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 2ix5_1_A DATA FIRST_RESID 17 DATA SEQUENCE KSSYFDLPPM EMSVAFPQAT PASTFPPCTS DYYHFNDLLT PEEQAIRKKV DATA SEQUENCE RECMEKEVAP IMTEYWEKAE FPFHITPKLG AMGVAGGSIK GYGCPGLSIT DATA SEQUENCE ANAIATAEIA RVDASCSTFI LVHSSLGMLT IALCGSEAQK EKYLPSLAQL DATA SEQUENCE NTVACWALTE PDNGSDASGL GTTATKVEGG WKINGQKRWI GNSTFADLLI DATA SEQUENCE IFARNTTTNQ INGFIVKKDA PGLKATKIPN KIGLRMVQNG DILLQNVFVP DATA SEQUENCE DEDRLPGVNS FQDTSKVLAV SRVMVAWQPI GISMGIYDMC HRYLKERKQF DATA SEQUENCE GAPLAAFQLN QQKLVQMLGN VQAMFLMGWR LCKLYETGQM TPGQASLGKA DATA SEQUENCE WISSKARETA SLGRELLGGN GILADFLVAK AFCDLEPIYT YEGTYDINTL DATA SEQUENCE VTGREVTGIA SFKPAT 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.424 176.600 -0.294 0.000 0.988 17 K CA 0.000 56.025 56.287 -0.436 0.000 0.838 17 K CB 0.000 32.345 32.500 -0.258 0.000 1.064 18 S N 0.001 115.562 115.700 -0.231 0.000 2.615 18 S HA 0.159 4.618 4.470 -0.017 0.000 0.268 18 S C 0.107 174.488 174.600 -0.365 0.000 1.146 18 S CA -0.211 57.751 58.200 -0.397 0.000 0.818 18 S CB 1.308 64.096 63.200 -0.686 0.000 1.111 18 S HN 0.707 nan 8.310 nan 0.000 0.465 19 S N 0.401 115.798 115.700 -0.506 0.000 2.515 19 S HA -0.068 4.392 4.470 -0.017 0.000 0.231 19 S C 0.817 175.354 174.600 -0.105 0.000 0.987 19 S CA 1.140 59.203 58.200 -0.227 0.000 0.936 19 S CB -0.542 62.600 63.200 -0.098 0.000 0.766 19 S HN 0.877 nan 8.310 nan 0.000 0.528 20 Y N -2.855 117.502 120.300 0.095 0.000 2.672 20 Y HA 0.532 5.072 4.550 -0.017 0.000 0.252 20 Y C 1.069 177.031 175.900 0.103 0.000 1.132 20 Y CA -1.893 56.253 58.100 0.078 0.000 1.228 20 Y CB -0.815 37.678 38.460 0.054 0.000 1.310 20 Y HN 0.119 nan 8.280 nan 0.000 0.549 21 F N 2.237 122.191 119.950 0.006 0.000 2.146 21 F HA -0.051 4.466 4.527 -0.017 0.000 0.298 21 F C 1.445 177.277 175.800 0.054 0.000 1.096 21 F CA 1.879 59.911 58.000 0.054 0.000 1.275 21 F CB 0.067 39.050 39.000 -0.030 0.000 1.008 21 F HN 0.003 nan 8.300 nan 0.000 0.480 22 D N 0.557 121.027 120.400 0.117 0.000 2.317 22 D HA 0.033 4.663 4.640 -0.017 0.000 0.211 22 D C 0.836 177.129 176.300 -0.012 0.000 0.966 22 D CA 0.337 54.355 54.000 0.029 0.000 0.876 22 D CB -0.172 40.681 40.800 0.089 0.000 0.927 22 D HN 0.180 nan 8.370 nan 0.000 0.519 23 L N 2.314 123.550 121.223 0.022 0.000 2.499 23 L HA 0.066 4.396 4.340 -0.017 0.000 0.281 23 L C -1.538 175.322 176.870 -0.016 0.000 1.234 23 L CA -1.081 53.774 54.840 0.024 0.000 0.839 23 L CB -0.157 41.942 42.059 0.068 0.000 1.104 23 L HN -0.038 nan 8.230 nan 0.000 0.500 24 P HA 0.260 nan 4.420 nan 0.000 0.274 24 P C -2.496 174.792 177.300 -0.020 0.000 1.237 24 P CA -1.201 61.886 63.100 -0.021 0.000 0.793 24 P CB -0.402 31.291 31.700 -0.012 0.000 0.977 25 P HA 0.136 nan 4.420 nan 0.000 0.267 25 P C 0.183 177.481 177.300 -0.004 0.000 1.200 25 P CA 0.006 63.096 63.100 -0.016 0.000 0.772 25 P CB 0.205 31.897 31.700 -0.014 0.000 0.855 26 M N 1.828 121.430 119.600 0.003 0.000 2.248 26 M HA 0.004 4.474 4.480 -0.017 0.000 0.345 26 M C 0.442 176.753 176.300 0.018 0.000 1.243 26 M CA 0.057 55.363 55.300 0.010 0.000 1.090 26 M CB 0.202 32.812 32.600 0.016 0.000 1.683 26 M HN 0.235 nan 8.290 nan 0.000 0.450 27 E N 3.230 123.439 120.200 0.015 0.000 2.452 27 E HA -0.086 4.254 4.350 -0.017 0.000 0.261 27 E C 0.564 177.186 176.600 0.036 0.000 0.987 27 E CA 0.126 56.535 56.400 0.017 0.000 0.926 27 E CB 0.780 30.486 29.700 0.011 0.000 0.934 27 E HN 0.725 nan 8.360 nan 0.000 0.452 28 M N 3.253 122.874 119.600 0.035 0.000 2.149 28 M HA -0.194 4.276 4.480 -0.017 0.000 0.261 28 M C 1.678 178.039 176.300 0.101 0.000 1.064 28 M CA 2.161 57.505 55.300 0.073 0.000 1.102 28 M CB -0.589 32.021 32.600 0.017 0.000 1.369 28 M HN 0.581 nan 8.290 nan 0.000 0.408 29 S N -1.669 114.065 115.700 0.056 0.000 2.419 29 S HA -0.086 4.373 4.470 -0.017 0.000 0.233 29 S C 1.755 176.375 174.600 0.034 0.000 1.016 29 S CA 1.417 59.644 58.200 0.044 0.000 0.974 29 S CB -0.979 62.234 63.200 0.021 0.000 0.786 29 S HN 0.377 nan 8.310 nan 0.000 0.492 30 V N 1.316 121.251 119.914 0.035 0.000 2.949 30 V HA 0.265 4.374 4.120 -0.017 0.000 0.245 30 V C 2.916 179.036 176.094 0.043 0.000 1.086 30 V CA 0.831 63.144 62.300 0.022 0.000 1.097 30 V CB -0.870 30.960 31.823 0.012 0.000 0.762 30 V HN 0.579 nan 8.190 nan 0.000 0.470 31 A N -0.735 122.134 122.820 0.082 0.000 1.902 31 A HA -0.069 4.241 4.320 -0.017 0.000 0.217 31 A C 1.148 178.869 177.584 0.229 0.000 1.181 31 A CA 1.621 53.734 52.037 0.127 0.000 0.623 31 A CB -0.231 18.848 19.000 0.131 0.000 0.818 31 A HN 0.497 nan 8.150 nan 0.000 0.443 32 F N -1.088 118.894 119.950 0.054 0.000 3.167 32 F HA 0.425 4.941 4.527 -0.017 0.000 0.389 32 F C -2.545 173.284 175.800 0.047 0.000 1.233 32 F CA -1.867 56.168 58.000 0.058 0.000 1.238 32 F CB 1.493 40.567 39.000 0.122 0.000 1.971 32 F HN -0.045 nan 8.300 nan 0.000 0.651 33 P HA -0.111 nan 4.420 nan 0.000 0.223 33 P C 1.323 178.508 177.300 -0.191 0.000 1.151 33 P CA 1.171 64.191 63.100 -0.134 0.000 0.787 33 P CB 0.262 31.878 31.700 -0.141 0.000 0.788 34 Q N -0.564 118.976 119.800 -0.434 0.000 2.046 34 Q HA 0.011 4.340 4.340 -0.017 0.000 0.200 34 Q C 0.763 176.656 176.000 -0.179 0.000 0.975 34 Q CA 0.925 56.507 55.803 -0.368 0.000 0.836 34 Q CB -0.218 28.179 28.738 -0.568 0.000 0.896 34 Q HN 0.161 nan 8.270 nan 0.000 0.428 35 A N 0.844 123.652 122.820 -0.020 0.000 2.337 35 A HA 0.442 4.752 4.320 -0.017 0.000 0.329 35 A C -0.377 177.377 177.584 0.282 0.000 1.146 35 A CA -0.687 51.393 52.037 0.072 0.000 0.800 35 A CB 0.991 19.912 19.000 -0.131 0.000 1.220 35 A HN 0.199 nan 8.150 nan 0.000 0.472 36 T N 1.952 116.621 114.554 0.191 0.000 2.817 36 T HA 0.579 4.919 4.350 -0.017 0.000 0.293 36 T C -2.285 172.515 174.700 0.166 0.000 0.964 36 T CA -1.349 60.843 62.100 0.153 0.000 1.085 36 T CB 0.880 69.788 68.868 0.067 0.000 0.921 36 T HN 0.518 nan 8.240 nan 0.000 0.502 37 P HA 0.319 nan 4.420 nan 0.000 0.279 37 P C 0.724 177.908 177.300 -0.194 0.000 1.282 37 P CA -0.647 62.207 63.100 -0.410 0.000 0.788 37 P CB 0.544 31.870 31.700 -0.622 0.000 1.139 38 A N 0.433 123.120 122.820 -0.222 0.000 2.067 38 A HA -0.125 4.184 4.320 -0.017 0.000 0.219 38 A C 2.206 179.818 177.584 0.048 0.000 1.158 38 A CA 1.772 53.760 52.037 -0.081 0.000 0.661 38 A CB -1.774 17.203 19.000 -0.040 0.000 0.801 38 A HN 0.651 nan 8.150 nan 0.000 0.452 39 S N -0.612 115.083 115.700 -0.009 0.000 2.423 39 S HA -0.117 4.343 4.470 -0.017 0.000 0.238 39 S C 0.815 175.457 174.600 0.070 0.000 1.028 39 S CA 1.664 59.884 58.200 0.034 0.000 1.000 39 S CB -0.856 62.339 63.200 -0.008 0.000 0.797 39 S HN 0.383 nan 8.310 nan 0.000 0.487 40 T N 2.737 117.324 114.554 0.054 0.000 2.929 40 T HA 0.447 4.787 4.350 -0.017 0.000 0.331 40 T C -0.731 174.032 174.700 0.104 0.000 1.120 40 T CA -0.564 61.584 62.100 0.080 0.000 0.973 40 T CB 0.012 68.907 68.868 0.045 0.000 1.036 40 T HN 0.281 nan 8.240 nan 0.000 0.502 41 F N 6.414 126.377 119.950 0.021 0.000 2.529 41 F HA 0.285 4.802 4.527 -0.016 0.000 0.365 41 F C -1.464 174.365 175.800 0.048 0.000 1.102 41 F CA -1.861 56.158 58.000 0.032 0.000 1.271 41 F CB 0.588 39.606 39.000 0.030 0.000 1.120 41 F HN 0.339 nan 8.300 nan 0.000 0.579 42 P HA 0.050 nan 4.420 nan 0.000 0.266 42 P C -2.660 174.668 177.300 0.046 0.000 1.193 42 P CA -0.840 62.155 63.100 -0.174 0.000 0.770 42 P CB -0.279 31.231 31.700 -0.317 0.000 0.836 43 P HA 0.043 nan 4.420 nan 0.000 0.274 43 P C -0.328 177.036 177.300 0.108 0.000 1.246 43 P CA -0.418 62.743 63.100 0.103 0.000 0.795 43 P CB 0.607 32.348 31.700 0.068 0.000 1.006 44 C N 2.520 121.893 119.300 0.123 0.000 2.520 44 C HA 0.246 4.696 4.460 -0.017 0.000 0.369 44 C C 1.714 176.749 174.990 0.076 0.000 1.244 44 C CA 0.592 59.688 59.018 0.130 0.000 1.677 44 C CB -2.007 25.817 27.740 0.139 0.000 2.324 44 C HN 0.688 nan 8.230 nan 0.000 0.557 45 T N 0.239 114.837 114.554 0.073 0.000 2.975 45 T HA 0.001 4.341 4.350 -0.017 0.000 0.257 45 T C 1.688 176.437 174.700 0.081 0.000 1.003 45 T CA 0.642 62.743 62.100 0.000 0.000 0.932 45 T CB -0.219 68.461 68.868 -0.314 0.000 1.087 45 T HN 0.735 nan 8.240 nan 0.000 0.512 46 S N 1.809 117.599 115.700 0.150 0.000 2.382 46 S HA -0.119 4.341 4.470 -0.017 0.000 0.228 46 S C 1.152 175.716 174.600 -0.060 0.000 1.027 46 S CA 0.791 58.952 58.200 -0.064 0.000 0.991 46 S CB -0.862 62.417 63.200 0.132 0.000 0.823 46 S HN 0.396 nan 8.310 nan 0.000 0.469 47 D N 0.775 121.196 120.400 0.034 0.000 2.598 47 D HA -0.004 4.626 4.640 -0.017 0.000 0.231 47 D C 0.105 176.291 176.300 -0.189 0.000 1.127 47 D CA -0.189 53.767 54.000 -0.074 0.000 1.126 47 D CB -0.473 40.337 40.800 0.016 0.000 1.124 47 D HN 0.474 nan 8.370 nan 0.000 0.485 48 Y N 2.111 122.177 120.300 -0.391 0.000 2.517 48 Y HA -0.003 4.537 4.550 -0.017 0.000 0.281 48 Y C 0.257 176.085 175.900 -0.119 0.000 1.125 48 Y CA 0.557 58.516 58.100 -0.235 0.000 1.283 48 Y CB 0.151 38.481 38.460 -0.217 0.000 1.042 48 Y HN 0.199 nan 8.280 nan 0.000 0.547 49 Y N 0.967 120.789 120.300 -0.798 0.000 2.756 49 Y HA 0.231 4.770 4.550 -0.018 0.000 0.300 49 Y C 0.361 175.810 175.900 -0.751 0.000 1.113 49 Y CA -0.776 56.863 58.100 -0.768 0.000 1.291 49 Y CB -1.610 36.491 38.460 -0.598 0.000 1.175 49 Y HN 0.220 nan 8.280 nan 0.000 0.534 50 H N 0.049 118.765 119.070 -0.590 0.000 2.415 50 H HA -0.260 4.287 4.556 -0.016 0.000 0.323 50 H C 0.412 175.562 175.328 -0.296 0.000 1.035 50 H CA 0.276 56.099 56.048 -0.376 0.000 1.098 50 H CB -1.050 28.562 29.762 -0.251 0.000 1.575 50 H HN 0.489 nan 8.280 nan 0.000 0.387 51 F N 0.496 120.245 119.950 -0.334 0.000 2.494 51 F HA -0.180 4.337 4.527 -0.017 0.000 0.298 51 F C 2.187 177.800 175.800 -0.312 0.000 1.106 51 F CA 0.476 58.195 58.000 -0.468 0.000 1.452 51 F CB -0.094 38.333 39.000 -0.956 0.000 1.085 51 F HN 0.305 nan 8.300 nan 0.000 0.569 52 N N 0.338 118.904 118.700 -0.224 0.000 2.381 52 N HA -0.147 4.583 4.740 -0.017 0.000 0.182 52 N C 1.203 176.599 175.510 -0.190 0.000 1.025 52 N CA 0.893 53.830 53.050 -0.188 0.000 0.888 52 N CB -0.424 37.915 38.487 -0.245 0.000 0.965 52 N HN 0.218 nan 8.380 nan 0.000 0.438 53 D N -0.082 120.144 120.400 -0.290 0.000 2.264 53 D HA -0.036 4.594 4.640 -0.017 0.000 0.208 53 D C 1.105 177.376 176.300 -0.050 0.000 0.966 53 D CA 0.582 54.499 54.000 -0.138 0.000 0.864 53 D CB 0.148 40.883 40.800 -0.109 0.000 0.933 53 D HN 0.336 nan 8.370 nan 0.000 0.499 54 L N -0.006 121.188 121.223 -0.049 0.000 2.685 54 L HA 0.168 4.497 4.340 -0.017 0.000 0.233 54 L C -0.320 176.679 176.870 0.215 0.000 1.173 54 L CA -0.137 54.690 54.840 -0.022 0.000 0.961 54 L CB 0.328 42.102 42.059 -0.475 0.000 1.217 54 L HN -0.152 nan 8.230 nan 0.000 0.478 55 L N -0.129 121.185 121.223 0.152 0.000 2.386 55 L HA 0.414 4.744 4.340 -0.017 0.000 0.271 55 L C 0.598 177.532 176.870 0.106 0.000 0.993 55 L CA -0.328 54.610 54.840 0.163 0.000 0.819 55 L CB 1.953 44.099 42.059 0.145 0.000 1.294 55 L HN 0.031 nan 8.230 nan 0.000 0.414 56 T N 0.039 114.653 114.554 0.100 0.000 2.813 56 T HA 0.310 4.650 4.350 -0.017 0.000 0.297 56 T C -1.937 172.792 174.700 0.049 0.000 1.036 56 T CA -1.275 60.866 62.100 0.069 0.000 1.044 56 T CB 0.803 69.707 68.868 0.060 0.000 0.993 56 T HN 0.439 nan 8.240 nan 0.000 0.535 57 P HA -0.159 nan 4.420 nan 0.000 0.215 57 P C 1.682 178.999 177.300 0.027 0.000 1.157 57 P CA 1.243 64.361 63.100 0.030 0.000 0.874 57 P CB -0.017 31.698 31.700 0.026 0.000 0.790 58 E N 0.320 120.534 120.200 0.023 0.000 2.274 58 E HA -0.176 4.164 4.350 -0.017 0.000 0.194 58 E C 1.582 178.191 176.600 0.015 0.000 0.996 58 E CA 1.108 57.518 56.400 0.017 0.000 0.840 58 E CB -0.789 28.919 29.700 0.012 0.000 0.772 58 E HN 0.366 nan 8.360 nan 0.000 0.491 59 E N 0.975 121.188 120.200 0.022 0.000 2.107 59 E HA -0.129 4.210 4.350 -0.017 0.000 0.191 59 E C 2.226 178.844 176.600 0.030 0.000 0.982 59 E CA 0.873 57.285 56.400 0.020 0.000 0.809 59 E CB 0.014 29.736 29.700 0.037 0.000 0.756 59 E HN 0.348 nan 8.360 nan 0.000 0.459 60 Q N 0.385 120.208 119.800 0.039 0.000 2.050 60 Q HA -0.153 4.177 4.340 -0.017 0.000 0.202 60 Q C 2.278 178.298 176.000 0.034 0.000 0.980 60 Q CA 1.432 57.260 55.803 0.042 0.000 0.840 60 Q CB -0.208 28.552 28.738 0.036 0.000 0.898 60 Q HN 0.232 nan 8.270 nan 0.000 0.424 61 A N 0.693 123.528 122.820 0.026 0.000 1.948 61 A HA -0.217 4.093 4.320 -0.017 0.000 0.220 61 A C 2.007 179.602 177.584 0.018 0.000 1.177 61 A CA 1.414 53.464 52.037 0.022 0.000 0.636 61 A CB -0.661 18.350 19.000 0.018 0.000 0.815 61 A HN 0.350 nan 8.150 nan 0.000 0.449 62 I N -1.613 118.964 120.570 0.012 0.000 2.353 62 I HA -0.170 3.989 4.170 -0.017 0.000 0.248 62 I C 2.668 178.790 176.117 0.009 0.000 1.119 62 I CA 1.102 62.404 61.300 0.004 0.000 1.417 62 I CB -0.263 37.731 38.000 -0.011 0.000 1.078 62 I HN 0.336 nan 8.210 nan 0.000 0.421 63 R N 0.959 121.471 120.500 0.021 0.000 2.080 63 R HA -0.245 4.085 4.340 -0.017 0.000 0.236 63 R C 2.615 178.940 176.300 0.041 0.000 1.137 63 R CA 2.228 58.352 56.100 0.039 0.000 0.943 63 R CB -0.232 30.110 30.300 0.069 0.000 0.846 63 R HN 0.064 nan 8.270 nan 0.000 0.431 64 K N 1.033 121.457 120.400 0.040 0.000 2.044 64 K HA -0.174 4.136 4.320 -0.017 0.000 0.210 64 K C 2.076 178.692 176.600 0.026 0.000 1.049 64 K CA 1.903 58.213 56.287 0.038 0.000 0.927 64 K CB -0.404 32.117 32.500 0.036 0.000 0.713 64 K HN 0.263 nan 8.250 nan 0.000 0.443 65 K N 0.116 120.528 120.400 0.019 0.000 2.009 65 K HA -0.090 4.220 4.320 -0.017 0.000 0.210 65 K C 2.162 178.766 176.600 0.006 0.000 1.049 65 K CA 2.057 58.351 56.287 0.013 0.000 0.929 65 K CB -0.610 31.896 32.500 0.010 0.000 0.714 65 K HN 0.277 nan 8.250 nan 0.000 0.440 66 V N 1.332 121.247 119.914 0.003 0.000 2.358 66 V HA -0.233 3.877 4.120 -0.017 0.000 0.246 66 V C 2.591 178.674 176.094 -0.018 0.000 1.047 66 V CA 2.035 64.331 62.300 -0.007 0.000 1.035 66 V CB -0.637 31.182 31.823 -0.007 0.000 0.658 66 V HN 0.376 nan 8.190 nan 0.000 0.452 67 R N 1.132 121.629 120.500 -0.005 0.000 2.112 67 R HA -0.252 4.078 4.340 -0.017 0.000 0.242 67 R C 2.130 178.414 176.300 -0.026 0.000 1.137 67 R CA 2.509 58.602 56.100 -0.012 0.000 0.944 67 R CB -0.591 29.726 30.300 0.028 0.000 0.857 67 R HN 0.629 nan 8.270 nan 0.000 0.435 68 E N -0.597 119.601 120.200 -0.003 0.000 2.072 68 E HA -0.196 4.144 4.350 -0.017 0.000 0.191 68 E C 2.260 178.853 176.600 -0.012 0.000 0.985 68 E CA 1.206 57.608 56.400 0.003 0.000 0.801 68 E CB -0.322 29.387 29.700 0.015 0.000 0.750 68 E HN 0.491 nan 8.360 nan 0.000 0.452 69 C N 0.816 120.105 119.300 -0.018 0.000 2.429 69 C HA -0.111 4.339 4.460 -0.017 0.000 0.277 69 C C 2.558 177.518 174.990 -0.050 0.000 1.262 69 C CA 0.586 59.589 59.018 -0.025 0.000 1.733 69 C CB -0.591 27.137 27.740 -0.020 0.000 2.010 69 C HN 0.384 nan 8.230 nan 0.000 0.483 70 M N 0.471 120.025 119.600 -0.076 0.000 2.175 70 M HA -0.078 4.392 4.480 -0.017 0.000 0.264 70 M C 2.014 178.220 176.300 -0.156 0.000 1.063 70 M CA 1.594 56.819 55.300 -0.126 0.000 1.119 70 M CB -1.490 31.011 32.600 -0.165 0.000 1.377 70 M HN 0.534 nan 8.290 nan 0.000 0.415 71 E N 0.114 120.230 120.200 -0.140 0.000 2.152 71 E HA -0.199 4.141 4.350 -0.017 0.000 0.192 71 E C 1.969 178.561 176.600 -0.013 0.000 0.983 71 E CA 1.144 57.485 56.400 -0.097 0.000 0.818 71 E CB 0.020 29.707 29.700 -0.022 0.000 0.758 71 E HN 0.456 nan 8.360 nan 0.000 0.467 72 K N 0.677 121.070 120.400 -0.011 0.000 2.166 72 K HA -0.023 4.287 4.320 -0.017 0.000 0.201 72 K C 1.715 178.321 176.600 0.011 0.000 1.052 72 K CA 1.007 57.301 56.287 0.012 0.000 0.969 72 K CB 0.398 32.907 32.500 0.014 0.000 0.761 72 K HN -0.116 nan 8.250 nan 0.000 0.459 73 E N 0.108 120.301 120.200 -0.012 0.000 2.244 73 E HA 0.045 4.385 4.350 -0.017 0.000 0.196 73 E C 1.971 178.555 176.600 -0.027 0.000 0.939 73 E CA 0.826 57.219 56.400 -0.013 0.000 0.884 73 E CB 0.471 30.147 29.700 -0.039 0.000 0.850 73 E HN 0.169 nan 8.360 nan 0.000 0.481 74 V N 1.434 121.312 119.914 -0.060 0.000 2.672 74 V HA 0.067 4.177 4.120 -0.017 0.000 0.242 74 V C 2.419 178.497 176.094 -0.026 0.000 1.059 74 V CA 1.197 63.451 62.300 -0.076 0.000 1.081 74 V CB -0.587 31.163 31.823 -0.122 0.000 0.752 74 V HN 0.150 nan 8.190 nan 0.000 0.472 75 A N 1.360 124.162 122.820 -0.029 0.000 1.884 75 A HA -0.185 4.125 4.320 -0.017 0.000 0.219 75 A C 0.459 178.084 177.584 0.068 0.000 1.197 75 A CA 2.542 54.600 52.037 0.035 0.000 0.637 75 A CB -2.072 16.976 19.000 0.081 0.000 0.827 75 A HN 0.537 nan 8.150 nan 0.000 0.450 76 P HA -0.073 nan 4.420 nan 0.000 0.225 76 P C 0.881 178.230 177.300 0.081 0.000 1.148 76 P CA 1.235 64.373 63.100 0.064 0.000 0.779 76 P CB -0.080 31.657 31.700 0.061 0.000 0.780 77 I N -5.730 114.912 120.570 0.119 0.000 4.154 77 I HA 0.204 4.364 4.170 -0.017 0.000 0.334 77 I C 1.789 178.065 176.117 0.266 0.000 1.371 77 I CA 0.065 61.491 61.300 0.210 0.000 1.110 77 I CB -1.248 36.963 38.000 0.352 0.000 1.085 77 I HN -0.210 nan 8.210 nan 0.000 0.398 78 M N -0.280 119.415 119.600 0.158 0.000 2.296 78 M HA 0.008 4.477 4.480 -0.017 0.000 0.265 78 M C 1.634 178.044 176.300 0.184 0.000 1.064 78 M CA 1.817 57.209 55.300 0.154 0.000 1.109 78 M CB -1.354 31.282 32.600 0.060 0.000 1.396 78 M HN 0.152 nan 8.290 nan 0.000 0.430 79 T N 2.196 116.820 114.554 0.117 0.000 2.622 79 T HA -0.198 4.142 4.350 -0.017 0.000 0.266 79 T C 1.664 176.467 174.700 0.171 0.000 1.047 79 T CA 2.341 64.504 62.100 0.104 0.000 1.159 79 T CB -0.445 68.437 68.868 0.024 0.000 0.863 79 T HN 0.786 nan 8.240 nan 0.000 0.422 80 E N 0.195 120.450 120.200 0.092 0.000 2.106 80 E HA -0.161 4.178 4.350 -0.017 0.000 0.192 80 E C 1.901 178.487 176.600 -0.023 0.000 0.984 80 E CA 1.216 57.614 56.400 -0.004 0.000 0.806 80 E CB -0.640 28.982 29.700 -0.129 0.000 0.750 80 E HN 0.612 nan 8.360 nan 0.000 0.458 81 Y N -0.469 119.888 120.300 0.095 0.000 2.220 81 Y HA -0.114 4.426 4.550 -0.016 0.000 0.291 81 Y C 2.121 178.086 175.900 0.108 0.000 1.129 81 Y CA 1.228 59.370 58.100 0.071 0.000 1.161 81 Y CB -0.469 38.001 38.460 0.016 0.000 0.997 81 Y HN 0.156 nan 8.280 nan 0.000 0.522 82 W N 1.582 122.967 121.300 0.142 0.000 2.335 82 W HA -0.262 4.387 4.660 -0.018 0.000 0.311 82 W C 2.491 179.055 176.519 0.076 0.000 1.213 82 W CA 2.309 59.711 57.345 0.094 0.000 1.274 82 W CB -0.187 29.319 29.460 0.075 0.000 1.148 82 W HN 0.149 nan 8.180 nan 0.000 0.498 83 E N 0.755 121.161 120.200 0.343 0.000 2.110 83 E HA -0.225 4.114 4.350 -0.017 0.000 0.193 83 E C 1.694 178.294 176.600 -0.001 0.000 0.988 83 E CA 1.887 58.389 56.400 0.168 0.000 0.804 83 E CB -0.409 29.407 29.700 0.193 0.000 0.745 83 E HN 0.210 nan 8.360 nan 0.000 0.458 84 K N -0.573 119.833 120.400 0.010 0.000 2.444 84 K HA 0.271 4.581 4.320 -0.017 0.000 0.193 84 K C 0.358 176.950 176.600 -0.012 0.000 1.024 84 K CA 0.461 56.742 56.287 -0.010 0.000 1.077 84 K CB 0.205 32.695 32.500 -0.017 0.000 0.833 84 K HN 0.240 nan 8.250 nan 0.000 0.517 85 A N 1.726 124.509 122.820 -0.061 0.000 2.832 85 A HA -0.237 4.073 4.320 -0.017 0.000 0.280 85 A C -0.307 177.309 177.584 0.054 0.000 1.464 85 A CA 1.169 53.166 52.037 -0.067 0.000 0.804 85 A CB -1.812 17.139 19.000 -0.081 0.000 1.020 85 A HN 0.478 nan 8.150 nan 0.000 0.563 86 E N -1.588 118.686 120.200 0.124 0.000 2.212 86 E HA 0.634 4.974 4.350 -0.017 0.000 0.270 86 E C -0.418 176.298 176.600 0.192 0.000 0.956 86 E CA -0.873 55.654 56.400 0.212 0.000 0.825 86 E CB 1.034 30.905 29.700 0.284 0.000 1.167 86 E HN 0.435 nan 8.360 nan 0.000 0.400 87 F N 3.784 123.698 119.950 -0.060 0.000 2.396 87 F HA 0.265 4.781 4.527 -0.018 0.000 0.343 87 F C -1.905 173.558 175.800 -0.562 0.000 1.104 87 F CA -2.247 55.499 58.000 -0.424 0.000 1.161 87 F CB 0.992 39.484 39.000 -0.847 0.000 1.146 87 F HN 0.191 nan 8.300 nan 0.000 0.522 88 P HA 0.122 nan 4.420 nan 0.000 0.262 88 P C 0.065 176.957 177.300 -0.680 0.000 1.620 88 P CA 0.185 62.636 63.100 -1.081 0.000 1.089 88 P CB -0.104 30.793 31.700 -1.339 0.000 1.601 89 F N 1.590 121.447 119.950 -0.155 0.000 2.259 89 F HA -0.158 4.359 4.527 -0.017 0.000 0.298 89 F C 2.734 178.484 175.800 -0.085 0.000 1.088 89 F CA 1.212 59.176 58.000 -0.059 0.000 1.358 89 F CB -0.735 38.230 39.000 -0.058 0.000 1.040 89 F HN 0.449 nan 8.300 nan 0.000 0.505 90 H N -0.543 118.555 119.070 0.046 0.000 2.543 90 H HA -0.120 4.427 4.556 -0.016 0.000 0.286 90 H C 1.854 177.157 175.328 -0.041 0.000 1.037 90 H CA 1.278 57.334 56.048 0.014 0.000 1.250 90 H CB -0.510 29.265 29.762 0.021 0.000 1.373 90 H HN 0.332 nan 8.280 nan 0.000 0.580 91 I N 2.383 122.542 120.570 -0.685 0.000 3.427 91 I HA -0.132 4.028 4.170 -0.017 0.000 0.288 91 I C 2.463 178.421 176.117 -0.266 0.000 1.249 91 I CA 0.959 61.901 61.300 -0.598 0.000 1.421 91 I CB -0.200 37.372 38.000 -0.713 0.000 1.086 91 I HN 0.452 nan 8.210 nan 0.000 0.448 92 T N -1.217 113.242 114.554 -0.158 0.000 2.788 92 T HA -0.008 4.332 4.350 -0.017 0.000 0.268 92 T C -0.320 174.402 174.700 0.036 0.000 1.044 92 T CA 0.998 63.090 62.100 -0.012 0.000 1.139 92 T CB -1.746 67.170 68.868 0.079 0.000 0.867 92 T HN 0.157 nan 8.240 nan 0.000 0.454 93 P HA 0.041 nan 4.420 nan 0.000 0.219 93 P C 1.660 178.972 177.300 0.020 0.000 1.150 93 P CA 0.863 63.986 63.100 0.038 0.000 0.814 93 P CB -0.041 31.683 31.700 0.041 0.000 0.787 94 K N -0.292 120.101 120.400 -0.011 0.000 2.097 94 K HA -0.038 4.272 4.320 -0.017 0.000 0.206 94 K C 2.016 178.612 176.600 -0.007 0.000 1.049 94 K CA 1.087 57.364 56.287 -0.017 0.000 0.933 94 K CB -0.999 31.472 32.500 -0.049 0.000 0.717 94 K HN 0.274 nan 8.250 nan 0.000 0.442 95 L N -0.386 120.836 121.223 -0.001 0.000 2.217 95 L HA -0.054 4.276 4.340 -0.017 0.000 0.211 95 L C 2.320 179.218 176.870 0.046 0.000 1.107 95 L CA 1.105 55.963 54.840 0.030 0.000 0.783 95 L CB -0.531 41.574 42.059 0.076 0.000 0.919 95 L HN 0.214 nan 8.230 nan 0.000 0.442 96 G N -0.683 108.148 108.800 0.052 0.000 2.511 96 G HA2 -0.074 3.875 3.960 -0.017 0.000 0.217 96 G HA3 -0.074 3.875 3.960 -0.017 0.000 0.217 96 G C 1.654 176.579 174.900 0.041 0.000 1.133 96 G CA 0.624 45.757 45.100 0.054 0.000 0.792 96 G HN 0.420 nan 8.290 nan 0.000 0.539 97 A N 0.232 123.071 122.820 0.032 0.000 2.119 97 A HA 0.310 4.620 4.320 -0.017 0.000 0.216 97 A C 2.208 179.804 177.584 0.021 0.000 1.152 97 A CA 0.714 52.767 52.037 0.026 0.000 0.708 97 A CB -0.214 18.799 19.000 0.021 0.000 0.805 97 A HN 0.356 nan 8.150 nan 0.000 0.460 98 M N -1.104 118.508 119.600 0.019 0.000 2.476 98 M HA 0.066 4.535 4.480 -0.017 0.000 0.262 98 M C 1.347 177.655 176.300 0.014 0.000 1.079 98 M CA 1.018 56.326 55.300 0.013 0.000 1.104 98 M CB -0.002 32.604 32.600 0.010 0.000 1.409 98 M HN 0.603 nan 8.290 nan 0.000 0.467 99 G N 0.802 109.614 108.800 0.020 0.000 2.295 99 G HA2 -0.208 3.741 3.960 -0.017 0.000 0.287 99 G HA3 -0.208 3.741 3.960 -0.017 0.000 0.287 99 G C 0.479 175.386 174.900 0.012 0.000 1.055 99 G CA 0.375 45.486 45.100 0.019 0.000 0.922 99 G HN 0.558 nan 8.290 nan 0.000 0.503 100 V N -3.973 115.949 119.914 0.012 0.000 3.379 100 V HA 0.759 4.869 4.120 -0.017 0.000 0.249 100 V C 1.498 177.595 176.094 0.005 0.000 1.184 100 V CA 1.219 63.519 62.300 -0.000 0.000 1.106 100 V CB 0.087 31.906 31.823 -0.008 0.000 0.826 100 V HN 1.707 nan 8.190 nan 0.000 0.465 101 A N 0.781 123.618 122.820 0.028 0.000 2.454 101 A HA 0.599 4.909 4.320 -0.017 0.000 0.260 101 A C 1.375 178.991 177.584 0.053 0.000 1.106 101 A CA 0.754 52.825 52.037 0.057 0.000 0.780 101 A CB -0.341 18.714 19.000 0.092 0.000 1.044 101 A HN 1.873 nan 8.150 nan 0.000 0.498 102 G N 1.345 110.160 108.800 0.026 0.000 2.316 102 G HA2 0.235 4.185 3.960 -0.017 0.000 0.203 102 G HA3 0.235 4.185 3.960 -0.017 0.000 0.203 102 G C 1.663 176.552 174.900 -0.018 0.000 0.999 102 G CA 0.729 45.832 45.100 0.005 0.000 0.649 102 G HN 2.755 nan 8.290 nan 0.000 0.489 103 G N 0.213 108.996 108.800 -0.028 0.000 2.611 103 G HA2 -0.040 3.910 3.960 -0.017 0.000 0.301 103 G HA3 -0.040 3.910 3.960 -0.017 0.000 0.301 103 G C 1.326 176.205 174.900 -0.036 0.000 1.233 103 G CA 2.437 47.507 45.100 -0.050 0.000 0.993 103 G HN 2.097 nan 8.290 nan 0.000 0.553 104 S N -0.076 115.601 115.700 -0.039 0.000 2.634 104 S HA 0.469 4.929 4.470 -0.017 0.000 0.221 104 S C 0.962 175.570 174.600 0.013 0.000 0.952 104 S CA 0.337 58.529 58.200 -0.013 0.000 0.930 104 S CB -0.095 63.101 63.200 -0.006 0.000 0.780 104 S HN 0.675 nan 8.310 nan 0.000 0.498 105 I N 3.217 123.796 120.570 0.014 0.000 2.581 105 I HA 0.059 4.218 4.170 -0.017 0.000 0.285 105 I C 0.374 176.529 176.117 0.064 0.000 1.129 105 I CA 0.037 61.365 61.300 0.046 0.000 1.397 105 I CB 0.388 38.415 38.000 0.045 0.000 1.399 105 I HN 0.013 nan 8.210 nan 0.000 0.537 106 K N 6.173 126.617 120.400 0.074 0.000 2.297 106 K HA 0.461 4.771 4.320 -0.017 0.000 0.286 106 K C 0.635 177.267 176.600 0.053 0.000 1.053 106 K CA 0.062 56.377 56.287 0.047 0.000 0.940 106 K CB 0.984 33.499 32.500 0.026 0.000 1.019 106 K HN 0.927 nan 8.250 nan 0.000 0.475 107 G N 2.093 110.887 108.800 -0.010 0.000 2.642 107 G HA2 -0.336 3.614 3.960 -0.017 0.000 0.231 107 G HA3 -0.336 3.614 3.960 -0.017 0.000 0.231 107 G C -0.373 174.530 174.900 0.005 0.000 1.338 107 G CA -0.040 44.990 45.100 -0.116 0.000 0.883 107 G HN 0.696 nan 8.290 nan 0.000 0.570 108 Y N -0.992 119.305 120.300 -0.006 0.000 3.491 108 Y HA -0.083 4.460 4.550 -0.011 0.000 0.215 108 Y C 2.300 178.201 175.900 0.002 0.000 1.219 108 Y CA 2.161 60.258 58.100 -0.005 0.000 1.485 108 Y CB -1.671 36.785 38.460 -0.008 0.000 1.450 108 Y HN 2.686 nan 8.280 nan 0.000 0.603 109 G N -2.553 106.296 108.800 0.082 0.000 2.159 109 G HA2 -0.345 3.605 3.960 -0.017 0.000 0.256 109 G HA3 -0.345 3.605 3.960 -0.017 0.000 0.256 109 G C 0.290 175.228 174.900 0.064 0.000 0.977 109 G CA -0.109 45.030 45.100 0.065 0.000 0.652 109 G HN 0.638 nan 8.290 nan 0.000 0.531 110 C N -0.017 119.326 119.300 0.071 0.000 2.347 110 C HA 0.602 5.052 4.460 -0.017 0.000 0.366 110 C C 0.121 175.131 174.990 0.034 0.000 1.241 110 C CA -0.450 58.602 59.018 0.057 0.000 2.360 110 C CB 1.281 29.063 27.740 0.069 0.000 2.290 110 C HN 0.315 nan 8.230 nan 0.000 0.587 111 P HA 0.136 nan 4.420 nan 0.000 0.224 111 P C 0.750 178.054 177.300 0.007 0.000 1.157 111 P CA 1.336 64.444 63.100 0.013 0.000 0.799 111 P CB -0.019 31.686 31.700 0.008 0.000 0.809 112 G N 0.256 109.061 108.800 0.009 0.000 2.350 112 G HA2 -0.241 3.709 3.960 -0.017 0.000 0.298 112 G HA3 -0.241 3.709 3.960 -0.017 0.000 0.298 112 G C -0.128 174.771 174.900 -0.002 0.000 1.037 112 G CA -0.110 44.994 45.100 0.006 0.000 1.074 112 G HN 0.259 nan 8.290 nan 0.000 0.511 113 L N 0.185 121.402 121.223 -0.010 0.000 2.468 113 L HA 0.586 4.916 4.340 -0.017 0.000 0.254 113 L C 1.573 178.430 176.870 -0.021 0.000 1.171 113 L CA -0.344 54.484 54.840 -0.019 0.000 0.809 113 L CB 0.816 42.855 42.059 -0.033 0.000 1.155 113 L HN 0.494 nan 8.230 nan 0.000 0.473 114 S N -0.068 115.616 115.700 -0.026 0.000 2.600 114 S HA 0.083 4.543 4.470 -0.017 0.000 0.265 114 S C 0.898 175.469 174.600 -0.049 0.000 1.325 114 S CA -0.499 57.687 58.200 -0.024 0.000 1.002 114 S CB 0.869 64.057 63.200 -0.020 0.000 0.921 114 S HN 0.535 nan 8.310 nan 0.000 0.554 115 I N 1.436 121.988 120.570 -0.031 0.000 2.286 115 I HA -0.123 4.036 4.170 -0.017 0.000 0.248 115 I C 2.415 178.431 176.117 -0.169 0.000 1.115 115 I CA 1.839 63.094 61.300 -0.075 0.000 1.392 115 I CB -0.777 37.234 38.000 0.019 0.000 1.065 115 I HN 0.910 nan 8.210 nan 0.000 0.418 116 T N 0.612 115.079 114.554 -0.144 0.000 2.777 116 T HA -0.102 4.237 4.350 -0.017 0.000 0.266 116 T C 1.989 176.531 174.700 -0.263 0.000 1.040 116 T CA 1.243 63.216 62.100 -0.212 0.000 1.141 116 T CB -0.557 68.267 68.868 -0.073 0.000 0.868 116 T HN 0.486 nan 8.240 nan 0.000 0.444 117 A N 2.507 125.234 122.820 -0.155 0.000 1.873 117 A HA -0.234 4.076 4.320 -0.017 0.000 0.218 117 A C 2.254 179.726 177.584 -0.187 0.000 1.193 117 A CA 2.048 54.005 52.037 -0.134 0.000 0.629 117 A CB -1.000 17.956 19.000 -0.074 0.000 0.826 117 A HN 0.436 nan 8.150 nan 0.000 0.447 118 N N 0.193 118.781 118.700 -0.188 0.000 2.137 118 N HA -0.138 4.592 4.740 -0.017 0.000 0.190 118 N C 1.735 177.066 175.510 -0.299 0.000 1.017 118 N CA 1.867 54.799 53.050 -0.196 0.000 0.859 118 N CB -0.453 37.933 38.487 -0.169 0.000 1.002 118 N HN 0.429 nan 8.380 nan 0.000 0.428 119 A N 0.506 123.024 122.820 -0.504 0.000 1.855 119 A HA -0.074 4.236 4.320 -0.017 0.000 0.215 119 A C 2.138 179.150 177.584 -0.952 0.000 1.191 119 A CA 1.644 53.113 52.037 -0.947 0.000 0.613 119 A CB -0.746 17.269 19.000 -1.642 0.000 0.829 119 A HN 0.422 nan 8.150 nan 0.000 0.442 120 I N -1.767 118.320 120.570 -0.805 0.000 2.676 120 I HA 0.088 4.248 4.170 -0.017 0.000 0.259 120 I C 2.259 178.293 176.117 -0.139 0.000 1.194 120 I CA 1.208 62.267 61.300 -0.401 0.000 1.473 120 I CB -0.769 37.116 38.000 -0.191 0.000 1.096 120 I HN 0.141 nan 8.210 nan 0.000 0.443 121 A N 1.047 123.773 122.820 -0.156 0.000 1.930 121 A HA -0.110 4.200 4.320 -0.017 0.000 0.217 121 A C 2.354 179.913 177.584 -0.042 0.000 1.175 121 A CA 2.184 54.178 52.037 -0.073 0.000 0.627 121 A CB -1.368 17.588 19.000 -0.074 0.000 0.815 121 A HN 0.479 nan 8.150 nan 0.000 0.443 122 T N 0.399 114.910 114.554 -0.071 0.000 2.759 122 T HA -0.043 4.297 4.350 -0.017 0.000 0.269 122 T C 2.160 176.910 174.700 0.084 0.000 1.042 122 T CA 1.585 63.687 62.100 0.003 0.000 1.140 122 T CB -0.360 68.507 68.868 -0.002 0.000 0.864 122 T HN 0.581 nan 8.240 nan 0.000 0.455 123 A N 1.529 124.420 122.820 0.119 0.000 1.872 123 A HA -0.043 4.266 4.320 -0.017 0.000 0.214 123 A C 2.316 179.992 177.584 0.153 0.000 1.187 123 A CA 0.953 53.125 52.037 0.225 0.000 0.614 123 A CB -0.304 18.940 19.000 0.408 0.000 0.826 123 A HN 0.271 nan 8.150 nan 0.000 0.442 124 E N -0.007 120.255 120.200 0.104 0.000 2.204 124 E HA -0.109 4.231 4.350 -0.017 0.000 0.194 124 E C 1.899 178.507 176.600 0.014 0.000 0.989 124 E CA 0.782 57.222 56.400 0.067 0.000 0.824 124 E CB -0.288 29.442 29.700 0.049 0.000 0.756 124 E HN 0.737 nan 8.360 nan 0.000 0.477 125 I N 0.789 121.371 120.570 0.020 0.000 2.193 125 I HA -0.207 3.953 4.170 -0.017 0.000 0.240 125 I C 2.467 178.594 176.117 0.017 0.000 1.084 125 I CA 1.029 62.332 61.300 0.005 0.000 1.365 125 I CB -0.332 37.684 38.000 0.027 0.000 1.064 125 I HN -0.021 nan 8.210 nan 0.000 0.410 126 A N 0.644 123.502 122.820 0.063 0.000 1.972 126 A HA -0.237 4.073 4.320 -0.017 0.000 0.219 126 A C 2.410 180.042 177.584 0.080 0.000 1.169 126 A CA 1.537 53.623 52.037 0.083 0.000 0.635 126 A CB -0.689 18.381 19.000 0.116 0.000 0.810 126 A HN 0.344 nan 8.150 nan 0.000 0.446 127 R N -0.441 120.108 120.500 0.082 0.000 2.096 127 R HA -0.138 4.192 4.340 -0.017 0.000 0.240 127 R C 1.847 178.186 176.300 0.066 0.000 1.139 127 R CA 2.154 58.325 56.100 0.117 0.000 0.952 127 R CB -0.321 30.055 30.300 0.128 0.000 0.854 127 R HN 0.345 nan 8.270 nan 0.000 0.436 128 V N -0.495 119.323 119.914 -0.160 0.000 2.379 128 V HA -0.049 4.060 4.120 -0.017 0.000 0.243 128 V C 0.298 176.344 176.094 -0.081 0.000 1.035 128 V CA 1.548 63.631 62.300 -0.362 0.000 1.035 128 V CB -0.213 31.250 31.823 -0.600 0.000 0.673 128 V HN 0.405 nan 8.190 nan 0.000 0.457 129 D N -2.148 118.225 120.400 -0.046 0.000 2.764 129 D HA 0.549 5.179 4.640 -0.017 0.000 0.227 129 D C 0.494 176.825 176.300 0.052 0.000 1.347 129 D CA 0.337 54.340 54.000 0.004 0.000 0.953 129 D CB 1.740 42.532 40.800 -0.013 0.000 1.476 129 D HN 0.093 nan 8.370 nan 0.000 0.585 130 A N 2.348 125.219 122.820 0.084 0.000 1.930 130 A HA -0.086 4.224 4.320 -0.017 0.000 0.217 130 A C 2.059 179.746 177.584 0.172 0.000 1.175 130 A CA 1.498 53.610 52.037 0.125 0.000 0.627 130 A CB -0.410 18.665 19.000 0.124 0.000 0.815 130 A HN 0.514 nan 8.150 nan 0.000 0.443 131 S N -0.822 114.995 115.700 0.196 0.000 2.359 131 S HA -0.221 4.239 4.470 -0.017 0.000 0.224 131 S C 1.974 176.704 174.600 0.217 0.000 1.035 131 S CA 1.552 59.890 58.200 0.229 0.000 1.018 131 S CB -0.680 62.658 63.200 0.231 0.000 0.876 131 S HN 0.738 nan 8.310 nan 0.000 0.448 132 C N 1.765 121.140 119.300 0.124 0.000 2.413 132 C HA -0.078 4.372 4.460 -0.017 0.000 0.276 132 C C 3.272 178.407 174.990 0.242 0.000 1.248 132 C CA 1.156 60.256 59.018 0.138 0.000 1.742 132 C CB -1.579 26.166 27.740 0.009 0.000 2.017 132 C HN 0.801 nan 8.230 nan 0.000 0.481 133 S N 0.446 116.247 115.700 0.168 0.000 2.368 133 S HA -0.167 4.292 4.470 -0.017 0.000 0.224 133 S C 1.588 176.282 174.600 0.157 0.000 1.029 133 S CA 2.141 60.427 58.200 0.143 0.000 0.988 133 S CB -1.027 62.243 63.200 0.116 0.000 0.838 133 S HN 0.612 nan 8.310 nan 0.000 0.462 134 T N 2.256 116.934 114.554 0.207 0.000 2.652 134 T HA -0.066 4.274 4.350 -0.017 0.000 0.267 134 T C 1.302 176.116 174.700 0.190 0.000 1.039 134 T CA 1.606 63.829 62.100 0.205 0.000 1.153 134 T CB -0.775 68.262 68.868 0.282 0.000 0.863 134 T HN 0.512 nan 8.240 nan 0.000 0.428 135 F N 2.226 122.273 119.950 0.162 0.000 2.063 135 F HA -0.182 4.336 4.527 -0.015 0.000 0.298 135 F C 1.980 177.852 175.800 0.119 0.000 1.109 135 F CA 1.246 59.352 58.000 0.178 0.000 1.212 135 F CB -0.552 38.660 39.000 0.353 0.000 0.973 135 F HN 0.022 nan 8.300 nan 0.000 0.480 136 I N 0.309 120.762 120.570 -0.195 0.000 2.286 136 I HA -0.259 3.901 4.170 -0.017 0.000 0.248 136 I C 2.565 178.583 176.117 -0.165 0.000 1.115 136 I CA 1.360 62.476 61.300 -0.306 0.000 1.392 136 I CB -1.311 36.664 38.000 -0.041 0.000 1.065 136 I HN 0.358 nan 8.210 nan 0.000 0.418 137 L N 0.695 121.867 121.223 -0.086 0.000 2.056 137 L HA -0.157 4.173 4.340 -0.017 0.000 0.207 137 L C 2.577 179.351 176.870 -0.160 0.000 1.078 137 L CA 1.199 55.980 54.840 -0.097 0.000 0.749 137 L CB -0.106 41.921 42.059 -0.053 0.000 0.901 137 L HN 0.140 nan 8.230 nan 0.000 0.433 138 V N -3.425 116.399 119.914 -0.150 0.000 2.427 138 V HA -0.281 3.828 4.120 -0.017 0.000 0.248 138 V C 2.404 178.413 176.094 -0.142 0.000 1.051 138 V CA 1.957 64.157 62.300 -0.166 0.000 1.048 138 V CB -1.373 30.397 31.823 -0.088 0.000 0.666 138 V HN 0.614 nan 8.190 nan 0.000 0.456 139 H N 0.739 119.647 119.070 -0.270 0.000 2.326 139 H HA -0.105 4.441 4.556 -0.017 0.000 0.301 139 H C 2.534 177.738 175.328 -0.207 0.000 1.081 139 H CA 2.315 58.196 56.048 -0.278 0.000 1.334 139 H CB -0.027 29.438 29.762 -0.496 0.000 1.385 139 H HN 0.487 nan 8.280 nan 0.000 0.504 140 S N -1.490 114.116 115.700 -0.156 0.000 2.460 140 S HA 0.097 4.557 4.470 -0.017 0.000 0.226 140 S C 1.632 176.126 174.600 -0.177 0.000 1.057 140 S CA 0.504 58.611 58.200 -0.155 0.000 0.948 140 S CB -0.024 63.164 63.200 -0.021 0.000 0.822 140 S HN 0.379 nan 8.310 nan 0.000 0.512 141 S N 0.804 116.391 115.700 -0.188 0.000 2.622 141 S HA 0.505 4.965 4.470 -0.017 0.000 0.236 141 S C 0.588 174.993 174.600 -0.325 0.000 0.956 141 S CA -0.228 57.839 58.200 -0.222 0.000 0.971 141 S CB 0.095 63.175 63.200 -0.200 0.000 0.782 141 S HN 0.424 nan 8.310 nan 0.000 0.468 142 L N -1.769 119.242 121.223 -0.355 0.000 1.998 142 L HA 0.271 4.601 4.340 -0.017 0.000 0.194 142 L C 2.268 178.991 176.870 -0.245 0.000 1.198 142 L CA 0.524 55.020 54.840 -0.573 0.000 1.134 142 L CB -0.826 40.660 42.059 -0.954 0.000 2.366 142 L HN 0.359 nan 8.230 nan 0.000 0.504 143 G N 0.508 109.223 108.800 -0.141 0.000 2.464 143 G HA2 -0.208 3.741 3.960 -0.017 0.000 0.214 143 G HA3 -0.208 3.741 3.960 -0.017 0.000 0.214 143 G C 1.401 176.231 174.900 -0.116 0.000 1.218 143 G CA 0.884 45.953 45.100 -0.052 0.000 0.794 143 G HN 0.085 nan 8.290 nan 0.000 0.542 144 M N -0.166 119.303 119.600 -0.219 0.000 2.175 144 M HA 0.110 4.580 4.480 -0.017 0.000 0.264 144 M C 2.562 178.795 176.300 -0.112 0.000 1.063 144 M CA 0.839 56.032 55.300 -0.178 0.000 1.119 144 M CB -0.297 32.176 32.600 -0.212 0.000 1.377 144 M HN 0.233 nan 8.290 nan 0.000 0.415 145 L N 0.362 121.517 121.223 -0.114 0.000 2.056 145 L HA -0.162 4.167 4.340 -0.017 0.000 0.207 145 L C 2.712 179.556 176.870 -0.043 0.000 1.078 145 L CA 1.760 56.549 54.840 -0.085 0.000 0.749 145 L CB -0.409 41.580 42.059 -0.117 0.000 0.901 145 L HN 0.414 nan 8.230 nan 0.000 0.433 146 T N -2.287 112.270 114.554 0.005 0.000 2.833 146 T HA -0.201 4.139 4.350 -0.017 0.000 0.269 146 T C 1.798 176.495 174.700 -0.006 0.000 1.054 146 T CA 1.662 63.804 62.100 0.069 0.000 1.135 146 T CB -0.766 68.245 68.868 0.238 0.000 0.869 146 T HN 0.391 nan 8.240 nan 0.000 0.466 147 I N 1.615 122.162 120.570 -0.039 0.000 2.315 147 I HA -0.002 4.158 4.170 -0.017 0.000 0.248 147 I C 3.090 179.143 176.117 -0.106 0.000 1.117 147 I CA 1.077 62.336 61.300 -0.067 0.000 1.404 147 I CB -0.457 37.511 38.000 -0.053 0.000 1.071 147 I HN 0.340 nan 8.210 nan 0.000 0.419 148 A N 0.190 122.950 122.820 -0.099 0.000 2.119 148 A HA 0.051 4.361 4.320 -0.017 0.000 0.216 148 A C 2.154 179.692 177.584 -0.077 0.000 1.152 148 A CA 1.003 52.971 52.037 -0.115 0.000 0.708 148 A CB -0.185 18.773 19.000 -0.070 0.000 0.805 148 A HN 0.381 nan 8.150 nan 0.000 0.460 149 L N -2.244 118.947 121.223 -0.052 0.000 2.519 149 L HA 0.033 4.363 4.340 -0.017 0.000 0.194 149 L C 1.667 178.515 176.870 -0.038 0.000 1.072 149 L CA 0.471 55.292 54.840 -0.032 0.000 0.845 149 L CB -0.098 41.954 42.059 -0.013 0.000 1.138 149 L HN 0.301 nan 8.230 nan 0.000 0.487 150 C N 0.619 119.897 119.300 -0.037 0.000 2.697 150 C HA 0.347 4.797 4.460 -0.017 0.000 0.267 150 C C 1.345 176.291 174.990 -0.073 0.000 1.278 150 C CA -0.771 58.219 59.018 -0.047 0.000 1.708 150 C CB -1.212 26.509 27.740 -0.031 0.000 1.860 150 C HN 0.405 nan 8.230 nan 0.000 0.589 151 G N 1.119 109.871 108.800 -0.080 0.000 2.451 151 G HA2 0.477 4.427 3.960 -0.017 0.000 0.303 151 G HA3 0.477 4.427 3.960 -0.017 0.000 0.303 151 G C 0.026 174.874 174.900 -0.087 0.000 1.166 151 G CA 0.041 45.087 45.100 -0.089 0.000 0.884 151 G HN 0.472 nan 8.290 nan 0.000 0.514 152 S N -0.502 115.153 115.700 -0.076 0.000 2.603 152 S HA 0.198 4.658 4.470 -0.017 0.000 0.268 152 S C 1.201 175.745 174.600 -0.093 0.000 1.317 152 S CA 0.207 58.369 58.200 -0.064 0.000 1.012 152 S CB 1.730 64.905 63.200 -0.041 0.000 0.926 152 S HN 0.608 nan 8.310 nan 0.000 0.539 153 E N 0.984 121.148 120.200 -0.061 0.000 2.209 153 E HA -0.144 4.196 4.350 -0.017 0.000 0.196 153 E C 2.241 178.807 176.600 -0.057 0.000 0.993 153 E CA 1.401 57.773 56.400 -0.047 0.000 0.819 153 E CB -1.092 28.635 29.700 0.045 0.000 0.745 153 E HN 0.791 nan 8.360 nan 0.000 0.477 154 A N 0.138 122.923 122.820 -0.057 0.000 1.855 154 A HA -0.209 4.101 4.320 -0.017 0.000 0.215 154 A C 2.243 179.737 177.584 -0.149 0.000 1.191 154 A CA 1.810 53.800 52.037 -0.078 0.000 0.613 154 A CB -0.630 18.334 19.000 -0.060 0.000 0.829 154 A HN 0.517 nan 8.150 nan 0.000 0.442 155 Q N -0.365 119.354 119.800 -0.135 0.000 2.226 155 Q HA -0.174 4.156 4.340 -0.017 0.000 0.204 155 Q C 2.019 177.923 176.000 -0.160 0.000 0.975 155 Q CA 1.631 57.352 55.803 -0.137 0.000 0.866 155 Q CB -0.147 28.584 28.738 -0.012 0.000 0.915 155 Q HN 0.651 nan 8.270 nan 0.000 0.440 156 K N 0.649 120.912 120.400 -0.227 0.000 2.025 156 K HA -0.147 4.163 4.320 -0.017 0.000 0.207 156 K C 1.831 178.306 176.600 -0.208 0.000 1.049 156 K CA 1.246 57.306 56.287 -0.377 0.000 0.933 156 K CB 0.037 31.997 32.500 -0.899 0.000 0.714 156 K HN 0.142 nan 8.250 nan 0.000 0.438 157 E N 0.572 120.718 120.200 -0.090 0.000 2.268 157 E HA -0.132 4.208 4.350 -0.017 0.000 0.195 157 E C 1.813 178.375 176.600 -0.063 0.000 0.995 157 E CA 0.866 57.290 56.400 0.041 0.000 0.836 157 E CB 0.225 29.967 29.700 0.070 0.000 0.763 157 E HN 0.153 nan 8.360 nan 0.000 0.491 158 K N -0.555 119.710 120.400 -0.224 0.000 2.099 158 K HA -0.031 4.279 4.320 -0.017 0.000 0.203 158 K C 1.247 177.669 176.600 -0.296 0.000 1.047 158 K CA 0.845 56.904 56.287 -0.381 0.000 0.963 158 K CB 0.202 32.248 32.500 -0.757 0.000 0.759 158 K HN 0.177 nan 8.250 nan 0.000 0.451 159 Y N -0.069 120.221 120.300 -0.016 0.000 2.522 159 Y HA 0.100 4.639 4.550 -0.018 0.000 0.277 159 Y C 1.894 177.787 175.900 -0.011 0.000 1.104 159 Y CA -0.246 57.844 58.100 -0.017 0.000 1.260 159 Y CB 0.300 38.735 38.460 -0.042 0.000 1.151 159 Y HN -0.102 nan 8.280 nan 0.000 0.539 160 L N 0.425 121.712 121.223 0.107 0.000 2.141 160 L HA -0.089 4.241 4.340 -0.017 0.000 0.209 160 L C -0.822 176.102 176.870 0.091 0.000 1.094 160 L CA 0.836 55.719 54.840 0.071 0.000 0.763 160 L CB -1.524 40.553 42.059 0.031 0.000 0.908 160 L HN 0.166 nan 8.230 nan 0.000 0.437 161 P HA -0.141 nan 4.420 nan 0.000 0.217 161 P C 1.865 179.219 177.300 0.091 0.000 1.150 161 P CA 1.320 64.473 63.100 0.088 0.000 0.832 161 P CB 0.139 31.883 31.700 0.074 0.000 0.787 162 S N -1.421 114.342 115.700 0.105 0.000 2.406 162 S HA -0.020 4.440 4.470 -0.017 0.000 0.224 162 S C 1.717 176.401 174.600 0.140 0.000 1.030 162 S CA 0.441 58.711 58.200 0.116 0.000 0.958 162 S CB -0.787 62.489 63.200 0.126 0.000 0.811 162 S HN -0.127 nan 8.310 nan 0.000 0.489 163 L N 1.777 123.084 121.223 0.141 0.000 2.141 163 L HA 0.230 4.560 4.340 -0.017 0.000 0.209 163 L C 2.613 179.621 176.870 0.231 0.000 1.094 163 L CA 1.591 56.535 54.840 0.173 0.000 0.763 163 L CB -1.375 40.698 42.059 0.022 0.000 0.908 163 L HN 0.398 nan 8.230 nan 0.000 0.437 164 A N -1.638 121.267 122.820 0.142 0.000 1.929 164 A HA -0.128 4.181 4.320 -0.017 0.000 0.216 164 A C 1.988 179.642 177.584 0.118 0.000 1.176 164 A CA 0.806 52.918 52.037 0.125 0.000 0.628 164 A CB -0.225 18.825 19.000 0.083 0.000 0.816 164 A HN 0.434 nan 8.150 nan 0.000 0.444 165 Q N -1.057 118.809 119.800 0.109 0.000 2.451 165 Q HA 0.217 4.547 4.340 -0.017 0.000 0.206 165 Q C 0.332 176.391 176.000 0.099 0.000 0.947 165 Q CA 0.274 56.131 55.803 0.091 0.000 0.937 165 Q CB 0.094 28.879 28.738 0.078 0.000 1.025 165 Q HN 0.681 nan 8.270 nan 0.000 0.511 166 L N 0.432 121.730 121.223 0.126 0.000 4.759 166 L HA -0.296 4.034 4.340 -0.017 0.000 0.419 166 L C 0.689 177.641 176.870 0.136 0.000 1.093 166 L CA 0.134 55.041 54.840 0.113 0.000 1.037 166 L CB -1.241 40.869 42.059 0.084 0.000 2.095 166 L HN 0.227 nan 8.230 nan 0.000 0.739 167 N N 0.079 118.857 118.700 0.129 0.000 2.453 167 N HA -0.019 4.711 4.740 -0.017 0.000 0.183 167 N C 0.785 176.378 175.510 0.138 0.000 1.041 167 N CA 1.530 54.653 53.050 0.121 0.000 0.900 167 N CB 0.000 38.547 38.487 0.100 0.000 0.961 167 N HN 0.723 nan 8.380 nan 0.000 0.443 168 T N -2.977 111.676 114.554 0.165 0.000 2.896 168 T HA 0.638 4.978 4.350 -0.017 0.000 0.297 168 T C -0.418 174.428 174.700 0.244 0.000 1.108 168 T CA -0.855 61.350 62.100 0.175 0.000 1.004 168 T CB 2.386 71.336 68.868 0.136 0.000 1.159 168 T HN -0.274 nan 8.240 nan 0.000 0.499 169 V N 0.785 120.836 119.914 0.228 0.000 2.715 169 V HA 0.874 4.983 4.120 -0.017 0.000 0.310 169 V C 0.135 176.337 176.094 0.180 0.000 1.054 169 V CA -0.885 61.581 62.300 0.277 0.000 0.928 169 V CB 1.597 33.578 31.823 0.263 0.000 1.007 169 V HN 1.364 nan 8.190 nan 0.000 0.437 170 A N 2.587 125.571 122.820 0.275 0.000 2.356 170 A HA 0.929 5.239 4.320 -0.017 0.000 0.323 170 A C -0.242 177.323 177.584 -0.032 0.000 1.119 170 A CA -0.297 51.730 52.037 -0.015 0.000 0.790 170 A CB 1.499 20.368 19.000 -0.218 0.000 1.273 170 A HN 1.416 nan 8.150 nan 0.000 0.452 171 C N -1.841 117.432 119.300 -0.045 0.000 3.235 171 C HA 0.951 5.401 4.460 -0.017 0.000 0.351 171 C C -1.347 173.720 174.990 0.128 0.000 1.520 171 C CA -1.047 57.978 59.018 0.011 0.000 1.474 171 C CB 0.752 28.470 27.740 -0.037 0.000 2.019 171 C HN 1.134 nan 8.230 nan 0.000 0.446 172 W N 1.059 122.326 121.300 -0.054 0.000 2.740 172 W HA 0.600 5.250 4.660 -0.017 0.000 0.316 172 W C -0.640 175.923 176.519 0.074 0.000 1.020 172 W CA -0.195 57.154 57.345 0.007 0.000 1.278 172 W CB 1.282 30.747 29.460 0.009 0.000 1.224 172 W HN 1.113 nan 8.180 nan 0.000 0.393 173 A N 6.736 129.485 122.820 -0.119 0.000 2.280 173 A HA 0.509 4.819 4.320 -0.017 0.000 0.320 173 A C -0.468 177.054 177.584 -0.104 0.000 1.366 173 A CA -0.270 51.727 52.037 -0.067 0.000 0.938 173 A CB 0.655 19.623 19.000 -0.054 0.000 1.157 173 A HN 0.881 nan 8.150 nan 0.000 0.536 174 L N 1.835 122.986 121.223 -0.120 0.000 2.614 174 L HA 0.163 4.492 4.340 -0.017 0.000 0.185 174 L C 0.814 177.685 176.870 0.003 0.000 1.098 174 L CA 0.509 55.256 54.840 -0.156 0.000 0.852 174 L CB 0.183 42.034 42.059 -0.346 0.000 1.213 174 L HN 0.602 nan 8.230 nan 0.000 0.491 175 T N 2.181 116.786 114.554 0.085 0.000 2.940 175 T HA 0.117 4.457 4.350 -0.017 0.000 0.309 175 T C -0.320 174.451 174.700 0.118 0.000 1.056 175 T CA 0.102 62.283 62.100 0.134 0.000 1.137 175 T CB 0.485 69.490 68.868 0.228 0.000 0.976 175 T HN 0.404 nan 8.240 nan 0.000 0.547 176 E N 2.222 122.485 120.200 0.105 0.000 2.446 176 E HA 0.372 4.711 4.350 -0.017 0.000 0.276 176 E C -2.603 174.048 176.600 0.085 0.000 0.969 176 E CA -2.262 54.183 56.400 0.074 0.000 0.800 176 E CB 1.099 30.821 29.700 0.037 0.000 1.341 176 E HN 0.110 nan 8.360 nan 0.000 0.460 177 P HA -0.198 nan 4.420 nan 0.000 0.215 177 P C 0.399 177.734 177.300 0.059 0.000 1.163 177 P CA 1.462 64.595 63.100 0.054 0.000 0.894 177 P CB 0.089 31.799 31.700 0.017 0.000 0.791 178 D N -1.978 118.445 120.400 0.038 0.000 2.323 178 D HA 0.015 4.645 4.640 -0.017 0.000 0.209 178 D C 0.134 176.450 176.300 0.026 0.000 0.973 178 D CA 0.781 54.798 54.000 0.028 0.000 0.874 178 D CB -0.249 40.559 40.800 0.014 0.000 0.930 178 D HN 0.208 nan 8.370 nan 0.000 0.521 179 N N -0.265 118.456 118.700 0.034 0.000 2.549 179 N HA 0.339 5.069 4.740 -0.017 0.000 0.281 179 N C 0.339 175.880 175.510 0.051 0.000 1.084 179 N CA -0.160 52.903 53.050 0.021 0.000 0.862 179 N CB 2.217 40.699 38.487 -0.009 0.000 1.333 179 N HN 0.034 nan 8.380 nan 0.000 0.523 180 G N 0.462 109.297 108.800 0.058 0.000 2.535 180 G HA2 -0.032 3.917 3.960 -0.017 0.000 0.200 180 G HA3 -0.032 3.917 3.960 -0.017 0.000 0.200 180 G C 1.042 175.977 174.900 0.058 0.000 1.388 180 G CA 0.178 45.328 45.100 0.083 0.000 0.720 180 G HN 0.387 nan 8.290 nan 0.000 0.598 181 S N 0.670 116.397 115.700 0.046 0.000 2.371 181 S HA -0.018 4.442 4.470 -0.017 0.000 0.224 181 S C 1.041 175.642 174.600 0.002 0.000 1.029 181 S CA 0.840 59.063 58.200 0.039 0.000 0.978 181 S CB -0.085 63.145 63.200 0.051 0.000 0.833 181 S HN 0.359 nan 8.310 nan 0.000 0.466 182 D N 1.434 121.822 120.400 -0.020 0.000 2.713 182 D HA 0.446 5.075 4.640 -0.017 0.000 0.229 182 D C 0.916 177.145 176.300 -0.119 0.000 1.136 182 D CA -0.123 53.825 54.000 -0.086 0.000 1.010 182 D CB 0.112 40.871 40.800 -0.068 0.000 1.084 182 D HN 0.186 nan 8.370 nan 0.000 0.495 183 A N 1.246 123.997 122.820 -0.115 0.000 1.972 183 A HA -0.146 4.164 4.320 -0.017 0.000 0.219 183 A C 2.225 179.623 177.584 -0.310 0.000 1.169 183 A CA 1.246 53.228 52.037 -0.092 0.000 0.635 183 A CB -0.278 18.780 19.000 0.097 0.000 0.810 183 A HN 0.427 nan 8.150 nan 0.000 0.446 184 S N -0.607 114.681 115.700 -0.685 0.000 2.419 184 S HA -0.023 4.437 4.470 -0.017 0.000 0.233 184 S C 1.635 175.966 174.600 -0.448 0.000 1.016 184 S CA 1.213 58.811 58.200 -1.005 0.000 0.974 184 S CB -0.357 62.197 63.200 -1.078 0.000 0.786 184 S HN 0.708 nan 8.310 nan 0.000 0.492 185 G N 1.001 109.635 108.800 -0.278 0.000 3.383 185 G HA2 0.278 4.228 3.960 -0.017 0.000 0.251 185 G HA3 0.278 4.228 3.960 -0.017 0.000 0.251 185 G C 0.050 174.891 174.900 -0.099 0.000 1.203 185 G CA -0.453 44.553 45.100 -0.157 0.000 0.852 185 G HN 0.362 nan 8.290 nan 0.000 0.531 186 L N 1.293 122.456 121.223 -0.099 0.000 2.653 186 L HA 0.197 4.527 4.340 -0.017 0.000 0.288 186 L C 1.633 178.490 176.870 -0.021 0.000 1.243 186 L CA 0.908 55.722 54.840 -0.043 0.000 0.906 186 L CB 0.919 42.966 42.059 -0.020 0.000 1.154 186 L HN 0.079 nan 8.230 nan 0.000 0.498 187 G N 2.341 111.136 108.800 -0.008 0.000 2.656 187 G HA2 -0.045 3.905 3.960 -0.017 0.000 0.211 187 G HA3 -0.045 3.905 3.960 -0.017 0.000 0.211 187 G C 0.548 175.451 174.900 0.005 0.000 1.137 187 G CA 0.160 45.258 45.100 -0.003 0.000 0.802 187 G HN 0.602 nan 8.290 nan 0.000 0.527 188 T N 2.454 117.013 114.554 0.008 0.000 2.822 188 T HA 0.321 4.661 4.350 -0.017 0.000 0.288 188 T C 0.793 175.501 174.700 0.013 0.000 0.991 188 T CA 0.595 62.699 62.100 0.006 0.000 1.176 188 T CB 0.522 69.394 68.868 0.007 0.000 0.951 188 T HN 0.377 nan 8.240 nan 0.000 0.526 189 T N 0.087 114.644 114.554 0.004 0.000 2.918 189 T HA 0.675 5.015 4.350 -0.017 0.000 0.283 189 T C -0.182 174.512 174.700 -0.010 0.000 1.001 189 T CA -1.103 61.005 62.100 0.014 0.000 1.041 189 T CB 1.555 70.435 68.868 0.019 0.000 1.028 189 T HN 0.641 nan 8.240 nan 0.000 0.511 190 A N 2.041 124.877 122.820 0.027 0.000 2.745 190 A HA 0.586 4.895 4.320 -0.017 0.000 0.301 190 A C 0.212 177.929 177.584 0.221 0.000 1.188 190 A CA -0.844 51.197 52.037 0.005 0.000 0.746 190 A CB 0.338 19.259 19.000 -0.132 0.000 1.207 190 A HN 0.824 nan 8.150 nan 0.000 0.432 191 T N 1.609 116.266 114.554 0.171 0.000 2.907 191 T HA 0.326 4.665 4.350 -0.017 0.000 0.298 191 T C 0.342 175.155 174.700 0.188 0.000 1.017 191 T CA 0.070 62.270 62.100 0.167 0.000 1.118 191 T CB 0.827 69.735 68.868 0.066 0.000 0.948 191 T HN 0.618 nan 8.240 nan 0.000 0.531 192 K N 2.406 122.799 120.400 -0.012 0.000 2.276 192 K HA 0.493 4.802 4.320 -0.017 0.000 0.283 192 K C -1.127 175.297 176.600 -0.294 0.000 1.044 192 K CA -0.319 55.675 56.287 -0.488 0.000 0.944 192 K CB 0.389 32.488 32.500 -0.669 0.000 1.012 192 K HN 0.341 nan 8.250 nan 0.000 0.472 193 V N 3.509 123.229 119.914 -0.324 0.000 3.040 193 V HA 0.282 4.392 4.120 -0.017 0.000 0.312 193 V C -0.707 175.295 176.094 -0.154 0.000 1.115 193 V CA -1.033 61.178 62.300 -0.147 0.000 0.998 193 V CB 1.797 33.613 31.823 -0.012 0.000 1.042 193 V HN 0.982 nan 8.190 nan 0.000 0.433 194 E N 1.863 122.014 120.200 -0.082 0.000 2.414 194 E HA 0.226 4.565 4.350 -0.017 0.000 0.263 194 E C 0.903 177.517 176.600 0.023 0.000 1.000 194 E CA 0.844 57.210 56.400 -0.057 0.000 0.914 194 E CB 0.750 30.424 29.700 -0.045 0.000 0.948 194 E HN 1.234 nan 8.360 nan 0.000 0.444 195 G N 2.368 111.182 108.800 0.024 0.000 2.320 195 G HA2 -0.239 3.711 3.960 -0.017 0.000 0.242 195 G HA3 -0.239 3.711 3.960 -0.017 0.000 0.242 195 G C 0.619 175.589 174.900 0.116 0.000 1.033 195 G CA 0.343 45.518 45.100 0.126 0.000 0.620 195 G HN 1.431 nan 8.290 nan 0.000 0.517 196 G N -1.852 106.952 108.800 0.006 0.000 2.593 196 G HA2 0.479 4.429 3.960 -0.017 0.000 0.103 196 G HA3 0.479 4.429 3.960 -0.017 0.000 0.103 196 G C -1.658 172.990 174.900 -0.421 0.000 1.103 196 G CA 0.150 45.144 45.100 -0.176 0.000 1.109 196 G HN 0.905 nan 8.290 nan 0.000 0.516 197 W N 0.519 121.695 121.300 -0.208 0.000 3.033 197 W HA 0.755 5.405 4.660 -0.017 0.000 0.336 197 W C -0.316 176.087 176.519 -0.193 0.000 1.173 197 W CA -0.724 56.499 57.345 -0.204 0.000 1.185 197 W CB 1.949 31.180 29.460 -0.381 0.000 1.425 197 W HN 0.276 nan 8.180 nan 0.000 0.536 198 K N 2.539 122.999 120.400 0.099 0.000 2.235 198 K HA 0.492 4.802 4.320 -0.017 0.000 0.266 198 K C -0.819 175.747 176.600 -0.057 0.000 0.980 198 K CA -0.816 55.496 56.287 0.042 0.000 0.849 198 K CB 1.320 33.859 32.500 0.065 0.000 1.098 198 K HN 0.222 nan 8.250 nan 0.000 0.445 199 I N 3.362 123.866 120.570 -0.110 0.000 2.312 199 I HA 0.244 4.404 4.170 -0.017 0.000 0.290 199 I C -0.332 175.741 176.117 -0.073 0.000 1.008 199 I CA -0.555 60.654 61.300 -0.153 0.000 1.226 199 I CB 0.836 38.702 38.000 -0.223 0.000 1.371 199 I HN 0.467 nan 8.210 nan 0.000 0.468 200 N N 4.811 123.480 118.700 -0.052 0.000 2.354 200 N HA 0.773 5.503 4.740 -0.017 0.000 0.287 200 N C 0.178 175.674 175.510 -0.024 0.000 1.016 200 N CA -0.126 52.907 53.050 -0.028 0.000 0.871 200 N CB 2.978 41.457 38.487 -0.013 0.000 1.299 200 N HN 0.932 nan 8.380 nan 0.000 0.482 201 G N 0.814 109.601 108.800 -0.021 0.000 2.404 201 G HA2 0.139 4.089 3.960 -0.017 0.000 0.253 201 G HA3 0.139 4.089 3.960 -0.017 0.000 0.253 201 G C -1.998 172.892 174.900 -0.017 0.000 1.253 201 G CA -0.505 44.586 45.100 -0.015 0.000 0.917 201 G HN 0.478 nan 8.290 nan 0.000 0.480 202 Q N -0.385 119.407 119.800 -0.013 0.000 2.320 202 Q HA 0.578 4.908 4.340 -0.017 0.000 0.272 202 Q C -1.457 174.538 176.000 -0.009 0.000 1.023 202 Q CA -0.861 54.933 55.803 -0.015 0.000 0.855 202 Q CB 1.874 30.602 28.738 -0.016 0.000 1.367 202 Q HN 0.410 nan 8.270 nan 0.000 0.406 203 K N 2.097 122.490 120.400 -0.012 0.000 2.350 203 K HA 0.656 4.965 4.320 -0.017 0.000 0.241 203 K C -1.100 175.495 176.600 -0.009 0.000 0.994 203 K CA -0.784 55.505 56.287 0.003 0.000 0.839 203 K CB 2.281 34.784 32.500 0.004 0.000 1.244 203 K HN 0.715 nan 8.250 nan 0.000 0.443 204 R N -0.309 120.206 120.500 0.026 0.000 2.566 204 R HA 0.214 4.544 4.340 -0.017 0.000 0.271 204 R C -0.959 175.424 176.300 0.138 0.000 1.071 204 R CA -0.235 55.840 56.100 -0.042 0.000 0.915 204 R CB 0.856 31.085 30.300 -0.119 0.000 1.228 204 R HN 0.806 nan 8.270 nan 0.000 0.449 205 W N 3.112 124.446 121.300 0.057 0.000 1.432 205 W HA -0.207 4.443 4.660 -0.017 0.000 0.247 205 W C -0.087 176.477 176.519 0.075 0.000 1.009 205 W CA -0.407 56.983 57.345 0.076 0.000 0.410 205 W CB -0.975 28.542 29.460 0.094 0.000 2.021 205 W HN 0.304 nan 8.180 nan 0.000 1.167 206 I N 1.851 122.564 120.570 0.238 0.000 2.581 206 I HA 0.191 4.351 4.170 -0.017 0.000 0.285 206 I C 1.477 177.675 176.117 0.134 0.000 1.129 206 I CA 0.654 62.056 61.300 0.171 0.000 1.397 206 I CB -0.954 37.105 38.000 0.097 0.000 1.399 206 I HN 0.040 nan 8.210 nan 0.000 0.537 207 G N 5.452 114.333 108.800 0.134 0.000 2.378 207 G HA2 0.197 4.147 3.960 -0.017 0.000 0.255 207 G HA3 0.197 4.147 3.960 -0.017 0.000 0.255 207 G C 0.693 175.602 174.900 0.014 0.000 1.270 207 G CA -0.196 44.970 45.100 0.111 0.000 0.876 207 G HN 0.788 nan 8.290 nan 0.000 0.521 208 N N 0.045 118.711 118.700 -0.056 0.000 2.965 208 N HA -0.275 4.455 4.740 -0.017 0.000 0.232 208 N C 1.800 177.020 175.510 -0.483 0.000 0.913 208 N CA 1.558 54.354 53.050 -0.423 0.000 0.981 208 N CB -1.401 36.860 38.487 -0.375 0.000 1.077 208 N HN 0.782 nan 8.380 nan 0.000 0.589 209 S N -0.864 114.727 115.700 -0.182 0.000 2.447 209 S HA -0.113 4.347 4.470 -0.017 0.000 0.233 209 S C 1.894 176.442 174.600 -0.087 0.000 1.006 209 S CA 1.608 59.736 58.200 -0.119 0.000 0.957 209 S CB -0.664 62.514 63.200 -0.037 0.000 0.773 209 S HN 0.536 nan 8.310 nan 0.000 0.507 210 T N -0.039 114.495 114.554 -0.034 0.000 2.951 210 T HA 0.051 4.391 4.350 -0.017 0.000 0.268 210 T C 1.217 176.017 174.700 0.165 0.000 1.073 210 T CA 0.922 63.078 62.100 0.092 0.000 1.134 210 T CB -0.706 68.274 68.868 0.187 0.000 0.884 210 T HN 0.771 nan 8.240 nan 0.000 0.479 211 F N 0.244 120.226 119.950 0.053 0.000 2.781 211 F HA 0.811 5.327 4.527 -0.017 0.000 0.322 211 F C 0.476 176.312 175.800 0.060 0.000 1.108 211 F CA -1.809 56.228 58.000 0.062 0.000 1.179 211 F CB -0.186 38.893 39.000 0.132 0.000 1.072 211 F HN 0.130 nan 8.300 nan 0.000 0.545 212 A N 1.277 123.909 122.820 -0.312 0.000 2.520 212 A HA 0.192 4.502 4.320 -0.017 0.000 0.245 212 A C 0.507 178.062 177.584 -0.047 0.000 1.072 212 A CA 0.235 52.154 52.037 -0.196 0.000 0.761 212 A CB -0.124 18.749 19.000 -0.211 0.000 1.004 212 A HN 0.513 nan 8.150 nan 0.000 0.499 213 D N 0.850 121.250 120.400 0.000 0.000 2.194 213 D HA 0.104 4.734 4.640 -0.017 0.000 0.204 213 D C 0.124 176.381 176.300 -0.071 0.000 0.964 213 D CA 0.954 54.953 54.000 -0.001 0.000 0.846 213 D CB -0.008 40.816 40.800 0.039 0.000 0.962 213 D HN 0.484 nan 8.370 nan 0.000 0.490 214 L N 0.736 121.895 121.223 -0.107 0.000 2.365 214 L HA 0.503 4.833 4.340 -0.017 0.000 0.273 214 L C -1.259 175.522 176.870 -0.148 0.000 1.000 214 L CA -0.917 53.813 54.840 -0.182 0.000 0.819 214 L CB 2.031 43.922 42.059 -0.280 0.000 1.284 214 L HN -0.162 nan 8.230 nan 0.000 0.418 215 L N 4.538 125.668 121.223 -0.154 0.000 2.377 215 L HA 0.403 4.733 4.340 -0.017 0.000 0.270 215 L C -0.285 176.479 176.870 -0.176 0.000 0.991 215 L CA -0.209 54.551 54.840 -0.133 0.000 0.851 215 L CB 1.553 43.548 42.059 -0.106 0.000 1.218 215 L HN 0.367 nan 8.230 nan 0.000 0.420 216 I N 4.877 125.328 120.570 -0.198 0.000 2.311 216 I HA 0.166 4.326 4.170 -0.017 0.000 0.297 216 I C 0.057 175.879 176.117 -0.491 0.000 1.131 216 I CA 0.035 61.126 61.300 -0.347 0.000 1.289 216 I CB -0.123 37.688 38.000 -0.315 0.000 1.446 216 I HN 0.380 nan 8.210 nan 0.000 0.524 217 I N 6.578 126.907 120.570 -0.402 0.000 2.315 217 I HA 0.255 4.415 4.170 -0.017 0.000 0.291 217 I C 0.038 175.921 176.117 -0.390 0.000 1.006 217 I CA -0.464 60.658 61.300 -0.297 0.000 1.265 217 I CB 0.500 38.425 38.000 -0.125 0.000 1.387 217 I HN 0.190 nan 8.210 nan 0.000 0.475 218 F N 5.023 124.842 119.950 -0.218 0.000 2.424 218 F HA 0.557 5.073 4.527 -0.019 0.000 0.356 218 F C 0.685 176.452 175.800 -0.055 0.000 1.110 218 F CA -0.167 57.722 58.000 -0.186 0.000 1.161 218 F CB 1.169 39.990 39.000 -0.298 0.000 1.115 218 F HN 0.554 nan 8.300 nan 0.000 0.507 219 A N 4.080 127.014 122.820 0.190 0.000 2.498 219 A HA 0.680 4.990 4.320 -0.017 0.000 0.298 219 A C -0.830 176.849 177.584 0.159 0.000 1.075 219 A CA -1.016 51.120 52.037 0.165 0.000 0.714 219 A CB 1.395 20.474 19.000 0.131 0.000 1.299 219 A HN 0.730 nan 8.150 nan 0.000 0.407 220 R N 1.790 122.347 120.500 0.095 0.000 2.242 220 R HA 0.106 4.436 4.340 -0.017 0.000 0.334 220 R C -0.340 176.016 176.300 0.094 0.000 1.071 220 R CA -0.425 55.720 56.100 0.076 0.000 0.922 220 R CB 0.217 30.544 30.300 0.046 0.000 1.023 220 R HN 0.736 nan 8.270 nan 0.000 0.458 221 N N 3.066 121.823 118.700 0.097 0.000 2.423 221 N HA -0.081 4.649 4.740 -0.017 0.000 0.275 221 N C 0.742 176.346 175.510 0.157 0.000 1.283 221 N CA 0.458 53.595 53.050 0.145 0.000 0.932 221 N CB 1.106 39.648 38.487 0.092 0.000 1.185 221 N HN 0.678 nan 8.380 nan 0.000 0.483 222 T N 0.087 114.748 114.554 0.177 0.000 2.977 222 T HA -0.108 4.231 4.350 -0.017 0.000 0.271 222 T C 1.420 176.190 174.700 0.116 0.000 1.105 222 T CA 1.454 63.627 62.100 0.122 0.000 1.116 222 T CB -0.230 68.700 68.868 0.102 0.000 0.878 222 T HN 0.404 nan 8.240 nan 0.000 0.509 223 T N 2.283 116.934 114.554 0.162 0.000 2.894 223 T HA -0.015 4.325 4.350 -0.017 0.000 0.258 223 T C 2.230 176.992 174.700 0.103 0.000 1.043 223 T CA 1.589 63.767 62.100 0.130 0.000 1.141 223 T CB -0.441 68.526 68.868 0.164 0.000 0.873 223 T HN 0.759 nan 8.240 nan 0.000 0.449 224 T N -1.097 113.525 114.554 0.113 0.000 3.069 224 T HA 0.205 4.544 4.350 -0.017 0.000 0.252 224 T C 1.053 175.788 174.700 0.058 0.000 1.053 224 T CA 0.081 62.229 62.100 0.079 0.000 0.964 224 T CB -0.126 68.789 68.868 0.079 0.000 1.005 224 T HN 0.196 nan 8.240 nan 0.000 0.532 225 N N 0.633 119.371 118.700 0.062 0.000 2.900 225 N HA -0.143 4.587 4.740 -0.017 0.000 0.240 225 N C -0.617 174.914 175.510 0.035 0.000 0.953 225 N CA 1.061 54.137 53.050 0.044 0.000 0.950 225 N CB -0.785 37.719 38.487 0.030 0.000 1.102 225 N HN 0.560 nan 8.380 nan 0.000 0.593 226 Q N 0.361 120.185 119.800 0.041 0.000 2.204 226 Q HA 0.468 4.798 4.340 -0.017 0.000 0.254 226 Q C 0.668 176.691 176.000 0.039 0.000 0.981 226 Q CA -0.595 55.229 55.803 0.036 0.000 0.897 226 Q CB 1.056 29.814 28.738 0.034 0.000 1.273 226 Q HN 0.307 nan 8.270 nan 0.000 0.464 227 I N 2.063 122.666 120.570 0.055 0.000 2.496 227 I HA 0.063 4.223 4.170 -0.017 0.000 0.285 227 I C 0.301 176.429 176.117 0.018 0.000 1.080 227 I CA -0.042 61.300 61.300 0.071 0.000 1.404 227 I CB 0.297 38.377 38.000 0.133 0.000 1.403 227 I HN 0.362 nan 8.210 nan 0.000 0.539 228 N N 3.250 121.916 118.700 -0.056 0.000 2.906 228 N HA 0.726 5.456 4.740 -0.017 0.000 0.327 228 N C -0.406 174.825 175.510 -0.464 0.000 1.344 228 N CA -0.623 52.234 53.050 -0.320 0.000 0.823 228 N CB 1.592 39.709 38.487 -0.616 0.000 1.351 228 N HN 0.661 nan 8.380 nan 0.000 0.604 229 G N -0.341 107.869 108.800 -0.982 0.000 2.719 229 G HA2 0.658 4.607 3.960 -0.017 0.000 0.298 229 G HA3 0.658 4.607 3.960 -0.017 0.000 0.298 229 G C -1.766 172.375 174.900 -1.266 0.000 1.433 229 G CA -0.352 44.108 45.100 -1.067 0.000 1.034 229 G HN 0.250 nan 8.290 nan 0.000 0.517 230 F N 1.493 121.127 119.950 -0.527 0.000 2.539 230 F HA 0.427 4.945 4.527 -0.015 0.000 0.318 230 F C 0.331 175.917 175.800 -0.356 0.000 1.135 230 F CA -0.895 56.866 58.000 -0.398 0.000 0.915 230 F CB 2.334 41.113 39.000 -0.368 0.000 1.176 230 F HN 0.242 nan 8.300 nan 0.000 0.440 231 I N 4.995 125.488 120.570 -0.130 0.000 2.293 231 I HA 0.177 4.337 4.170 -0.017 0.000 0.299 231 I C 0.178 176.210 176.117 -0.141 0.000 1.153 231 I CA -0.578 60.615 61.300 -0.179 0.000 1.302 231 I CB -0.148 37.726 38.000 -0.211 0.000 1.460 231 I HN 0.412 nan 8.210 nan 0.000 0.552 232 V N 4.128 123.962 119.914 -0.134 0.000 2.904 232 V HA 0.472 4.581 4.120 -0.017 0.000 0.305 232 V C 0.128 176.151 176.094 -0.119 0.000 1.067 232 V CA -0.661 61.572 62.300 -0.111 0.000 1.044 232 V CB 1.332 33.097 31.823 -0.097 0.000 1.050 232 V HN 0.534 nan 8.190 nan 0.000 0.475 233 K N 2.029 122.380 120.400 -0.082 0.000 2.123 233 K HA 0.380 4.690 4.320 -0.017 0.000 0.248 233 K C -0.425 176.151 176.600 -0.041 0.000 0.969 233 K CA -0.909 55.336 56.287 -0.069 0.000 0.882 233 K CB 1.765 34.244 32.500 -0.035 0.000 1.080 233 K HN 0.848 nan 8.250 nan 0.000 0.441 234 K N 1.681 122.063 120.400 -0.031 0.000 2.485 234 K HA -0.126 4.184 4.320 -0.017 0.000 0.277 234 K C -0.676 175.927 176.600 0.006 0.000 0.990 234 K CA 0.624 56.906 56.287 -0.007 0.000 0.994 234 K CB 0.195 32.702 32.500 0.010 0.000 0.906 234 K HN 0.549 nan 8.250 nan 0.000 0.488 235 D N 0.257 120.663 120.400 0.009 0.000 2.870 235 D HA -0.196 4.434 4.640 -0.017 0.000 0.228 235 D C -0.643 175.667 176.300 0.017 0.000 1.147 235 D CA 1.330 55.338 54.000 0.014 0.000 0.757 235 D CB -1.451 39.361 40.800 0.019 0.000 1.091 235 D HN 0.676 nan 8.370 nan 0.000 0.429 236 A N 0.671 123.499 122.820 0.013 0.000 2.440 236 A HA 0.473 4.783 4.320 -0.017 0.000 0.251 236 A C -1.753 175.845 177.584 0.023 0.000 1.089 236 A CA -0.856 51.195 52.037 0.024 0.000 0.779 236 A CB 0.355 19.365 19.000 0.016 0.000 1.022 236 A HN -0.035 nan 8.150 nan 0.000 0.492 237 P HA 0.232 nan 4.420 nan 0.000 0.267 237 P C 0.888 178.201 177.300 0.022 0.000 1.209 237 P CA 1.401 64.515 63.100 0.024 0.000 0.763 237 P CB 0.838 32.553 31.700 0.025 0.000 0.816 238 G N 1.935 110.741 108.800 0.010 0.000 2.213 238 G HA2 -0.239 3.711 3.960 -0.017 0.000 0.236 238 G HA3 -0.239 3.711 3.960 -0.017 0.000 0.236 238 G C -0.341 174.557 174.900 -0.002 0.000 0.991 238 G CA 0.043 45.145 45.100 0.005 0.000 0.629 238 G HN 0.633 nan 8.290 nan 0.000 0.517 239 L N 0.967 122.188 121.223 -0.002 0.000 2.275 239 L HA 0.861 5.191 4.340 -0.017 0.000 0.288 239 L C -0.122 176.743 176.870 -0.007 0.000 1.046 239 L CA -0.603 54.231 54.840 -0.010 0.000 0.805 239 L CB 1.296 43.347 42.059 -0.014 0.000 1.193 239 L HN 0.124 nan 8.230 nan 0.000 0.426 240 K N 4.339 124.733 120.400 -0.011 0.000 2.507 240 K HA 0.789 5.099 4.320 -0.017 0.000 0.252 240 K C -1.536 175.058 176.600 -0.010 0.000 0.943 240 K CA -0.552 55.731 56.287 -0.007 0.000 0.808 240 K CB 1.693 34.188 32.500 -0.007 0.000 1.142 240 K HN 0.751 nan 8.250 nan 0.000 0.426 241 A N 2.800 125.618 122.820 -0.003 0.000 2.287 241 A HA 0.604 4.914 4.320 -0.017 0.000 0.317 241 A C -0.901 176.688 177.584 0.009 0.000 1.220 241 A CA -0.478 51.558 52.037 -0.003 0.000 0.835 241 A CB 1.233 20.232 19.000 -0.002 0.000 1.180 241 A HN 0.580 nan 8.150 nan 0.000 0.500 242 T N 2.335 116.888 114.554 -0.002 0.000 2.881 242 T HA 0.319 4.659 4.350 -0.017 0.000 0.290 242 T C -0.178 174.520 174.700 -0.002 0.000 1.000 242 T CA -0.701 61.400 62.100 0.002 0.000 0.978 242 T CB 1.364 70.225 68.868 -0.012 0.000 0.997 242 T HN 0.721 nan 8.240 nan 0.000 0.443 243 K N 3.371 123.786 120.400 0.024 0.000 2.524 243 K HA 0.121 4.431 4.320 -0.017 0.000 0.279 243 K C -0.536 176.057 176.600 -0.012 0.000 0.993 243 K CA 0.046 56.352 56.287 0.032 0.000 1.030 243 K CB 0.213 32.751 32.500 0.063 0.000 0.891 243 K HN 0.552 nan 8.250 nan 0.000 0.488 244 I N 7.980 128.532 120.570 -0.030 0.000 2.312 244 I HA 0.194 4.354 4.170 -0.017 0.000 0.291 244 I C -1.674 174.433 176.117 -0.017 0.000 1.031 244 I CA -2.025 59.222 61.300 -0.088 0.000 1.293 244 I CB 1.080 38.939 38.000 -0.236 0.000 1.403 244 I HN 0.635 nan 8.210 nan 0.000 0.484 245 P HA 0.334 nan 4.420 nan 0.000 0.287 245 P C -0.678 176.634 177.300 0.020 0.000 1.296 245 P CA -0.411 62.694 63.100 0.007 0.000 0.811 245 P CB 0.611 32.312 31.700 0.001 0.000 1.211 246 N N -2.738 115.972 118.700 0.016 0.000 2.741 246 N HA -0.133 4.597 4.740 -0.017 0.000 0.250 246 N C -0.483 175.056 175.510 0.048 0.000 1.115 246 N CA 0.934 53.998 53.050 0.023 0.000 0.724 246 N CB -1.811 36.693 38.487 0.029 0.000 1.090 246 N HN 0.556 nan 8.380 nan 0.000 0.558 247 K N 0.624 121.054 120.400 0.050 0.000 2.270 247 K HA 0.254 4.564 4.320 -0.017 0.000 0.276 247 K C 1.852 178.458 176.600 0.009 0.000 1.023 247 K CA -0.174 56.161 56.287 0.080 0.000 0.955 247 K CB 0.937 33.503 32.500 0.109 0.000 0.975 247 K HN 0.270 nan 8.250 nan 0.000 0.471 248 I N -1.839 118.763 120.570 0.052 0.000 3.228 248 I HA 0.169 4.329 4.170 -0.017 0.000 0.279 248 I C 0.800 176.997 176.117 0.134 0.000 1.221 248 I CA 0.028 61.369 61.300 0.068 0.000 1.458 248 I CB 0.450 38.511 38.000 0.102 0.000 1.105 248 I HN 0.446 nan 8.210 nan 0.000 0.445 249 G N 0.564 109.442 108.800 0.129 0.000 2.605 249 G HA2 0.615 4.565 3.960 -0.017 0.000 0.296 249 G HA3 0.615 4.565 3.960 -0.017 0.000 0.296 249 G C -0.234 174.783 174.900 0.195 0.000 1.304 249 G CA -0.933 44.311 45.100 0.239 0.000 0.941 249 G HN 0.260 nan 8.290 nan 0.000 0.475 250 L N -0.320 121.102 121.223 0.332 0.000 3.660 250 L HA -0.218 4.112 4.340 -0.017 0.000 0.440 250 L C 2.134 179.094 176.870 0.149 0.000 1.262 250 L CA -0.045 54.969 54.840 0.291 0.000 0.837 250 L CB -0.716 41.489 42.059 0.243 0.000 1.689 250 L HN 0.726 nan 8.230 nan 0.000 0.890 251 R N -0.030 120.408 120.500 -0.105 0.000 2.115 251 R HA -0.059 4.270 4.340 -0.017 0.000 0.230 251 R C 2.057 178.287 176.300 -0.117 0.000 1.111 251 R CA 1.639 57.517 56.100 -0.370 0.000 0.976 251 R CB -0.083 29.540 30.300 -1.129 0.000 0.870 251 R HN 0.562 nan 8.270 nan 0.000 0.445 252 M N 0.296 119.911 119.600 0.025 0.000 2.419 252 M HA 0.002 4.472 4.480 -0.017 0.000 0.264 252 M C 0.436 176.890 176.300 0.255 0.000 1.082 252 M CA 0.544 55.906 55.300 0.103 0.000 1.119 252 M CB 0.268 32.886 32.600 0.030 0.000 1.398 252 M HN -0.153 nan 8.290 nan 0.000 0.453 253 V N 2.973 123.054 119.914 0.277 0.000 2.529 253 V HA -0.061 4.049 4.120 -0.017 0.000 0.292 253 V C 0.553 176.824 176.094 0.295 0.000 1.028 253 V CA 0.183 62.695 62.300 0.354 0.000 1.074 253 V CB 0.376 32.391 31.823 0.321 0.000 0.958 253 V HN 0.314 nan 8.190 nan 0.000 0.481 254 Q N 4.390 124.375 119.800 0.308 0.000 2.844 254 Q HA 0.250 4.579 4.340 -0.017 0.000 0.235 254 Q C -0.198 175.915 176.000 0.188 0.000 1.336 254 Q CA -0.043 55.910 55.803 0.249 0.000 1.026 254 Q CB -0.181 28.752 28.738 0.325 0.000 1.513 254 Q HN 0.716 nan 8.270 nan 0.000 0.577 255 N N 0.233 119.055 118.700 0.204 0.000 2.520 255 N HA 0.461 5.190 4.740 -0.017 0.000 0.273 255 N C 0.112 175.685 175.510 0.105 0.000 1.155 255 N CA 0.096 53.271 53.050 0.208 0.000 0.967 255 N CB 1.066 39.781 38.487 0.381 0.000 1.092 255 N HN 0.435 nan 8.380 nan 0.000 0.457 256 G N 0.172 109.008 108.800 0.060 0.000 2.569 256 G HA2 0.313 4.263 3.960 -0.017 0.000 0.300 256 G HA3 0.313 4.263 3.960 -0.017 0.000 0.300 256 G C -1.325 173.534 174.900 -0.069 0.000 1.269 256 G CA -0.613 44.482 45.100 -0.008 0.000 0.959 256 G HN 0.420 nan 8.290 nan 0.000 0.478 257 D N 0.526 120.872 120.400 -0.091 0.000 2.232 257 D HA 0.338 4.968 4.640 -0.017 0.000 0.242 257 D C -0.119 176.149 176.300 -0.053 0.000 1.093 257 D CA 0.259 54.199 54.000 -0.100 0.000 0.845 257 D CB 2.247 42.979 40.800 -0.113 0.000 1.124 257 D HN 0.147 nan 8.370 nan 0.000 0.467 258 I N 2.777 123.322 120.570 -0.042 0.000 2.355 258 I HA 0.244 4.404 4.170 -0.017 0.000 0.288 258 I C -0.002 176.097 176.117 -0.029 0.000 0.999 258 I CA -0.651 60.631 61.300 -0.030 0.000 1.163 258 I CB 1.645 39.630 38.000 -0.026 0.000 1.316 258 I HN 0.116 nan 8.210 nan 0.000 0.454 259 L N 7.318 128.525 121.223 -0.026 0.000 2.275 259 L HA 0.491 4.821 4.340 -0.017 0.000 0.288 259 L C -0.865 175.992 176.870 -0.023 0.000 1.046 259 L CA -0.584 54.242 54.840 -0.023 0.000 0.805 259 L CB 1.240 43.287 42.059 -0.020 0.000 1.193 259 L HN 0.493 nan 8.230 nan 0.000 0.426 260 L N 5.102 126.310 121.223 -0.024 0.000 2.342 260 L HA 0.428 4.758 4.340 -0.017 0.000 0.276 260 L C -0.736 176.121 176.870 -0.021 0.000 0.997 260 L CA -0.210 54.614 54.840 -0.028 0.000 0.838 260 L CB 1.584 43.618 42.059 -0.041 0.000 1.224 260 L HN 0.547 nan 8.230 nan 0.000 0.416 261 Q N 3.258 123.050 119.800 -0.015 0.000 2.347 261 Q HA 0.342 4.672 4.340 -0.017 0.000 0.265 261 Q C -0.665 175.334 176.000 -0.002 0.000 1.024 261 Q CA -0.859 54.938 55.803 -0.009 0.000 0.731 261 Q CB 1.411 30.145 28.738 -0.007 0.000 1.245 261 Q HN 0.466 nan 8.270 nan 0.000 0.472 262 N N 0.503 119.204 118.700 0.000 0.000 2.688 262 N HA -0.149 4.581 4.740 -0.017 0.000 0.258 262 N C -1.333 174.198 175.510 0.035 0.000 1.016 262 N CA 0.493 53.552 53.050 0.016 0.000 0.747 262 N CB -0.728 37.768 38.487 0.015 0.000 0.895 262 N HN 0.300 nan 8.380 nan 0.000 0.543 263 V N 1.901 121.825 119.914 0.017 0.000 2.385 263 V HA 0.271 4.380 4.120 -0.017 0.000 0.269 263 V C 0.532 176.659 176.094 0.056 0.000 1.043 263 V CA -0.707 61.608 62.300 0.026 0.000 0.906 263 V CB 0.432 32.240 31.823 -0.025 0.000 0.995 263 V HN 0.302 nan 8.190 nan 0.000 0.467 264 F N 6.455 126.384 119.950 -0.035 0.000 2.412 264 F HA 0.599 5.117 4.527 -0.016 0.000 0.348 264 F C -0.075 175.722 175.800 -0.005 0.000 1.102 264 F CA -0.287 57.701 58.000 -0.019 0.000 1.196 264 F CB 1.362 40.356 39.000 -0.011 0.000 1.144 264 F HN 0.298 nan 8.300 nan 0.000 0.541 265 V N 9.010 128.415 119.914 -0.847 0.000 2.567 265 V HA 0.523 4.633 4.120 -0.017 0.000 0.298 265 V C -2.506 173.146 176.094 -0.736 0.000 1.047 265 V CA -2.148 59.777 62.300 -0.626 0.000 0.880 265 V CB 1.706 33.374 31.823 -0.259 0.000 1.009 265 V HN 0.725 nan 8.190 nan 0.000 0.429 266 P HA 0.194 nan 4.420 nan 0.000 0.271 266 P C 0.209 177.519 177.300 0.017 0.000 1.233 266 P CA 0.123 63.063 63.100 -0.267 0.000 0.789 266 P CB 0.890 32.563 31.700 -0.046 0.000 0.951 267 D N 0.430 120.884 120.400 0.089 0.000 2.190 267 D HA -0.193 4.437 4.640 -0.017 0.000 0.200 267 D C 1.731 178.117 176.300 0.144 0.000 0.992 267 D CA 1.489 55.593 54.000 0.173 0.000 0.854 267 D CB -0.118 40.750 40.800 0.113 0.000 0.936 267 D HN 0.631 nan 8.370 nan 0.000 0.462 268 E N 0.107 120.361 120.200 0.090 0.000 2.274 268 E HA -0.126 4.214 4.350 -0.017 0.000 0.194 268 E C 0.722 177.366 176.600 0.073 0.000 0.996 268 E CA 0.724 57.165 56.400 0.067 0.000 0.840 268 E CB 0.008 29.739 29.700 0.051 0.000 0.772 268 E HN 0.069 nan 8.360 nan 0.000 0.491 269 D N 0.895 121.343 120.400 0.080 0.000 2.339 269 D HA 0.033 4.663 4.640 -0.017 0.000 0.217 269 D C 0.340 176.654 176.300 0.023 0.000 1.050 269 D CA 0.075 54.115 54.000 0.068 0.000 0.856 269 D CB 0.053 40.877 40.800 0.040 0.000 0.922 269 D HN 0.085 nan 8.370 nan 0.000 0.518 270 R N 0.963 121.486 120.500 0.038 0.000 2.490 270 R HA 0.245 4.575 4.340 -0.017 0.000 0.280 270 R C -0.346 175.827 176.300 -0.212 0.000 1.077 270 R CA -0.315 55.700 56.100 -0.142 0.000 1.065 270 R CB 0.512 30.773 30.300 -0.065 0.000 1.003 270 R HN -0.034 nan 8.270 nan 0.000 0.470 271 L N 7.351 128.344 121.223 -0.385 0.000 2.261 271 L HA 0.266 4.595 4.340 -0.017 0.000 0.289 271 L C -1.567 175.169 176.870 -0.223 0.000 1.059 271 L CA -1.907 52.772 54.840 -0.269 0.000 0.816 271 L CB 1.676 43.556 42.059 -0.298 0.000 1.191 271 L HN 0.554 nan 8.230 nan 0.000 0.431 272 P HA -0.084 nan 4.420 nan 0.000 0.225 272 P C 1.249 178.502 177.300 -0.079 0.000 1.148 272 P CA 0.617 63.667 63.100 -0.083 0.000 0.779 272 P CB 0.342 32.015 31.700 -0.046 0.000 0.780 273 G N -1.043 107.704 108.800 -0.087 0.000 3.088 273 G HA2 0.133 4.083 3.960 -0.017 0.000 0.217 273 G HA3 0.133 4.083 3.960 -0.017 0.000 0.217 273 G C -0.207 174.654 174.900 -0.064 0.000 1.159 273 G CA 0.154 45.216 45.100 -0.064 0.000 0.760 273 G HN 0.320 nan 8.290 nan 0.000 0.550 274 V N 0.655 120.511 119.914 -0.097 0.000 2.327 274 V HA 0.444 4.554 4.120 -0.017 0.000 0.272 274 V C -0.411 175.619 176.094 -0.108 0.000 1.019 274 V CA -0.798 61.454 62.300 -0.080 0.000 0.814 274 V CB 0.782 32.589 31.823 -0.027 0.000 1.040 274 V HN 0.152 nan 8.190 nan 0.000 0.440 275 N N 3.569 122.231 118.700 -0.064 0.000 2.205 275 N HA 0.301 5.031 4.740 -0.017 0.000 0.201 275 N C 0.027 175.528 175.510 -0.015 0.000 1.128 275 N CA 0.308 53.329 53.050 -0.048 0.000 0.867 275 N CB 1.016 39.487 38.487 -0.026 0.000 0.996 275 N HN 0.575 nan 8.380 nan 0.000 0.503 276 S N -1.506 114.191 115.700 -0.004 0.000 2.596 276 S HA 0.272 4.732 4.470 -0.017 0.000 0.270 276 S C -0.256 174.378 174.600 0.056 0.000 1.155 276 S CA -0.685 57.536 58.200 0.034 0.000 0.827 276 S CB 0.117 63.332 63.200 0.026 0.000 1.130 276 S HN 0.033 nan 8.310 nan 0.000 0.467 277 F N 2.406 122.321 119.950 -0.058 0.000 2.216 277 F HA -0.032 4.486 4.527 -0.014 0.000 0.300 277 F C 2.171 177.924 175.800 -0.079 0.000 1.085 277 F CA 2.118 60.066 58.000 -0.087 0.000 1.326 277 F CB -0.272 38.672 39.000 -0.093 0.000 1.027 277 F HN 0.774 nan 8.300 nan 0.000 0.497 278 Q N 0.058 119.822 119.800 -0.060 0.000 2.217 278 Q HA -0.261 4.069 4.340 -0.017 0.000 0.209 278 Q C 1.726 177.613 176.000 -0.189 0.000 0.988 278 Q CA 1.933 57.659 55.803 -0.127 0.000 0.878 278 Q CB -0.343 28.375 28.738 -0.032 0.000 0.909 278 Q HN 0.487 nan 8.270 nan 0.000 0.424 279 D N -0.636 119.672 120.400 -0.153 0.000 2.183 279 D HA -0.109 4.521 4.640 -0.017 0.000 0.203 279 D C 2.093 178.299 176.300 -0.157 0.000 0.969 279 D CA 1.794 55.724 54.000 -0.117 0.000 0.842 279 D CB -0.215 40.549 40.800 -0.059 0.000 0.957 279 D HN 0.416 nan 8.370 nan 0.000 0.484 280 T N -1.640 112.735 114.554 -0.300 0.000 2.904 280 T HA -0.034 4.306 4.350 -0.017 0.000 0.267 280 T C 2.145 176.612 174.700 -0.388 0.000 1.059 280 T CA 1.055 62.936 62.100 -0.365 0.000 1.137 280 T CB -0.150 68.313 68.868 -0.675 0.000 0.879 280 T HN -0.148 nan 8.240 nan 0.000 0.467 281 S N 1.157 116.530 115.700 -0.546 0.000 2.402 281 S HA 0.052 4.512 4.470 -0.017 0.000 0.229 281 S C 2.628 177.109 174.600 -0.199 0.000 1.021 281 S CA 1.381 59.350 58.200 -0.385 0.000 0.974 281 S CB -0.563 62.405 63.200 -0.387 0.000 0.800 281 S HN 0.902 nan 8.310 nan 0.000 0.484 282 K N 1.076 121.379 120.400 -0.162 0.000 2.026 282 K HA -0.007 4.302 4.320 -0.017 0.000 0.208 282 K C 2.168 178.726 176.600 -0.069 0.000 1.048 282 K CA 1.744 57.979 56.287 -0.086 0.000 0.929 282 K CB -1.403 nan 32.500 nan 0.000 0.713 282 K HN 0.287 nan 8.250 nan 0.000 0.439 283 V N 0.997 120.864 119.914 -0.078 0.000 2.307 283 V HA -0.146 3.964 4.120 -0.017 0.000 0.245 283 V C 2.539 178.540 176.094 -0.155 0.000 1.045 283 V CA 1.544 63.795 62.300 -0.082 0.000 1.024 283 V CB -0.317 31.503 31.823 -0.005 0.000 0.651 283 V HN 0.510 nan 8.190 nan 0.000 0.449 284 L N -0.073 121.052 121.223 -0.164 0.000 2.261 284 L HA -0.176 4.153 4.340 -0.017 0.000 0.216 284 L C 2.573 179.354 176.870 -0.147 0.000 1.114 284 L CA 1.256 55.982 54.840 -0.191 0.000 0.777 284 L CB -0.555 41.416 42.059 -0.147 0.000 0.910 284 L HN 0.390 nan 8.230 nan 0.000 0.440 285 A N -0.629 122.124 122.820 -0.111 0.000 1.898 285 A HA -0.121 4.189 4.320 -0.017 0.000 0.216 285 A C 2.227 179.748 177.584 -0.105 0.000 1.181 285 A CA 1.552 53.545 52.037 -0.073 0.000 0.620 285 A CB -0.601 18.383 19.000 -0.028 0.000 0.819 285 A HN 0.196 nan 8.150 nan 0.000 0.442 286 V N 1.026 120.854 119.914 -0.144 0.000 2.427 286 V HA -0.209 3.901 4.120 -0.017 0.000 0.248 286 V C 2.963 178.892 176.094 -0.274 0.000 1.051 286 V CA 2.220 64.351 62.300 -0.282 0.000 1.048 286 V CB -0.993 30.670 31.823 -0.268 0.000 0.666 286 V HN 0.791 nan 8.190 nan 0.000 0.456 287 S N 0.720 116.275 115.700 -0.242 0.000 2.383 287 S HA -0.216 4.243 4.470 -0.017 0.000 0.227 287 S C 2.042 176.542 174.600 -0.167 0.000 1.026 287 S CA 1.120 59.172 58.200 -0.246 0.000 0.981 287 S CB -0.578 62.409 63.200 -0.354 0.000 0.818 287 S HN 0.540 nan 8.310 nan 0.000 0.472 288 R N 0.512 120.930 120.500 -0.136 0.000 2.303 288 R HA 0.021 4.350 4.340 -0.017 0.000 0.225 288 R C 1.882 178.163 176.300 -0.032 0.000 1.114 288 R CA 1.100 57.160 56.100 -0.067 0.000 1.007 288 R CB -0.505 29.764 30.300 -0.052 0.000 0.861 288 R HN 0.421 nan 8.270 nan 0.000 0.471 289 V N 0.037 119.915 119.914 -0.060 0.000 2.446 289 V HA -0.156 3.954 4.120 -0.017 0.000 0.244 289 V C 2.027 178.194 176.094 0.122 0.000 1.039 289 V CA 1.148 63.451 62.300 0.005 0.000 1.045 289 V CB -0.221 31.549 31.823 -0.090 0.000 0.681 289 V HN 0.156 nan 8.190 nan 0.000 0.459 290 M N 0.065 119.673 119.600 0.012 0.000 2.132 290 M HA -0.096 4.373 4.480 -0.017 0.000 0.263 290 M C 2.019 178.389 176.300 0.115 0.000 1.065 290 M CA 1.627 56.951 55.300 0.041 0.000 1.122 290 M CB -0.633 31.922 32.600 -0.076 0.000 1.365 290 M HN 0.188 nan 8.290 nan 0.000 0.411 291 V N -0.325 119.628 119.914 0.065 0.000 2.407 291 V HA -0.227 3.883 4.120 -0.017 0.000 0.248 291 V C 2.472 178.637 176.094 0.117 0.000 1.055 291 V CA 1.651 64.016 62.300 0.108 0.000 1.049 291 V CB -1.701 30.184 31.823 0.104 0.000 0.662 291 V HN 0.537 nan 8.190 nan 0.000 0.455 292 A N -1.150 121.723 122.820 0.087 0.000 2.024 292 A HA -0.244 4.066 4.320 -0.017 0.000 0.220 292 A C 1.849 179.400 177.584 -0.054 0.000 1.164 292 A CA 1.758 53.803 52.037 0.013 0.000 0.643 292 A CB -0.798 18.184 19.000 -0.030 0.000 0.806 292 A HN 0.709 nan 8.150 nan 0.000 0.451 293 W N -0.249 121.039 121.300 -0.020 0.000 3.003 293 W HA 0.091 4.743 4.660 -0.012 0.000 0.257 293 W C 2.408 178.929 176.519 0.004 0.000 1.308 293 W CA 0.681 58.007 57.345 -0.031 0.000 1.529 293 W CB 0.051 29.471 29.460 -0.067 0.000 1.115 293 W HN 0.430 nan 8.180 nan 0.000 0.659 294 Q N 0.733 120.654 119.800 0.202 0.000 1.967 294 Q HA -0.191 4.139 4.340 -0.017 0.000 0.202 294 Q C -0.162 175.900 176.000 0.103 0.000 0.985 294 Q CA 1.792 57.687 55.803 0.153 0.000 0.839 294 Q CB -1.616 27.208 28.738 0.143 0.000 0.906 294 Q HN 0.089 nan 8.270 nan 0.000 0.423 295 P HA -0.181 nan 4.420 nan 0.000 0.218 295 P C 1.202 178.516 177.300 0.024 0.000 1.148 295 P CA 1.314 64.428 63.100 0.022 0.000 0.822 295 P CB -0.183 31.511 31.700 -0.009 0.000 0.784 296 I N 0.064 120.632 120.570 -0.004 0.000 2.099 296 I HA -0.221 3.939 4.170 -0.017 0.000 0.239 296 I C 2.759 178.948 176.117 0.119 0.000 1.066 296 I CA 2.107 63.402 61.300 -0.009 0.000 1.324 296 I CB -1.527 36.346 38.000 -0.212 0.000 1.037 296 I HN 0.007 nan 8.210 nan 0.000 0.401 297 G N 1.030 109.940 108.800 0.184 0.000 2.446 297 G HA2 -0.221 3.729 3.960 -0.017 0.000 0.217 297 G HA3 -0.221 3.729 3.960 -0.017 0.000 0.217 297 G C 1.707 176.708 174.900 0.167 0.000 1.168 297 G CA 0.841 46.064 45.100 0.206 0.000 0.771 297 G HN 0.333 nan 8.290 nan 0.000 0.551 298 I N 1.169 121.817 120.570 0.130 0.000 2.151 298 I HA -0.232 3.927 4.170 -0.017 0.000 0.243 298 I C 3.022 179.210 176.117 0.118 0.000 1.080 298 I CA 1.467 62.835 61.300 0.113 0.000 1.339 298 I CB -0.182 37.864 38.000 0.075 0.000 1.039 298 I HN 0.108 nan 8.210 nan 0.000 0.409 299 S N 0.221 115.981 115.700 0.101 0.000 2.383 299 S HA -0.141 4.319 4.470 -0.017 0.000 0.227 299 S C 1.987 176.681 174.600 0.156 0.000 1.026 299 S CA 1.293 59.554 58.200 0.101 0.000 0.981 299 S CB -0.240 62.997 63.200 0.062 0.000 0.818 299 S HN 0.336 nan 8.310 nan 0.000 0.472 300 M N 1.145 120.853 119.600 0.180 0.000 2.080 300 M HA -0.085 4.385 4.480 -0.017 0.000 0.260 300 M C 2.547 179.000 176.300 0.255 0.000 1.068 300 M CA 1.677 57.113 55.300 0.225 0.000 1.109 300 M CB -0.963 31.785 32.600 0.245 0.000 1.342 300 M HN 0.479 nan 8.290 nan 0.000 0.405 301 G N 0.393 109.345 108.800 0.253 0.000 2.440 301 G HA2 -0.196 3.754 3.960 -0.017 0.000 0.218 301 G HA3 -0.196 3.754 3.960 -0.017 0.000 0.218 301 G C 1.450 176.454 174.900 0.174 0.000 1.154 301 G CA 0.858 46.137 45.100 0.299 0.000 0.767 301 G HN 0.407 nan 8.290 nan 0.000 0.552 302 I N -0.814 119.844 120.570 0.146 0.000 2.142 302 I HA -0.203 3.957 4.170 -0.017 0.000 0.240 302 I C 2.463 178.630 176.117 0.084 0.000 1.078 302 I CA 1.492 62.842 61.300 0.085 0.000 1.343 302 I CB -0.396 37.652 38.000 0.079 0.000 1.046 302 I HN 0.242 nan 8.210 nan 0.000 0.405 303 Y N 2.075 122.402 120.300 0.045 0.000 2.128 303 Y HA -0.328 4.212 4.550 -0.017 0.000 0.284 303 Y C 2.291 178.228 175.900 0.063 0.000 1.154 303 Y CA 1.888 60.018 58.100 0.050 0.000 1.149 303 Y CB -0.282 38.209 38.460 0.053 0.000 0.976 303 Y HN 0.214 nan 8.280 nan 0.000 0.505 304 D N -0.219 120.298 120.400 0.195 0.000 2.116 304 D HA -0.229 4.400 4.640 -0.017 0.000 0.193 304 D C 2.186 178.454 176.300 -0.053 0.000 0.998 304 D CA 1.519 55.571 54.000 0.087 0.000 0.836 304 D CB -0.265 40.609 40.800 0.125 0.000 0.951 304 D HN 0.342 nan 8.370 nan 0.000 0.449 305 M N 0.381 119.922 119.600 -0.099 0.000 2.086 305 M HA -0.134 4.336 4.480 -0.017 0.000 0.261 305 M C 2.503 178.772 176.300 -0.051 0.000 1.067 305 M CA 0.900 56.135 55.300 -0.108 0.000 1.116 305 M CB -1.070 31.462 32.600 -0.113 0.000 1.348 305 M HN 0.136 nan 8.290 nan 0.000 0.407 306 C N -1.230 118.000 119.300 -0.117 0.000 2.432 306 C HA -0.178 4.271 4.460 -0.017 0.000 0.277 306 C C 2.672 177.571 174.990 -0.152 0.000 1.249 306 C CA 1.176 60.105 59.018 -0.148 0.000 1.725 306 C CB -1.432 26.184 27.740 -0.206 0.000 2.028 306 C HN 0.624 nan 8.230 nan 0.000 0.477 307 H N 0.759 119.588 119.070 -0.401 0.000 2.319 307 H HA -0.184 4.362 4.556 -0.016 0.000 0.297 307 H C 2.573 177.826 175.328 -0.126 0.000 1.097 307 H CA 2.278 58.116 56.048 -0.349 0.000 1.285 307 H CB -0.163 29.353 29.762 -0.410 0.000 1.368 307 H HN 0.289 nan 8.280 nan 0.000 0.495 308 R N -0.807 119.742 120.500 0.082 0.000 2.073 308 R HA -0.157 4.173 4.340 -0.017 0.000 0.229 308 R C 2.113 178.444 176.300 0.052 0.000 1.120 308 R CA 1.514 57.662 56.100 0.080 0.000 0.967 308 R CB -0.651 29.694 30.300 0.074 0.000 0.862 308 R HN 0.481 nan 8.270 nan 0.000 0.436 309 Y N 1.031 121.303 120.300 -0.047 0.000 2.145 309 Y HA -0.235 4.304 4.550 -0.017 0.000 0.286 309 Y C 1.933 177.800 175.900 -0.056 0.000 1.145 309 Y CA 1.459 59.536 58.100 -0.038 0.000 1.148 309 Y CB -0.159 38.260 38.460 -0.069 0.000 0.981 309 Y HN 0.037 nan 8.280 nan 0.000 0.507 310 L N 0.312 121.622 121.223 0.145 0.000 2.265 310 L HA -0.180 4.149 4.340 -0.017 0.000 0.215 310 L C 2.363 179.204 176.870 -0.048 0.000 1.117 310 L CA 1.450 56.319 54.840 0.048 0.000 0.782 310 L CB -1.076 40.969 42.059 -0.022 0.000 0.914 310 L HN -0.014 nan 8.230 nan 0.000 0.441 311 K N -1.161 119.183 120.400 -0.093 0.000 2.186 311 K HA 0.041 4.351 4.320 -0.017 0.000 0.202 311 K C 1.992 178.543 176.600 -0.081 0.000 1.052 311 K CA 0.660 56.890 56.287 -0.096 0.000 0.965 311 K CB 0.104 32.545 32.500 -0.099 0.000 0.746 311 K HN 0.526 nan 8.250 nan 0.000 0.457 312 E N -0.554 119.582 120.200 -0.107 0.000 2.060 312 E HA 0.055 4.395 4.350 -0.017 0.000 0.189 312 E C 1.104 177.598 176.600 -0.176 0.000 0.974 312 E CA 0.151 56.471 56.400 -0.133 0.000 0.808 312 E CB 0.167 29.781 29.700 -0.144 0.000 0.768 312 E HN -0.038 nan 8.360 nan 0.000 0.453 313 R N 2.374 122.722 120.500 -0.252 0.000 2.316 313 R HA 0.051 4.381 4.340 -0.017 0.000 0.314 313 R C -0.711 175.540 176.300 -0.082 0.000 1.069 313 R CA 0.258 56.221 56.100 -0.228 0.000 0.959 313 R CB 0.293 30.393 30.300 -0.334 0.000 0.987 313 R HN -0.061 nan 8.270 nan 0.000 0.446 314 K N 3.429 123.784 120.400 -0.076 0.000 2.138 314 K HA 0.340 4.650 4.320 -0.017 0.000 0.263 314 K C -0.415 176.189 176.600 0.007 0.000 0.965 314 K CA -0.955 55.326 56.287 -0.009 0.000 0.868 314 K CB 1.769 34.247 32.500 -0.037 0.000 1.083 314 K HN 0.370 nan 8.250 nan 0.000 0.443 315 Q N 0.559 120.424 119.800 0.109 0.000 2.309 315 Q HA 0.354 4.684 4.340 -0.017 0.000 0.273 315 Q C -1.235 174.921 176.000 0.260 0.000 1.040 315 Q CA -0.449 55.371 55.803 0.030 0.000 0.834 315 Q CB 0.863 29.604 28.738 0.004 0.000 1.345 315 Q HN 0.562 nan 8.270 nan 0.000 0.414 316 F N 1.771 121.781 119.950 0.100 0.000 3.093 316 F HA -0.223 4.294 4.527 -0.017 0.000 0.287 316 F C 1.183 177.050 175.800 0.111 0.000 0.882 316 F CA 1.214 59.289 58.000 0.125 0.000 1.063 316 F CB -1.611 37.520 39.000 0.218 0.000 1.097 316 F HN 0.891 nan 8.300 nan 0.000 0.604 317 G N -0.865 108.031 108.800 0.159 0.000 2.160 317 G HA2 0.147 4.097 3.960 -0.017 0.000 0.251 317 G HA3 0.147 4.097 3.960 -0.017 0.000 0.251 317 G C 0.029 174.972 174.900 0.072 0.000 1.008 317 G CA 0.142 45.294 45.100 0.087 0.000 0.724 317 G HN 1.749 nan 8.290 nan 0.000 0.514 318 A N -0.931 121.958 122.820 0.115 0.000 2.587 318 A HA 0.922 5.232 4.320 -0.017 0.000 0.293 318 A C -2.938 174.688 177.584 0.070 0.000 1.087 318 A CA -1.383 50.666 52.037 0.020 0.000 0.692 318 A CB 1.718 20.631 19.000 -0.145 0.000 1.291 318 A HN 0.063 nan 8.150 nan 0.000 0.407 319 P HA 0.208 nan 4.420 nan 0.000 0.269 319 P C 0.806 178.180 177.300 0.124 0.000 1.209 319 P CA -0.166 62.947 63.100 0.022 0.000 0.776 319 P CB 0.438 32.115 31.700 -0.039 0.000 0.876 320 L N 1.708 123.042 121.223 0.185 0.000 2.349 320 L HA -0.218 4.112 4.340 -0.017 0.000 0.220 320 L C 2.114 179.133 176.870 0.248 0.000 1.130 320 L CA 1.535 56.564 54.840 0.314 0.000 0.791 320 L CB -0.728 41.446 42.059 0.193 0.000 0.918 320 L HN 0.444 nan 8.230 nan 0.000 0.444 321 A N -0.293 122.571 122.820 0.072 0.000 2.168 321 A HA 0.078 4.388 4.320 -0.017 0.000 0.215 321 A C 2.400 179.961 177.584 -0.039 0.000 1.152 321 A CA 1.134 53.163 52.037 -0.013 0.000 0.716 321 A CB -0.327 18.610 19.000 -0.105 0.000 0.794 321 A HN 0.367 nan 8.150 nan 0.000 0.465 322 A N -0.979 121.776 122.820 -0.107 0.000 2.119 322 A HA 0.355 4.665 4.320 -0.017 0.000 0.216 322 A C 0.377 177.762 177.584 -0.331 0.000 1.152 322 A CA 0.023 51.892 52.037 -0.279 0.000 0.708 322 A CB -0.340 18.398 19.000 -0.437 0.000 0.805 322 A HN 0.360 nan 8.150 nan 0.000 0.460 323 F N 0.130 120.068 119.950 -0.021 0.000 2.410 323 F HA 0.244 4.761 4.527 -0.017 0.000 0.348 323 F C 1.542 177.325 175.800 -0.029 0.000 1.106 323 F CA -0.397 57.588 58.000 -0.026 0.000 1.163 323 F CB 0.858 39.847 39.000 -0.018 0.000 1.129 323 F HN 0.160 nan 8.300 nan 0.000 0.516 324 Q N 1.223 121.100 119.800 0.129 0.000 2.082 324 Q HA -0.235 4.094 4.340 -0.017 0.000 0.211 324 Q C 2.028 178.067 176.000 0.064 0.000 1.002 324 Q CA 1.670 57.512 55.803 0.066 0.000 0.868 324 Q CB -0.166 28.599 28.738 0.044 0.000 0.931 324 Q HN 0.615 nan 8.270 nan 0.000 0.414 325 L N 0.878 122.146 121.223 0.075 0.000 2.042 325 L HA -0.217 4.112 4.340 -0.017 0.000 0.210 325 L C 1.700 178.592 176.870 0.036 0.000 1.076 325 L CA 1.830 56.692 54.840 0.037 0.000 0.749 325 L CB -0.970 41.095 42.059 0.010 0.000 0.893 325 L HN 0.274 nan 8.230 nan 0.000 0.432 326 N N -1.564 117.178 118.700 0.070 0.000 2.171 326 N HA -0.176 4.553 4.740 -0.017 0.000 0.184 326 N C 1.709 177.239 175.510 0.032 0.000 1.021 326 N CA 0.672 53.753 53.050 0.052 0.000 0.854 326 N CB -0.043 38.503 38.487 0.097 0.000 0.994 326 N HN 0.470 nan 8.380 nan 0.000 0.426 327 Q N 0.793 120.616 119.800 0.038 0.000 2.124 327 Q HA -0.223 4.107 4.340 -0.017 0.000 0.202 327 Q C 2.081 178.094 176.000 0.022 0.000 0.977 327 Q CA 1.182 56.996 55.803 0.018 0.000 0.850 327 Q CB -0.063 28.681 28.738 0.011 0.000 0.901 327 Q HN 0.470 nan 8.270 nan 0.000 0.429 328 Q N 0.896 120.709 119.800 0.023 0.000 2.020 328 Q HA -0.216 4.114 4.340 -0.017 0.000 0.202 328 Q C 1.747 177.759 176.000 0.020 0.000 0.982 328 Q CA 1.345 57.160 55.803 0.020 0.000 0.838 328 Q CB 0.151 28.898 28.738 0.016 0.000 0.899 328 Q HN 0.057 nan 8.270 nan 0.000 0.423 329 K N 0.500 120.909 120.400 0.014 0.000 2.044 329 K HA -0.188 4.122 4.320 -0.017 0.000 0.210 329 K C 1.953 178.573 176.600 0.033 0.000 1.049 329 K CA 1.293 57.586 56.287 0.010 0.000 0.927 329 K CB -0.499 31.996 32.500 -0.008 0.000 0.713 329 K HN 0.185 nan 8.250 nan 0.000 0.443 330 L N -0.085 121.161 121.223 0.038 0.000 2.093 330 L HA -0.119 4.211 4.340 -0.017 0.000 0.208 330 L C 1.800 178.775 176.870 0.175 0.000 1.085 330 L CA 1.339 56.233 54.840 0.090 0.000 0.755 330 L CB -0.122 41.952 42.059 0.025 0.000 0.904 330 L HN -0.031 nan 8.230 nan 0.000 0.435 331 V N -0.928 119.038 119.914 0.087 0.000 2.548 331 V HA -0.238 3.872 4.120 -0.017 0.000 0.249 331 V C 2.453 178.563 176.094 0.026 0.000 1.055 331 V CA 1.523 63.850 62.300 0.045 0.000 1.065 331 V CB -0.355 31.479 31.823 0.019 0.000 0.681 331 V HN 0.514 nan 8.190 nan 0.000 0.462 332 Q N -0.788 119.032 119.800 0.034 0.000 2.050 332 Q HA -0.211 4.119 4.340 -0.017 0.000 0.202 332 Q C 2.297 178.310 176.000 0.022 0.000 0.980 332 Q CA 1.959 57.775 55.803 0.022 0.000 0.840 332 Q CB -0.221 28.526 28.738 0.015 0.000 0.898 332 Q HN 0.558 nan 8.270 nan 0.000 0.424 333 M N -0.282 119.353 119.600 0.058 0.000 2.065 333 M HA -0.214 4.256 4.480 -0.017 0.000 0.259 333 M C 2.110 178.420 176.300 0.017 0.000 1.069 333 M CA 1.165 56.516 55.300 0.084 0.000 1.110 333 M CB -0.359 32.363 32.600 0.203 0.000 1.328 333 M HN 0.230 nan 8.290 nan 0.000 0.405 334 L N 0.519 121.713 121.223 -0.049 0.000 1.990 334 L HA -0.140 4.190 4.340 -0.017 0.000 0.213 334 L C 2.367 179.124 176.870 -0.189 0.000 1.072 334 L CA 2.405 57.051 54.840 -0.324 0.000 0.755 334 L CB -1.347 40.471 42.059 -0.402 0.000 0.889 334 L HN 0.320 nan 8.230 nan 0.000 0.432 335 G N -1.101 107.637 108.800 -0.104 0.000 2.514 335 G HA2 -0.365 3.585 3.960 -0.017 0.000 0.217 335 G HA3 -0.365 3.585 3.960 -0.017 0.000 0.217 335 G C 1.429 176.322 174.900 -0.011 0.000 1.198 335 G CA 1.066 46.128 45.100 -0.063 0.000 0.780 335 G HN 0.601 nan 8.290 nan 0.000 0.565 336 N N -0.055 118.649 118.700 0.008 0.000 2.069 336 N HA -0.193 4.536 4.740 -0.017 0.000 0.196 336 N C 2.224 177.759 175.510 0.043 0.000 1.024 336 N CA 1.483 54.545 53.050 0.020 0.000 0.869 336 N CB -0.230 38.237 38.487 -0.034 0.000 1.035 336 N HN 0.204 nan 8.380 nan 0.000 0.434 337 V N 1.640 121.562 119.914 0.014 0.000 2.295 337 V HA -0.219 3.891 4.120 -0.017 0.000 0.246 337 V C 2.348 178.516 176.094 0.123 0.000 1.049 337 V CA 1.517 63.847 62.300 0.050 0.000 1.024 337 V CB -0.474 31.355 31.823 0.010 0.000 0.648 337 V HN 0.339 nan 8.190 nan 0.000 0.447 338 Q N 0.286 120.138 119.800 0.088 0.000 2.050 338 Q HA -0.155 4.175 4.340 -0.017 0.000 0.202 338 Q C 2.425 178.550 176.000 0.209 0.000 0.980 338 Q CA 2.041 57.963 55.803 0.199 0.000 0.840 338 Q CB -0.985 27.590 28.738 -0.271 0.000 0.898 338 Q HN 0.629 nan 8.270 nan 0.000 0.424 339 A N 0.748 123.667 122.820 0.164 0.000 1.933 339 A HA -0.135 4.174 4.320 -0.017 0.000 0.218 339 A C 2.207 179.956 177.584 0.275 0.000 1.175 339 A CA 1.476 53.652 52.037 0.233 0.000 0.628 339 A CB -0.482 18.729 19.000 0.352 0.000 0.814 339 A HN 0.300 nan 8.150 nan 0.000 0.444 340 M N -2.367 117.386 119.600 0.255 0.000 2.132 340 M HA -0.028 4.442 4.480 -0.017 0.000 0.263 340 M C 2.137 178.395 176.300 -0.070 0.000 1.065 340 M CA 1.576 56.977 55.300 0.169 0.000 1.122 340 M CB -0.385 32.252 32.600 0.061 0.000 1.365 340 M HN 0.550 nan 8.290 nan 0.000 0.411 341 F N 1.331 121.122 119.950 -0.266 0.000 2.069 341 F HA -0.240 4.277 4.527 -0.017 0.000 0.298 341 F C 1.969 177.586 175.800 -0.305 0.000 1.113 341 F CA 1.640 59.335 58.000 -0.508 0.000 1.214 341 F CB -0.166 38.285 39.000 -0.915 0.000 0.978 341 F HN -0.055 nan 8.300 nan 0.000 0.474 342 L N -0.673 120.650 121.223 0.168 0.000 2.079 342 L HA -0.274 4.056 4.340 -0.017 0.000 0.210 342 L C 2.443 179.427 176.870 0.190 0.000 1.081 342 L CA 1.338 56.330 54.840 0.254 0.000 0.752 342 L CB -0.560 41.646 42.059 0.245 0.000 0.896 342 L HN 0.286 nan 8.230 nan 0.000 0.433 343 M N -0.142 119.479 119.600 0.036 0.000 2.086 343 M HA -0.100 4.370 4.480 -0.017 0.000 0.261 343 M C 2.107 178.352 176.300 -0.092 0.000 1.067 343 M CA 2.074 57.350 55.300 -0.040 0.000 1.116 343 M CB -0.991 31.585 32.600 -0.040 0.000 1.348 343 M HN 0.170 nan 8.290 nan 0.000 0.407 344 G N -1.750 106.862 108.800 -0.312 0.000 2.402 344 G HA2 -0.288 3.662 3.960 -0.017 0.000 0.216 344 G HA3 -0.288 3.662 3.960 -0.017 0.000 0.216 344 G C 1.349 176.260 174.900 0.018 0.000 1.162 344 G CA 0.798 45.584 45.100 -0.522 0.000 0.777 344 G HN 0.667 nan 8.290 nan 0.000 0.539 345 W N 1.505 122.734 121.300 -0.118 0.000 2.338 345 W HA -0.098 4.553 4.660 -0.015 0.000 0.304 345 W C 2.651 179.226 176.519 0.092 0.000 1.212 345 W CA 1.745 59.157 57.345 0.112 0.000 1.264 345 W CB -0.027 29.462 29.460 0.048 0.000 1.142 345 W HN 0.153 nan 8.180 nan 0.000 0.512 346 R N 0.266 120.798 120.500 0.053 0.000 2.115 346 R HA -0.120 4.209 4.340 -0.017 0.000 0.230 346 R C 2.094 178.300 176.300 -0.157 0.000 1.111 346 R CA 1.633 57.624 56.100 -0.181 0.000 0.976 346 R CB -1.115 29.203 30.300 0.029 0.000 0.870 346 R HN 0.312 nan 8.270 nan 0.000 0.445 347 L N -0.256 120.935 121.223 -0.053 0.000 2.131 347 L HA -0.151 4.179 4.340 -0.017 0.000 0.210 347 L C 1.823 178.699 176.870 0.010 0.000 1.092 347 L CA 1.559 56.391 54.840 -0.012 0.000 0.759 347 L CB -0.593 41.473 42.059 0.011 0.000 0.903 347 L HN 0.302 nan 8.230 nan 0.000 0.435 348 C N -0.760 118.544 119.300 0.006 0.000 2.446 348 C HA -0.074 4.376 4.460 -0.017 0.000 0.277 348 C C 2.641 177.570 174.990 -0.102 0.000 1.275 348 C CA 0.223 59.228 59.018 -0.022 0.000 1.727 348 C CB -0.752 26.959 27.740 -0.049 0.000 2.010 348 C HN 0.420 nan 8.230 nan 0.000 0.486 349 K N 0.959 121.183 120.400 -0.293 0.000 2.148 349 K HA 0.044 4.354 4.320 -0.017 0.000 0.204 349 K C 1.806 178.302 176.600 -0.175 0.000 1.050 349 K CA 0.980 57.073 56.287 -0.323 0.000 0.942 349 K CB -0.592 31.549 32.500 -0.598 0.000 0.724 349 K HN 0.526 nan 8.250 nan 0.000 0.446 350 L N -0.497 120.652 121.223 -0.124 0.000 2.093 350 L HA -0.184 4.145 4.340 -0.017 0.000 0.208 350 L C 2.452 179.305 176.870 -0.027 0.000 1.085 350 L CA 1.142 55.942 54.840 -0.066 0.000 0.755 350 L CB -0.449 41.586 42.059 -0.040 0.000 0.904 350 L HN 0.079 nan 8.230 nan 0.000 0.435 351 Y N 0.956 121.198 120.300 -0.097 0.000 2.163 351 Y HA -0.230 4.308 4.550 -0.020 0.000 0.288 351 Y C 2.543 178.395 175.900 -0.081 0.000 1.136 351 Y CA 1.567 59.620 58.100 -0.079 0.000 1.147 351 Y CB -0.050 38.368 38.460 -0.070 0.000 0.987 351 Y HN 0.127 nan 8.280 nan 0.000 0.509 352 E N -1.012 119.176 120.200 -0.019 0.000 2.171 352 E HA -0.212 4.128 4.350 -0.017 0.000 0.197 352 E C 1.544 178.056 176.600 -0.146 0.000 0.997 352 E CA 1.784 58.136 56.400 -0.080 0.000 0.810 352 E CB -0.159 29.506 29.700 -0.057 0.000 0.738 352 E HN 0.597 nan 8.360 nan 0.000 0.467 353 T N -3.616 110.850 114.554 -0.146 0.000 3.105 353 T HA 0.318 4.658 4.350 -0.017 0.000 0.253 353 T C 1.239 175.850 174.700 -0.149 0.000 1.047 353 T CA 0.213 62.236 62.100 -0.127 0.000 0.944 353 T CB 0.827 69.636 68.868 -0.097 0.000 1.016 353 T HN 0.210 nan 8.240 nan 0.000 0.544 354 G N 2.700 111.365 108.800 -0.225 0.000 2.198 354 G HA2 -0.307 3.643 3.960 -0.017 0.000 0.260 354 G HA3 -0.307 3.643 3.960 -0.017 0.000 0.260 354 G C 0.383 175.192 174.900 -0.151 0.000 1.025 354 G CA 0.453 45.413 45.100 -0.234 0.000 0.769 354 G HN 0.791 nan 8.290 nan 0.000 0.507 355 Q N -1.450 118.277 119.800 -0.120 0.000 2.159 355 Q HA 0.504 4.834 4.340 -0.017 0.000 0.217 355 Q C 1.048 177.017 176.000 -0.051 0.000 0.818 355 Q CA -0.457 55.300 55.803 -0.075 0.000 1.008 355 Q CB 0.573 29.274 28.738 -0.063 0.000 1.148 355 Q HN 0.545 nan 8.270 nan 0.000 0.491 356 M N 3.456 123.030 119.600 -0.043 0.000 2.194 356 M HA 0.159 4.629 4.480 -0.017 0.000 0.347 356 M C -0.315 175.991 176.300 0.011 0.000 1.439 356 M CA 0.108 55.413 55.300 0.008 0.000 1.131 356 M CB 0.925 33.580 32.600 0.092 0.000 1.733 356 M HN 0.304 nan 8.290 nan 0.000 0.467 357 T N 2.670 117.226 114.554 0.004 0.000 2.874 357 T HA 0.442 4.782 4.350 -0.017 0.000 0.281 357 T C -2.206 172.502 174.700 0.012 0.000 0.994 357 T CA -1.602 60.501 62.100 0.004 0.000 1.015 357 T CB 0.763 69.630 68.868 -0.001 0.000 1.028 357 T HN 0.461 nan 8.240 nan 0.000 0.523 358 P HA 0.051 nan 4.420 nan 0.000 0.218 358 P C 1.802 179.108 177.300 0.012 0.000 1.149 358 P CA 1.064 64.169 63.100 0.008 0.000 0.817 358 P CB -0.385 31.317 31.700 0.004 0.000 0.785 359 G N -0.143 108.665 108.800 0.014 0.000 2.422 359 G HA2 -0.268 3.682 3.960 -0.017 0.000 0.218 359 G HA3 -0.268 3.682 3.960 -0.017 0.000 0.218 359 G C 1.561 176.462 174.900 0.002 0.000 1.146 359 G CA 0.520 45.627 45.100 0.012 0.000 0.769 359 G HN 0.289 nan 8.290 nan 0.000 0.547 360 Q N 0.121 119.921 119.800 -0.000 0.000 2.084 360 Q HA -0.029 4.301 4.340 -0.017 0.000 0.202 360 Q C 3.018 179.018 176.000 -0.000 0.000 0.978 360 Q CA 1.297 57.096 55.803 -0.005 0.000 0.844 360 Q CB -0.261 28.474 28.738 -0.006 0.000 0.898 360 Q HN 0.484 nan 8.270 nan 0.000 0.426 361 A N 0.132 122.955 122.820 0.006 0.000 1.930 361 A HA -0.153 4.157 4.320 -0.017 0.000 0.217 361 A C 2.236 179.822 177.584 0.003 0.000 1.175 361 A CA 1.604 53.644 52.037 0.004 0.000 0.627 361 A CB -0.394 18.605 19.000 -0.000 0.000 0.815 361 A HN 0.212 nan 8.150 nan 0.000 0.443 362 S N -0.712 114.990 115.700 0.003 0.000 2.357 362 S HA -0.078 4.382 4.470 -0.017 0.000 0.221 362 S C 1.859 176.461 174.600 0.002 0.000 1.031 362 S CA 1.182 59.382 58.200 0.000 0.000 0.982 362 S CB -0.389 62.813 63.200 0.002 0.000 0.853 362 S HN 0.476 nan 8.310 nan 0.000 0.458 363 L N 2.152 123.378 121.223 0.005 0.000 1.990 363 L HA -0.083 4.246 4.340 -0.017 0.000 0.213 363 L C 2.253 179.174 176.870 0.085 0.000 1.072 363 L CA 2.243 57.100 54.840 0.027 0.000 0.755 363 L CB -1.404 40.656 42.059 0.002 0.000 0.889 363 L HN 0.320 nan 8.230 nan 0.000 0.432 364 G N -0.567 108.264 108.800 0.052 0.000 2.514 364 G HA2 -0.438 3.512 3.960 -0.017 0.000 0.217 364 G HA3 -0.438 3.512 3.960 -0.017 0.000 0.217 364 G C 1.598 176.560 174.900 0.103 0.000 1.198 364 G CA 1.242 46.382 45.100 0.068 0.000 0.780 364 G HN 0.498 nan 8.290 nan 0.000 0.565 365 K N 1.206 121.643 120.400 0.061 0.000 2.103 365 K HA 0.148 4.458 4.320 -0.017 0.000 0.207 365 K C 2.522 179.184 176.600 0.103 0.000 1.048 365 K CA 1.869 58.192 56.287 0.060 0.000 0.930 365 K CB -0.632 31.888 32.500 0.034 0.000 0.716 365 K HN 0.251 nan 8.250 nan 0.000 0.444 366 A N 0.156 123.041 122.820 0.108 0.000 1.841 366 A HA -0.091 4.219 4.320 -0.017 0.000 0.214 366 A C 2.207 180.023 177.584 0.387 0.000 1.195 366 A CA 1.394 53.537 52.037 0.176 0.000 0.611 366 A CB -1.378 17.554 19.000 -0.113 0.000 0.835 366 A HN 0.653 nan 8.150 nan 0.000 0.443 367 W N 0.656 122.049 121.300 0.155 0.000 2.332 367 W HA -0.208 4.442 4.660 -0.017 0.000 0.321 367 W C 1.967 178.546 176.519 0.100 0.000 1.219 367 W CA 2.285 59.723 57.345 0.154 0.000 1.277 367 W CB -0.401 29.102 29.460 0.072 0.000 1.161 367 W HN 0.317 nan 8.180 nan 0.000 0.476 368 I N -0.049 120.715 120.570 0.322 0.000 2.151 368 I HA -0.435 3.725 4.170 -0.017 0.000 0.243 368 I C 2.752 178.840 176.117 -0.049 0.000 1.080 368 I CA 1.901 63.259 61.300 0.096 0.000 1.339 368 I CB -1.193 36.853 38.000 0.077 0.000 1.039 368 I HN 0.047 nan 8.210 nan 0.000 0.409 369 S N -0.103 115.623 115.700 0.045 0.000 2.365 369 S HA -0.277 4.183 4.470 -0.017 0.000 0.225 369 S C 2.279 176.906 174.600 0.045 0.000 1.039 369 S CA 2.250 60.501 58.200 0.084 0.000 1.033 369 S CB -0.383 62.922 63.200 0.175 0.000 0.887 369 S HN 0.512 nan 8.310 nan 0.000 0.447 370 S N 0.642 116.343 115.700 0.003 0.000 2.348 370 S HA -0.089 4.371 4.470 -0.017 0.000 0.221 370 S C 1.921 176.310 174.600 -0.351 0.000 1.033 370 S CA 1.271 59.345 58.200 -0.209 0.000 1.010 370 S CB -0.440 62.573 63.200 -0.312 0.000 0.891 370 S HN 0.459 nan 8.310 nan 0.000 0.442 371 K N 1.749 121.862 120.400 -0.479 0.000 2.209 371 K HA 0.139 4.448 4.320 -0.017 0.000 0.204 371 K C 2.242 178.675 176.600 -0.278 0.000 1.048 371 K CA 1.158 57.157 56.287 -0.479 0.000 0.940 371 K CB -1.242 30.804 32.500 -0.756 0.000 0.729 371 K HN 0.471 nan 8.250 nan 0.000 0.451 372 A N 1.759 124.450 122.820 -0.215 0.000 1.877 372 A HA -0.158 4.151 4.320 -0.017 0.000 0.216 372 A C 2.247 179.736 177.584 -0.158 0.000 1.186 372 A CA 1.195 53.151 52.037 -0.136 0.000 0.620 372 A CB -0.346 18.600 19.000 -0.091 0.000 0.822 372 A HN 0.180 nan 8.150 nan 0.000 0.443 373 R N -0.577 119.777 120.500 -0.243 0.000 2.103 373 R HA -0.201 4.129 4.340 -0.017 0.000 0.242 373 R C 2.265 178.435 176.300 -0.216 0.000 1.142 373 R CA 1.715 57.625 56.100 -0.316 0.000 0.960 373 R CB -0.438 29.523 30.300 -0.565 0.000 0.858 373 R HN 0.821 nan 8.270 nan 0.000 0.439 374 E N -0.148 119.925 120.200 -0.212 0.000 2.077 374 E HA -0.146 4.193 4.350 -0.017 0.000 0.193 374 E C 1.511 178.062 176.600 -0.082 0.000 0.989 374 E CA 1.673 57.986 56.400 -0.146 0.000 0.800 374 E CB 0.127 29.726 29.700 -0.168 0.000 0.746 374 E HN 0.234 nan 8.360 nan 0.000 0.452 375 T N 0.747 115.253 114.554 -0.079 0.000 2.708 375 T HA -0.125 4.215 4.350 -0.017 0.000 0.266 375 T C 1.921 176.626 174.700 0.010 0.000 1.037 375 T CA 1.392 63.477 62.100 -0.026 0.000 1.146 375 T CB -0.378 68.480 68.868 -0.016 0.000 0.865 375 T HN 0.334 nan 8.240 nan 0.000 0.435 376 A N 1.172 124.004 122.820 0.021 0.000 1.908 376 A HA -0.133 4.177 4.320 -0.017 0.000 0.218 376 A C 2.573 180.259 177.584 0.170 0.000 1.181 376 A CA 2.215 54.313 52.037 0.102 0.000 0.627 376 A CB -1.157 17.911 19.000 0.112 0.000 0.818 376 A HN 0.453 nan 8.150 nan 0.000 0.445 377 S N -0.503 115.291 115.700 0.156 0.000 2.359 377 S HA -0.135 4.325 4.470 -0.017 0.000 0.224 377 S C 1.950 176.544 174.600 -0.009 0.000 1.035 377 S CA 1.599 59.878 58.200 0.132 0.000 1.018 377 S CB -0.489 62.760 63.200 0.081 0.000 0.876 377 S HN 0.498 nan 8.310 nan 0.000 0.448 378 L N 0.642 121.856 121.223 -0.016 0.000 2.027 378 L HA 0.006 4.336 4.340 -0.017 0.000 0.206 378 L C 2.890 179.723 176.870 -0.061 0.000 1.074 378 L CA 1.236 56.052 54.840 -0.038 0.000 0.745 378 L CB -1.203 40.844 42.059 -0.020 0.000 0.898 378 L HN 0.493 nan 8.230 nan 0.000 0.433 379 G N -0.405 108.368 108.800 -0.044 0.000 2.440 379 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.218 379 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.218 379 G C 1.794 176.604 174.900 -0.150 0.000 1.154 379 G CA 0.391 45.445 45.100 -0.076 0.000 0.767 379 G HN 0.149 nan 8.290 nan 0.000 0.552 380 R N 1.383 121.782 120.500 -0.169 0.000 2.081 380 R HA -0.090 4.240 4.340 -0.017 0.000 0.235 380 R C 2.610 178.735 176.300 -0.291 0.000 1.131 380 R CA 1.865 57.790 56.100 -0.292 0.000 0.960 380 R CB -0.412 29.578 30.300 -0.517 0.000 0.856 380 R HN 0.710 nan 8.270 nan 0.000 0.436 381 E N -0.158 119.905 120.200 -0.229 0.000 2.358 381 E HA -0.105 4.235 4.350 -0.017 0.000 0.195 381 E C 2.070 178.566 176.600 -0.174 0.000 1.010 381 E CA 0.410 56.694 56.400 -0.193 0.000 0.856 381 E CB -0.330 29.282 29.700 -0.146 0.000 0.795 381 E HN 0.298 nan 8.360 nan 0.000 0.504 382 L N 0.724 121.844 121.223 -0.172 0.000 2.201 382 L HA -0.071 4.258 4.340 -0.017 0.000 0.212 382 L C 2.161 178.898 176.870 -0.221 0.000 1.105 382 L CA 0.753 55.500 54.840 -0.155 0.000 0.775 382 L CB -0.081 41.899 42.059 -0.132 0.000 0.913 382 L HN 0.302 nan 8.230 nan 0.000 0.440 383 L N -1.143 119.862 121.223 -0.363 0.000 2.592 383 L HA 0.190 4.520 4.340 -0.017 0.000 0.227 383 L C 1.516 178.140 176.870 -0.410 0.000 1.127 383 L CA 0.393 54.862 54.840 -0.618 0.000 0.884 383 L CB -0.886 40.629 42.059 -0.907 0.000 1.065 383 L HN 0.416 nan 8.230 nan 0.000 0.457 384 G N 1.054 109.695 108.800 -0.265 0.000 2.574 384 G HA2 -0.380 3.570 3.960 -0.017 0.000 0.286 384 G HA3 -0.380 3.570 3.960 -0.017 0.000 0.286 384 G C 0.954 175.715 174.900 -0.232 0.000 1.212 384 G CA 0.142 45.123 45.100 -0.198 0.000 0.979 384 G HN 0.326 nan 8.290 nan 0.000 0.557 385 G N 0.120 108.801 108.800 -0.199 0.000 2.553 385 G HA2 -0.315 3.635 3.960 -0.017 0.000 0.218 385 G HA3 -0.315 3.635 3.960 -0.017 0.000 0.218 385 G C 1.532 176.271 174.900 -0.269 0.000 1.195 385 G CA 1.754 46.735 45.100 -0.199 0.000 0.779 385 G HN 0.797 nan 8.290 nan 0.000 0.577 386 N N 1.287 119.739 118.700 -0.412 0.000 2.430 386 N HA -0.069 4.660 4.740 -0.017 0.000 0.186 386 N C 2.158 177.410 175.510 -0.429 0.000 1.032 386 N CA 1.019 53.749 53.050 -0.534 0.000 0.893 386 N CB -0.584 37.264 38.487 -1.066 0.000 0.957 386 N HN 0.346 nan 8.380 nan 0.000 0.442 387 G N 0.791 109.341 108.800 -0.416 0.000 2.559 387 G HA2 -0.133 3.817 3.960 -0.017 0.000 0.216 387 G HA3 -0.133 3.817 3.960 -0.017 0.000 0.216 387 G C 1.366 176.117 174.900 -0.249 0.000 1.126 387 G CA 0.387 45.280 45.100 -0.345 0.000 0.778 387 G HN 0.534 nan 8.290 nan 0.000 0.543 388 I N -2.413 118.040 120.570 -0.195 0.000 3.883 388 I HA 0.430 4.590 4.170 -0.017 0.000 0.326 388 I C -0.319 175.771 176.117 -0.046 0.000 1.283 388 I CA -0.470 60.756 61.300 -0.124 0.000 1.161 388 I CB 0.352 38.291 38.000 -0.103 0.000 1.012 388 I HN -0.233 nan 8.210 nan 0.000 0.421 389 L N 2.035 123.240 121.223 -0.031 0.000 2.264 389 L HA 0.526 4.856 4.340 -0.017 0.000 0.289 389 L C 1.512 178.401 176.870 0.031 0.000 1.044 389 L CA -0.065 54.803 54.840 0.048 0.000 0.807 389 L CB 1.159 43.307 42.059 0.149 0.000 1.192 389 L HN 0.212 nan 8.230 nan 0.000 0.425 390 A N 2.727 125.538 122.820 -0.015 0.000 1.986 390 A HA -0.225 4.085 4.320 -0.017 0.000 0.220 390 A C 1.630 179.143 177.584 -0.119 0.000 1.171 390 A CA 1.999 53.953 52.037 -0.139 0.000 0.640 390 A CB -0.594 18.342 19.000 -0.106 0.000 0.811 390 A HN 0.854 nan 8.150 nan 0.000 0.451 391 D N -1.429 118.917 120.400 -0.089 0.000 2.265 391 D HA -0.125 4.504 4.640 -0.017 0.000 0.208 391 D C 0.703 176.742 176.300 -0.435 0.000 0.977 391 D CA 1.134 54.983 54.000 -0.251 0.000 0.871 391 D CB -0.252 40.350 40.800 -0.330 0.000 0.925 391 D HN 0.600 nan 8.370 nan 0.000 0.485 392 F N -0.827 119.067 119.950 -0.093 0.000 2.647 392 F HA 0.282 4.799 4.527 -0.017 0.000 0.300 392 F C 1.229 176.948 175.800 -0.135 0.000 1.106 392 F CA -0.353 57.584 58.000 -0.104 0.000 1.313 392 F CB 0.502 39.416 39.000 -0.143 0.000 1.007 392 F HN -0.236 nan 8.300 nan 0.000 0.536 393 L N -1.279 119.925 121.223 -0.031 0.000 3.153 393 L HA -0.415 3.914 4.340 -0.017 0.000 0.369 393 L C 1.448 178.276 176.870 -0.071 0.000 3.110 393 L CA 2.131 56.937 54.840 -0.056 0.000 2.423 393 L CB -1.491 40.566 42.059 -0.003 0.000 2.474 393 L HN -0.057 nan 8.230 nan 0.000 0.797 394 V N 0.354 120.236 119.914 -0.054 0.000 2.546 394 V HA -0.310 3.800 4.120 -0.017 0.000 0.254 394 V C 2.711 178.780 176.094 -0.041 0.000 1.076 394 V CA 2.462 64.730 62.300 -0.054 0.000 1.087 394 V CB -1.349 30.410 31.823 -0.106 0.000 0.674 394 V HN 0.798 nan 8.190 nan 0.000 0.470 395 A N -0.806 121.963 122.820 -0.085 0.000 1.872 395 A HA -0.163 4.147 4.320 -0.017 0.000 0.214 395 A C 2.366 179.906 177.584 -0.073 0.000 1.187 395 A CA 1.597 53.595 52.037 -0.065 0.000 0.614 395 A CB -0.413 18.534 19.000 -0.089 0.000 0.826 395 A HN 0.426 nan 8.150 nan 0.000 0.442 396 K N -0.319 119.896 120.400 -0.307 0.000 2.020 396 K HA -0.177 4.133 4.320 -0.017 0.000 0.212 396 K C 2.296 178.772 176.600 -0.206 0.000 1.050 396 K CA 1.416 57.335 56.287 -0.614 0.000 0.929 396 K CB -0.346 31.699 32.500 -0.758 0.000 0.714 396 K HN 0.418 nan 8.250 nan 0.000 0.443 397 A N 0.757 123.526 122.820 -0.085 0.000 1.902 397 A HA -0.186 4.124 4.320 -0.017 0.000 0.217 397 A C 1.993 179.613 177.584 0.061 0.000 1.181 397 A CA 1.363 53.406 52.037 0.009 0.000 0.623 397 A CB -0.776 18.245 19.000 0.034 0.000 0.818 397 A HN 0.453 nan 8.150 nan 0.000 0.443 398 F N 0.511 120.425 119.950 -0.058 0.000 2.126 398 F HA -0.272 4.245 4.527 -0.017 0.000 0.299 398 F C 2.365 178.156 175.800 -0.015 0.000 1.096 398 F CA 1.921 59.891 58.000 -0.049 0.000 1.255 398 F CB -0.594 38.370 39.000 -0.060 0.000 0.997 398 F HN 0.296 nan 8.300 nan 0.000 0.479 399 C N 0.518 119.877 119.300 0.098 0.000 2.466 399 C HA -0.121 4.329 4.460 -0.017 0.000 0.278 399 C C 2.403 177.424 174.990 0.053 0.000 1.288 399 C CA 1.038 60.100 59.018 0.073 0.000 1.722 399 C CB -1.093 26.862 27.740 0.358 0.000 2.017 399 C HN 0.479 nan 8.230 nan 0.000 0.488 400 D N 0.766 121.232 120.400 0.110 0.000 2.218 400 D HA -0.083 4.547 4.640 -0.017 0.000 0.204 400 D C 1.936 178.230 176.300 -0.009 0.000 0.976 400 D CA 0.715 54.783 54.000 0.114 0.000 0.853 400 D CB -0.331 40.549 40.800 0.133 0.000 0.939 400 D HN 0.227 nan 8.370 nan 0.000 0.481 401 L N 1.217 122.391 121.223 -0.081 0.000 2.109 401 L HA -0.095 4.235 4.340 -0.017 0.000 0.207 401 L C 2.043 178.811 176.870 -0.169 0.000 1.086 401 L CA 1.477 56.237 54.840 -0.133 0.000 0.760 401 L CB -0.739 41.214 42.059 -0.177 0.000 0.910 401 L HN -0.071 nan 8.230 nan 0.000 0.437 402 E N 0.063 120.138 120.200 -0.208 0.000 2.033 402 E HA -0.206 4.133 4.350 -0.017 0.000 0.199 402 E C -0.050 176.470 176.600 -0.133 0.000 1.011 402 E CA 1.732 58.027 56.400 -0.174 0.000 0.815 402 E CB -1.807 27.782 29.700 -0.185 0.000 0.755 402 E HN 0.352 nan 8.360 nan 0.000 0.451 403 P HA -0.115 nan 4.420 nan 0.000 0.216 403 P C 1.648 178.589 177.300 -0.598 0.000 1.153 403 P CA 1.115 64.046 63.100 -0.282 0.000 0.858 403 P CB -0.124 31.473 31.700 -0.172 0.000 0.789 404 I N -2.583 117.634 120.570 -0.588 0.000 2.361 404 I HA -0.256 3.904 4.170 -0.017 0.000 0.251 404 I C 2.356 178.245 176.117 -0.380 0.000 1.133 404 I CA 1.253 62.101 61.300 -0.753 0.000 1.413 404 I CB -0.631 37.179 38.000 -0.317 0.000 1.073 404 I HN -0.090 nan 8.210 nan 0.000 0.424 405 Y N 1.183 121.294 120.300 -0.316 0.000 2.352 405 Y HA -0.211 4.329 4.550 -0.017 0.000 0.292 405 Y C 2.414 178.234 175.900 -0.135 0.000 1.136 405 Y CA 1.676 59.666 58.100 -0.184 0.000 1.227 405 Y CB -0.221 38.130 38.460 -0.183 0.000 0.991 405 Y HN 0.050 nan 8.280 nan 0.000 0.545 406 T N -0.099 114.345 114.554 -0.184 0.000 2.988 406 T HA 0.005 4.345 4.350 -0.017 0.000 0.240 406 T C -0.062 174.578 174.700 -0.101 0.000 1.014 406 T CA 0.660 62.656 62.100 -0.173 0.000 1.155 406 T CB -0.474 68.308 68.868 -0.143 0.000 0.872 406 T HN 0.279 nan 8.240 nan 0.000 0.440 407 Y N 1.501 121.735 120.300 -0.111 0.000 2.260 407 Y HA 0.433 4.973 4.550 -0.017 0.000 0.339 407 Y C 0.545 176.408 175.900 -0.061 0.000 1.317 407 Y CA -1.945 56.098 58.100 -0.096 0.000 1.514 407 Y CB -0.116 38.283 38.460 -0.100 0.000 1.382 407 Y HN 0.132 nan 8.280 nan 0.000 0.581 408 E N 0.149 120.517 120.200 0.280 0.000 2.360 408 E HA -0.151 4.189 4.350 -0.017 0.000 0.238 408 E C 0.348 176.993 176.600 0.074 0.000 1.186 408 E CA 1.558 58.024 56.400 0.111 0.000 0.719 408 E CB -1.802 27.964 29.700 0.110 0.000 1.236 408 E HN 1.511 nan 8.360 nan 0.000 0.386 409 G N -0.154 108.686 108.800 0.066 0.000 3.019 409 G HA2 -0.162 3.788 3.960 -0.017 0.000 0.686 409 G HA3 -0.162 3.788 3.960 -0.017 0.000 0.686 409 G C 0.278 175.169 174.900 -0.015 0.000 1.056 409 G CA 0.055 45.173 45.100 0.031 0.000 0.774 409 G HN 0.622 nan 8.290 nan 0.000 0.583 410 T N 0.770 115.300 114.554 -0.040 0.000 2.766 410 T HA 0.355 4.695 4.350 -0.017 0.000 0.295 410 T C 1.381 175.988 174.700 -0.155 0.000 1.024 410 T CA 0.659 62.686 62.100 -0.121 0.000 1.018 410 T CB 0.969 69.787 68.868 -0.084 0.000 1.002 410 T HN 1.329 nan 8.240 nan 0.000 0.532 411 Y N 1.066 121.087 120.300 -0.465 0.000 2.193 411 Y HA -0.213 4.327 4.550 -0.017 0.000 0.285 411 Y C 2.038 177.836 175.900 -0.170 0.000 1.166 411 Y CA 2.342 60.205 58.100 -0.396 0.000 1.181 411 Y CB -0.513 37.570 38.460 -0.629 0.000 0.976 411 Y HN 0.712 nan 8.280 nan 0.000 0.520 412 D N -0.166 120.171 120.400 -0.105 0.000 2.103 412 D HA -0.166 4.464 4.640 -0.017 0.000 0.199 412 D C 2.303 178.535 176.300 -0.113 0.000 0.978 412 D CA 1.353 55.287 54.000 -0.109 0.000 0.829 412 D CB -0.144 40.651 40.800 -0.009 0.000 0.981 412 D HN 0.320 nan 8.370 nan 0.000 0.464 413 I N 1.490 122.044 120.570 -0.027 0.000 2.179 413 I HA -0.227 3.933 4.170 -0.017 0.000 0.242 413 I C 1.836 178.005 176.117 0.088 0.000 1.088 413 I CA 1.130 62.493 61.300 0.105 0.000 1.357 413 I CB -1.173 36.901 38.000 0.123 0.000 1.051 413 I HN -0.005 nan 8.210 nan 0.000 0.409 414 N N 0.323 119.004 118.700 -0.031 0.000 2.120 414 N HA -0.176 4.554 4.740 -0.017 0.000 0.188 414 N C 1.792 177.237 175.510 -0.108 0.000 1.024 414 N CA 2.314 55.333 53.050 -0.051 0.000 0.852 414 N CB -0.173 38.264 38.487 -0.083 0.000 1.003 414 N HN 0.485 nan 8.380 nan 0.000 0.424 415 T N -0.550 113.853 114.554 -0.252 0.000 2.788 415 T HA -0.094 4.246 4.350 -0.017 0.000 0.268 415 T C 1.766 176.350 174.700 -0.193 0.000 1.044 415 T CA 0.913 62.851 62.100 -0.270 0.000 1.139 415 T CB -0.507 68.110 68.868 -0.418 0.000 0.867 415 T HN 0.134 nan 8.240 nan 0.000 0.454 416 L N 0.490 121.576 121.223 -0.229 0.000 2.395 416 L HA 0.092 4.422 4.340 -0.017 0.000 0.218 416 L C 2.735 179.472 176.870 -0.222 0.000 1.130 416 L CA 0.116 54.705 54.840 -0.419 0.000 0.826 416 L CB -0.367 41.166 42.059 -0.877 0.000 0.941 416 L HN 0.160 nan 8.230 nan 0.000 0.451 417 V N -0.385 119.608 119.914 0.133 0.000 2.270 417 V HA -0.266 3.844 4.120 -0.017 0.000 0.245 417 V C 2.532 178.681 176.094 0.092 0.000 1.043 417 V CA 2.404 64.860 62.300 0.261 0.000 1.014 417 V CB -0.607 31.330 31.823 0.191 0.000 0.645 417 V HN 0.455 nan 8.190 nan 0.000 0.447 418 T N 0.300 114.863 114.554 0.015 0.000 2.708 418 T HA -0.129 4.211 4.350 -0.017 0.000 0.266 418 T C 1.928 176.614 174.700 -0.023 0.000 1.037 418 T CA 1.549 63.644 62.100 -0.009 0.000 1.146 418 T CB -0.769 68.081 68.868 -0.031 0.000 0.865 418 T HN 0.613 nan 8.240 nan 0.000 0.435 419 G N 1.447 110.210 108.800 -0.062 0.000 2.469 419 G HA2 -0.302 3.648 3.960 -0.017 0.000 0.219 419 G HA3 -0.302 3.648 3.960 -0.017 0.000 0.219 419 G C 1.562 176.430 174.900 -0.053 0.000 1.150 419 G CA 1.035 46.087 45.100 -0.080 0.000 0.763 419 G HN 0.466 nan 8.290 nan 0.000 0.561 420 R N 0.495 120.977 120.500 -0.030 0.000 2.066 420 R HA -0.034 4.295 4.340 -0.017 0.000 0.232 420 R C 2.405 178.726 176.300 0.035 0.000 1.131 420 R CA 1.719 57.837 56.100 0.030 0.000 0.955 420 R CB -0.432 29.958 30.300 0.150 0.000 0.851 420 R HN 0.492 nan 8.270 nan 0.000 0.432 421 E N -0.220 120.002 120.200 0.037 0.000 2.110 421 E HA -0.153 4.187 4.350 -0.017 0.000 0.193 421 E C 1.661 178.266 176.600 0.010 0.000 0.988 421 E CA 1.234 57.650 56.400 0.026 0.000 0.804 421 E CB 0.155 29.869 29.700 0.023 0.000 0.745 421 E HN 0.253 nan 8.360 nan 0.000 0.458 422 V N 0.303 120.217 119.914 0.000 0.000 3.506 422 V HA -0.048 4.062 4.120 -0.017 0.000 0.263 422 V C 1.880 177.970 176.094 -0.007 0.000 1.203 422 V CA 1.778 64.075 62.300 -0.006 0.000 1.133 422 V CB 0.398 32.214 31.823 -0.012 0.000 0.802 422 V HN 0.541 nan 8.190 nan 0.000 0.459 423 T N -4.753 109.797 114.554 -0.007 0.000 2.985 423 T HA 0.307 4.647 4.350 -0.017 0.000 0.254 423 T C 1.593 176.292 174.700 -0.001 0.000 1.021 423 T CA 0.932 63.027 62.100 -0.007 0.000 0.957 423 T CB 0.837 69.695 68.868 -0.016 0.000 1.047 423 T HN 0.937 nan 8.240 nan 0.000 0.511 424 G N 1.728 110.531 108.800 0.006 0.000 2.184 424 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.264 424 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.264 424 G C -0.008 174.903 174.900 0.018 0.000 0.975 424 G CA 0.362 45.471 45.100 0.014 0.000 0.642 424 G HN 0.677 nan 8.290 nan 0.000 0.536 425 I N 1.498 122.075 120.570 0.011 0.000 2.362 425 I HA 0.621 4.781 4.170 -0.017 0.000 0.289 425 I C 0.754 176.880 176.117 0.016 0.000 0.994 425 I CA -0.568 60.739 61.300 0.012 0.000 1.158 425 I CB 1.811 39.810 38.000 -0.001 0.000 1.315 425 I HN 0.247 nan 8.210 nan 0.000 0.451 426 A N 4.134 126.987 122.820 0.055 0.000 2.450 426 A HA 0.383 4.693 4.320 -0.017 0.000 0.255 426 A C 0.534 178.137 177.584 0.032 0.000 1.096 426 A CA -0.009 52.093 52.037 0.108 0.000 0.778 426 A CB 0.502 19.628 19.000 0.210 0.000 1.031 426 A HN 0.662 nan 8.150 nan 0.000 0.494 427 S N 1.804 117.440 115.700 -0.107 0.000 2.617 427 S HA 0.421 4.881 4.470 -0.017 0.000 0.237 427 S C -0.064 174.390 174.600 -0.244 0.000 1.142 427 S CA -0.416 57.696 58.200 -0.147 0.000 1.167 427 S CB -0.656 62.444 63.200 -0.167 0.000 1.068 427 S HN 0.575 nan 8.310 nan 0.000 0.470 428 F N 1.484 121.426 119.950 -0.012 0.000 2.317 428 F HA 0.413 4.929 4.527 -0.017 0.000 0.290 428 F C 1.457 177.249 175.800 -0.013 0.000 1.075 428 F CA 0.208 58.199 58.000 -0.014 0.000 1.380 428 F CB 0.137 39.128 39.000 -0.016 0.000 1.093 428 F HN 0.046 nan 8.300 nan 0.000 0.524 429 K N 1.622 122.126 120.400 0.174 0.000 2.154 429 K HA 0.244 4.553 4.320 -0.017 0.000 0.264 429 K C -2.039 174.591 176.600 0.049 0.000 1.008 429 K CA -1.661 54.680 56.287 0.090 0.000 0.937 429 K CB 0.145 32.686 32.500 0.068 0.000 1.002 429 K HN -0.059 nan 8.250 nan 0.000 0.469 430 P HA 0.182 nan 4.420 nan 0.000 0.279 430 P C -1.055 176.254 177.300 0.016 0.000 1.276 430 P CA -0.635 62.478 63.100 0.021 0.000 0.801 430 P CB 0.500 32.212 31.700 0.020 0.000 1.127 431 A N -0.269 122.558 122.820 0.011 0.000 2.561 431 A HA 0.511 4.821 4.320 -0.017 0.000 0.234 431 A C 0.675 178.265 177.584 0.009 0.000 1.055 431 A CA 1.537 53.579 52.037 0.009 0.000 0.756 431 A CB -1.448 17.556 19.000 0.007 0.000 0.986 431 A HN 1.101 nan 8.150 nan 0.000 0.505 432 T N 0.000 114.559 114.554 0.008 0.000 3.816 432 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 432 T CA 0.000 nan 62.100 nan 0.000 1.349 432 T CB 0.000 nan 68.868 nan 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658