -0.202 0.000 0.767 237 E CB 2.059 31.536 29.700 -0.372 0.000 1.120 237 E HN 0.475 nan 8.360 nan 0.000 0.405 238 V N 6.074 125.948 119.914 -0.067 0.000 2.383 238 V HA 0.330 4.554 4.120 0.174 0.000 0.275 238 V C 0.405 176.538 176.094 0.064 0.000 1.036 238 V CA -0.407 61.922 62.300 0.049 0.000 0.889 238 V CB 0.989 32.840 31.823 0.046 0.000 0.985 238 V HN 0.706 nan 8.190 nan 0.000 0.459 239 R N 3.622 124.193 120.500 0.118 0.000 2.711 239 R HA 0.455 4.899 4.340 0.174 0.000 0.350 239 R C -0.553 175.856 176.300 0.181 0.000 1.146 239 R CA -0.336 55.882 56.100 0.198 0.000 1.190 239 R CB 0.508 30.834 30.300 0.043 0.000 1.312 239 R HN 0.515 nan 8.270 nan 0.000 0.635 243 T N 2.440 117.039 114.554 0.075 0.000 2.834 243 T HA 0.426 4.880 4.350 0.174 0.000 0.298 243 T C -2.276 172.441 174.700 0.028 0.000 0.966 243 T CA -0.677 61.441 62.100 0.031 0.000 1.141 243 T CB 0.800 69.683 68.868 0.025 0.000 0.905 243 T HN 0.018 nan 8.240 nan 0.000 0.535 244 P HA 0.195 nan 4.420 nan 0.000 0.272 244 P C 0.853 178.178 177.300 0.042 0.000 1.230 244 P CA -0.403 62.753 63.100 0.092 0.000 0.788 244 P CB 0.580 32.381 31.700 0.169 0.000 0.949 245 L N -0.614 120.608 121.223 -0.002 0.000 2.217 245 L HA -0.004 4.440 4.340 0.174 0.000 0.211 245 L C 1.262 178.210 176.870 0.129 0.000 1.107 245 L CA 1.308 56.118 54.840 -0.051 0.000 0.783 245 L CB -0.767 41.161 42.059 -0.218 0.000 0.919 245 L HN 0.523 nan 8.230 nan 0.000 0.442 246 T N -4.876 109.745 114.554 0.111 0.000 2.916 246 T HA 0.402 4.856 4.350 0.174 0.000 0.292 246 T C 0.789 175.501 174.700 0.020 0.000 1.064 246 T CA -0.761 61.373 62.100 0.057 0.000 1.011 246 T CB 2.123 70.983 68.868 -0.013 0.000 1.152 246 T HN -0.116 nan 8.240 nan 0.000 0.510 247 L N 1.183 122.311 121.223 -0.159 0.000 2.109 247 L HA -0.040 4.404 4.340 0.174 0.000 0.207 247 L C 3.079 179.909 176.870 -0.067 0.000 1.086 247 L CA 1.519 56.254 54.840 -0.175 0.000 0.760 247 L CB -0.509 41.366 42.059 -0.306 0.000 0.910 247 L HN 0.959 nan 8.230 nan 0.000 0.437 248 S N -1.425 114.250 115.700 -0.041 0.000 2.382 248 S HA -0.287 4.287 4.470 0.174 0.000 0.228 248 S C 1.946 176.580 174.600 0.057 0.000 1.027 248 S CA 1.325 59.532 58.200 0.011 0.000 0.991 248 S CB -0.594 62.609 63.200 0.004 0.000 0.823 248 S HN 0.494 nan 8.310 nan 0.000 0.469 249 H N 2.206 121.263 119.070 -0.022 0.000 2.389 249 H HA 0.278 4.938 4.556 0.174 0.000 0.299 249 H C 2.179 177.510 175.328 0.004 0.000 1.081 249 H CA 1.313 57.357 56.048 -0.006 0.000 1.345 249 H CB -0.799 28.958 29.762 -0.009 0.000 1.393 249 H HN 0.476 nan 8.280 nan 0.000 0.520 250 A N -0.212 122.569 122.820 -0.064 0.000 1.933 250 A HA -0.104 4.320 4.320 0.174 0.000 0.218 250 A C 2.632 180.190 177.584 -0.043 0.000 1.175 250 A CA 1.645 53.625 52.037 -0.095 0.000 0.628 250 A CB -0.823 18.128 19.000 -0.083 0.000 0.814 250 A HN 0.328 nan 8.150 nan 0.000 0.444 251 V N 0.745 120.666 119.914 0.013 0.000 2.453 251 V HA -0.115 4.109 4.120 0.174 0.000 0.247 251 V C 1.053 177.144 176.094 -0.005 0.000 1.048 251 V CA 0.999 63.337 62.300 0.065 0.000 1.049 251 V CB -0.937 30.944 31.823 0.096 0.000 0.672 251 V HN 0.504 nan 8.190 nan 0.000 0.457 255 G N 0.613 109.392 108.800 -0.036 0.000 2.402 255 G HA2 0.020 4.084 3.960 0.174 0.000 0.216 255 G HA3 0.020 4.084 3.960 0.174 0.000 0.216 255 G C 1.474 176.350 174.900 -0.041 0.000 1.162 255 G CA 1.537 46.620 45.100 -0.029 0.000 0.777 255 G HN 0.875 nan 8.290 nan 0.000 0.539 256 L N 0.840 122.030 121.223 -0.056 0.000 2.013 256 L HA -0.025 4.420 4.340 0.174 0.000 0.212 256 L C 2.611 179.453 176.870 -0.047 0.000 1.073 256 L CA 1.583 56.397 54.840 -0.044 0.000 0.753 256 L CB -0.421 41.619 42.059 -0.032 0.000 0.890 256 L HN 0.271 nan 8.230 nan 0.000 0.432 257 I N -0.926 119.562 120.570 -0.137 0.000 2.315 257 I HA -0.265 4.009 4.170 0.174 0.000 0.248 257 I C 2.584 178.719 176.117 0.031 0.000 1.117 257 I CA 1.417 62.629 61.300 -0.147 0.000 1.404 257 I CB -0.318 37.511 38.000 -0.285 0.000 1.071 257 I HN 0.513 nan 8.210 nan 0.000 0.419 258 Q N 1.084 120.903 119.800 0.033 0.000 2.123 258 Q HA -0.172 4.272 4.340 0.174 0.000 0.199 258 Q C 2.280 178.322 176.000 0.070 0.000 0.966 258 Q CA 1.596 57.453 55.803 0.090 0.000 0.845 258 Q CB 0.014 28.793 28.738 0.069 0.000 0.907 258 Q HN 0.528 nan 8.270 nan 0.000 0.439 259 A N -0.239 122.596 122.820 0.024 0.000 1.968 259 A HA -0.085 4.339 4.320 0.174 0.000 0.217 259 A C 2.092 179.750 177.584 0.123 0.000 1.169 259 A CA 1.546 53.585 52.037 0.004 0.000 0.638 259 A CB -0.512 18.451 19.000 -0.061 0.000 0.812 259 A HN 0.425 nan 8.150 nan 0.000 0.446 260 T N 0.165 114.817 114.554 0.163 0.000 2.857 260 T HA 0.078 4.533 4.350 0.174 0.000 0.266 260 T C 2.237 177.169 174.700 0.388 0.000 1.048 260 T CA 1.229 63.514 62.100 0.309 0.000 1.139 260 T CB -0.321 68.728 68.868 0.303 0.000 0.874 260 T HN 0.550 nan 8.240 nan 0.000 0.455 261 A N 1.694 124.700 122.820 0.309 0.000 1.877 261 A HA -0.205 4.219 4.320 0.174 0.000 0.216 261 A C 2.178 179.945 177.584 0.304 0.000 1.186 261 A CA 1.746 53.995 52.037 0.354 0.000 0.620 261 A CB -0.993 18.241 19.000 0.391 0.000 0.822 261 A HN 0.630 nan 8.150 nan 0.000 0.443 262 H N -2.219 116.792 119.070 -0.098 0.000 2.352 262 H HA -0.220 4.441 4.556 0.173 0.000 0.299 262 H C 1.984 177.258 175.328 -0.089 0.000 1.097 262 H CA 2.249 57.944 56.048 -0.589 0.000 1.311 262 H CB -0.448 28.851 29.762 -0.772 0.000 1.377 262 H HN 0.693 nan 8.280 nan 0.000 0.504 263 W N 1.587 122.917 121.300 0.049 0.000 2.381 263 W HA -0.102 4.662 4.660 0.173 0.000 0.301 263 W C 2.190 178.745 176.519 0.061 0.000 1.205 263 W CA 1.179 58.556 57.345 0.054 0.000 1.285 263 W CB -0.729 28.765 29.460 0.057 0.000 1.133 263 W HN 0.142 nan 8.180 nan 0.000 0.521 264 L N 0.048 121.232 121.223 -0.064 0.000 1.994 264 L HA -0.240 4.204 4.340 0.174 0.000 0.208 264 L C 2.610 179.490 176.870 0.016 0.000 1.071 264 L CA 1.467 56.245 54.840 -0.103 0.000 0.745 264 L CB -1.057 41.166 42.059 0.274 0.000 0.892 264 L HN 0.003 nan 8.230 nan 0.000 0.431 265 L N -0.732 120.555 121.223 0.106 0.000 2.109 265 L HA -0.147 4.298 4.340 0.174 0.000 0.207 265 L C 2.773 179.587 176.870 -0.093 0.000 1.086 265 L CA 1.715 56.580 54.840 0.043 0.000 0.760 265 L CB -0.770 41.433 42.059 0.239 0.000 0.910 265 L HN 0.482 nan 8.230 nan 0.000 0.437 266 T N -4.337 110.125 114.554 -0.154 0.000 2.937 266 T HA -0.036 4.418 4.350 0.174 0.000 0.260 266 T C 1.633 176.227 174.700 -0.176 0.000 1.051 266 T CA 0.533 62.517 62.100 -0.192 0.000 1.141 266 T CB 0.034 68.687 68.868 -0.359 0.000 0.879 266 T HN 0.116 nan 8.240 nan 0.000 0.459 267 E N 0.495 120.557 120.200 -0.230 0.000 2.415 267 E HA 0.162 4.616 4.350 0.174 0.000 0.197 267 E C 0.172 176.596 176.600 -0.295 0.000 1.007 267 E CA -0.055 56.207 56.400 -0.231 0.000 0.890 267 E CB 0.063 29.628 29.700 -0.224 0.000 0.891 267 E HN 0.282 nan 8.360 nan 0.000 0.496 268 R N 0.926 121.224 120.500 -0.336 0.000 3.092 268 R HA -0.153 4.291 4.340 0.174 0.000 0.245 268 R C -1.718 174.427 176.300 -0.258 0.000 0.881 268 R CA 0.545 56.477 56.100 -0.280 0.000 0.614 268 R CB -1.942 28.151 30.300 -0.344 0.000 1.128 268 R HN 0.289 nan 8.270 nan 0.000 0.483 269 P HA -0.062 nan 4.420 nan 0.000 0.229 269 P C 0.063 176.979 177.300 -0.640 0.000 1.160 269 P CA 0.979 63.665 63.100 -0.690 0.000 0.777 269 P CB 0.289 31.295 31.700 -1.157 0.000 0.814 270 F N -0.368 119.550 119.950 -0.052 0.000 2.593 270 F HA 0.511 5.142 4.527 0.174 0.000 0.320 270 F C 0.644 176.331 175.800 -0.189 0.000 1.060 270 F CA -1.355 56.569 58.000 -0.128 0.000 0.940 270 F CB 2.136 41.014 39.000 -0.203 0.000 1.268 270 F HN -0.467 nan 8.300 nan 0.000 0.475 271 K N 1.812 122.242 120.400 0.051 0.000 2.389 271 K HA 0.274 4.698 4.320 0.174 0.000 0.261 271 K C -1.018 175.571 176.600 -0.019 0.000 1.014 271 K CA -0.642 55.653 56.287 0.013 0.000 0.920 271 K CB 0.372 32.907 32.500 0.057 0.000 1.149 271 K HN 0.628 nan 8.250 nan 0.000 0.444 272 H N 3.103 122.299 119.070 0.211 0.000 2.886 272 H HA 0.070 4.732 4.556 0.176 0.000 0.329 272 H C -0.370 175.100 175.328 0.235 0.000 1.044 272 H CA 0.435 56.602 56.048 0.197 0.000 1.456 272 H CB 0.826 30.730 29.762 0.236 0.000 1.464 272 H HN 0.590 nan 8.280 nan 0.000 0.573 273 Q N 1.353 121.225 119.800 0.120 0.000 2.372 273 Q HA 0.134 4.578 4.340 0.174 0.000 0.273 273 Q C 0.941 176.546 176.000 -0.659 0.000 1.078 273 Q CA -0.685 54.959 55.803 -0.265 0.000 0.806 273 Q CB 2.559 31.235 28.738 -0.105 0.000 1.332 273 Q HN 0.680 nan 8.270 nan 0.000 0.435 274 E N 1.917 121.323 120.200 -1.323 0.000 2.118 274 E HA -0.247 4.207 4.350 0.174 0.000 0.195 274 E C 1.330 177.709 176.600 -0.369 0.000 0.992 274 E CA 1.289 56.998 56.400 -1.151 0.000 0.804 274 E CB 0.272 29.245 29.700 -1.212 0.000 0.741 274 E HN 0.407 nan 8.360 nan 0.000 0.458 275 K N 0.360 120.596 120.400 -0.272 0.000 2.515 275 K HA -0.134 4.290 4.320 0.174 0.000 0.196 275 K C 0.901 177.400 176.600 -0.169 0.000 1.038 275 K CA 1.104 57.290 56.287 -0.169 0.000 0.967 275 K CB 0.175 32.601 32.500 -0.123 0.000 0.780 275 K HN 0.100 nan 8.250 nan 0.000 0.483 276 D N -0.291 120.079 120.400 -0.050 0.000 2.264 276 D HA -0.141 4.603 4.640 0.174 0.000 0.208 276 D C 0.781 177.007 176.300 -0.123 0.000 0.966 276 D CA 1.038 55.000 54.000 -0.063 0.000 0.864 276 D CB 0.026 40.779 40.800 -0.078 0.000 0.933 276 D HN 0.328 nan 8.370 nan 0.000 0.499 277 Y N 0.439 120.695 120.300 -0.073 0.000 2.466 277 Y HA 0.187 4.842 4.550 0.175 0.000 0.272 277 Y C 2.101 178.030 175.900 0.049 0.000 1.169 277 Y CA -0.233 57.880 58.100 0.021 0.000 1.285 277 Y CB -0.049 38.392 38.460 -0.031 0.000 1.078 277 Y HN -0.095 nan 8.280 nan 0.000 0.523 278 L N -0.455 120.818 121.223 0.084 0.000 2.021 278 L HA -0.276 4.168 4.340 0.174 0.000 0.215 278 L C 1.315 178.271 176.870 0.143 0.000 1.074 278 L CA 1.671 56.544 54.840 0.055 0.000 0.760 278 L CB -0.238 41.775 42.059 -0.077 0.000 0.889 278 L HN 0.288 nan 8.230 nan 0.000 0.433 279 L N -2.036 119.258 121.223 0.118 0.000 2.741 279 L HA -0.039 4.405 4.340 0.174 0.000 0.237 279 L C 1.626 178.673 176.870 0.294 0.000 1.178 279 L CA -0.358 54.614 54.840 0.221 0.000 0.973 279 L CB -0.255 41.825 42.059 0.035 0.000 1.255 279 L HN 0.204 nan 8.230 nan 0.000 0.498 280 Y N 1.651 122.037 120.300 0.144 0.000 2.102 280 Y HA -0.344 4.311 4.550 0.175 0.000 0.280 280 Y C 2.380 178.362 175.900 0.137 0.000 1.178 280 Y CA 1.851 60.017 58.100 0.110 0.000 1.146 280 Y CB 0.121 38.677 38.460 0.159 0.000 0.968 280 Y HN 0.087 nan 8.280 nan 0.000 0.504 281 K N -1.060 119.552 120.400 0.353 0.000 2.148 281 K HA -0.128 4.297 4.320 0.174 0.000 0.204 281 K C 1.857 178.464 176.600 0.012 0.000 1.050 281 K CA 1.441 57.817 56.287 0.149 0.000 0.942 281 K CB -0.398 32.116 32.500 0.023 0.000 0.724 281 K HN 0.303 nan 8.250 nan 0.000 0.446 282 F N 1.808 121.816 119.950 0.096 0.000 2.206 282 F HA -0.104 4.530 4.527 0.177 0.000 0.298 282 F C 2.080 177.936 175.800 0.093 0.000 1.090 282 F CA 0.864 58.917 58.000 0.088 0.000 1.323 282 F CB -0.250 38.772 39.000 0.036 0.000 1.028 282 F HN 0.027 nan 8.300 nan 0.000 0.492 283 N N 0.042 118.850 118.700 0.181 0.000 2.270 283 N HA -0.106 4.739 4.740 0.174 0.000 0.181 283 N C 1.954 177.448 175.510 -0.026 0.000 1.016 283 N CA 0.667 53.740 53.050 0.040 0.000 0.870 283 N CB -0.410 38.043 38.487 -0.057 0.000 0.979 283 N HN 0.248 nan 8.380 nan 0.000 0.431 284 R N 0.002 120.453 120.500 -0.083 0.000 2.081 284 R HA -0.087 4.357 4.340 0.174 0.000 0.235 284 R C 2.076 178.398 176.300 0.037 0.000 1.131 284 R CA 0.950 56.995 56.100 -0.091 0.000 0.960 284 R CB -0.399 29.826 30.300 -0.124 0.000 0.856 284 R HN 0.139 nan 8.270 nan 0.000 0.436 285 F N 1.689 121.638 119.950 -0.000 0.000 2.102 285 F HA -0.224 4.406 4.527 0.171 0.000 0.298 285 F C 2.281 178.102 175.800 0.036 0.000 1.105 285 F CA 1.506 59.531 58.000 0.041 0.000 1.239 285 F CB -0.086 38.928 39.000 0.023 0.000 0.991 285 F HN 0.050 nan 8.300 nan 0.000 0.474 286 Q N 0.535 120.440 119.800 0.174 0.000 2.181 286 Q HA -0.154 4.290 4.340 0.174 0.000 0.205 286 Q C 2.446 178.449 176.000 0.005 0.000 0.980 286 Q CA 1.508 57.399 55.803 0.147 0.000 0.862 286 Q CB -1.127 27.713 28.738 0.170 0.000 0.905 286 Q HN 0.565 nan 8.270 nan 0.000 0.429 287 A N -0.254 122.538 122.820 -0.047 0.000 1.897 287 A HA -0.131 4.293 4.320 0.174 0.000 0.215 287 A C 2.518 180.050 177.584 -0.086 0.000 1.181 287 A CA 1.207 53.210 52.037 -0.057 0.000 0.620 287 A CB -0.780 18.186 19.000 -0.057 0.000 0.821 287 A HN 0.449 nan 8.150 nan 0.000 0.443 288 C N -1.184 118.036 119.300 -0.134 0.000 2.453 288 C HA -0.011 4.553 4.460 0.174 0.000 0.277 288 C C 2.797 177.639 174.990 -0.247 0.000 1.262 288 C CA 1.386 60.345 59.018 -0.097 0.000 1.718 288 C CB -1.062 26.663 27.740 -0.026 0.000 2.031 288 C HN 0.727 nan 8.230 nan 0.000 0.480 289 R N -0.171 119.907 120.500 -0.702 0.000 2.073 289 R HA -0.038 4.406 4.340 0.174 0.000 0.229 289 R C 1.280 176.988 176.300 -0.987 0.000 1.120 289 R CA 1.841 57.162 56.100 -1.299 0.000 0.967 289 R CB -0.492 28.759 30.300 -1.749 0.000 0.862 289 R HN 0.659 nan 8.270 nan 0.000 0.436 290 Y N -1.104 119.005 120.300 -0.318 0.000 2.453 290 Y HA 0.390 5.044 4.550 0.174 0.000 0.247 290 Y C 1.248 177.074 175.900 -0.122 0.000 1.124 290 Y CA 0.077 58.063 58.100 -0.190 0.000 1.243 290 Y CB 0.857 39.229 38.460 -0.146 0.000 1.213 290 Y HN 0.327 nan 8.280 nan 0.000 0.523 291 G N 1.049 109.849 108.800 0.001 0.000 2.552 291 G HA2 -0.348 3.717 3.960 0.174 0.000 0.265 291 G HA3 -0.348 3.717 3.960 0.174 0.000 0.265 291 G C 0.716 175.627 174.900 0.017 0.000 1.234 291 G CA 0.211 45.317 45.100 0.009 0.000 0.944 291 G HN 0.203 nan 8.290 nan 0.000 0.568 292 L N 1.273 122.503 121.223 0.012 0.000 2.450 292 L HA 0.003 4.447 4.340 0.174 0.000 0.224 292 L C 2.508 179.370 176.870 -0.013 0.000 1.149 292 L CA 1.543 56.381 54.840 -0.004 0.000 0.816 292 L CB -0.306 41.754 42.059 0.001 0.000 0.932 292 L HN 0.550 nan 8.230 nan 0.000 0.449 293 E N 0.222 120.426 120.200 0.007 0.000 2.489 293 E HA 0.073 4.527 4.350 0.174 0.000 0.193 293 E C 1.158 177.723 176.600 -0.058 0.000 1.057 293 E CA 0.181 56.568 56.400 -0.022 0.000 0.866 293 E CB 0.131 29.831 29.700 -0.000 0.000 0.916 293 E HN 0.392 nan 8.360 nan 0.000 0.500 294 G N 1.198 110.001 108.800 0.005 0.000 2.594 294 G HA2 0.254 4.318 3.960 0.174 0.000 0.243 294 G HA3 0.254 4.318 3.960 0.174 0.000 0.243 294 G C -0.066 174.794 174.900 -0.068 0.000 1.229 294 G CA -0.368 44.731 45.100 -0.002 0.000 0.843 294 G HN -0.046 nan 8.290 nan 0.000 0.578 295 V N 2.078 121.950 119.914 -0.071 0.000 2.483 295 V HA 0.402 4.626 4.120 0.174 0.000 0.295 295 V C 0.202 176.270 176.094 -0.044 0.000 1.035 295 V CA -0.684 61.576 62.300 -0.067 0.000 0.896 295 V CB 1.604 33.382 31.823 -0.075 0.000 0.986 295 V HN 0.679 nan 8.190 nan 0.000 0.447 296 I N 3.546 124.082 120.570 -0.057 0.000 2.412 296 I HA 0.521 4.796 4.170 0.174 0.000 0.296 296 I C -0.115 175.983 176.117 -0.031 0.000 0.987 296 I CA 0.172 61.439 61.300 -0.054 0.000 1.180 296 I CB 1.738 39.684 38.000 -0.091 0.000 1.340 296 I HN 0.642 nan 8.210 nan 0.000 0.455 297 T N 4.858 119.395 114.554 -0.028 0.000 2.823 297 T HA 0.221 4.675 4.350 0.174 0.000 0.279 297 T C -0.873 173.802 174.700 -0.041 0.000 0.998 297 T CA -0.365 61.713 62.100 -0.036 0.000 0.994 297 T CB 1.238 70.073 68.868 -0.055 0.000 0.960 297 T HN 0.568 nan 8.240 nan 0.000 0.448 298 D N 3.187 123.568 120.400 -0.032 0.000 2.308 298 D HA 0.254 4.999 4.640 0.174 0.000 0.251 298 D C -1.051 175.207 176.300 -0.070 0.000 1.127 298 D CA -2.051 51.933 54.000 -0.027 0.000 0.876 298 D CB 1.251 42.063 40.800 0.020 0.000 1.176 298 D HN 0.128 nan 8.370 nan 0.000 0.446 299 P HA -0.139 nan 4.420 nan 0.000 0.225 299 P C 0.656 177.788 177.300 -0.281 0.000 1.156 299 P CA 1.043 63.999 63.100 -0.241 0.000 0.787 299 P CB 0.291 31.800 31.700 -0.318 0.000 0.802 300 H N -0.087 118.953 119.070 -0.051 0.000 2.415 300 H HA 0.049 4.710 4.556 0.174 0.000 0.297 300 H C 1.763 177.070 175.328 -0.034 0.000 1.048 300 H CA 2.252 58.275 56.048 -0.043 0.000 1.365 300 H CB -0.325 29.414 29.762 -0.038 0.000 1.421 300 H HN 0.294 nan 8.280 nan 0.000 0.533 301 T N -4.400 110.203 114.554 0.081 0.000 2.959 301 T HA 0.306 4.760 4.350 0.174 0.000 0.254 301 T C 1.746 176.448 174.700 0.003 0.000 1.003 301 T CA 0.744 62.868 62.100 0.040 0.000 0.950 301 T CB 0.691 69.585 68.868 0.045 0.000 1.090 301 T HN 0.410 nan 8.240 nan 0.000 0.503 302 G N 1.719 110.509 108.800 -0.017 0.000 2.176 302 G HA2 -0.254 3.810 3.960 0.174 0.000 0.253 302 G HA3 -0.254 3.810 3.960 0.174 0.000 0.253 302 G C -0.160 174.725 174.900 -0.025 0.000 0.979 302 G CA 0.150 45.228 45.100 -0.036 0.000 0.641 302 G HN 0.858 nan 8.290 nan 0.000 0.530 303 D N 0.631 121.027 120.400 -0.007 0.000 2.493 303 D HA 0.446 5.190 4.640 0.174 0.000 0.240 303 D C 0.868 177.163 176.300 -0.008 0.000 1.142 303 D CA 0.352 54.351 54.000 -0.002 0.000 0.872 303 D CB 0.304 41.114 40.800 0.015 0.000 1.173 303 D HN 0.500 nan 8.370 nan 0.000 0.467 304 R N 2.510 123.002 120.500 -0.013 0.000 2.711 304 R HA 0.782 5.226 4.340 0.174 0.000 0.284 304 R C -0.617 175.675 176.300 -0.014 0.000 0.968 304 R CA -0.977 55.112 56.100 -0.019 0.000 0.924 304 R CB 1.680 31.961 30.300 -0.031 0.000 1.162 304 R HN 0.372 nan 8.270 nan 0.000 0.465 305 R N 1.461 121.950 120.500 -0.017 0.000 2.604 305 R HA 0.355 4.799 4.340 0.174 0.000 0.270 305 R C -2.874 173.407 176.300 -0.031 0.000 1.052 305 R CA -1.977 54.115 56.100 -0.014 0.000 0.902 305 R CB 1.249 31.556 30.300 0.012 0.000 1.233 305 R HN 0.367 nan 8.270 nan 0.000 0.455 306 P HA 0.121 nan 4.420 nan 0.000 0.272 306 P C 0.417 177.688 177.300 -0.049 0.000 1.223 306 P CA -0.310 62.759 63.100 -0.052 0.000 0.784 306 P CB 0.652 32.324 31.700 -0.048 0.000 0.923 307 L N 0.871 122.049 121.223 -0.075 0.000 2.201 307 L HA -0.165 4.279 4.340 0.174 0.000 0.212 307 L C 2.048 178.897 176.870 -0.035 0.000 1.105 307 L CA 1.535 56.313 54.840 -0.103 0.000 0.775 307 L CB -0.906 41.059 42.059 -0.156 0.000 0.913 307 L HN 0.466 nan 8.230 nan 0.000 0.440 308 T N -0.803 113.733 114.554 -0.029 0.000 2.652 308 T HA -0.276 4.178 4.350 0.174 0.000 0.267 308 T C 1.766 176.455 174.700 -0.017 0.000 1.039 308 T CA 1.746 63.832 62.100 -0.023 0.000 1.153 308 T CB -0.116 68.734 68.868 -0.030 0.000 0.863 308 T HN 0.398 nan 8.240 nan 0.000 0.428 309 E N 0.537 120.730 120.200 -0.012 0.000 2.031 309 E HA -0.204 4.250 4.350 0.174 0.000 0.193 309 E C 1.984 178.604 176.600 0.033 0.000 0.994 309 E CA 1.483 57.883 56.400 0.000 0.000 0.800 309 E CB -0.148 29.554 29.700 0.002 0.000 0.752 309 E HN 0.360 nan 8.360 nan 0.000 0.447 310 D N -0.979 119.459 120.400 0.064 0.000 2.178 310 D HA -0.099 4.645 4.640 0.174 0.000 0.201 310 D C 1.720 178.147 176.300 0.212 0.000 0.980 310 D CA 1.453 55.544 54.000 0.152 0.000 0.842 310 D CB 0.048 40.966 40.800 0.198 0.000 0.948 310 D HN 0.108 nan 8.370 nan 0.000 0.472 311 T N -0.167 114.506 114.554 0.198 0.000 2.867 311 T HA -0.034 4.420 4.350 0.174 0.000 0.268 311 T C 1.965 176.690 174.700 0.042 0.000 1.057 311 T CA 0.438 62.658 62.100 0.200 0.000 1.136 311 T CB -0.099 68.863 68.868 0.157 0.000 0.874 311 T HN 0.163 nan 8.240 nan 0.000 0.466 312 L N 0.444 121.662 121.223 -0.008 0.000 2.093 312 L HA -0.043 4.401 4.340 0.174 0.000 0.208 312 L C 2.810 179.673 176.870 -0.013 0.000 1.085 312 L CA 1.284 56.086 54.840 -0.064 0.000 0.755 312 L CB -0.446 41.546 42.059 -0.113 0.000 0.904 312 L HN 0.176 nan 8.230 nan 0.000 0.435 313 R N -0.358 120.143 120.500 0.001 0.000 2.148 313 R HA -0.145 4.299 4.340 0.174 0.000 0.227 313 R C 2.159 178.401 176.300 -0.097 0.000 1.103 313 R CA 0.940 57.032 56.100 -0.014 0.000 0.983 313 R CB -0.287 30.033 30.300 0.033 0.000 0.874 313 R HN 0.213 nan 8.270 nan 0.000 0.451 314 L N 0.883 122.029 121.223 -0.128 0.000 2.072 314 L HA -0.061 4.383 4.340 0.174 0.000 0.205 314 L C 1.868 178.553 176.870 -0.309 0.000 1.079 314 L CA 1.522 56.164 54.840 -0.329 0.000 0.752 314 L CB -0.255 41.539 42.059 -0.443 0.000 0.906 314 L HN 0.077 nan 8.230 nan 0.000 0.436 315 L N -0.576 120.556 121.223 -0.152 0.000 2.083 315 L HA -0.205 4.239 4.340 0.174 0.000 0.209 315 L C 2.436 179.240 176.870 -0.109 0.000 1.083 315 L CA 1.467 56.255 54.840 -0.087 0.000 0.752 315 L CB -0.492 41.601 42.059 0.056 0.000 0.899 315 L HN 0.346 nan 8.230 nan 0.000 0.433 316 E N -0.310 119.833 120.200 -0.096 0.000 2.112 316 E HA -0.200 4.254 4.350 0.174 0.000 0.190 316 E C 2.037 178.510 176.600 -0.211 0.000 0.979 316 E CA 0.593 56.928 56.400 -0.109 0.000 0.814 316 E CB 0.128 29.799 29.700 -0.048 0.000 0.762 316 E HN 0.136 nan 8.360 nan 0.000 0.460 317 K N 1.277 121.480 120.400 -0.327 0.000 2.097 317 K HA -0.078 4.347 4.320 0.174 0.000 0.205 317 K C 1.739 177.906 176.600 -0.722 0.000 1.050 317 K CA 1.116 57.077 56.287 -0.544 0.000 0.938 317 K CB -0.102 31.931 32.500 -0.778 0.000 0.718 317 K HN 0.299 nan 8.250 nan 0.000 0.442 318 I N -3.146 117.060 120.570 -0.606 0.000 3.883 318 I HA 0.320 4.594 4.170 0.174 0.000 0.326 318 I C 1.595 177.556 176.117 -0.261 0.000 1.283 318 I CA 0.251 61.285 61.300 -0.443 0.000 1.161 318 I CB 0.080 37.895 38.000 -0.308 0.000 1.012 318 I HN -0.006 nan 8.210 nan 0.000 0.421 319 A N 2.830 125.496 122.820 -0.257 0.000 1.865 319 A HA -0.049 4.376 4.320 0.174 0.000 0.217 319 A C 0.226 177.647 177.584 -0.272 0.000 1.191 319 A CA 1.871 53.748 52.037 -0.265 0.000 0.623 319 A CB -1.935 16.934 19.000 -0.218 0.000 0.826 319 A HN 0.386 nan 8.150 nan 0.000 0.444 320 P HA -0.102 nan 4.420 nan 0.000 0.215 320 P C 1.702 178.972 177.300 -0.051 0.000 1.153 320 P CA 1.821 64.921 63.100 -0.000 0.000 0.853 320 P CB -0.126 31.597 31.700 0.037 0.000 0.788 321 S N -0.607 115.049 115.700 -0.073 0.000 2.382 321 S HA -0.135 4.439 4.470 0.174 0.000 0.228 321 S C 2.030 176.437 174.600 -0.322 0.000 1.027 321 S CA 1.281 59.367 58.200 -0.190 0.000 0.991 321 S CB -1.027 62.244 63.200 0.118 0.000 0.823 321 S HN 0.145 nan 8.310 nan 0.000 0.469 322 A N 1.708 124.381 122.820 -0.246 0.000 1.933 322 A HA -0.180 4.244 4.320 0.174 0.000 0.218 322 A C 1.860 179.317 177.584 -0.211 0.000 1.175 322 A CA 1.459 53.349 52.037 -0.245 0.000 0.628 322 A CB -0.818 18.019 19.000 -0.271 0.000 0.814 322 A HN 0.503 nan 8.150 nan 0.000 0.444 323 H N 0.249 119.238 119.070 -0.135 0.000 2.321 323 H HA -0.069 4.592 4.556 0.174 0.000 0.300 323 H C 1.965 177.210 175.328 -0.137 0.000 1.087 323 H CA 1.621 57.603 56.048 -0.111 0.000 1.319 323 H CB -0.237 29.472 29.762 -0.087 0.000 1.379 323 H HN 0.330 nan 8.280 nan 0.000 0.501 324 K N 0.905 121.263 120.400 -0.070 0.000 2.089 324 K HA -0.146 4.279 4.320 0.174 0.000 0.210 324 K C 1.922 178.417 176.600 -0.176 0.000 1.048 324 K CA 1.396 57.580 56.287 -0.173 0.000 0.926 324 K CB -0.461 31.799 32.500 -0.400 0.000 0.714 324 K HN 0.426 nan 8.250 nan 0.000 0.448 325 I N -3.527 116.904 120.570 -0.232 0.000 3.941 325 I HA 0.364 4.638 4.170 0.174 0.000 0.335 325 I C 0.711 176.792 176.117 -0.060 0.000 1.402 325 I CA 0.153 61.376 61.300 -0.128 0.000 1.112 325 I CB 0.367 38.275 38.000 -0.154 0.000 1.043 325 I HN 0.156 nan 8.210 nan 0.000 0.395 326 G N 1.391 110.161 108.800 -0.050 0.000 2.182 326 G HA2 -0.106 3.958 3.960 0.174 0.000 0.248 326 G HA3 -0.106 3.958 3.960 0.174 0.000 0.248 326 G C 0.566 175.450 174.900 -0.026 0.000 1.042 326 G CA 0.126 45.214 45.100 -0.019 0.000 0.775 326 G HN 0.994 nan 8.290 nan 0.000 0.501 327 A N -0.081 122.706 122.820 -0.056 0.000 2.606 327 A HA 0.686 5.110 4.320 0.174 0.000 0.290 327 A C 1.991 179.525 177.584 -0.084 0.000 1.174 327 A CA 1.382 53.385 52.037 -0.057 0.000 0.958 327 A CB -0.168 18.796 19.000 -0.060 0.000 1.194 327 A HN 1.659 nan 8.150 nan 0.000 0.526 328 S N 0.598 116.238 115.700 -0.099 0.000 2.419 328 S HA -0.179 4.395 4.470 0.174 0.000 0.233 328 S C 2.000 176.551 174.600 -0.082 0.000 1.016 328 S CA 1.856 59.957 58.200 -0.166 0.000 0.974 328 S CB -0.660 62.418 63.200 -0.203 0.000 0.786 328 S HN 0.980 nan 8.310 nan 0.000 0.492 329 S N 1.902 117.582 115.700 -0.034 0.000 2.406 329 S HA 0.226 4.800 4.470 0.174 0.000 0.228 329 S C 2.034 176.628 174.600 -0.011 0.000 1.020 329 S CA 0.589 58.781 58.200 -0.014 0.000 0.965 329 S CB -0.767 62.432 63.200 -0.001 0.000 0.798 329 S HN 0.782 nan 8.310 nan 0.000 0.488 330 A N 1.695 124.504 122.820 -0.019 0.000 1.872 330 A HA 0.173 4.597 4.320 0.174 0.000 0.214 330 A C 2.077 179.658 177.584 -0.005 0.000 1.187 330 A CA 1.174 53.207 52.037 -0.007 0.000 0.614 330 A CB -0.747 18.241 19.000 -0.019 0.000 0.826 330 A HN 0.456 nan 8.150 nan 0.000 0.442 331 I N 0.658 121.206 120.570 -0.037 0.000 2.163 331 I HA -0.250 4.024 4.170 0.174 0.000 0.243 331 I C 2.348 178.465 176.117 0.001 0.000 1.085 331 I CA 1.738 63.016 61.300 -0.036 0.000 1.347 331 I CB -0.723 37.213 38.000 -0.107 0.000 1.044 331 I HN 0.432 nan 8.210 nan 0.000 0.408 332 E N 0.224 120.409 120.200 -0.025 0.000 2.077 332 E HA -0.203 4.251 4.350 0.174 0.000 0.193 332 E C 2.323 178.952 176.600 0.047 0.000 0.989 332 E CA 1.317 57.711 56.400 -0.010 0.000 0.800 332 E CB -0.331 29.350 29.700 -0.032 0.000 0.746 332 E HN 0.529 nan 8.360 nan 0.000 0.452 333 A N 1.194 124.040 122.820 0.043 0.000 1.930 333 A HA -0.126 4.298 4.320 0.174 0.000 0.217 333 A C 2.193 179.829 177.584 0.087 0.000 1.175 333 A CA 0.927 53.000 52.037 0.060 0.000 0.627 333 A CB -0.548 18.485 19.000 0.056 0.000 0.815 333 A HN 0.119 nan 8.150 nan 0.000 0.443 334 L N -1.452 119.828 121.223 0.096 0.000 2.093 334 L HA -0.186 4.259 4.340 0.174 0.000 0.208 334 L C 2.721 179.651 176.870 0.099 0.000 1.085 334 L CA 1.466 56.371 54.840 0.108 0.000 0.755 334 L CB -0.695 41.424 42.059 0.100 0.000 0.904 334 L HN 0.566 nan 8.230 nan 0.000 0.435 335 H N 1.042 120.120 119.070 0.013 0.000 2.353 335 H HA -0.112 4.549 4.556 0.174 0.000 0.300 335 H C 2.367 177.699 175.328 0.007 0.000 1.090 335 H CA 1.594 57.644 56.048 0.003 0.000 1.327 335 H CB 0.212 29.965 29.762 -0.015 0.000 1.383 335 H HN 0.250 nan 8.280 nan 0.000 0.508 336 R N 0.193 120.801 120.500 0.179 0.000 2.096 336 R HA -0.124 4.321 4.340 0.174 0.000 0.235 336 R C 2.576 178.904 176.300 0.047 0.000 1.127 336 R CA 1.447 57.614 56.100 0.110 0.000 0.968 336 R CB -0.093 30.252 30.300 0.075 0.000 0.861 336 R HN 0.545 nan 8.270 nan 0.000 0.440 337 Q N -0.005 119.817 119.800 0.037 0.000 2.083 337 Q HA -0.077 4.367 4.340 0.174 0.000 0.198 337 Q C 2.228 178.222 176.000 -0.009 0.000 0.969 337 Q CA 1.242 57.051 55.803 0.010 0.000 0.838 337 Q CB 0.072 28.817 28.738 0.012 0.000 0.900 337 Q HN 0.148 nan 8.270 nan 0.000 0.436 338 V N 0.275 120.174 119.914 -0.025 0.000 2.358 338 V HA -0.208 4.016 4.120 0.174 0.000 0.246 338 V C 2.214 178.265 176.094 -0.070 0.000 1.047 338 V CA 1.273 63.541 62.300 -0.053 0.000 1.035 338 V CB -0.396 31.372 31.823 -0.091 0.000 0.658 338 V HN 0.174 nan 8.190 nan 0.000 0.452 339 V N 1.038 120.898 119.914 -0.091 0.000 2.343 339 V HA -0.208 4.017 4.120 0.174 0.000 0.247 339 V C 2.575 178.656 176.094 -0.022 0.000 1.051 339 V CA 2.388 64.652 62.300 -0.061 0.000 1.036 339 V CB -0.550 31.258 31.823 -0.024 0.000 0.654 339 V HN 0.771 nan 8.190 nan 0.000 0.451 340 S N -1.365 114.329 115.700 -0.009 0.000 2.528 340 S HA 0.312 4.886 4.470 0.174 0.000 0.219 340 S C 1.525 176.121 174.600 -0.006 0.000 0.985 340 S CA 1.076 59.274 58.200 -0.002 0.000 0.914 340 S CB 0.823 64.026 63.200 0.004 0.000 0.776 340 S HN 0.991 nan 8.310 nan 0.000 0.526 341 G N 1.327 110.120 108.800 -0.012 0.000 4.391 341 G HA2 -0.238 3.827 3.960 0.174 0.000 0.210 341 G HA3 -0.238 3.827 3.960 0.174 0.000 0.210 341 G C -0.001 174.892 174.900 -0.012 0.000 1.547 341 G CA -0.391 44.703 45.100 -0.010 0.000 1.103 341 G HN 0.946 nan 8.290 nan 0.000 0.637 342 L N 1.213 122.428 121.223 -0.013 0.000 3.963 342 L HA -0.101 4.344 4.340 0.174 0.000 0.522 342 L C 0.347 177.196 176.870 -0.035 0.000 1.097 342 L CA 1.203 56.028 54.840 -0.025 0.000 0.727 342 L CB -1.513 40.524 42.059 -0.037 0.000 1.193 342 L HN 0.868 nan 8.230 nan 0.000 0.757 343 N N 0.678 119.367 118.700 -0.019 0.000 2.501 343 N HA 0.209 5.053 4.740 0.174 0.000 0.245 343 N C 1.116 176.617 175.510 -0.015 0.000 0.974 343 N CA -0.459 52.581 53.050 -0.017 0.000 0.941 343 N CB 0.922 39.409 38.487 -0.001 0.000 1.122 343 N HN 0.226 nan 8.380 nan 0.000 0.507 344 E N 2.535 122.712 120.200 -0.038 0.000 2.147 344 E HA -0.246 4.208 4.350 0.174 0.000 0.199 344 E C 1.494 178.102 176.600 0.013 0.000 1.005 344 E CA 1.430 57.811 56.400 -0.033 0.000 0.810 344 E CB -0.459 29.198 29.700 -0.072 0.000 0.736 344 E HN 0.751 nan 8.360 nan 0.000 0.460 345 A N 1.171 123.997 122.820 0.009 0.000 1.865 345 A HA -0.290 4.134 4.320 0.174 0.000 0.217 345 A C 2.251 179.851 177.584 0.027 0.000 1.191 345 A CA 2.176 54.219 52.037 0.011 0.000 0.623 345 A CB -0.608 18.384 19.000 -0.014 0.000 0.826 345 A HN 0.230 nan 8.150 nan 0.000 0.444 346 Q N -0.815 119.000 119.800 0.026 0.000 2.046 346 Q HA -0.024 4.420 4.340 0.174 0.000 0.200 346 Q C 0.833 176.881 176.000 0.079 0.000 0.975 346 Q CA 0.673 56.501 55.803 0.042 0.000 0.836 346 Q CB -0.555 28.202 28.738 0.030 0.000 0.896 346 Q HN 0.407 nan 8.270 nan 0.000 0.428 350 D N 1.145 121.646 120.400 0.169 0.000 2.123 350 D HA -0.087 4.657 4.640 0.174 0.000 0.200 350 D C 1.421 177.805 176.300 0.140 0.000 0.976 350 D CA 1.068 55.144 54.000 0.126 0.000 0.831 350 D CB -0.131 40.734 40.800 0.107 0.000 0.974 350 D HN 0.001 nan 8.370 nan 0.000 0.469 351 F N 1.827 121.809 119.950 0.052 0.000 2.065 351 F HA -0.268 4.363 4.527 0.174 0.000 0.298 351 F C 2.197 178.004 175.800 0.013 0.000 1.112 351 F CA 1.296 59.312 58.000 0.027 0.000 1.212 351 F CB -0.402 38.612 39.000 0.023 0.000 0.975 351 F HN -0.209 nan 8.300 nan 0.000 0.476 352 V N 0.389 120.378 119.914 0.126 0.000 2.427 352 V HA -0.265 3.959 4.120 0.174 0.000 0.248 352 V C 2.699 178.768 176.094 -0.040 0.000 1.051 352 V CA 1.679 63.980 62.300 0.003 0.000 1.048 352 V CB -1.559 30.334 31.823 0.116 0.000 0.666 352 V HN 0.506 nan 8.190 nan 0.000 0.456 353 A N -0.274 122.556 122.820 0.017 0.000 2.015 353 A HA -0.200 4.225 4.320 0.174 0.000 0.219 353 A C 1.798 179.355 177.584 -0.045 0.000 1.163 353 A CA 1.722 53.762 52.037 0.004 0.000 0.646 353 A CB -0.456 18.565 19.000 0.034 0.000 0.806 353 A HN 0.528 nan 8.150 nan 0.000 0.448 354 D N -1.285 119.060 120.400 -0.091 0.000 2.363 354 D HA 0.248 4.993 4.640 0.174 0.000 0.226 354 D C 1.327 177.524 176.300 -0.172 0.000 1.020 354 D CA 1.190 55.117 54.000 -0.120 0.000 0.892 354 D CB 0.140 40.861 40.800 -0.131 0.000 0.900 354 D HN 0.603 nan 8.370 nan 0.000 0.531 355 G N -0.362 108.320 108.800 -0.196 0.000 2.168 355 G HA2 -0.129 3.935 3.960 0.174 0.000 0.197 355 G HA3 -0.129 3.935 3.960 0.174 0.000 0.197 355 G C 0.692 175.419 174.900 -0.288 0.000 0.997 355 G CA -0.191 44.794 45.100 -0.191 0.000 0.658 355 G HN 0.571 nan 8.290 nan 0.000 0.513 356 G N 0.250 108.737 108.800 -0.522 0.000 2.507 356 G HA2 0.671 4.735 3.960 0.174 0.000 0.271 356 G HA3 0.671 4.735 3.960 0.174 0.000 0.271 356 G C 0.493 175.226 174.900 -0.277 0.000 1.189 356 G CA 0.831 45.503 45.100 -0.713 0.000 0.859 356 G HN 1.468 nan 8.290 nan 0.000 0.542 357 S N 0.407 116.059 115.700 -0.081 0.000 2.690 357 S HA 0.382 4.957 4.470 0.174 0.000 0.291 357 S C 1.365 175.993 174.600 0.047 0.000 1.138 357 S CA -0.933 57.252 58.200 -0.025 0.000 1.013 357 S CB 1.580 64.753 63.200 -0.045 0.000 1.053 357 S HN 0.384 nan 8.310 nan 0.000 0.539 358 L N 0.537 121.737 121.223 -0.039 0.000 2.131 358 L HA -0.044 4.401 4.340 0.174 0.000 0.210 358 L C 2.298 179.208 176.870 0.067 0.000 1.092 358 L CA 1.092 55.913 54.840 -0.031 0.000 0.759 358 L CB -0.576 41.481 42.059 -0.002 0.000 0.903 358 L HN 0.721 nan 8.230 nan 0.000 0.435 359 I N -0.170 120.426 120.570 0.044 0.000 2.179 359 I HA -0.222 4.052 4.170 0.174 0.000 0.242 359 I C 2.594 178.670 176.117 -0.069 0.000 1.088 359 I CA 1.512 62.872 61.300 0.101 0.000 1.357 359 I CB -0.699 37.323 38.000 0.037 0.000 1.051 359 I HN 0.276 nan 8.210 nan 0.000 0.409 360 G N 0.806 109.593 108.800 -0.021 0.000 2.422 360 G HA2 -0.276 3.788 3.960 0.174 0.000 0.218 360 G HA3 -0.276 3.788 3.960 0.174 0.000 0.218 360 G C 1.648 176.455 174.900 -0.155 0.000 1.146 360 G CA 0.575 45.675 45.100 0.000 0.000 0.769 360 G HN 0.270 nan 8.290 nan 0.000 0.547 361 L N 0.778 121.900 121.223 -0.169 0.000 2.083 361 L HA -0.018 4.426 4.340 0.174 0.000 0.209 361 L C 2.864 179.215 176.870 -0.864 0.000 1.083 361 L CA 1.382 55.798 54.840 -0.706 0.000 0.752 361 L CB -0.320 41.461 42.059 -0.464 0.000 0.899 361 L HN 0.084 nan 8.230 nan 0.000 0.433 362 V N -0.360 119.228 119.914 -0.544 0.000 2.515 362 V HA -0.261 3.963 4.120 0.174 0.000 0.250 362 V C 2.567 178.405 176.094 -0.427 0.000 1.058 362 V CA 1.937 63.961 62.300 -0.460 0.000 1.064 362 V CB -0.686 30.983 31.823 -0.257 0.000 0.675 362 V HN 0.524 nan 8.190 nan 0.000 0.461 363 K N 0.644 120.674 120.400 -0.617 0.000 2.057 363 K HA -0.195 4.230 4.320 0.174 0.000 0.206 363 K C 2.292 178.701 176.600 -0.318 0.000 1.050 363 K CA 1.497 57.385 56.287 -0.664 0.000 0.935 363 K CB -0.164 31.854 32.500 -0.804 0.000 0.715 363 K HN 0.347 nan 8.250 nan 0.000 0.439 364 K N 0.140 120.326 120.400 -0.357 0.000 2.057 364 K HA -0.199 4.225 4.320 0.174 0.000 0.207 364 K C 1.731 178.289 176.600 -0.071 0.000 1.049 364 K CA 1.825 57.958 56.287 -0.256 0.000 0.931 364 K CB -0.210 31.987 32.500 -0.505 0.000 0.714 364 K HN 0.468 nan 8.250 nan 0.000 0.440 365 H N -0.948 117.988 119.070 -0.224 0.000 2.457 365 H HA -0.097 4.563 4.556 0.173 0.000 0.294 365 H C 2.316 177.611 175.328 -0.054 0.000 1.064 365 H CA 0.871 56.834 56.048 -0.140 0.000 1.330 365 H CB 0.098 29.756 29.762 -0.173 0.000 1.395 365 H HN 0.307 nan 8.280 nan 0.000 0.541 366 C N 0.707 120.045 119.300 0.065 0.000 2.466 366 C HA -0.063 4.501 4.460 0.174 0.000 0.278 366 C C 2.451 177.513 174.990 0.120 0.000 1.288 366 C CA 0.710 59.783 59.018 0.091 0.000 1.722 366 C CB -0.369 27.427 27.740 0.095 0.000 2.017 366 C HN 0.625 nan 8.230 nan 0.000 0.488 367 E N 0.835 121.072 120.200 0.062 0.000 2.106 367 E HA -0.125 4.329 4.350 0.174 0.000 0.192 367 E C 1.946 178.578 176.600 0.054 0.000 0.984 367 E CA 1.024 57.454 56.400 0.051 0.000 0.806 367 E CB -0.173 29.536 29.700 0.014 0.000 0.750 367 E HN 0.640 nan 8.360 nan 0.000 0.458 368 I N 0.084 120.688 120.570 0.058 0.000 2.226 368 I HA -0.235 4.039 4.170 0.174 0.000 0.245 368 I C 2.276 178.432 176.117 0.065 0.000 1.100 368 I CA 1.051 62.375 61.300 0.039 0.000 1.374 368 I CB -0.252 37.759 38.000 0.018 0.000 1.057 368 I HN 0.252 nan 8.210 nan 0.000 0.413 369 W N 2.009 123.271 121.300 -0.062 0.000 2.363 369 W HA 0.004 4.769 4.660 0.175 0.000 0.296 369 W C 1.820 178.308 176.519 -0.051 0.000 1.212 369 W CA 1.057 58.360 57.345 -0.070 0.000 1.260 369 W CB -0.200 29.213 29.460 -0.080 0.000 1.131 369 W HN 0.015 nan 8.180 nan 0.000 0.530 370 A N 0.000 122.860 122.820 0.067 0.000 2.254 370 A HA 0.000 4.424 4.320 0.174 0.000 0.244 370 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 370 A CB 0.000 19.030 19.000 0.051 0.000 0.831 370 A HN 0.000 nan 8.150 nan 0.000 0.486