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 2wb7_1_B DATA FIRST_RESID 147 DATA SEQUENCE NATINDDDID DVKKALDHAT QAAHKAAAEL TAKLRSDFVE YGNGGTAGQV DATA SEQUENCE LIHIYGPGLI YGFSAFPVQI RLEIPNQPVP FNKVHITEVT AYVIDENNRT DATA SEQUENCE YWTRVWNSST FRQGGYIADT LDLVTVXKAP DPLVYQIRDA IVTGQISREL DATA SEQUENCE YDKIWNTSTT HFEIRVIVKG YQEAWKTDSS VSNQSScPSD GHWYEDAcWV DATA SEQUENCE HDKDIDFTLK AETTTAWGHV TGTNDVATID GGXLGSLPIK FLQSLDLSGK DATA SEQUENCE WVLYQNKYAG ALSDFIIITA ASPVHVLNST AXYKFLITPN PGYFQPANPK DATA SEQUENCE ISDEYRFVTL RVIEGGRXEL ADTTTGHIGD LTEPTFFGLT AHYTDAPGTL DATA SEQUENCE DYHALGLVYA YVERDDGVKI PIWLAAEPXI SVLSNTYTVX KDQDVKNLID DATA SEQUENCE LYKKKDREKI NATTKAXINS LQEKIDEAEQ LLAKAKGXNN ENAIEYAQGA DATA SEQUENCE IDEYKAAIND LQKAAQQDDY QXFLNYLNAA KKHEXAGDYY VNAARKALNG DATA SEQUENCE DLEQAKIDAE KAKEYSNLAK EYEP 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 147 N HA 0.000 nan 4.740 nan 0.000 0.220 147 N C 0.000 175.498 175.510 -0.019 0.000 1.280 147 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 147 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 148 A N 1.210 124.005 122.820 -0.042 0.000 1.944 148 A HA 0.143 4.463 4.320 -0.000 0.000 0.209 148 A C 1.485 178.998 177.584 -0.119 0.000 1.328 148 A CA 1.502 53.497 52.037 -0.071 0.000 0.693 148 A CB -0.599 18.354 19.000 -0.078 0.000 0.994 148 A HN 0.627 nan 8.150 nan 0.000 0.485 149 T N 0.516 114.982 114.554 -0.147 0.000 2.904 149 T HA 0.019 4.369 4.350 -0.000 0.000 0.267 149 T C 1.704 176.328 174.700 -0.128 0.000 1.059 149 T CA 1.583 63.578 62.100 -0.175 0.000 1.137 149 T CB -0.293 68.452 68.868 -0.204 0.000 0.879 149 T HN 0.358 nan 8.240 nan 0.000 0.467 150 I N 0.806 121.319 120.570 -0.094 0.000 2.512 150 I HA 0.023 4.193 4.170 -0.000 0.000 0.247 150 I C 2.307 178.367 176.117 -0.096 0.000 1.094 150 I CA 0.560 61.809 61.300 -0.086 0.000 1.427 150 I CB -0.172 37.795 38.000 -0.056 0.000 1.149 150 I HN 0.010 nan 8.210 nan 0.000 0.438 151 N N 0.469 119.130 118.700 -0.065 0.000 2.244 151 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 151 N C 0.042 175.549 175.510 -0.005 0.000 1.016 151 N CA 1.040 54.066 53.050 -0.041 0.000 0.866 151 N CB -0.306 38.176 38.487 -0.009 0.000 0.980 151 N HN 0.238 nan 8.380 nan 0.000 0.430 152 D N 0.314 120.710 120.400 -0.007 0.000 2.911 152 D HA -0.165 4.475 4.640 -0.000 0.000 0.227 152 D C -0.728 175.632 176.300 0.100 0.000 1.164 152 D CA 0.965 55.000 54.000 0.058 0.000 0.782 152 D CB -1.325 39.571 40.800 0.161 0.000 1.094 152 D HN 0.584 nan 8.370 nan 0.000 0.425 153 D N -0.020 120.413 120.400 0.055 0.000 2.413 153 D HA -0.011 4.629 4.640 -0.000 0.000 0.237 153 D C 1.064 177.375 176.300 0.017 0.000 1.171 153 D CA -0.077 53.949 54.000 0.044 0.000 0.839 153 D CB 0.057 40.877 40.800 0.034 0.000 0.950 153 D HN 0.254 nan 8.370 nan 0.000 0.499 154 D N 0.083 120.493 120.400 0.016 0.000 2.350 154 D HA -0.027 4.613 4.640 -0.000 0.000 0.213 154 D C 0.575 176.858 176.300 -0.029 0.000 1.031 154 D CA -0.335 53.676 54.000 0.018 0.000 0.861 154 D CB 0.010 40.864 40.800 0.091 0.000 0.926 154 D HN 0.329 nan 8.370 nan 0.000 0.520 155 I N 2.345 122.886 120.570 -0.049 0.000 2.379 155 I HA -0.013 4.157 4.170 -0.000 0.000 0.290 155 I C 0.849 176.900 176.117 -0.111 0.000 1.063 155 I CA -0.486 60.733 61.300 -0.135 0.000 1.351 155 I CB 0.957 38.884 38.000 -0.123 0.000 1.410 155 I HN -0.306 nan 8.210 nan 0.000 0.505 156 D N 4.505 124.826 120.400 -0.131 0.000 2.126 156 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 156 D C 1.405 177.644 176.300 -0.101 0.000 1.001 156 D CA 1.617 55.556 54.000 -0.101 0.000 0.841 156 D CB -0.063 40.675 40.800 -0.102 0.000 0.949 156 D HN 0.536 nan 8.370 nan 0.000 0.446 157 D N 0.381 120.712 120.400 -0.115 0.000 2.170 157 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 157 D C 2.178 178.394 176.300 -0.139 0.000 1.004 157 D CA 0.595 54.521 54.000 -0.124 0.000 0.860 157 D CB -0.500 40.241 40.800 -0.099 0.000 0.931 157 D HN 0.134 nan 8.370 nan 0.000 0.448 158 V N 0.455 120.289 119.914 -0.134 0.000 2.759 158 V HA -0.172 3.948 4.120 -0.000 0.000 0.256 158 V C 2.059 178.116 176.094 -0.061 0.000 1.080 158 V CA 1.331 63.564 62.300 -0.112 0.000 1.101 158 V CB -0.342 31.459 31.823 -0.038 0.000 0.698 158 V HN 0.217 nan 8.190 nan 0.000 0.477 159 K N -0.073 120.292 120.400 -0.059 0.000 2.365 159 K HA -0.010 4.310 4.320 -0.000 0.000 0.197 159 K C 1.827 178.400 176.600 -0.045 0.000 1.042 159 K CA 0.565 56.826 56.287 -0.043 0.000 0.987 159 K CB -0.005 32.470 32.500 -0.041 0.000 0.779 159 K HN 0.412 nan 8.250 nan 0.000 0.484 160 K N 0.751 121.113 120.400 -0.063 0.000 2.426 160 K HA 0.146 4.466 4.320 -0.000 0.000 0.193 160 K C 0.488 177.059 176.600 -0.048 0.000 1.028 160 K CA -0.182 56.069 56.287 -0.060 0.000 1.047 160 K CB 0.477 32.925 32.500 -0.088 0.000 0.821 160 K HN 0.049 nan 8.250 nan 0.000 0.513 161 A N 1.491 124.280 122.820 -0.052 0.000 2.507 161 A HA 0.276 4.596 4.320 -0.000 0.000 0.235 161 A C -0.228 177.355 177.584 -0.002 0.000 1.070 161 A CA 0.304 52.321 52.037 -0.034 0.000 0.768 161 A CB 0.074 19.045 19.000 -0.049 0.000 1.011 161 A HN 0.234 nan 8.150 nan 0.000 0.502 162 L N 0.860 122.105 121.223 0.036 0.000 2.445 162 L HA 0.346 4.686 4.340 -0.000 0.000 0.262 162 L C -0.118 176.789 176.870 0.063 0.000 0.974 162 L CA -0.838 54.035 54.840 0.056 0.000 0.822 162 L CB 2.125 44.240 42.059 0.093 0.000 1.339 162 L HN 0.681 nan 8.230 nan 0.000 0.409 163 D N -0.627 119.755 120.400 -0.030 0.000 2.123 163 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 163 D C 0.085 176.235 176.300 -0.251 0.000 0.976 163 D CA 1.645 55.521 54.000 -0.207 0.000 0.831 163 D CB 0.136 40.735 40.800 -0.335 0.000 0.974 163 D HN 0.479 nan 8.370 nan 0.000 0.469 164 H N -1.880 117.271 119.070 0.135 0.000 2.679 164 H HA 0.588 5.144 4.556 -0.000 0.000 0.360 164 H C 0.020 175.259 175.328 -0.148 0.000 1.105 164 H CA -0.466 55.596 56.048 0.022 0.000 1.196 164 H CB 2.348 32.090 29.762 -0.033 0.000 1.636 164 H HN -0.091 nan 8.280 nan 0.000 0.531 165 A N 1.889 124.499 122.820 -0.349 0.000 2.238 165 A HA 0.010 4.330 4.320 -0.000 0.000 0.210 165 A C 1.593 178.953 177.584 -0.374 0.000 1.179 165 A CA 0.642 52.382 52.037 -0.496 0.000 0.827 165 A CB -0.292 18.036 19.000 -1.120 0.000 0.856 165 A HN 0.729 nan 8.150 nan 0.000 0.488 166 T N 0.216 114.553 114.554 -0.362 0.000 2.770 166 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 166 T C 2.023 176.637 174.700 -0.143 0.000 1.039 166 T CA 1.534 63.410 62.100 -0.374 0.000 1.142 166 T CB -0.200 68.412 68.868 -0.427 0.000 0.868 166 T HN 0.557 nan 8.240 nan 0.000 0.435 167 Q N 0.829 120.605 119.800 -0.041 0.000 2.079 167 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 167 Q C 2.798 178.830 176.000 0.053 0.000 0.974 167 Q CA 1.318 57.158 55.803 0.062 0.000 0.840 167 Q CB -0.396 28.374 28.738 0.053 0.000 0.898 167 Q HN 0.537 nan 8.270 nan 0.000 0.430 168 A N 1.794 124.616 122.820 0.005 0.000 1.873 168 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 168 A C 2.422 180.019 177.584 0.023 0.000 1.193 168 A CA 2.011 54.054 52.037 0.011 0.000 0.629 168 A CB -0.987 18.007 19.000 -0.009 0.000 0.826 168 A HN 0.406 nan 8.150 nan 0.000 0.447 169 A N -0.717 122.098 122.820 -0.008 0.000 1.873 169 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 169 A C 1.934 179.547 177.584 0.049 0.000 1.193 169 A CA 2.087 54.133 52.037 0.016 0.000 0.629 169 A CB -1.255 17.770 19.000 0.042 0.000 0.826 169 A HN 0.769 nan 8.150 nan 0.000 0.447 170 H N -0.510 118.622 119.070 0.104 0.000 2.387 170 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 170 H C 2.109 177.460 175.328 0.037 0.000 1.099 170 H CA 1.654 57.739 56.048 0.062 0.000 1.315 170 H CB 0.029 29.832 29.762 0.068 0.000 1.380 170 H HN 0.496 nan 8.280 nan 0.000 0.513 171 K N 0.127 120.619 120.400 0.152 0.000 2.116 171 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 171 K C 2.442 179.081 176.600 0.066 0.000 1.052 171 K CA 0.706 57.047 56.287 0.089 0.000 0.952 171 K CB 0.132 32.671 32.500 0.065 0.000 0.729 171 K HN 0.202 nan 8.250 nan 0.000 0.446 172 A N 1.807 124.667 122.820 0.065 0.000 1.930 172 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 172 A C 2.402 180.021 177.584 0.059 0.000 1.175 172 A CA 1.636 53.707 52.037 0.057 0.000 0.627 172 A CB -0.600 18.439 19.000 0.063 0.000 0.815 172 A HN 0.298 nan 8.150 nan 0.000 0.443 173 A N 0.120 122.985 122.820 0.075 0.000 1.883 173 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 173 A C 2.520 180.127 177.584 0.038 0.000 1.186 173 A CA 2.392 54.467 52.037 0.065 0.000 0.624 173 A CB -1.103 17.957 19.000 0.100 0.000 0.822 173 A HN 1.105 nan 8.150 nan 0.000 0.444 174 A N -0.495 122.354 122.820 0.047 0.000 1.930 174 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 174 A C 2.066 179.657 177.584 0.012 0.000 1.175 174 A CA 1.785 53.838 52.037 0.026 0.000 0.627 174 A CB -0.501 18.517 19.000 0.030 0.000 0.815 174 A HN 0.737 nan 8.150 nan 0.000 0.443 175 E N -0.418 119.792 120.200 0.017 0.000 2.072 175 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 175 E C 1.915 178.512 176.600 -0.005 0.000 0.985 175 E CA 1.356 57.761 56.400 0.009 0.000 0.801 175 E CB -0.232 29.477 29.700 0.015 0.000 0.750 175 E HN 0.426 nan 8.360 nan 0.000 0.452 176 L N 1.387 122.605 121.223 -0.008 0.000 2.056 176 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 176 L C 2.522 179.348 176.870 -0.074 0.000 1.078 176 L CA 2.606 57.422 54.840 -0.041 0.000 0.749 176 L CB -0.861 41.171 42.059 -0.046 0.000 0.901 176 L HN 0.348 nan 8.230 nan 0.000 0.433 177 T N -3.147 111.372 114.554 -0.060 0.000 2.951 177 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 177 T C 1.918 176.590 174.700 -0.047 0.000 1.073 177 T CA 0.788 62.846 62.100 -0.070 0.000 1.134 177 T CB -0.823 68.019 68.868 -0.044 0.000 0.884 177 T HN 0.352 nan 8.240 nan 0.000 0.479 178 A N 2.486 125.289 122.820 -0.027 0.000 1.972 178 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 178 A C 2.319 179.891 177.584 -0.021 0.000 1.169 178 A CA 1.357 53.384 52.037 -0.017 0.000 0.635 178 A CB -0.511 18.484 19.000 -0.009 0.000 0.810 178 A HN 0.626 nan 8.150 nan 0.000 0.446 179 K N -0.664 119.717 120.400 -0.032 0.000 2.418 179 K HA 0.217 4.537 4.320 -0.000 0.000 0.195 179 K C 0.956 177.531 176.600 -0.041 0.000 1.035 179 K CA 0.488 56.757 56.287 -0.030 0.000 1.003 179 K CB -0.023 32.459 32.500 -0.030 0.000 0.793 179 K HN 0.449 nan 8.250 nan 0.000 0.494 180 L N 1.192 122.376 121.223 -0.065 0.000 2.664 180 L HA 0.125 4.465 4.340 -0.000 0.000 0.233 180 L C 0.744 177.596 176.870 -0.030 0.000 1.113 180 L CA -0.400 54.385 54.840 -0.093 0.000 0.896 180 L CB 0.104 42.041 42.059 -0.204 0.000 1.163 180 L HN 0.124 nan 8.230 nan 0.000 0.497 181 R N -0.257 120.244 120.500 0.002 0.000 2.643 181 R HA 0.362 4.702 4.340 -0.000 0.000 0.270 181 R C -0.238 176.085 176.300 0.038 0.000 1.061 181 R CA 0.012 56.142 56.100 0.050 0.000 1.107 181 R CB 1.022 31.331 30.300 0.016 0.000 0.999 181 R HN -0.131 nan 8.270 nan 0.000 0.460 182 S N 0.333 116.035 115.700 0.003 0.000 2.569 182 S HA 0.314 4.784 4.470 -0.000 0.000 0.280 182 S C -1.607 172.873 174.600 -0.198 0.000 1.111 182 S CA -0.932 57.221 58.200 -0.079 0.000 0.887 182 S CB 1.656 64.823 63.200 -0.056 0.000 1.095 182 S HN 0.713 nan 8.310 nan 0.000 0.476 183 D N 1.309 121.626 120.400 -0.139 0.000 2.229 183 D HA 0.439 5.079 4.640 -0.000 0.000 0.249 183 D C -0.648 175.562 176.300 -0.150 0.000 1.027 183 D CA -0.133 53.792 54.000 -0.124 0.000 0.923 183 D CB 0.397 41.186 40.800 -0.018 0.000 1.174 183 D HN 0.310 nan 8.370 nan 0.000 0.443 184 F N 0.598 120.531 119.950 -0.027 0.000 2.484 184 F HA 0.261 4.788 4.527 -0.000 0.000 0.360 184 F C 0.825 176.671 175.800 0.078 0.000 1.101 184 F CA -0.356 57.647 58.000 0.005 0.000 1.251 184 F CB 0.584 39.554 39.000 -0.050 0.000 1.132 184 F HN -0.009 nan 8.300 nan 0.000 0.570 185 V N 0.157 120.290 119.914 0.366 0.000 3.046 185 V HA 0.556 4.676 4.120 -0.000 0.000 0.316 185 V C -0.563 175.822 176.094 0.484 0.000 1.104 185 V CA -1.225 61.283 62.300 0.347 0.000 1.006 185 V CB 1.722 33.708 31.823 0.272 0.000 1.058 185 V HN 0.731 nan 8.190 nan 0.000 0.440 186 E N 0.419 120.854 120.200 0.392 0.000 2.316 186 E HA 0.262 4.612 4.350 -0.000 0.000 0.275 186 E C -0.682 176.080 176.600 0.269 0.000 1.029 186 E CA -0.269 56.292 56.400 0.268 0.000 0.871 186 E CB 0.859 30.650 29.700 0.152 0.000 1.022 186 E HN 0.738 nan 8.360 nan 0.000 0.418 187 Y N 2.816 123.066 120.300 -0.083 0.000 2.507 187 Y HA 0.363 4.913 4.550 -0.000 0.000 0.263 187 Y C 0.892 176.758 175.900 -0.056 0.000 1.093 187 Y CA 0.718 58.787 58.100 -0.051 0.000 1.285 187 Y CB 1.359 39.773 38.460 -0.077 0.000 1.115 187 Y HN 0.644 nan 8.280 nan 0.000 0.533 188 G N -0.276 108.551 108.800 0.045 0.000 2.328 188 G HA2 0.388 4.348 3.960 -0.000 0.000 0.295 188 G HA3 0.388 4.348 3.960 -0.000 0.000 0.295 188 G C -1.862 172.978 174.900 -0.101 0.000 1.413 188 G CA -0.692 44.396 45.100 -0.019 0.000 0.817 188 G HN 0.224 nan 8.290 nan 0.000 0.546 189 N N -1.809 116.816 118.700 -0.124 0.000 3.106 189 N HA 0.896 5.635 4.740 -0.000 0.000 0.253 189 N C 0.051 175.447 175.510 -0.190 0.000 1.506 189 N CA 0.151 53.059 53.050 -0.237 0.000 0.876 189 N CB 1.295 39.579 38.487 -0.339 0.000 1.452 189 N HN 1.969 nan 8.380 nan 0.000 0.542 190 G N -2.390 106.265 108.800 -0.242 0.000 2.356 190 G HA2 0.702 4.662 3.960 -0.000 0.000 0.281 190 G HA3 0.702 4.662 3.960 -0.000 0.000 0.281 190 G C -0.334 174.460 174.900 -0.177 0.000 1.246 190 G CA 0.542 45.544 45.100 -0.163 0.000 0.889 190 G HN 1.919 nan 8.290 nan 0.000 0.486 191 G N -2.061 106.662 108.800 -0.127 0.000 2.655 191 G HA2 0.494 4.454 3.960 -0.000 0.000 0.680 191 G HA3 0.494 4.454 3.960 -0.000 0.000 0.680 191 G C -0.078 174.748 174.900 -0.123 0.000 1.302 191 G CA 0.413 45.433 45.100 -0.134 0.000 0.872 191 G HN 2.385 nan 8.290 nan 0.000 0.540 192 T N -2.084 112.383 114.554 -0.145 0.000 2.779 192 T HA 0.763 5.113 4.350 -0.000 0.000 0.280 192 T C 1.615 176.247 174.700 -0.114 0.000 0.987 192 T CA 0.586 62.614 62.100 -0.120 0.000 0.966 192 T CB 1.607 70.397 68.868 -0.129 0.000 0.933 192 T HN 2.305 nan 8.240 nan 0.000 0.442 193 A N 3.354 126.125 122.820 -0.081 0.000 2.023 193 A HA -0.073 4.247 4.320 -0.000 0.000 0.223 193 A C 2.240 179.783 177.584 -0.068 0.000 1.180 193 A CA 2.342 54.340 52.037 -0.064 0.000 0.659 193 A CB -1.375 17.599 19.000 -0.043 0.000 0.817 193 A HN 1.111 nan 8.150 nan 0.000 0.466 194 G N -2.300 106.453 108.800 -0.078 0.000 2.441 194 G HA2 0.099 4.059 3.960 -0.000 0.000 0.212 194 G HA3 0.099 4.059 3.960 -0.000 0.000 0.212 194 G C 1.582 176.417 174.900 -0.109 0.000 1.164 194 G CA 0.804 45.859 45.100 -0.074 0.000 0.811 194 G HN 0.593 nan 8.290 nan 0.000 0.535 195 Q N -0.866 118.828 119.800 -0.177 0.000 2.080 195 Q HA 0.305 4.645 4.340 -0.000 0.000 0.195 195 Q C -0.144 175.693 176.000 -0.272 0.000 0.989 195 Q CA 0.573 56.210 55.803 -0.277 0.000 0.838 195 Q CB 0.472 28.899 28.738 -0.518 0.000 0.915 195 Q HN 0.198 nan 8.270 nan 0.000 0.482 196 V N 1.596 121.321 119.914 -0.315 0.000 2.577 196 V HA 0.363 4.483 4.120 -0.000 0.000 0.303 196 V C -0.826 175.157 176.094 -0.184 0.000 1.042 196 V CA -0.598 61.561 62.300 -0.235 0.000 0.872 196 V CB 1.748 33.421 31.823 -0.251 0.000 0.998 196 V HN 0.230 nan 8.190 nan 0.000 0.423 197 L N 5.274 126.416 121.223 -0.136 0.000 2.322 197 L HA 0.657 4.997 4.340 -0.000 0.000 0.279 197 L C -0.698 176.080 176.870 -0.153 0.000 1.036 197 L CA -0.509 54.246 54.840 -0.143 0.000 0.807 197 L CB 1.670 43.686 42.059 -0.072 0.000 1.226 197 L HN 0.489 nan 8.230 nan 0.000 0.433 198 I N 2.268 122.677 120.570 -0.268 0.000 2.411 198 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 198 I C -0.526 175.355 176.117 -0.392 0.000 1.012 198 I CA -0.455 60.708 61.300 -0.228 0.000 1.119 198 I CB 1.054 38.952 38.000 -0.171 0.000 1.261 198 I HN 0.528 nan 8.210 nan 0.000 0.448 199 H N 6.797 125.777 119.070 -0.149 0.000 2.469 199 H HA 0.578 5.134 4.556 -0.000 0.000 0.342 199 H C -0.655 174.407 175.328 -0.443 0.000 1.115 199 H CA -0.657 55.206 56.048 -0.309 0.000 1.204 199 H CB 2.724 32.294 29.762 -0.320 0.000 1.492 199 H HN 0.392 nan 8.280 nan 0.000 0.499 200 I N 3.528 123.844 120.570 -0.423 0.000 2.378 200 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 200 I C -0.922 174.899 176.117 -0.495 0.000 0.992 200 I CA -0.584 60.525 61.300 -0.319 0.000 1.154 200 I CB 0.890 38.824 38.000 -0.111 0.000 1.315 200 I HN 0.400 nan 8.210 nan 0.000 0.448 201 Y N 3.667 123.916 120.300 -0.086 0.000 2.485 201 Y HA 0.835 5.385 4.550 -0.000 0.000 0.345 201 Y C 0.544 176.310 175.900 -0.224 0.000 0.998 201 Y CA -0.818 57.223 58.100 -0.099 0.000 1.059 201 Y CB 2.294 40.678 38.460 -0.128 0.000 1.234 201 Y HN 0.579 nan 8.280 nan 0.000 0.461 202 G N 1.010 109.715 108.800 -0.157 0.000 2.682 202 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 202 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 202 G C -3.403 171.519 174.900 0.035 0.000 1.425 202 G CA -2.068 42.890 45.100 -0.236 0.000 0.807 202 G HN 0.226 nan 8.290 nan 0.000 0.482 203 P HA 0.197 nan 4.420 nan 0.000 0.272 203 P C 1.060 178.371 177.300 0.018 0.000 1.223 203 P CA 0.177 63.105 63.100 -0.286 0.000 0.784 203 P CB 1.095 32.570 31.700 -0.375 0.000 0.923 204 G N 1.295 110.124 108.800 0.047 0.000 2.471 204 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.219 204 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.219 204 G C -0.042 174.941 174.900 0.139 0.000 1.125 204 G CA 0.611 45.809 45.100 0.165 0.000 0.775 204 G HN 0.433 nan 8.290 nan 0.000 0.548 205 L N 0.392 121.660 121.223 0.076 0.000 2.376 205 L HA 0.650 4.990 4.340 -0.000 0.000 0.275 205 L C -1.212 175.721 176.870 0.104 0.000 0.987 205 L CA -0.632 54.253 54.840 0.075 0.000 0.828 205 L CB 2.007 44.101 42.059 0.058 0.000 1.249 205 L HN -0.049 nan 8.230 nan 0.000 0.409 206 I N 4.701 125.305 120.570 0.056 0.000 2.447 206 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 206 I C -1.370 174.742 176.117 -0.008 0.000 1.023 206 I CA -0.736 60.588 61.300 0.040 0.000 1.083 206 I CB 1.796 39.754 38.000 -0.070 0.000 1.245 206 I HN 0.512 nan 8.210 nan 0.000 0.434 207 Y N 6.188 126.406 120.300 -0.136 0.000 2.365 207 Y HA 0.515 5.065 4.550 -0.000 0.000 0.340 207 Y C 1.195 176.987 175.900 -0.180 0.000 1.016 207 Y CA 1.127 59.131 58.100 -0.160 0.000 1.196 207 Y CB 0.984 39.317 38.460 -0.212 0.000 1.167 207 Y HN 0.860 nan 8.280 nan 0.000 0.509 208 G N 4.901 113.316 108.800 -0.641 0.000 2.665 208 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.326 208 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.326 208 G C 0.131 174.725 174.900 -0.510 0.000 1.231 208 G CA 0.963 45.724 45.100 -0.566 0.000 0.992 208 G HN 0.660 nan 8.290 nan 0.000 0.549 209 F N 2.904 122.754 119.950 -0.166 0.000 2.923 209 F HA 0.542 5.069 4.527 -0.000 0.000 0.314 209 F C 1.084 176.800 175.800 -0.139 0.000 1.196 209 F CA 0.067 57.982 58.000 -0.142 0.000 1.320 209 F CB 0.896 39.780 39.000 -0.194 0.000 0.953 209 F HN 0.222 nan 8.300 nan 0.000 0.505 210 S N 0.951 116.676 115.700 0.041 0.000 2.580 210 S HA 0.621 5.091 4.470 -0.000 0.000 0.274 210 S C 0.494 175.225 174.600 0.218 0.000 1.329 210 S CA -0.733 57.501 58.200 0.057 0.000 1.036 210 S CB 1.072 64.267 63.200 -0.009 0.000 0.919 210 S HN 0.351 nan 8.310 nan 0.000 0.515 211 A N 2.201 125.131 122.820 0.183 0.000 2.386 211 A HA 0.690 5.010 4.320 -0.000 0.000 0.248 211 A C -0.280 177.534 177.584 0.384 0.000 1.082 211 A CA -0.346 51.796 52.037 0.174 0.000 0.789 211 A CB -0.276 18.812 19.000 0.147 0.000 1.025 211 A HN 0.779 nan 8.150 nan 0.000 0.490 212 F N -0.810 119.273 119.950 0.222 0.000 2.645 212 F HA 0.742 5.269 4.527 -0.000 0.000 0.310 212 F C -3.133 172.742 175.800 0.124 0.000 1.102 212 F CA -3.042 55.021 58.000 0.105 0.000 0.952 212 F CB 1.153 40.204 39.000 0.084 0.000 1.326 212 F HN 0.272 nan 8.300 nan 0.000 0.456 213 P HA 0.341 nan 4.420 nan 0.000 0.275 213 P C -1.021 176.492 177.300 0.355 0.000 1.227 213 P CA -0.345 62.912 63.100 0.262 0.000 0.781 213 P CB 1.754 33.636 31.700 0.304 0.000 0.906 214 V N 3.922 123.974 119.914 0.230 0.000 2.540 214 V HA 0.321 4.441 4.120 -0.000 0.000 0.302 214 V C 0.072 176.211 176.094 0.074 0.000 1.035 214 V CA -0.518 61.887 62.300 0.176 0.000 0.873 214 V CB 1.623 33.529 31.823 0.138 0.000 0.992 214 V HN 0.480 nan 8.190 nan 0.000 0.428 215 Q N 3.977 123.758 119.800 -0.031 0.000 2.309 215 Q HA 0.688 5.028 4.340 -0.000 0.000 0.264 215 Q C -1.286 174.736 176.000 0.037 0.000 1.008 215 Q CA -0.626 55.122 55.803 -0.091 0.000 0.853 215 Q CB 3.063 31.582 28.738 -0.365 0.000 1.314 215 Q HN 0.628 nan 8.270 nan 0.000 0.448 216 I N 2.094 122.653 120.570 -0.019 0.000 2.439 216 I HA 0.375 4.545 4.170 -0.000 0.000 0.283 216 I C -0.499 175.597 176.117 -0.035 0.000 1.023 216 I CA -0.445 60.832 61.300 -0.037 0.000 1.100 216 I CB 1.683 39.604 38.000 -0.133 0.000 1.238 216 I HN 0.311 nan 8.210 nan 0.000 0.445 217 R N 7.037 127.587 120.500 0.082 0.000 2.255 217 R HA 0.621 4.961 4.340 -0.000 0.000 0.326 217 R C -1.375 174.950 176.300 0.041 0.000 0.986 217 R CA -0.540 55.607 56.100 0.079 0.000 0.847 217 R CB 0.959 31.392 30.300 0.221 0.000 1.111 217 R HN 0.600 nan 8.270 nan 0.000 0.452 218 L N 4.417 125.607 121.223 -0.053 0.000 2.298 218 L HA 0.375 4.715 4.340 -0.000 0.000 0.284 218 L C -0.441 176.374 176.870 -0.093 0.000 1.013 218 L CA -0.506 54.277 54.840 -0.095 0.000 0.824 218 L CB 1.862 43.810 42.059 -0.185 0.000 1.221 218 L HN 0.590 nan 8.230 nan 0.000 0.418 219 E N 4.372 124.543 120.200 -0.048 0.000 2.081 219 E HA 0.327 4.677 4.350 -0.000 0.000 0.276 219 E C -0.645 175.902 176.600 -0.089 0.000 0.950 219 E CA -0.612 55.758 56.400 -0.051 0.000 0.776 219 E CB 1.626 31.332 29.700 0.011 0.000 1.094 219 E HN 0.335 nan 8.360 nan 0.000 0.402 220 I N 5.565 126.071 120.570 -0.106 0.000 2.294 220 I HA 0.188 4.358 4.170 -0.000 0.000 0.295 220 I C -2.168 173.910 176.117 -0.065 0.000 1.098 220 I CA -2.942 58.301 61.300 -0.094 0.000 1.277 220 I CB -0.450 37.508 38.000 -0.070 0.000 1.434 220 I HN 0.185 nan 8.210 nan 0.000 0.498 221 P HA 0.023 nan 4.420 nan 0.000 0.269 221 P C 0.178 177.446 177.300 -0.054 0.000 1.217 221 P CA -0.191 62.877 63.100 -0.054 0.000 0.783 221 P CB 0.563 32.231 31.700 -0.053 0.000 0.898 222 N N 1.453 120.121 118.700 -0.053 0.000 2.340 222 N HA 0.007 4.747 4.740 -0.000 0.000 0.236 222 N C -0.427 175.045 175.510 -0.063 0.000 1.296 222 N CA 0.422 53.433 53.050 -0.065 0.000 0.896 222 N CB 0.093 38.542 38.487 -0.064 0.000 1.127 222 N HN 0.227 nan 8.380 nan 0.000 0.442 223 Q N 1.244 120.995 119.800 -0.082 0.000 2.377 223 Q HA 0.362 4.702 4.340 -0.000 0.000 0.271 223 Q C -1.479 174.474 176.000 -0.077 0.000 1.077 223 Q CA -1.547 54.214 55.803 -0.070 0.000 0.820 223 Q CB 1.440 30.134 28.738 -0.075 0.000 1.347 223 Q HN 0.503 nan 8.270 nan 0.000 0.444 224 P HA -0.107 nan 4.420 nan 0.000 0.213 224 P C 0.376 177.635 177.300 -0.068 0.000 1.170 224 P CA 0.960 64.048 63.100 -0.021 0.000 0.898 224 P CB 0.197 31.916 31.700 0.031 0.000 0.787 225 V N 3.049 122.914 119.914 -0.081 0.000 2.488 225 V HA 0.105 4.225 4.120 -0.000 0.000 0.277 225 V C -1.089 174.776 176.094 -0.381 0.000 1.046 225 V CA -0.966 61.188 62.300 -0.244 0.000 0.986 225 V CB 0.785 32.538 31.823 -0.117 0.000 0.989 225 V HN 0.135 nan 8.190 nan 0.000 0.475 226 P HA 0.070 nan 4.420 nan 0.000 0.249 226 P C 0.751 177.478 177.300 -0.956 0.000 1.229 226 P CA 0.598 63.197 63.100 -0.834 0.000 0.788 226 P CB 0.139 31.181 31.700 -1.096 0.000 1.072 227 F N -0.512 119.053 119.950 -0.642 0.000 2.749 227 F HA 0.202 4.728 4.527 -0.000 0.000 0.300 227 F C 1.015 176.599 175.800 -0.361 0.000 1.103 227 F CA -0.052 57.489 58.000 -0.765 0.000 1.342 227 F CB -0.884 37.214 39.000 -1.504 0.000 1.098 227 F HN -0.184 nan 8.300 nan 0.000 0.586 228 N N 2.019 120.705 118.700 -0.023 0.000 3.254 228 N HA 0.039 4.779 4.740 -0.000 0.000 0.308 228 N C -0.287 175.287 175.510 0.108 0.000 1.281 228 N CA 0.122 53.279 53.050 0.177 0.000 1.212 228 N CB -0.272 38.312 38.487 0.163 0.000 1.478 228 N HN 0.210 nan 8.380 nan 0.000 0.548 229 K N -0.246 120.226 120.400 0.121 0.000 2.270 229 K HA 0.260 4.580 4.320 -0.000 0.000 0.276 229 K C -0.120 176.541 176.600 0.101 0.000 1.023 229 K CA -0.380 55.925 56.287 0.030 0.000 0.955 229 K CB 1.374 33.838 32.500 -0.059 0.000 0.975 229 K HN -0.073 nan 8.250 nan 0.000 0.471 230 V N 4.516 124.448 119.914 0.030 0.000 2.385 230 V HA 0.061 4.181 4.120 -0.000 0.000 0.269 230 V C 0.021 176.118 176.094 0.005 0.000 1.043 230 V CA -0.468 61.885 62.300 0.088 0.000 0.906 230 V CB 0.380 32.234 31.823 0.052 0.000 0.995 230 V HN 0.651 nan 8.190 nan 0.000 0.467 231 H N 5.520 124.502 119.070 -0.147 0.000 2.517 231 H HA 0.481 5.037 4.556 -0.000 0.000 0.317 231 H C -0.454 174.757 175.328 -0.195 0.000 1.080 231 H CA -0.392 55.482 56.048 -0.291 0.000 1.301 231 H CB 1.836 31.033 29.762 -0.941 0.000 1.425 231 H HN 0.454 nan 8.280 nan 0.000 0.471 232 I N 2.806 123.355 120.570 -0.036 0.000 2.354 232 I HA 0.039 4.209 4.170 -0.000 0.000 0.292 232 I C 1.199 177.203 176.117 -0.188 0.000 0.989 232 I CA -0.252 60.889 61.300 -0.265 0.000 1.188 232 I CB 1.904 39.468 38.000 -0.727 0.000 1.342 232 I HN 0.650 nan 8.210 nan 0.000 0.457 233 T N 0.633 115.122 114.554 -0.108 0.000 2.990 233 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 233 T C 0.362 175.158 174.700 0.159 0.000 1.041 233 T CA -0.093 62.059 62.100 0.087 0.000 1.010 233 T CB 0.619 69.545 68.868 0.097 0.000 1.003 233 T HN 0.679 nan 8.240 nan 0.000 0.499 234 E N 0.473 120.714 120.200 0.069 0.000 2.537 234 E HA 0.434 4.784 4.350 -0.000 0.000 0.301 234 E C -2.182 174.520 176.600 0.170 0.000 0.990 234 E CA -0.591 55.939 56.400 0.217 0.000 0.828 234 E CB 2.244 32.045 29.700 0.167 0.000 1.243 234 E HN 0.071 nan 8.360 nan 0.000 0.414 235 V N 2.749 122.883 119.914 0.368 0.000 2.459 235 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 235 V C -0.154 176.210 176.094 0.449 0.000 1.029 235 V CA -0.493 62.009 62.300 0.337 0.000 0.874 235 V CB 1.772 33.779 31.823 0.307 0.000 0.985 235 V HN 0.708 nan 8.190 nan 0.000 0.438 236 T N 3.506 118.232 114.554 0.286 0.000 2.856 236 T HA 0.828 5.178 4.350 -0.000 0.000 0.283 236 T C -0.277 174.522 174.700 0.165 0.000 1.008 236 T CA -0.384 61.863 62.100 0.245 0.000 0.997 236 T CB 1.810 70.787 68.868 0.181 0.000 0.992 236 T HN 1.043 nan 8.240 nan 0.000 0.454 237 A N 2.786 125.716 122.820 0.184 0.000 2.486 237 A HA 0.931 5.251 4.320 -0.000 0.000 0.300 237 A C -1.610 176.034 177.584 0.101 0.000 1.048 237 A CA -0.980 51.097 52.037 0.065 0.000 0.696 237 A CB 1.211 20.384 19.000 0.289 0.000 1.278 237 A HN 1.005 nan 8.150 nan 0.000 0.405 238 Y N -1.375 119.050 120.300 0.209 0.000 2.662 238 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 238 Y C -1.051 175.011 175.900 0.270 0.000 1.185 238 Y CA -1.497 56.730 58.100 0.212 0.000 1.074 238 Y CB 0.629 39.172 38.460 0.139 0.000 1.330 238 Y HN 0.460 nan 8.280 nan 0.000 0.458 239 V N 3.444 123.722 119.914 0.606 0.000 2.686 239 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 239 V C -0.182 176.304 176.094 0.654 0.000 1.055 239 V CA -0.229 62.430 62.300 0.599 0.000 1.050 239 V CB 1.376 33.484 31.823 0.475 0.000 0.984 239 V HN 0.698 nan 8.190 nan 0.000 0.482 240 I N 3.804 124.741 120.570 0.612 0.000 2.533 240 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 240 I C -0.596 175.807 176.117 0.475 0.000 1.056 240 I CA -0.479 61.113 61.300 0.488 0.000 1.057 240 I CB 1.873 40.131 38.000 0.430 0.000 1.240 240 I HN 0.846 nan 8.210 nan 0.000 0.423 241 D N 4.293 124.956 120.400 0.438 0.000 2.478 241 D HA 0.187 4.827 4.640 -0.000 0.000 0.263 241 D C 0.150 176.603 176.300 0.254 0.000 1.153 241 D CA -0.277 53.950 54.000 0.378 0.000 1.038 241 D CB 0.742 41.772 40.800 0.383 0.000 1.120 241 D HN 0.538 nan 8.370 nan 0.000 0.564 242 E N -1.342 118.979 120.200 0.202 0.000 2.494 242 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 242 E C 0.180 176.843 176.600 0.105 0.000 1.074 242 E CA 0.035 56.518 56.400 0.138 0.000 0.867 242 E CB -0.162 29.601 29.700 0.105 0.000 0.924 242 E HN 0.417 nan 8.360 nan 0.000 0.502 243 N N 0.285 119.052 118.700 0.110 0.000 2.480 243 N HA 0.017 4.757 4.740 -0.000 0.000 0.281 243 N C -0.244 175.302 175.510 0.061 0.000 1.381 243 N CA -0.162 52.933 53.050 0.075 0.000 0.903 243 N CB 0.301 38.826 38.487 0.062 0.000 1.274 243 N HN -0.110 nan 8.380 nan 0.000 0.505 244 N N 0.437 119.182 118.700 0.075 0.000 2.818 244 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 244 N C -0.944 174.554 175.510 -0.020 0.000 1.108 244 N CA 0.482 53.556 53.050 0.040 0.000 0.745 244 N CB -0.968 37.532 38.487 0.022 0.000 1.104 244 N HN 0.685 nan 8.380 nan 0.000 0.557 245 R N -0.086 120.406 120.500 -0.014 0.000 2.668 245 R HA 0.670 5.010 4.340 -0.000 0.000 0.279 245 R C -0.268 175.866 176.300 -0.276 0.000 0.976 245 R CA 0.100 56.090 56.100 -0.183 0.000 0.978 245 R CB 0.918 31.104 30.300 -0.189 0.000 1.133 245 R HN 0.271 nan 8.270 nan 0.000 0.484 246 T N -0.367 113.843 114.554 -0.572 0.000 2.908 246 T HA 0.580 4.930 4.350 -0.000 0.000 0.290 246 T C -1.154 173.078 174.700 -0.779 0.000 1.034 246 T CA -0.675 61.106 62.100 -0.530 0.000 1.010 246 T CB 1.230 69.646 68.868 -0.753 0.000 1.068 246 T HN 0.437 nan 8.240 nan 0.000 0.481 247 Y N -1.011 119.148 120.300 -0.234 0.000 2.534 247 Y HA 0.483 5.033 4.550 -0.000 0.000 0.345 247 Y C -0.578 175.126 175.900 -0.327 0.000 1.031 247 Y CA -1.824 55.939 58.100 -0.561 0.000 1.022 247 Y CB 1.515 39.573 38.460 -0.670 0.000 1.292 247 Y HN 1.012 nan 8.280 nan 0.000 0.459 248 W N 0.090 121.503 121.300 0.188 0.000 4.435 248 W HA -0.239 4.421 4.660 -0.000 0.000 0.351 248 W C -0.040 176.545 176.519 0.110 0.000 1.319 248 W CA 0.218 57.629 57.345 0.110 0.000 0.791 248 W CB -2.156 27.352 29.460 0.079 0.000 2.419 248 W HN 0.455 nan 8.180 nan 0.000 1.406 249 T N 0.974 115.647 114.554 0.198 0.000 2.923 249 T HA 0.140 4.490 4.350 -0.000 0.000 0.304 249 T C 0.506 175.276 174.700 0.116 0.000 1.044 249 T CA 0.346 62.577 62.100 0.217 0.000 1.141 249 T CB 0.615 69.564 68.868 0.135 0.000 1.023 249 T HN 0.233 nan 8.240 nan 0.000 0.533 250 R N 2.403 122.938 120.500 0.058 0.000 2.532 250 R HA 0.582 4.922 4.340 -0.000 0.000 0.297 250 R C -1.979 174.167 176.300 -0.257 0.000 0.984 250 R CA -0.695 55.288 56.100 -0.195 0.000 0.884 250 R CB 1.038 31.136 30.300 -0.336 0.000 1.182 250 R HN 0.411 nan 8.270 nan 0.000 0.442 251 V N 5.007 124.735 119.914 -0.310 0.000 2.487 251 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 251 V C -0.592 175.384 176.094 -0.198 0.000 1.028 251 V CA -0.683 61.556 62.300 -0.102 0.000 0.860 251 V CB 1.621 33.447 31.823 0.005 0.000 0.991 251 V HN 0.612 nan 8.190 nan 0.000 0.427 252 W N 4.748 126.124 121.300 0.127 0.000 2.335 252 W HA 0.372 5.032 4.660 -0.000 0.000 0.307 252 W C 0.206 176.851 176.519 0.209 0.000 1.117 252 W CA -0.597 56.818 57.345 0.116 0.000 1.228 252 W CB 1.692 31.239 29.460 0.144 0.000 1.240 252 W HN 0.758 nan 8.180 nan 0.000 0.468 253 N N -0.156 118.711 118.700 0.279 0.000 2.458 253 N HA 0.095 4.835 4.740 -0.000 0.000 0.271 253 N C 0.966 176.676 175.510 0.333 0.000 1.210 253 N CA -0.232 52.978 53.050 0.267 0.000 0.978 253 N CB 0.309 38.881 38.487 0.142 0.000 1.206 253 N HN 0.248 nan 8.380 nan 0.000 0.536 254 S N -0.569 115.322 115.700 0.318 0.000 2.407 254 S HA -0.285 4.185 4.470 -0.000 0.000 0.235 254 S C 1.643 176.422 174.600 0.300 0.000 1.036 254 S CA 1.429 59.854 58.200 0.375 0.000 1.013 254 S CB -1.204 62.146 63.200 0.249 0.000 0.820 254 S HN 0.806 nan 8.310 nan 0.000 0.476 255 S N 1.677 117.474 115.700 0.161 0.000 2.555 255 S HA -0.072 4.398 4.470 -0.000 0.000 0.230 255 S C 1.793 176.397 174.600 0.007 0.000 0.978 255 S CA 1.103 59.356 58.200 0.088 0.000 0.934 255 S CB -1.020 62.215 63.200 0.059 0.000 0.766 255 S HN 0.806 nan 8.310 nan 0.000 0.533 256 T N -1.243 113.238 114.554 -0.122 0.000 3.067 256 T HA 0.302 4.652 4.350 -0.000 0.000 0.257 256 T C 0.183 174.599 174.700 -0.473 0.000 1.105 256 T CA -0.364 61.520 62.100 -0.361 0.000 1.104 256 T CB -0.529 68.063 68.868 -0.461 0.000 0.925 256 T HN 0.327 nan 8.240 nan 0.000 0.498 257 F N 1.225 121.271 119.950 0.161 0.000 2.497 257 F HA 0.588 5.115 4.527 -0.000 0.000 0.331 257 F C 0.797 176.678 175.800 0.135 0.000 1.060 257 F CA -1.658 56.481 58.000 0.232 0.000 0.989 257 F CB 0.928 40.111 39.000 0.306 0.000 1.245 257 F HN -0.360 nan 8.300 nan 0.000 0.486 258 R N 1.628 122.258 120.500 0.216 0.000 2.404 258 R HA 0.066 4.406 4.340 -0.000 0.000 0.315 258 R C -0.554 175.690 176.300 -0.094 0.000 1.032 258 R CA -0.445 55.584 56.100 -0.119 0.000 0.992 258 R CB 0.178 30.190 30.300 -0.480 0.000 0.959 258 R HN 0.458 nan 8.270 nan 0.000 0.428 259 Q N 1.154 120.961 119.800 0.012 0.000 2.255 259 Q HA 0.098 4.438 4.340 -0.000 0.000 0.280 259 Q C 1.144 177.146 176.000 0.004 0.000 1.068 259 Q CA 0.728 56.576 55.803 0.075 0.000 0.911 259 Q CB 0.947 29.741 28.738 0.094 0.000 1.157 259 Q HN 0.980 nan 8.270 nan 0.000 0.380 260 G N 1.578 110.414 108.800 0.060 0.000 2.151 260 G HA2 0.065 4.025 3.960 -0.000 0.000 0.156 260 G HA3 0.065 4.025 3.960 -0.000 0.000 0.156 260 G C 0.466 175.100 174.900 -0.444 0.000 1.017 260 G CA 0.109 45.193 45.100 -0.027 0.000 0.686 260 G HN 1.123 nan 8.290 nan 0.000 0.503 261 G N -1.378 106.813 108.800 -1.014 0.000 2.907 261 G HA2 0.116 4.076 3.960 -0.000 0.000 0.242 261 G HA3 0.116 4.076 3.960 -0.000 0.000 0.242 261 G C -0.224 174.264 174.900 -0.685 0.000 1.448 261 G CA 0.313 44.762 45.100 -1.085 0.000 0.911 261 G HN 1.347 nan 8.290 nan 0.000 0.553 262 Y N -1.332 118.798 120.300 -0.282 0.000 2.633 262 Y HA 0.833 5.383 4.550 -0.000 0.000 0.339 262 Y C 0.688 176.496 175.900 -0.153 0.000 1.045 262 Y CA -0.557 57.440 58.100 -0.171 0.000 1.098 262 Y CB 2.259 40.643 38.460 -0.127 0.000 1.296 262 Y HN 0.834 nan 8.280 nan 0.000 0.494 263 I N 0.646 121.239 120.570 0.038 0.000 2.741 263 I HA 0.518 4.688 4.170 -0.000 0.000 0.288 263 I C -1.077 175.015 176.117 -0.042 0.000 1.482 263 I CA -0.552 60.725 61.300 -0.038 0.000 1.050 263 I CB 1.384 39.314 38.000 -0.115 0.000 1.388 263 I HN 0.806 nan 8.210 nan 0.000 0.428 264 A N 4.423 127.214 122.820 -0.049 0.000 2.203 264 A HA -0.139 4.181 4.320 -0.000 0.000 0.279 264 A C -0.686 176.881 177.584 -0.029 0.000 1.396 264 A CA 1.550 53.559 52.037 -0.048 0.000 0.747 264 A CB -1.410 17.551 19.000 -0.064 0.000 1.151 264 A HN 0.730 nan 8.150 nan 0.000 0.345 265 D N -0.657 119.731 120.400 -0.019 0.000 2.661 265 D HA 0.724 5.364 4.640 -0.000 0.000 0.228 265 D C -0.304 175.965 176.300 -0.052 0.000 1.210 265 D CA 0.772 54.770 54.000 -0.002 0.000 0.826 265 D CB 2.163 43.020 40.800 0.095 0.000 1.542 265 D HN 0.830 nan 8.370 nan 0.000 0.447 266 T N -0.517 114.003 114.554 -0.057 0.000 2.879 266 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 266 T C -0.358 174.282 174.700 -0.101 0.000 0.993 266 T CA -0.788 61.260 62.100 -0.087 0.000 0.975 266 T CB 0.685 69.512 68.868 -0.068 0.000 0.981 266 T HN 0.199 nan 8.240 nan 0.000 0.439 267 L N 2.330 123.462 121.223 -0.150 0.000 2.334 267 L HA 0.659 4.999 4.340 -0.000 0.000 0.276 267 L C -0.563 176.229 176.870 -0.129 0.000 1.014 267 L CA -1.150 53.605 54.840 -0.142 0.000 0.815 267 L CB 1.437 43.377 42.059 -0.199 0.000 1.268 267 L HN 0.600 nan 8.230 nan 0.000 0.428 268 D N 3.155 123.483 120.400 -0.121 0.000 2.217 268 D HA 0.614 5.254 4.640 -0.000 0.000 0.243 268 D C -0.555 175.640 176.300 -0.176 0.000 1.054 268 D CA -0.148 53.771 54.000 -0.135 0.000 0.838 268 D CB 2.569 43.293 40.800 -0.126 0.000 1.162 268 D HN 0.254 nan 8.370 nan 0.000 0.472 269 L N 1.291 122.374 121.223 -0.233 0.000 2.346 269 L HA 0.587 4.927 4.340 -0.000 0.000 0.274 269 L C -0.490 176.307 176.870 -0.122 0.000 1.007 269 L CA -1.069 53.575 54.840 -0.328 0.000 0.818 269 L CB 2.157 43.714 42.059 -0.837 0.000 1.284 269 L HN -0.031 nan 8.230 nan 0.000 0.424 270 V N 1.329 121.279 119.914 0.060 0.000 2.588 270 V HA 0.672 4.792 4.120 -0.000 0.000 0.304 270 V C -0.145 176.123 176.094 0.291 0.000 1.042 270 V CA -0.301 62.072 62.300 0.122 0.000 0.877 270 V CB 1.972 33.836 31.823 0.068 0.000 0.996 270 V HN 0.875 nan 8.190 nan 0.000 0.425 271 T N 3.130 117.835 114.554 0.251 0.000 2.696 271 T HA 0.805 5.155 4.350 -0.000 0.000 0.291 271 T C -1.144 173.629 174.700 0.122 0.000 1.095 271 T CA -0.218 62.014 62.100 0.219 0.000 1.026 271 T CB 2.030 71.078 68.868 0.299 0.000 1.390 271 T HN 0.351 nan 8.240 nan 0.000 0.513 275 A N 2.743 125.493 122.820 -0.116 0.000 2.272 275 A HA 0.620 4.940 4.320 -0.000 0.000 0.275 275 A C -2.426 175.045 177.584 -0.189 0.000 1.096 275 A CA -1.312 50.433 52.037 -0.487 0.000 0.822 275 A CB -0.266 18.394 19.000 -0.567 0.000 1.088 275 A HN 0.498 nan 8.150 nan 0.000 0.495 276 P HA 0.124 nan 4.420 nan 0.000 0.266 276 P C -0.930 176.437 177.300 0.111 0.000 1.193 276 P CA 0.622 63.545 63.100 -0.295 0.000 0.770 276 P CB 0.350 31.943 31.700 -0.179 0.000 0.836 277 D N 2.765 123.225 120.400 0.100 0.000 2.328 277 D HA 0.196 4.836 4.640 -0.000 0.000 0.243 277 D C -1.948 174.318 176.300 -0.057 0.000 1.324 277 D CA -1.828 52.211 54.000 0.064 0.000 0.966 277 D CB 0.686 41.562 40.800 0.126 0.000 1.324 277 D HN 0.034 nan 8.370 nan 0.000 0.549 278 P HA 0.022 nan 4.420 nan 0.000 0.219 278 P C 1.661 178.850 177.300 -0.185 0.000 1.150 278 P CA 0.419 63.472 63.100 -0.077 0.000 0.814 278 P CB 0.665 32.340 31.700 -0.041 0.000 0.787 279 L N -0.935 120.078 121.223 -0.349 0.000 2.240 279 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 279 L C 2.513 178.990 176.870 -0.655 0.000 1.106 279 L CA 0.396 54.914 54.840 -0.536 0.000 0.793 279 L CB -0.696 40.883 42.059 -0.800 0.000 0.927 279 L HN -0.155 nan 8.230 nan 0.000 0.446 280 V N -0.189 119.408 119.914 -0.528 0.000 2.277 280 V HA -0.388 3.732 4.120 -0.000 0.000 0.253 280 V C 2.154 177.997 176.094 -0.418 0.000 1.067 280 V CA 2.248 64.276 62.300 -0.454 0.000 1.047 280 V CB -0.347 31.350 31.823 -0.210 0.000 0.649 280 V HN 0.437 nan 8.190 nan 0.000 0.447 281 Y N 0.047 120.278 120.300 -0.114 0.000 2.517 281 Y HA 0.079 4.629 4.550 -0.000 0.000 0.281 281 Y C 2.560 178.325 175.900 -0.225 0.000 1.125 281 Y CA 0.939 58.955 58.100 -0.141 0.000 1.283 281 Y CB -0.378 38.045 38.460 -0.062 0.000 1.042 281 Y HN 0.383 nan 8.280 nan 0.000 0.547 282 Q N -0.625 119.084 119.800 -0.151 0.000 2.245 282 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 282 Q C 1.760 177.593 176.000 -0.279 0.000 0.955 282 Q CA 1.136 56.819 55.803 -0.200 0.000 0.870 282 Q CB -0.076 28.526 28.738 -0.226 0.000 0.945 282 Q HN 0.429 nan 8.270 nan 0.000 0.461 283 I N 0.367 120.695 120.570 -0.402 0.000 2.286 283 I HA -0.212 3.957 4.170 -0.000 0.000 0.245 283 I C 2.426 178.378 176.117 -0.275 0.000 1.104 283 I CA 0.910 61.981 61.300 -0.382 0.000 1.397 283 I CB -0.299 37.383 38.000 -0.531 0.000 1.072 283 I HN 0.085 nan 8.210 nan 0.000 0.417 284 R N 1.007 121.294 120.500 -0.355 0.000 2.094 284 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 284 R C 1.740 177.844 176.300 -0.326 0.000 1.137 284 R CA 2.306 58.065 56.100 -0.569 0.000 0.943 284 R CB -0.695 29.055 30.300 -0.916 0.000 0.850 284 R HN 0.315 nan 8.270 nan 0.000 0.433 285 D N 0.156 120.418 120.400 -0.229 0.000 2.104 285 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 285 D C 1.787 177.997 176.300 -0.150 0.000 0.994 285 D CA 1.711 55.613 54.000 -0.162 0.000 0.830 285 D CB -0.460 40.267 40.800 -0.122 0.000 0.959 285 D HN 0.367 nan 8.370 nan 0.000 0.452 286 A N 0.542 123.266 122.820 -0.160 0.000 1.940 286 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 286 A C 2.373 179.878 177.584 -0.132 0.000 1.176 286 A CA 1.030 52.985 52.037 -0.136 0.000 0.631 286 A CB -0.712 18.198 19.000 -0.149 0.000 0.814 286 A HN 0.229 nan 8.150 nan 0.000 0.446 287 I N -0.664 119.812 120.570 -0.158 0.000 2.286 287 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 287 I C 2.293 178.311 176.117 -0.164 0.000 1.104 287 I CA 0.981 62.183 61.300 -0.164 0.000 1.397 287 I CB -0.234 37.664 38.000 -0.170 0.000 1.072 287 I HN 0.159 nan 8.210 nan 0.000 0.417 288 V N 0.657 120.476 119.914 -0.159 0.000 2.358 288 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 288 V C 2.534 178.565 176.094 -0.104 0.000 1.047 288 V CA 2.494 64.713 62.300 -0.135 0.000 1.035 288 V CB -1.156 30.595 31.823 -0.120 0.000 0.658 288 V HN 0.628 nan 8.190 nan 0.000 0.452 289 T N -3.448 111.049 114.554 -0.095 0.000 3.040 289 T HA 0.324 4.674 4.350 -0.000 0.000 0.252 289 T C 1.696 176.360 174.700 -0.061 0.000 1.064 289 T CA 1.131 63.189 62.100 -0.071 0.000 1.110 289 T CB 0.725 69.554 68.868 -0.066 0.000 0.921 289 T HN 0.946 nan 8.240 nan 0.000 0.480 290 G N 1.263 110.022 108.800 -0.070 0.000 2.199 290 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 290 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 290 G C -0.010 174.864 174.900 -0.042 0.000 0.982 290 G CA 0.107 45.176 45.100 -0.051 0.000 0.632 290 G HN 0.674 nan 8.290 nan 0.000 0.529 291 Q N 0.141 119.911 119.800 -0.049 0.000 2.286 291 Q HA 0.562 4.902 4.340 -0.000 0.000 0.265 291 Q C 0.120 176.090 176.000 -0.049 0.000 1.080 291 Q CA 0.453 56.229 55.803 -0.045 0.000 0.906 291 Q CB 0.553 29.263 28.738 -0.046 0.000 1.227 291 Q HN 0.533 nan 8.270 nan 0.000 0.409 292 I N 2.520 123.068 120.570 -0.037 0.000 2.521 292 I HA 0.141 4.311 4.170 -0.000 0.000 0.277 292 I C 0.097 176.201 176.117 -0.022 0.000 1.054 292 I CA -0.617 60.666 61.300 -0.029 0.000 1.117 292 I CB 1.279 39.275 38.000 -0.007 0.000 1.217 292 I HN 0.547 nan 8.210 nan 0.000 0.469 293 S N 4.056 119.743 115.700 -0.023 0.000 2.589 293 S HA 0.168 4.638 4.470 -0.000 0.000 0.265 293 S C 1.213 175.820 174.600 0.011 0.000 1.342 293 S CA -0.361 57.828 58.200 -0.019 0.000 1.005 293 S CB 1.495 64.683 63.200 -0.020 0.000 0.909 293 S HN 0.714 nan 8.310 nan 0.000 0.555 294 R N 0.973 121.470 120.500 -0.004 0.000 2.120 294 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 294 R C 1.705 178.071 176.300 0.110 0.000 1.123 294 R CA 1.949 58.068 56.100 0.032 0.000 0.975 294 R CB -0.975 29.315 30.300 -0.017 0.000 0.866 294 R HN 0.840 nan 8.270 nan 0.000 0.446 295 E N 0.007 120.237 120.200 0.050 0.000 2.028 295 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 295 E C 1.728 178.341 176.600 0.022 0.000 0.988 295 E CA 1.341 57.763 56.400 0.036 0.000 0.799 295 E CB -0.487 29.216 29.700 0.005 0.000 0.755 295 E HN 0.229 nan 8.360 nan 0.000 0.447 296 L N 0.169 121.389 121.223 -0.005 0.000 2.013 296 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 296 L C 2.182 179.014 176.870 -0.063 0.000 1.073 296 L CA 1.884 56.686 54.840 -0.063 0.000 0.753 296 L CB -0.942 41.067 42.059 -0.083 0.000 0.890 296 L HN 0.277 nan 8.230 nan 0.000 0.432 297 Y N 0.630 120.881 120.300 -0.083 0.000 2.081 297 Y HA -0.315 4.234 4.550 -0.000 0.000 0.280 297 Y C 2.310 178.221 175.900 0.018 0.000 1.163 297 Y CA 2.290 60.372 58.100 -0.029 0.000 1.135 297 Y CB -0.492 38.005 38.460 0.061 0.000 0.970 297 Y HN 0.373 nan 8.280 nan 0.000 0.498 298 D N 0.327 120.814 120.400 0.144 0.000 2.104 298 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 298 D C 2.045 178.322 176.300 -0.039 0.000 0.994 298 D CA 1.616 55.681 54.000 0.108 0.000 0.830 298 D CB -0.280 40.609 40.800 0.149 0.000 0.959 298 D HN 0.435 nan 8.370 nan 0.000 0.452 299 K N 0.418 120.762 120.400 -0.093 0.000 2.103 299 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 299 K C 2.374 178.832 176.600 -0.237 0.000 1.048 299 K CA 0.588 56.798 56.287 -0.128 0.000 0.930 299 K CB -0.209 32.209 32.500 -0.135 0.000 0.716 299 K HN 0.206 nan 8.250 nan 0.000 0.444 300 I N -0.625 119.657 120.570 -0.481 0.000 2.208 300 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 300 I C 1.658 177.414 176.117 -0.601 0.000 1.097 300 I CA 1.603 62.477 61.300 -0.711 0.000 1.363 300 I CB -0.279 37.005 38.000 -1.194 0.000 1.051 300 I HN 0.312 nan 8.210 nan 0.000 0.413 301 W N -0.090 121.174 121.300 -0.060 0.000 3.077 301 W HA 0.082 4.742 4.660 -0.000 0.000 0.266 301 W C 2.047 178.583 176.519 0.028 0.000 1.300 301 W CA -0.331 57.007 57.345 -0.012 0.000 1.586 301 W CB -0.425 28.979 29.460 -0.093 0.000 1.103 301 W HN 0.029 nan 8.180 nan 0.000 0.652 302 N N -0.178 118.604 118.700 0.136 0.000 2.439 302 N HA -0.004 4.736 4.740 -0.000 0.000 0.176 302 N C 0.386 175.956 175.510 0.101 0.000 1.029 302 N CA 0.772 53.889 53.050 0.111 0.000 0.886 302 N CB -0.674 37.856 38.487 0.072 0.000 1.057 302 N HN -0.216 nan 8.380 nan 0.000 0.437 303 T N 1.519 116.129 114.554 0.093 0.000 2.817 303 T HA 0.215 4.565 4.350 -0.000 0.000 0.295 303 T C 0.696 175.543 174.700 0.245 0.000 0.958 303 T CA -0.173 62.011 62.100 0.140 0.000 1.157 303 T CB 0.382 69.311 68.868 0.102 0.000 0.898 303 T HN 0.203 nan 8.240 nan 0.000 0.536 304 S N 2.858 118.665 115.700 0.179 0.000 2.718 304 S HA 0.573 5.043 4.470 -0.000 0.000 0.300 304 S C 0.342 174.975 174.600 0.056 0.000 1.117 304 S CA -0.998 57.258 58.200 0.093 0.000 1.002 304 S CB 0.858 64.061 63.200 0.006 0.000 1.092 304 S HN 0.535 nan 8.310 nan 0.000 0.542 305 T N 2.420 116.850 114.554 -0.208 0.000 2.795 305 T HA 0.384 4.734 4.350 -0.000 0.000 0.314 305 T C 0.120 174.738 174.700 -0.136 0.000 1.069 305 T CA -0.056 61.838 62.100 -0.343 0.000 1.071 305 T CB 0.133 68.798 68.868 -0.338 0.000 0.988 305 T HN 0.807 nan 8.240 nan 0.000 0.543 306 T N 0.574 115.105 114.554 -0.038 0.000 2.932 306 T HA 0.395 4.745 4.350 -0.000 0.000 0.289 306 T C -0.282 174.416 174.700 -0.004 0.000 1.039 306 T CA -0.767 61.289 62.100 -0.073 0.000 1.024 306 T CB 0.708 69.609 68.868 0.055 0.000 1.090 306 T HN 0.574 nan 8.240 nan 0.000 0.496 307 H N 0.788 119.764 119.070 -0.155 0.000 2.790 307 H HA 0.475 5.031 4.556 -0.000 0.000 0.358 307 H C -0.319 175.115 175.328 0.176 0.000 1.103 307 H CA 0.125 55.946 56.048 -0.378 0.000 1.426 307 H CB 0.286 29.616 29.762 -0.721 0.000 1.424 307 H HN 0.635 nan 8.280 nan 0.000 0.599 308 F N -1.015 119.134 119.950 0.331 0.000 2.725 308 F HA 0.415 4.942 4.527 -0.000 0.000 0.311 308 F C -1.725 174.341 175.800 0.443 0.000 1.121 308 F CA -1.165 57.045 58.000 0.350 0.000 0.978 308 F CB 1.166 40.352 39.000 0.310 0.000 1.274 308 F HN 0.290 nan 8.300 nan 0.000 0.440 309 E N 2.306 122.747 120.200 0.403 0.000 2.316 309 E HA 0.641 4.991 4.350 -0.000 0.000 0.258 309 E C -0.959 175.941 176.600 0.499 0.000 0.952 309 E CA -0.845 55.732 56.400 0.296 0.000 0.818 309 E CB 2.872 32.703 29.700 0.218 0.000 1.260 309 E HN 0.718 nan 8.360 nan 0.000 0.416 310 I N 0.847 121.654 120.570 0.394 0.000 2.493 310 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 310 I C 0.172 176.401 176.117 0.187 0.000 0.998 310 I CA -0.719 60.796 61.300 0.358 0.000 1.137 310 I CB 1.745 39.961 38.000 0.361 0.000 1.310 310 I HN 0.070 nan 8.210 nan 0.000 0.445 311 R N 4.966 125.505 120.500 0.065 0.000 2.575 311 R HA 0.741 5.080 4.340 -0.000 0.000 0.293 311 R C -1.970 174.200 176.300 -0.217 0.000 0.983 311 R CA -0.497 55.556 56.100 -0.078 0.000 0.887 311 R CB 2.130 32.380 30.300 -0.083 0.000 1.184 311 R HN 0.446 nan 8.270 nan 0.000 0.445 312 V N 5.565 125.411 119.914 -0.114 0.000 2.628 312 V HA 0.555 4.675 4.120 -0.000 0.000 0.306 312 V C -0.585 175.474 176.094 -0.059 0.000 1.045 312 V CA -0.831 61.417 62.300 -0.086 0.000 0.905 312 V CB 1.928 33.729 31.823 -0.037 0.000 0.997 312 V HN 0.632 nan 8.190 nan 0.000 0.436 313 I N 3.997 124.554 120.570 -0.022 0.000 2.447 313 I HA 0.491 4.661 4.170 -0.000 0.000 0.287 313 I C -0.424 175.727 176.117 0.056 0.000 1.023 313 I CA -0.327 60.988 61.300 0.025 0.000 1.083 313 I CB 2.072 40.100 38.000 0.047 0.000 1.245 313 I HN 0.310 nan 8.210 nan 0.000 0.434 314 V N 6.138 126.091 119.914 0.065 0.000 2.435 314 V HA 0.539 4.659 4.120 -0.000 0.000 0.290 314 V C 0.003 176.175 176.094 0.129 0.000 1.030 314 V CA -0.868 61.480 62.300 0.079 0.000 0.881 314 V CB 1.413 33.278 31.823 0.069 0.000 0.983 314 V HN 0.576 nan 8.190 nan 0.000 0.445 315 K N 2.680 123.088 120.400 0.013 0.000 2.316 315 K HA 0.871 5.191 4.320 -0.000 0.000 0.251 315 K C 0.062 176.434 176.600 -0.381 0.000 0.934 315 K CA -0.494 55.702 56.287 -0.152 0.000 0.802 315 K CB 2.542 35.000 32.500 -0.069 0.000 1.171 315 K HN 1.002 nan 8.250 nan 0.000 0.426 316 G N 1.121 109.376 108.800 -0.909 0.000 2.323 316 G HA2 0.303 4.263 3.960 -0.000 0.000 0.291 316 G HA3 0.303 4.263 3.960 -0.000 0.000 0.291 316 G C -2.275 171.971 174.900 -1.090 0.000 1.278 316 G CA -0.827 43.787 45.100 -0.811 0.000 0.860 316 G HN 0.571 nan 8.290 nan 0.000 0.504 317 Y N -1.561 118.491 120.300 -0.414 0.000 2.534 317 Y HA 0.837 5.387 4.550 -0.000 0.000 0.345 317 Y C -0.621 175.501 175.900 0.369 0.000 1.031 317 Y CA -1.266 56.823 58.100 -0.018 0.000 1.022 317 Y CB 1.898 40.339 38.460 -0.032 0.000 1.292 317 Y HN 0.661 nan 8.280 nan 0.000 0.459 318 Q N 2.605 122.707 119.800 0.504 0.000 2.307 318 Q HA 0.309 4.649 4.340 -0.000 0.000 0.262 318 Q C -0.969 175.303 176.000 0.454 0.000 0.961 318 Q CA -0.646 55.398 55.803 0.401 0.000 0.882 318 Q CB 1.332 30.251 28.738 0.301 0.000 1.264 318 Q HN 0.849 nan 8.270 nan 0.000 0.446 319 E N 1.349 121.860 120.200 0.519 0.000 2.413 319 E HA 0.236 4.586 4.350 -0.000 0.000 0.263 319 E C -0.954 175.976 176.600 0.550 0.000 1.015 319 E CA 0.070 56.860 56.400 0.650 0.000 0.916 319 E CB 0.797 30.979 29.700 0.803 0.000 0.947 319 E HN 0.559 nan 8.360 nan 0.000 0.440 320 A N 3.797 126.878 122.820 0.435 0.000 2.310 320 A HA 0.398 4.718 4.320 -0.000 0.000 0.304 320 A C -1.684 176.084 177.584 0.305 0.000 1.231 320 A CA -0.640 51.592 52.037 0.326 0.000 0.799 320 A CB 0.336 19.422 19.000 0.144 0.000 1.162 320 A HN 0.517 nan 8.150 nan 0.000 0.486 321 W N 2.191 123.665 121.300 0.289 0.000 2.573 321 W HA 0.621 5.281 4.660 -0.000 0.000 0.326 321 W C 0.393 177.177 176.519 0.442 0.000 1.049 321 W CA -0.356 57.205 57.345 0.360 0.000 1.220 321 W CB 1.843 31.558 29.460 0.426 0.000 1.373 321 W HN 0.757 nan 8.180 nan 0.000 0.507 322 K N -0.402 120.301 120.400 0.505 0.000 2.352 322 K HA 0.839 5.159 4.320 -0.000 0.000 0.240 322 K C -0.261 176.404 176.600 0.109 0.000 1.017 322 K CA -0.901 55.583 56.287 0.328 0.000 0.851 322 K CB 1.310 33.890 32.500 0.134 0.000 1.261 322 K HN 0.291 nan 8.250 nan 0.000 0.451 323 T N -1.104 113.285 114.554 -0.275 0.000 2.856 323 T HA 0.159 4.509 4.350 -0.000 0.000 0.292 323 T C -0.571 174.011 174.700 -0.197 0.000 0.980 323 T CA -0.696 61.116 62.100 -0.480 0.000 1.091 323 T CB 0.890 69.326 68.868 -0.720 0.000 0.936 323 T HN 0.626 nan 8.240 nan 0.000 0.503 324 D N 1.747 122.071 120.400 -0.128 0.000 2.359 324 D HA 0.298 4.938 4.640 -0.000 0.000 0.230 324 D C 1.333 177.608 176.300 -0.042 0.000 1.118 324 D CA -0.565 53.404 54.000 -0.051 0.000 0.844 324 D CB 0.964 41.766 40.800 0.004 0.000 1.059 324 D HN 0.503 nan 8.370 nan 0.000 0.493 325 S N 1.878 117.551 115.700 -0.044 0.000 2.400 325 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 325 S C 1.961 176.569 174.600 0.013 0.000 1.025 325 S CA 0.808 58.992 58.200 -0.026 0.000 0.993 325 S CB -0.332 62.851 63.200 -0.029 0.000 0.808 325 S HN 0.442 nan 8.310 nan 0.000 0.478 326 S N 1.417 117.126 115.700 0.015 0.000 2.390 326 S HA -0.106 4.364 4.470 -0.000 0.000 0.234 326 S C 0.974 175.605 174.600 0.051 0.000 1.063 326 S CA 1.264 59.479 58.200 0.026 0.000 1.108 326 S CB -0.726 62.486 63.200 0.019 0.000 0.975 326 S HN 0.446 nan 8.310 nan 0.000 0.442 327 V N 1.937 121.904 119.914 0.089 0.000 2.555 327 V HA 0.185 4.305 4.120 -0.000 0.000 0.286 327 V C 0.613 176.834 176.094 0.211 0.000 1.044 327 V CA 0.079 62.457 62.300 0.131 0.000 1.026 327 V CB 1.492 33.434 31.823 0.198 0.000 0.981 327 V HN 0.319 nan 8.190 nan 0.000 0.480 328 S N 2.996 118.776 115.700 0.133 0.000 2.603 328 S HA 0.208 4.678 4.470 -0.000 0.000 0.232 328 S C 0.293 174.954 174.600 0.102 0.000 1.016 328 S CA -0.484 57.828 58.200 0.187 0.000 0.976 328 S CB -0.076 63.179 63.200 0.091 0.000 0.921 328 S HN 0.949 nan 8.310 nan 0.000 0.516 329 N N 0.593 119.136 118.700 -0.262 0.000 2.431 329 N HA 0.158 4.898 4.740 -0.000 0.000 0.275 329 N C 0.140 174.950 175.510 -1.168 0.000 1.091 329 N CA -0.548 52.087 53.050 -0.692 0.000 0.922 329 N CB 1.427 39.728 38.487 -0.310 0.000 1.666 329 N HN -0.081 nan 8.380 nan 0.000 0.484 330 Q N 1.203 119.870 119.800 -1.888 0.000 2.167 330 Q HA -0.282 4.058 4.340 -0.000 0.000 0.218 330 Q C 0.805 176.490 176.000 -0.525 0.000 1.033 330 Q CA 3.138 58.135 55.803 -1.343 0.000 0.918 330 Q CB -0.248 27.970 28.738 -0.867 0.000 1.019 330 Q HN 0.736 nan 8.270 nan 0.000 0.417 331 S N -0.663 114.811 115.700 -0.376 0.000 2.603 331 S HA 0.001 4.471 4.470 -0.000 0.000 0.229 331 S C 1.003 175.519 174.600 -0.140 0.000 0.972 331 S CA 0.764 58.850 58.200 -0.190 0.000 0.935 331 S CB 0.256 63.370 63.200 -0.144 0.000 0.769 331 S HN 0.282 nan 8.310 nan 0.000 0.536 332 S N -0.098 115.500 115.700 -0.170 0.000 2.650 332 S HA 0.200 4.670 4.470 -0.000 0.000 0.240 332 S C 0.148 174.730 174.600 -0.030 0.000 1.007 332 S CA -0.488 57.661 58.200 -0.085 0.000 0.984 332 S CB 0.230 63.385 63.200 -0.075 0.000 0.910 332 S HN 0.534 nan 8.310 nan 0.000 0.509 333 c N 4.741 123.329 118.600 -0.021 0.000 2.246 333 c HA 0.499 5.069 4.570 -0.000 0.000 0.329 333 c C -2.395 171.740 174.090 0.075 0.000 1.221 333 c CA -2.321 54.069 56.329 0.103 0.000 1.697 333 c CB -0.629 42.050 42.510 0.282 0.000 2.312 333 c HN 0.260 nan 8.230 nan 0.000 0.509 334 P HA -0.056 nan 4.420 nan 0.000 0.269 334 P C 0.799 178.118 177.300 0.031 0.000 1.185 334 P CA 0.596 63.715 63.100 0.033 0.000 0.769 334 P CB 0.555 32.270 31.700 0.025 0.000 0.809 335 S N 0.670 116.381 115.700 0.018 0.000 2.447 335 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 335 S C 1.202 175.802 174.600 0.000 0.000 1.006 335 S CA 1.347 59.559 58.200 0.019 0.000 0.957 335 S CB -0.696 62.516 63.200 0.020 0.000 0.773 335 S HN 0.592 nan 8.310 nan 0.000 0.507 336 D N 1.244 121.638 120.400 -0.010 0.000 2.348 336 D HA 0.211 4.851 4.640 -0.000 0.000 0.211 336 D C 1.104 177.361 176.300 -0.072 0.000 0.998 336 D CA 0.465 54.451 54.000 -0.024 0.000 0.873 336 D CB -0.845 39.954 40.800 -0.001 0.000 0.925 336 D HN 0.454 nan 8.370 nan 0.000 0.524 337 G N -0.930 107.839 108.800 -0.051 0.000 2.535 337 G HA2 0.359 4.319 3.960 -0.000 0.000 0.282 337 G HA3 0.359 4.319 3.960 -0.000 0.000 0.282 337 G C -0.517 174.201 174.900 -0.304 0.000 1.350 337 G CA -0.509 44.592 45.100 0.000 0.000 1.039 337 G HN 0.203 nan 8.290 nan 0.000 0.509 338 H N -1.652 117.538 119.070 0.201 0.000 2.806 338 H HA 0.202 4.758 4.556 -0.000 0.000 0.367 338 H C -1.322 174.260 175.328 0.424 0.000 1.136 338 H CA -0.767 55.370 56.048 0.149 0.000 1.178 338 H CB 1.980 31.556 29.762 -0.310 0.000 1.718 338 H HN 0.601 nan 8.280 nan 0.000 0.540 339 W N 4.974 126.499 121.300 0.375 0.000 2.342 339 W HA 0.288 4.948 4.660 -0.000 0.000 0.310 339 W C -1.640 175.176 176.519 0.495 0.000 1.128 339 W CA -0.362 57.200 57.345 0.361 0.000 1.322 339 W CB 0.479 30.072 29.460 0.223 0.000 1.251 339 W HN 0.517 nan 8.180 nan 0.000 0.439 340 Y N 5.357 125.675 120.300 0.030 0.000 2.482 340 Y HA 0.106 4.655 4.550 -0.000 0.000 0.334 340 Y C 0.288 176.249 175.900 0.100 0.000 1.091 340 Y CA -0.781 57.393 58.100 0.123 0.000 1.027 340 Y CB 0.959 39.571 38.460 0.253 0.000 1.306 340 Y HN 0.524 nan 8.280 nan 0.000 0.446 341 E N 4.276 124.037 120.200 -0.731 0.000 2.440 341 E HA -0.269 4.081 4.350 -0.000 0.000 0.246 341 E C -0.518 175.871 176.600 -0.351 0.000 1.165 341 E CA 1.736 57.829 56.400 -0.511 0.000 0.726 341 E CB -1.145 28.303 29.700 -0.419 0.000 1.271 341 E HN 0.906 nan 8.360 nan 0.000 0.397 342 D N -3.298 116.793 120.400 -0.516 0.000 2.870 342 D HA -0.219 4.421 4.640 -0.000 0.000 0.228 342 D C 0.141 175.925 176.300 -0.861 0.000 1.147 342 D CA 1.353 55.014 54.000 -0.564 0.000 0.757 342 D CB -1.350 39.370 40.800 -0.133 0.000 1.091 342 D HN 0.501 nan 8.370 nan 0.000 0.429 343 A N -0.594 121.510 122.820 -1.194 0.000 2.566 343 A HA 0.624 4.944 4.320 -0.000 0.000 0.292 343 A C -0.579 176.470 177.584 -0.892 0.000 1.112 343 A CA -0.316 51.142 52.037 -0.965 0.000 0.707 343 A CB 2.337 20.961 19.000 -0.626 0.000 1.302 343 A HN 0.400 nan 8.150 nan 0.000 0.409 344 c N 1.192 119.624 118.600 -0.280 0.000 2.246 344 c HA 0.674 5.244 4.570 -0.000 0.000 0.329 344 c C -0.903 173.185 174.090 -0.003 0.000 1.221 344 c CA -0.611 55.821 56.329 0.171 0.000 1.697 344 c CB -1.779 40.946 42.510 0.358 0.000 2.312 344 c HN 0.548 nan 8.230 nan 0.000 0.509 345 W N 4.759 126.167 121.300 0.180 0.000 2.417 345 W HA 0.618 5.278 4.660 -0.000 0.000 0.317 345 W C -0.219 176.489 176.519 0.316 0.000 1.121 345 W CA -0.431 57.052 57.345 0.231 0.000 1.208 345 W CB 1.187 30.749 29.460 0.169 0.000 1.253 345 W HN 0.377 nan 8.180 nan 0.000 0.533 346 V N 2.591 122.807 119.914 0.503 0.000 2.735 346 V HA 0.117 4.236 4.120 -0.000 0.000 0.310 346 V C -0.629 175.335 176.094 -0.216 0.000 1.061 346 V CA -1.215 61.183 62.300 0.162 0.000 0.913 346 V CB 1.677 33.517 31.823 0.027 0.000 1.005 346 V HN 0.402 nan 8.190 nan 0.000 0.428 347 H N 2.907 121.243 119.070 -1.222 0.000 3.082 347 H HA 0.130 4.686 4.556 -0.000 0.000 0.275 347 H C 0.581 175.522 175.328 -0.645 0.000 1.032 347 H CA 0.494 55.552 56.048 -1.650 0.000 1.477 347 H CB 0.590 29.337 29.762 -1.692 0.000 1.520 347 H HN 0.756 nan 8.280 nan 0.000 0.521 348 D N 3.641 123.630 120.400 -0.685 0.000 2.232 348 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 348 D C 0.109 176.110 176.300 -0.498 0.000 0.982 348 D CA 1.080 54.831 54.000 -0.414 0.000 0.892 348 D CB 0.406 41.101 40.800 -0.175 0.000 1.040 348 D HN 0.728 nan 8.370 nan 0.000 0.463 349 K N -1.348 118.742 120.400 -0.516 0.000 2.428 349 K HA 0.482 4.802 4.320 -0.000 0.000 0.279 349 K C -1.624 174.844 176.600 -0.220 0.000 1.041 349 K CA -0.879 55.194 56.287 -0.357 0.000 0.887 349 K CB 1.160 33.568 32.500 -0.152 0.000 1.535 349 K HN -0.255 nan 8.250 nan 0.000 0.417 350 D N 1.258 121.630 120.400 -0.048 0.000 2.549 350 D HA 0.367 5.007 4.640 -0.000 0.000 0.251 350 D C -0.745 175.631 176.300 0.126 0.000 1.153 350 D CA -0.379 53.698 54.000 0.128 0.000 0.861 350 D CB 1.449 42.271 40.800 0.037 0.000 1.207 350 D HN 0.430 nan 8.370 nan 0.000 0.543 351 I N 1.832 122.531 120.570 0.216 0.000 2.281 351 I HA 0.094 4.264 4.170 -0.000 0.000 0.293 351 I C 0.228 176.508 176.117 0.272 0.000 1.085 351 I CA -0.673 60.747 61.300 0.200 0.000 1.257 351 I CB 0.208 38.323 38.000 0.192 0.000 1.430 351 I HN -0.010 nan 8.210 nan 0.000 0.489 352 D N 6.969 127.466 120.400 0.161 0.000 2.533 352 D HA 0.163 4.803 4.640 -0.000 0.000 0.236 352 D C -0.289 176.090 176.300 0.133 0.000 1.137 352 D CA 0.840 54.889 54.000 0.081 0.000 0.867 352 D CB 0.429 41.236 40.800 0.012 0.000 1.170 352 D HN 0.358 nan 8.370 nan 0.000 0.474 353 F N -1.421 118.588 119.950 0.098 0.000 2.640 353 F HA 0.734 5.261 4.527 -0.000 0.000 0.324 353 F C -0.536 175.292 175.800 0.045 0.000 1.077 353 F CA -1.053 56.982 58.000 0.059 0.000 0.965 353 F CB 1.475 40.501 39.000 0.045 0.000 1.351 353 F HN -0.030 nan 8.300 nan 0.000 0.487 354 T N 2.959 117.711 114.554 0.330 0.000 3.186 354 T HA 0.531 4.881 4.350 -0.000 0.000 0.320 354 T C -1.005 173.827 174.700 0.220 0.000 0.955 354 T CA -0.404 61.830 62.100 0.223 0.000 1.030 354 T CB 0.724 69.654 68.868 0.104 0.000 1.013 354 T HN 0.611 nan 8.240 nan 0.000 0.454 355 L N 3.115 124.477 121.223 0.231 0.000 2.325 355 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 355 L C 0.205 177.107 176.870 0.052 0.000 1.023 355 L CA -0.926 53.972 54.840 0.097 0.000 0.811 355 L CB 1.513 43.587 42.059 0.025 0.000 1.249 355 L HN 0.302 nan 8.230 nan 0.000 0.431 356 K N 1.713 122.126 120.400 0.021 0.000 2.328 356 K HA 0.907 5.227 4.320 -0.000 0.000 0.246 356 K C -1.115 175.472 176.600 -0.021 0.000 0.955 356 K CA -0.770 55.521 56.287 0.007 0.000 0.817 356 K CB 2.535 35.050 32.500 0.025 0.000 1.208 356 K HN 0.668 nan 8.250 nan 0.000 0.432 357 A N 1.557 124.360 122.820 -0.029 0.000 2.520 357 A HA 0.515 4.835 4.320 -0.000 0.000 0.298 357 A C -1.568 176.006 177.584 -0.016 0.000 1.051 357 A CA -0.563 51.449 52.037 -0.042 0.000 0.690 357 A CB 1.659 20.612 19.000 -0.079 0.000 1.281 357 A HN 0.724 nan 8.150 nan 0.000 0.402 358 E N 0.828 121.027 120.200 -0.002 0.000 2.290 358 E HA 0.509 4.859 4.350 -0.000 0.000 0.274 358 E C -0.042 176.581 176.600 0.038 0.000 0.889 358 E CA -0.435 55.987 56.400 0.036 0.000 0.760 358 E CB 1.923 31.657 29.700 0.058 0.000 1.206 358 E HN 0.892 nan 8.360 nan 0.000 0.419 359 T N 0.184 114.783 114.554 0.076 0.000 2.701 359 T HA 0.288 4.638 4.350 -0.000 0.000 0.303 359 T C 0.251 174.967 174.700 0.027 0.000 1.030 359 T CA -0.336 61.807 62.100 0.071 0.000 1.010 359 T CB 0.895 69.858 68.868 0.158 0.000 1.007 359 T HN 0.447 nan 8.240 nan 0.000 0.532 360 T N -1.942 112.592 114.554 -0.033 0.000 3.050 360 T HA 0.512 4.862 4.350 -0.000 0.000 0.310 360 T C -0.238 174.336 174.700 -0.211 0.000 0.978 360 T CA -0.655 61.401 62.100 -0.073 0.000 1.013 360 T CB 0.552 69.381 68.868 -0.065 0.000 1.000 360 T HN 1.003 nan 8.240 nan 0.000 0.447 361 T N 0.989 115.366 114.554 -0.296 0.000 4.141 361 T HA -0.208 4.142 4.350 -0.000 0.000 0.352 361 T C 1.550 175.794 174.700 -0.760 0.000 0.756 361 T CA 0.565 62.169 62.100 -0.828 0.000 1.958 361 T CB -1.990 66.348 68.868 -0.883 0.000 1.848 361 T HN 1.267 nan 8.240 nan 0.000 0.872 362 A N 1.418 123.953 122.820 -0.475 0.000 1.940 362 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 362 A C 2.087 179.411 177.584 -0.434 0.000 1.176 362 A CA 1.745 53.570 52.037 -0.353 0.000 0.631 362 A CB -0.747 18.164 19.000 -0.148 0.000 0.814 362 A HN 1.014 nan 8.150 nan 0.000 0.446 363 W N -0.245 120.672 121.300 -0.638 0.000 2.468 363 W HA 0.028 4.688 4.660 -0.000 0.000 0.262 363 W C 1.485 177.918 176.519 -0.142 0.000 1.241 363 W CA 0.570 57.700 57.345 -0.358 0.000 1.232 363 W CB -1.351 27.999 29.460 -0.183 0.000 1.124 363 W HN 0.319 nan 8.180 nan 0.000 0.597 364 G N 0.713 109.034 108.800 -0.798 0.000 2.535 364 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 364 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 364 G C 1.258 175.833 174.900 -0.542 0.000 1.122 364 G CA 0.740 45.384 45.100 -0.760 0.000 0.769 364 G HN 0.470 nan 8.290 nan 0.000 0.549 365 H N -0.893 117.985 119.070 -0.320 0.000 2.553 365 H HA 0.191 4.747 4.556 -0.000 0.000 0.265 365 H C 0.436 175.692 175.328 -0.120 0.000 0.964 365 H CA -0.089 55.825 56.048 -0.224 0.000 1.156 365 H CB 0.647 30.260 29.762 -0.248 0.000 1.411 365 H HN 0.106 nan 8.280 nan 0.000 0.558 366 V N 1.700 121.627 119.914 0.023 0.000 2.607 366 V HA 0.140 4.260 4.120 -0.000 0.000 0.289 366 V C 0.709 176.755 176.094 -0.081 0.000 1.053 366 V CA -0.117 62.173 62.300 -0.018 0.000 0.996 366 V CB 1.862 33.708 31.823 0.037 0.000 0.995 366 V HN 0.164 nan 8.190 nan 0.000 0.476 367 T N 2.565 117.018 114.554 -0.169 0.000 2.841 367 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 367 T C 0.745 175.175 174.700 -0.451 0.000 1.000 367 T CA 0.207 62.180 62.100 -0.211 0.000 0.977 367 T CB 1.498 70.290 68.868 -0.126 0.000 0.979 367 T HN 0.861 nan 8.240 nan 0.000 0.446 368 G N 1.754 110.351 108.800 -0.338 0.000 3.159 368 G HA2 0.146 4.106 3.960 -0.000 0.000 0.232 368 G HA3 0.146 4.106 3.960 -0.000 0.000 0.232 368 G C 0.670 175.447 174.900 -0.204 0.000 1.116 368 G CA 0.002 44.867 45.100 -0.392 0.000 0.767 368 G HN 0.729 nan 8.290 nan 0.000 0.547 369 T N 1.174 115.666 114.554 -0.103 0.000 2.840 369 T HA 0.034 4.384 4.350 -0.000 0.000 0.276 369 T C 1.580 176.382 174.700 0.171 0.000 0.912 369 T CA -0.160 61.962 62.100 0.036 0.000 1.116 369 T CB -0.215 68.672 68.868 0.032 0.000 0.895 369 T HN 0.268 nan 8.240 nan 0.000 0.570 370 N N 4.235 123.077 118.700 0.237 0.000 2.503 370 N HA -0.135 4.605 4.740 -0.000 0.000 0.189 370 N C 1.086 176.729 175.510 0.221 0.000 1.048 370 N CA 1.457 54.712 53.050 0.341 0.000 0.905 370 N CB -0.056 38.599 38.487 0.280 0.000 0.951 370 N HN 0.615 nan 8.380 nan 0.000 0.446 371 D N -0.575 119.913 120.400 0.147 0.000 2.149 371 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 371 D C 1.958 178.313 176.300 0.093 0.000 0.990 371 D CA 0.814 54.872 54.000 0.096 0.000 0.839 371 D CB -0.410 40.429 40.800 0.065 0.000 0.948 371 D HN 0.118 nan 8.370 nan 0.000 0.460 372 V N 1.060 121.043 119.914 0.115 0.000 2.370 372 V HA -0.241 3.879 4.120 -0.000 0.000 0.252 372 V C 1.497 177.625 176.094 0.056 0.000 1.068 372 V CA 1.599 63.952 62.300 0.089 0.000 1.061 372 V CB -0.773 31.130 31.823 0.133 0.000 0.656 372 V HN 0.260 nan 8.190 nan 0.000 0.455 373 A N 0.022 122.886 122.820 0.074 0.000 3.015 373 A HA 0.500 4.820 4.320 -0.000 0.000 0.293 373 A C 0.296 177.951 177.584 0.118 0.000 1.572 373 A CA 0.133 52.195 52.037 0.041 0.000 1.274 373 A CB -0.368 18.643 19.000 0.018 0.000 1.156 373 A HN 0.343 nan 8.150 nan 0.000 0.562 374 T N 2.565 117.161 114.554 0.070 0.000 2.848 374 T HA 0.566 4.916 4.350 -0.000 0.000 0.285 374 T C 0.037 174.768 174.700 0.052 0.000 0.995 374 T CA -0.263 61.877 62.100 0.067 0.000 0.970 374 T CB 1.042 69.935 68.868 0.042 0.000 0.976 374 T HN 0.577 nan 8.240 nan 0.000 0.441 375 I N -0.091 120.514 120.570 0.058 0.000 2.676 375 I HA 0.614 4.784 4.170 -0.000 0.000 0.309 375 I C 0.629 176.758 176.117 0.019 0.000 0.990 375 I CA -0.820 60.504 61.300 0.041 0.000 1.168 375 I CB 1.035 39.069 38.000 0.057 0.000 1.343 375 I HN 0.340 nan 8.210 nan 0.000 0.482 376 D N 3.896 124.301 120.400 0.010 0.000 2.119 376 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 376 D C 1.844 178.134 176.300 -0.017 0.000 0.987 376 D CA 2.111 56.108 54.000 -0.004 0.000 0.858 376 D CB -0.494 40.304 40.800 -0.004 0.000 1.008 376 D HN 0.874 nan 8.370 nan 0.000 0.450 377 G N 0.153 108.940 108.800 -0.021 0.000 3.375 377 G HA2 0.343 4.303 3.960 -0.000 0.000 0.247 377 G HA3 0.343 4.303 3.960 -0.000 0.000 0.247 377 G C 0.707 175.570 174.900 -0.061 0.000 1.343 377 G CA 0.269 45.343 45.100 -0.042 0.000 1.368 377 G HN 0.303 nan 8.290 nan 0.000 0.549 381 G N 2.112 110.972 108.800 0.100 0.000 2.578 381 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.284 381 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.284 381 G C -0.227 174.780 174.900 0.178 0.000 1.283 381 G CA 0.219 45.347 45.100 0.046 0.000 0.944 381 G HN 1.233 nan 8.290 nan 0.000 0.558 382 S N -1.261 114.530 115.700 0.151 0.000 2.537 382 S HA 0.675 5.145 4.470 -0.000 0.000 0.301 382 S C 0.593 175.295 174.600 0.170 0.000 1.092 382 S CA -0.577 57.763 58.200 0.233 0.000 1.048 382 S CB 0.863 64.198 63.200 0.226 0.000 1.053 382 S HN 0.780 nan 8.310 nan 0.000 0.501 383 L N 3.784 125.044 121.223 0.062 0.000 2.503 383 L HA 0.216 4.556 4.340 -0.000 0.000 0.287 383 L C -1.957 174.924 176.870 0.019 0.000 1.252 383 L CA -1.368 53.449 54.840 -0.038 0.000 0.835 383 L CB -0.054 41.772 42.059 -0.389 0.000 1.099 383 L HN 0.528 nan 8.230 nan 0.000 0.516 384 P HA 0.021 nan 4.420 nan 0.000 0.272 384 P C 0.944 178.284 177.300 0.067 0.000 1.223 384 P CA -0.301 62.727 63.100 -0.121 0.000 0.784 384 P CB 0.439 32.050 31.700 -0.149 0.000 0.923 385 I N 0.415 120.959 120.570 -0.044 0.000 2.248 385 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 385 I C 1.984 178.108 176.117 0.012 0.000 1.107 385 I CA 1.660 62.949 61.300 -0.017 0.000 1.373 385 I CB -0.788 37.166 38.000 -0.076 0.000 1.055 385 I HN 0.334 nan 8.210 nan 0.000 0.418 386 K N 1.520 121.912 120.400 -0.014 0.000 2.148 386 K HA -0.273 4.047 4.320 -0.000 0.000 0.213 386 K C 1.861 178.384 176.600 -0.128 0.000 1.050 386 K CA 2.520 58.747 56.287 -0.100 0.000 0.932 386 K CB -0.570 31.820 32.500 -0.184 0.000 0.717 386 K HN 0.481 nan 8.250 nan 0.000 0.462 387 F N 0.655 120.574 119.950 -0.052 0.000 2.604 387 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 387 F C 1.957 177.719 175.800 -0.063 0.000 1.131 387 F CA 0.050 58.020 58.000 -0.050 0.000 1.457 387 F CB -0.134 38.841 39.000 -0.041 0.000 1.095 387 F HN 0.060 nan 8.300 nan 0.000 0.574 388 L N 0.065 121.337 121.223 0.083 0.000 2.263 388 L HA -0.226 4.114 4.340 -0.000 0.000 0.216 388 L C 1.968 178.834 176.870 -0.007 0.000 1.111 388 L CA 1.855 56.706 54.840 0.018 0.000 0.773 388 L CB -0.731 41.326 42.059 -0.003 0.000 0.906 388 L HN 0.259 nan 8.230 nan 0.000 0.439 389 Q N -2.126 117.659 119.800 -0.025 0.000 2.388 389 Q HA -0.003 4.337 4.340 -0.000 0.000 0.204 389 Q C 2.192 178.163 176.000 -0.049 0.000 0.946 389 Q CA 1.078 56.854 55.803 -0.044 0.000 0.880 389 Q CB -0.128 28.574 28.738 -0.060 0.000 0.997 389 Q HN 0.599 nan 8.270 nan 0.000 0.552 390 S N 1.720 117.375 115.700 -0.074 0.000 2.359 390 S HA -0.084 4.385 4.470 -0.000 0.000 0.224 390 S C 1.670 176.262 174.600 -0.013 0.000 1.035 390 S CA 0.947 59.109 58.200 -0.062 0.000 1.018 390 S CB -0.446 62.683 63.200 -0.118 0.000 0.876 390 S HN 0.245 nan 8.310 nan 0.000 0.448 391 L N 2.198 123.437 121.223 0.028 0.000 2.888 391 L HA 0.343 4.683 4.340 -0.000 0.000 0.237 391 L C 0.046 176.890 176.870 -0.042 0.000 1.288 391 L CA -0.325 54.517 54.840 0.004 0.000 1.110 391 L CB -0.752 41.326 42.059 0.032 0.000 1.441 391 L HN 0.239 nan 8.230 nan 0.000 0.474 392 D N 0.513 120.889 120.400 -0.041 0.000 2.350 392 D HA 0.162 4.802 4.640 -0.000 0.000 0.249 392 D C 1.153 177.415 176.300 -0.063 0.000 1.119 392 D CA -0.211 53.759 54.000 -0.050 0.000 0.886 392 D CB 0.775 41.552 40.800 -0.038 0.000 1.195 392 D HN 0.125 nan 8.370 nan 0.000 0.437 393 L N 1.630 122.808 121.223 -0.075 0.000 4.107 393 L HA -0.307 4.033 4.340 -0.000 0.000 0.437 393 L C 0.158 176.971 176.870 -0.096 0.000 1.128 393 L CA 0.749 55.540 54.840 -0.082 0.000 0.980 393 L CB -2.055 39.970 42.059 -0.057 0.000 1.878 393 L HN 0.450 nan 8.230 nan 0.000 1.047 394 S N -0.615 115.016 115.700 -0.114 0.000 2.513 394 S HA 0.543 5.013 4.470 -0.000 0.000 0.276 394 S C 0.952 175.421 174.600 -0.219 0.000 1.254 394 S CA -0.048 58.071 58.200 -0.134 0.000 1.053 394 S CB 1.752 64.886 63.200 -0.110 0.000 0.958 394 S HN 0.283 nan 8.310 nan 0.000 0.491 395 G N 3.423 112.084 108.800 -0.232 0.000 3.541 395 G HA2 0.211 4.170 3.960 -0.000 0.000 0.253 395 G HA3 0.211 4.170 3.960 -0.000 0.000 0.253 395 G C 0.047 174.653 174.900 -0.491 0.000 1.017 395 G CA -0.631 44.243 45.100 -0.377 0.000 1.832 395 G HN 0.528 nan 8.290 nan 0.000 0.649 396 K N 0.584 120.718 120.400 -0.444 0.000 2.276 396 K HA 0.250 4.570 4.320 -0.000 0.000 0.283 396 K C -0.743 175.566 176.600 -0.484 0.000 1.044 396 K CA -0.305 55.779 56.287 -0.338 0.000 0.944 396 K CB 1.395 33.779 32.500 -0.193 0.000 1.012 396 K HN 0.386 nan 8.250 nan 0.000 0.472 397 W N 1.358 122.599 121.300 -0.099 0.000 2.639 397 W HA 0.536 5.196 4.660 -0.000 0.000 0.347 397 W C -0.154 176.316 176.519 -0.081 0.000 1.067 397 W CA -0.892 56.403 57.345 -0.083 0.000 1.218 397 W CB 1.419 30.833 29.460 -0.075 0.000 1.393 397 W HN 0.147 nan 8.180 nan 0.000 0.557 398 V N 3.619 123.648 119.914 0.192 0.000 2.876 398 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 398 V C -0.836 175.288 176.094 0.050 0.000 1.085 398 V CA -1.234 61.085 62.300 0.032 0.000 0.945 398 V CB 1.852 33.594 31.823 -0.134 0.000 1.017 398 V HN 0.488 nan 8.190 nan 0.000 0.428 399 L N 5.149 126.364 121.223 -0.014 0.000 2.371 399 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 399 L C -1.102 175.729 176.870 -0.064 0.000 1.124 399 L CA -0.105 54.754 54.840 0.031 0.000 0.816 399 L CB 0.924 42.998 42.059 0.025 0.000 1.129 399 L HN 0.635 nan 8.230 nan 0.000 0.448 400 Y N 1.468 121.803 120.300 0.059 0.000 2.420 400 Y HA 0.235 4.785 4.550 -0.000 0.000 0.334 400 Y C 0.334 176.258 175.900 0.040 0.000 1.094 400 Y CA -0.666 57.462 58.100 0.048 0.000 1.126 400 Y CB 1.416 39.918 38.460 0.070 0.000 1.217 400 Y HN 0.462 nan 8.280 nan 0.000 0.462 401 Q N 1.991 121.881 119.800 0.149 0.000 2.421 401 Q HA 0.137 4.477 4.340 -0.000 0.000 0.255 401 Q C -0.972 175.065 176.000 0.062 0.000 1.013 401 Q CA 0.126 55.982 55.803 0.088 0.000 0.895 401 Q CB 0.673 29.433 28.738 0.038 0.000 1.271 401 Q HN 0.701 nan 8.270 nan 0.000 0.460 402 N N 0.425 119.081 118.700 -0.072 0.000 2.240 402 N HA 0.220 4.960 4.740 -0.000 0.000 0.302 402 N C -1.116 174.110 175.510 -0.473 0.000 1.106 402 N CA -0.642 52.220 53.050 -0.314 0.000 0.778 402 N CB 2.051 40.190 38.487 -0.579 0.000 1.431 402 N HN 0.249 nan 8.380 nan 0.000 0.479 403 K N 2.551 122.706 120.400 -0.408 0.000 2.234 403 K HA 0.291 4.611 4.320 -0.000 0.000 0.277 403 K C -1.389 175.115 176.600 -0.159 0.000 1.038 403 K CA -0.263 55.842 56.287 -0.304 0.000 0.888 403 K CB 0.439 32.655 32.500 -0.473 0.000 1.091 403 K HN 0.537 nan 8.250 nan 0.000 0.467 404 Y N 1.299 121.749 120.300 0.250 0.000 2.446 404 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 404 Y C 0.066 176.250 175.900 0.473 0.000 1.055 404 Y CA -0.863 57.414 58.100 0.294 0.000 1.101 404 Y CB 2.379 40.822 38.460 -0.029 0.000 1.221 404 Y HN 0.659 nan 8.280 nan 0.000 0.460 405 A N 1.507 124.638 122.820 0.519 0.000 2.486 405 A HA 0.848 5.168 4.320 -0.000 0.000 0.300 405 A C 0.025 177.524 177.584 -0.142 0.000 1.048 405 A CA -0.042 52.192 52.037 0.328 0.000 0.696 405 A CB 1.219 20.364 19.000 0.242 0.000 1.278 405 A HN 1.413 nan 8.150 nan 0.000 0.405 406 G N 0.098 108.666 108.800 -0.388 0.000 2.464 406 G HA2 0.392 4.352 3.960 -0.000 0.000 0.216 406 G HA3 0.392 4.352 3.960 -0.000 0.000 0.216 406 G C 0.590 175.181 174.900 -0.515 0.000 1.186 406 G CA 0.126 44.540 45.100 -1.143 0.000 1.010 406 G HN 2.255 nan 8.290 nan 0.000 0.585 407 A N -0.268 122.166 122.820 -0.643 0.000 2.916 407 A HA 0.560 4.880 4.320 -0.000 0.000 0.254 407 A C 1.830 179.102 177.584 -0.520 0.000 1.544 407 A CA 1.009 52.789 52.037 -0.428 0.000 1.224 407 A CB -0.332 18.467 19.000 -0.335 0.000 1.012 407 A HN 1.618 nan 8.150 nan 0.000 0.636 408 L N -0.092 120.865 121.223 -0.443 0.000 2.187 408 L HA -0.125 4.214 4.340 -0.000 0.000 0.213 408 L C 2.205 178.741 176.870 -0.558 0.000 1.100 408 L CA 2.416 56.881 54.840 -0.625 0.000 0.765 408 L CB -0.324 41.167 42.059 -0.946 0.000 0.904 408 L HN 0.407 nan 8.230 nan 0.000 0.437 409 S N -0.782 114.629 115.700 -0.482 0.000 2.561 409 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 409 S C 1.225 175.325 174.600 -0.834 0.000 0.977 409 S CA 0.703 58.441 58.200 -0.770 0.000 0.926 409 S CB -0.226 62.388 63.200 -0.977 0.000 0.769 409 S HN 0.531 nan 8.310 nan 0.000 0.533 410 D N 0.566 120.710 120.400 -0.426 0.000 2.269 410 D HA 0.230 4.870 4.640 -0.000 0.000 0.220 410 D C 0.305 176.680 176.300 0.125 0.000 0.962 410 D CA 0.685 54.651 54.000 -0.056 0.000 0.884 410 D CB 0.267 41.193 40.800 0.210 0.000 1.023 410 D HN 0.524 nan 8.370 nan 0.000 0.484 411 F N -0.272 119.609 119.950 -0.114 0.000 2.713 411 F HA 0.535 5.062 4.527 -0.000 0.000 0.311 411 F C -1.340 174.380 175.800 -0.133 0.000 1.141 411 F CA -1.666 56.286 58.000 -0.081 0.000 0.939 411 F CB 1.072 40.066 39.000 -0.010 0.000 1.325 411 F HN -0.182 nan 8.300 nan 0.000 0.453 412 I N 0.200 120.815 120.570 0.076 0.000 3.002 412 I HA 0.787 4.957 4.170 -0.000 0.000 0.310 412 I C -1.677 174.555 176.117 0.191 0.000 1.087 412 I CA -1.332 59.926 61.300 -0.069 0.000 1.017 412 I CB 2.606 40.510 38.000 -0.161 0.000 1.226 412 I HN 0.686 nan 8.210 nan 0.000 0.443 413 I N 4.492 125.216 120.570 0.258 0.000 2.406 413 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 413 I C -0.607 175.745 176.117 0.391 0.000 0.999 413 I CA -0.742 60.785 61.300 0.378 0.000 1.124 413 I CB 1.890 40.173 38.000 0.471 0.000 1.289 413 I HN 0.367 nan 8.210 nan 0.000 0.441 414 I N 4.653 125.400 120.570 0.295 0.000 2.392 414 I HA 0.326 4.496 4.170 -0.000 0.000 0.295 414 I C 0.238 176.532 176.117 0.295 0.000 0.985 414 I CA -0.236 61.223 61.300 0.264 0.000 1.221 414 I CB 1.703 39.799 38.000 0.160 0.000 1.366 414 I HN 0.500 nan 8.210 nan 0.000 0.467 415 T N 5.569 120.292 114.554 0.283 0.000 2.779 415 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 415 T C -0.072 174.729 174.700 0.168 0.000 0.987 415 T CA -0.494 61.749 62.100 0.237 0.000 0.966 415 T CB 1.553 70.623 68.868 0.337 0.000 0.933 415 T HN 0.711 nan 8.240 nan 0.000 0.442 416 A N 2.420 125.267 122.820 0.045 0.000 2.350 416 A HA 0.997 5.317 4.320 -0.000 0.000 0.324 416 A C -0.421 177.294 177.584 0.219 0.000 1.118 416 A CA -0.736 51.373 52.037 0.120 0.000 0.783 416 A CB 1.180 20.133 19.000 -0.079 0.000 1.236 416 A HN 1.142 nan 8.150 nan 0.000 0.457 417 A N 0.714 123.780 122.820 0.410 0.000 2.610 417 A HA 0.758 5.078 4.320 -0.000 0.000 0.291 417 A C -0.011 177.658 177.584 0.142 0.000 1.086 417 A CA 0.010 52.147 52.037 0.167 0.000 0.677 417 A CB 0.448 19.236 19.000 -0.354 0.000 1.278 417 A HN 1.966 nan 8.150 nan 0.000 0.414 418 S N 0.745 116.302 115.700 -0.239 0.000 2.568 418 S HA 0.386 4.855 4.470 -0.000 0.000 0.282 418 S C -2.018 172.456 174.600 -0.209 0.000 1.338 418 S CA -0.382 57.615 58.200 -0.339 0.000 1.045 418 S CB 0.311 63.219 63.200 -0.486 0.000 0.873 418 S HN 0.473 nan 8.310 nan 0.000 0.516 419 P HA 0.211 nan 4.420 nan 0.000 0.249 419 P C -0.081 177.160 177.300 -0.099 0.000 1.229 419 P CA 0.192 63.263 63.100 -0.048 0.000 0.788 419 P CB 0.209 31.825 31.700 -0.140 0.000 1.072 420 V N 1.010 120.731 119.914 -0.321 0.000 2.686 420 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 420 V C -1.580 174.277 176.094 -0.396 0.000 1.065 420 V CA -0.813 61.362 62.300 -0.209 0.000 0.894 420 V CB 1.618 33.389 31.823 -0.087 0.000 1.004 420 V HN 0.094 nan 8.190 nan 0.000 0.424 421 H N 5.377 124.458 119.070 0.019 0.000 2.823 421 H HA 0.668 5.224 4.556 -0.000 0.000 0.332 421 H C -1.229 174.051 175.328 -0.081 0.000 0.980 421 H CA -0.463 55.597 56.048 0.020 0.000 1.286 421 H CB 2.058 31.751 29.762 -0.115 0.000 1.541 421 H HN 0.512 nan 8.280 nan 0.000 0.521 422 V N 3.805 123.771 119.914 0.086 0.000 2.841 422 V HA 0.177 4.297 4.120 -0.000 0.000 0.310 422 V C 0.446 176.565 176.094 0.041 0.000 1.090 422 V CA -0.959 61.349 62.300 0.013 0.000 0.930 422 V CB 2.947 34.771 31.823 0.003 0.000 1.014 422 V HN 0.607 nan 8.190 nan 0.000 0.425 423 L N 3.906 125.129 121.223 0.000 0.000 2.593 423 L HA 0.012 4.352 4.340 -0.000 0.000 0.287 423 L C 1.311 178.189 176.870 0.015 0.000 1.243 423 L CA 0.595 55.456 54.840 0.036 0.000 0.890 423 L CB -0.191 41.891 42.059 0.038 0.000 1.134 423 L HN 0.909 nan 8.230 nan 0.000 0.502 424 N N -0.236 118.442 118.700 -0.037 0.000 2.815 424 N HA -0.184 4.555 4.740 -0.000 0.000 0.247 424 N C 0.119 175.568 175.510 -0.103 0.000 1.030 424 N CA 1.241 54.227 53.050 -0.106 0.000 0.881 424 N CB -0.660 37.834 38.487 0.012 0.000 1.134 424 N HN 0.845 nan 8.380 nan 0.000 0.582 425 S N -2.106 113.554 115.700 -0.067 0.000 2.768 425 S HA 0.758 5.228 4.470 -0.000 0.000 0.300 425 S C 0.155 174.686 174.600 -0.114 0.000 1.122 425 S CA -0.275 57.914 58.200 -0.018 0.000 0.995 425 S CB 2.630 65.850 63.200 0.034 0.000 1.195 425 S HN 0.035 nan 8.310 nan 0.000 0.547 426 T N 0.738 115.258 114.554 -0.056 0.000 2.861 426 T HA 0.807 5.157 4.350 -0.000 0.000 0.287 426 T C -0.361 174.235 174.700 -0.174 0.000 1.003 426 T CA -0.271 61.747 62.100 -0.136 0.000 0.977 426 T CB 1.324 70.202 68.868 0.016 0.000 0.996 426 T HN 1.040 nan 8.240 nan 0.000 0.448 430 K N 2.432 122.655 120.400 -0.294 0.000 2.637 430 K HA 0.601 4.921 4.320 -0.000 0.000 0.248 430 K C -2.152 174.203 176.600 -0.408 0.000 0.971 430 K CA -0.415 55.660 56.287 -0.352 0.000 0.858 430 K CB 0.876 33.029 32.500 -0.579 0.000 1.170 430 K HN 0.434 nan 8.250 nan 0.000 0.443 431 F N 3.771 123.723 119.950 0.003 0.000 2.421 431 F HA 0.423 4.950 4.527 -0.000 0.000 0.337 431 F C -0.214 175.646 175.800 0.100 0.000 1.105 431 F CA -1.074 56.919 58.000 -0.013 0.000 1.049 431 F CB 1.162 39.886 39.000 -0.459 0.000 1.139 431 F HN 0.254 nan 8.300 nan 0.000 0.479 432 L N 5.150 126.499 121.223 0.209 0.000 2.298 432 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 432 L C -0.839 176.088 176.870 0.094 0.000 1.013 432 L CA -0.471 54.285 54.840 -0.139 0.000 0.824 432 L CB 0.576 42.417 42.059 -0.364 0.000 1.221 432 L HN 0.473 nan 8.230 nan 0.000 0.418 433 I N 4.667 125.325 120.570 0.148 0.000 2.331 433 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 433 I C 0.131 176.299 176.117 0.086 0.000 0.998 433 I CA -0.171 61.250 61.300 0.201 0.000 1.267 433 I CB 1.495 39.641 38.000 0.243 0.000 1.386 433 I HN 0.639 nan 8.210 nan 0.000 0.476 434 T N 7.316 121.943 114.554 0.120 0.000 2.932 434 T HA 0.462 4.812 4.350 -0.000 0.000 0.318 434 T C -2.831 171.946 174.700 0.128 0.000 1.265 434 T CA -1.451 60.697 62.100 0.080 0.000 1.036 434 T CB 2.127 71.025 68.868 0.050 0.000 1.209 434 T HN 0.280 nan 8.240 nan 0.000 0.484 435 P HA 0.281 nan 4.420 nan 0.000 0.276 435 P C -0.859 176.492 177.300 0.085 0.000 1.244 435 P CA -0.560 62.627 63.100 0.145 0.000 0.801 435 P CB 0.516 32.293 31.700 0.128 0.000 1.006 436 N N 2.088 120.821 118.700 0.055 0.000 2.402 436 N HA 0.179 4.919 4.740 -0.000 0.000 0.259 436 N C -2.249 173.296 175.510 0.057 0.000 1.167 436 N CA -2.022 51.019 53.050 -0.015 0.000 0.949 436 N CB -0.828 37.558 38.487 -0.168 0.000 1.212 436 N HN 0.164 nan 8.380 nan 0.000 0.493 437 P HA 0.176 nan 4.420 nan 0.000 0.267 437 P C 0.688 178.042 177.300 0.090 0.000 1.209 437 P CA 0.171 63.315 63.100 0.074 0.000 0.763 437 P CB 0.570 32.295 31.700 0.042 0.000 0.816 438 G N 2.565 111.437 108.800 0.121 0.000 2.168 438 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.263 438 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.263 438 G C 0.814 175.775 174.900 0.101 0.000 0.977 438 G CA 0.408 45.576 45.100 0.113 0.000 0.659 438 G HN 0.552 nan 8.290 nan 0.000 0.533 439 Y N 0.005 120.273 120.300 -0.054 0.000 2.403 439 Y HA 0.191 4.741 4.550 -0.000 0.000 0.291 439 Y C 2.039 177.769 175.900 -0.283 0.000 1.143 439 Y CA 2.016 59.982 58.100 -0.223 0.000 1.257 439 Y CB -0.161 38.090 38.460 -0.349 0.000 0.984 439 Y HN 0.317 nan 8.280 nan 0.000 0.550 440 F N -0.084 119.902 119.950 0.060 0.000 2.765 440 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 440 F C 1.127 176.956 175.800 0.048 0.000 1.111 440 F CA -0.107 57.911 58.000 0.030 0.000 1.359 440 F CB -0.152 38.898 39.000 0.084 0.000 1.097 440 F HN -0.131 nan 8.300 nan 0.000 0.577 441 Q N 2.178 122.084 119.800 0.177 0.000 2.392 441 Q HA 0.002 4.342 4.340 -0.000 0.000 0.262 441 Q C -1.294 174.860 176.000 0.256 0.000 1.003 441 Q CA -1.250 54.654 55.803 0.169 0.000 0.888 441 Q CB 0.591 29.398 28.738 0.116 0.000 1.260 441 Q HN -0.028 nan 8.270 nan 0.000 0.435 442 P HA -0.062 nan 4.420 nan 0.000 0.234 442 P C -0.372 176.991 177.300 0.105 0.000 1.167 442 P CA 0.537 63.697 63.100 0.101 0.000 0.763 442 P CB 0.225 31.938 31.700 0.022 0.000 0.835 443 A N 0.967 123.878 122.820 0.151 0.000 2.296 443 A HA 0.350 4.670 4.320 -0.000 0.000 0.264 443 A C 0.370 178.032 177.584 0.131 0.000 1.097 443 A CA -0.068 52.048 52.037 0.133 0.000 0.811 443 A CB -0.324 18.771 19.000 0.159 0.000 1.072 443 A HN 0.136 nan 8.150 nan 0.000 0.495 444 N N -0.052 118.685 118.700 0.062 0.000 2.679 444 N HA 0.271 5.011 4.740 -0.000 0.000 0.240 444 N C -2.906 172.579 175.510 -0.041 0.000 1.537 444 N CA -0.775 52.298 53.050 0.039 0.000 0.793 444 N CB 0.611 39.124 38.487 0.044 0.000 1.391 444 N HN 0.507 nan 8.380 nan 0.000 0.524 445 P HA 0.266 nan 4.420 nan 0.000 0.277 445 P C -0.617 176.577 177.300 -0.176 0.000 1.240 445 P CA -0.189 62.786 63.100 -0.209 0.000 0.798 445 P CB 1.234 32.690 31.700 -0.406 0.000 0.979 446 K N 1.577 121.904 120.400 -0.122 0.000 2.355 446 K HA 0.361 4.681 4.320 -0.000 0.000 0.270 446 K C 0.128 176.657 176.600 -0.119 0.000 1.003 446 K CA -0.048 56.187 56.287 -0.088 0.000 0.957 446 K CB 0.307 32.777 32.500 -0.050 0.000 0.939 446 K HN 0.410 nan 8.250 nan 0.000 0.482 447 I N 1.534 122.051 120.570 -0.088 0.000 2.466 447 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 447 I C -0.743 175.328 176.117 -0.076 0.000 1.026 447 I CA -0.641 60.609 61.300 -0.084 0.000 1.078 447 I CB 1.971 39.933 38.000 -0.063 0.000 1.249 447 I HN 0.616 nan 8.210 nan 0.000 0.429 448 S N 3.453 119.105 115.700 -0.080 0.000 2.649 448 S HA 0.730 5.200 4.470 -0.000 0.000 0.274 448 S C -0.799 173.727 174.600 -0.122 0.000 1.176 448 S CA -0.594 57.559 58.200 -0.080 0.000 0.988 448 S CB 2.695 65.871 63.200 -0.040 0.000 1.071 448 S HN 0.819 nan 8.310 nan 0.000 0.478 449 D N 1.261 121.606 120.400 -0.092 0.000 4.189 449 D HA -0.045 4.595 4.640 -0.000 0.000 0.232 449 D C -1.232 175.124 176.300 0.093 0.000 1.355 449 D CA 0.701 54.708 54.000 0.012 0.000 0.601 449 D CB -0.867 39.929 40.800 -0.006 0.000 3.138 449 D HN 0.811 nan 8.370 nan 0.000 0.307 450 E N 0.287 120.518 120.200 0.053 0.000 2.221 450 E HA 0.586 4.936 4.350 -0.000 0.000 0.268 450 E C -1.055 175.486 176.600 -0.098 0.000 0.933 450 E CA -0.820 55.524 56.400 -0.094 0.000 0.809 450 E CB 2.397 31.935 29.700 -0.270 0.000 1.190 450 E HN 0.459 nan 8.360 nan 0.000 0.406 451 Y N -0.250 119.887 120.300 -0.273 0.000 2.655 451 Y HA 0.691 5.241 4.550 -0.000 0.000 0.336 451 Y C -1.365 174.309 175.900 -0.376 0.000 1.154 451 Y CA -1.416 56.469 58.100 -0.359 0.000 1.055 451 Y CB 1.741 39.886 38.460 -0.524 0.000 1.295 451 Y HN 0.732 nan 8.280 nan 0.000 0.465 452 R N 1.788 122.138 120.500 -0.251 0.000 2.566 452 R HA 0.592 4.932 4.340 -0.000 0.000 0.271 452 R C -2.556 173.484 176.300 -0.434 0.000 1.071 452 R CA -0.590 55.383 56.100 -0.212 0.000 0.915 452 R CB 1.463 31.652 30.300 -0.186 0.000 1.228 452 R HN 0.708 nan 8.270 nan 0.000 0.449 453 F N 3.966 123.917 119.950 0.001 0.000 2.482 453 F HA 0.554 5.081 4.527 -0.000 0.000 0.331 453 F C 0.106 175.889 175.800 -0.028 0.000 1.115 453 F CA -0.594 57.326 58.000 -0.134 0.000 0.955 453 F CB 2.222 41.071 39.000 -0.252 0.000 1.136 453 F HN 0.278 nan 8.300 nan 0.000 0.452 454 V N -0.891 119.096 119.914 0.122 0.000 3.130 454 V HA 0.890 5.010 4.120 -0.000 0.000 0.310 454 V C -0.615 175.541 176.094 0.104 0.000 1.158 454 V CA -0.925 61.439 62.300 0.107 0.000 1.029 454 V CB 1.707 33.575 31.823 0.073 0.000 1.057 454 V HN 0.763 nan 8.190 nan 0.000 0.436 455 T N 0.933 115.568 114.554 0.134 0.000 2.895 455 T HA 0.807 5.157 4.350 -0.000 0.000 0.283 455 T C -0.620 174.215 174.700 0.224 0.000 1.014 455 T CA -0.605 61.622 62.100 0.211 0.000 1.037 455 T CB 1.418 70.462 68.868 0.294 0.000 1.006 455 T HN 0.771 nan 8.240 nan 0.000 0.468 456 L N 2.137 123.487 121.223 0.212 0.000 2.325 456 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 456 L C 0.453 177.281 176.870 -0.071 0.000 1.004 456 L CA -0.991 53.883 54.840 0.056 0.000 0.823 456 L CB 1.823 43.847 42.059 -0.058 0.000 1.236 456 L HN 0.638 nan 8.230 nan 0.000 0.415 457 R N 2.670 123.024 120.500 -0.243 0.000 2.347 457 R HA 0.403 4.743 4.340 -0.000 0.000 0.304 457 R C -1.034 175.018 176.300 -0.413 0.000 1.072 457 R CA -0.459 55.227 56.100 -0.690 0.000 0.980 457 R CB 0.891 30.837 30.300 -0.589 0.000 0.986 457 R HN 0.410 nan 8.270 nan 0.000 0.448 458 V N 7.317 126.989 119.914 -0.403 0.000 2.406 458 V HA 0.227 4.347 4.120 -0.000 0.000 0.272 458 V C 0.626 176.594 176.094 -0.209 0.000 1.043 458 V CA -0.406 61.729 62.300 -0.276 0.000 0.915 458 V CB 1.012 32.693 31.823 -0.238 0.000 0.988 458 V HN 0.698 nan 8.190 nan 0.000 0.466 459 I N 3.031 123.507 120.570 -0.157 0.000 2.834 459 I HA 0.219 4.389 4.170 -0.000 0.000 0.305 459 I C 1.567 177.642 176.117 -0.071 0.000 1.008 459 I CA -0.083 61.155 61.300 -0.103 0.000 1.273 459 I CB 0.985 38.937 38.000 -0.081 0.000 1.432 459 I HN 0.627 nan 8.210 nan 0.000 0.557 460 E N 2.458 122.631 120.200 -0.045 0.000 2.114 460 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 460 E C 2.057 178.643 176.600 -0.022 0.000 1.008 460 E CA 1.811 58.196 56.400 -0.026 0.000 0.810 460 E CB -0.250 29.444 29.700 -0.010 0.000 0.739 460 E HN 0.939 nan 8.360 nan 0.000 0.456 461 G N -0.653 108.132 108.800 -0.024 0.000 2.547 461 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 461 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 461 G C 1.208 176.094 174.900 -0.023 0.000 1.140 461 G CA 1.305 46.393 45.100 -0.020 0.000 0.760 461 G HN 0.589 nan 8.290 nan 0.000 0.583 462 G N -1.534 107.239 108.800 -0.044 0.000 2.229 462 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.189 462 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.189 462 G C 0.596 175.446 174.900 -0.083 0.000 1.000 462 G CA 0.524 45.590 45.100 -0.056 0.000 0.663 462 G HN 0.666 nan 8.290 nan 0.000 0.493 466 L N 1.909 123.132 121.223 -0.001 0.000 2.462 466 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 466 L C -0.052 176.862 176.870 0.072 0.000 1.166 466 L CA 0.858 55.717 54.840 0.031 0.000 0.880 466 L CB 0.628 42.700 42.059 0.021 0.000 1.142 466 L HN 0.808 nan 8.230 nan 0.000 0.473 467 A N 3.777 126.672 122.820 0.125 0.000 3.658 467 A HA 0.413 4.733 4.320 -0.000 0.000 0.188 467 A C -0.275 177.390 177.584 0.135 0.000 1.601 467 A CA -0.321 51.821 52.037 0.176 0.000 1.765 467 A CB -0.270 18.933 19.000 0.339 0.000 1.546 467 A HN 0.692 nan 8.150 nan 0.000 0.555 468 D N 0.863 121.347 120.400 0.140 0.000 2.488 468 D HA 0.400 5.040 4.640 -0.000 0.000 0.238 468 D C -0.187 176.182 176.300 0.115 0.000 1.138 468 D CA 0.994 55.060 54.000 0.110 0.000 0.873 468 D CB 0.765 41.621 40.800 0.093 0.000 1.183 468 D HN 0.392 nan 8.370 nan 0.000 0.458 469 T N -0.013 114.608 114.554 0.112 0.000 2.894 469 T HA 0.497 4.847 4.350 -0.000 0.000 0.309 469 T C -1.248 173.541 174.700 0.148 0.000 1.208 469 T CA -0.565 61.608 62.100 0.123 0.000 1.016 469 T CB 1.924 70.839 68.868 0.079 0.000 1.192 469 T HN 0.250 nan 8.240 nan 0.000 0.491 470 T N 1.592 116.270 114.554 0.206 0.000 2.912 470 T HA 0.718 5.068 4.350 -0.000 0.000 0.299 470 T C -1.312 173.533 174.700 0.241 0.000 1.052 470 T CA -0.281 61.970 62.100 0.250 0.000 0.996 470 T CB 1.735 70.816 68.868 0.355 0.000 1.070 470 T HN 0.831 nan 8.240 nan 0.000 0.465 471 T N 1.896 116.503 114.554 0.088 0.000 2.889 471 T HA 0.819 5.169 4.350 -0.000 0.000 0.315 471 T C -0.410 174.002 174.700 -0.480 0.000 1.291 471 T CA 0.528 62.462 62.100 -0.276 0.000 1.028 471 T CB 1.214 69.939 68.868 -0.240 0.000 1.235 471 T HN 1.285 nan 8.240 nan 0.000 0.491 472 G N 2.109 110.241 108.800 -1.114 0.000 2.336 472 G HA2 0.365 4.325 3.960 -0.000 0.000 0.286 472 G HA3 0.365 4.325 3.960 -0.000 0.000 0.286 472 G C -2.010 172.329 174.900 -0.935 0.000 1.269 472 G CA -0.699 43.958 45.100 -0.738 0.000 0.873 472 G HN 0.831 nan 8.290 nan 0.000 0.494 473 H N -0.598 118.412 119.070 -0.099 0.000 2.569 473 H HA 0.567 5.123 4.556 -0.000 0.000 0.357 473 H C 0.659 176.151 175.328 0.274 0.000 1.153 473 H CA -0.355 55.721 56.048 0.046 0.000 1.193 473 H CB 2.240 32.010 29.762 0.014 0.000 1.602 473 H HN 0.308 nan 8.280 nan 0.000 0.523 474 I N 0.711 121.509 120.570 0.379 0.000 3.526 474 I HA 0.108 4.278 4.170 -0.000 0.000 0.294 474 I C 1.708 177.944 176.117 0.197 0.000 1.229 474 I CA 0.855 62.360 61.300 0.343 0.000 1.408 474 I CB 0.252 38.408 38.000 0.260 0.000 1.127 474 I HN 0.887 nan 8.210 nan 0.000 0.439 475 G N 1.481 110.367 108.800 0.142 0.000 2.536 475 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.277 475 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.277 475 G C -0.051 174.867 174.900 0.029 0.000 1.155 475 G CA 0.246 45.385 45.100 0.065 0.000 0.960 475 G HN 0.373 nan 8.290 nan 0.000 0.544 476 D N 1.874 122.288 120.400 0.023 0.000 2.338 476 D HA 0.340 4.980 4.640 -0.000 0.000 0.255 476 D C 1.750 178.046 176.300 -0.007 0.000 1.237 476 D CA -0.364 53.637 54.000 0.001 0.000 0.883 476 D CB 0.260 41.063 40.800 0.005 0.000 1.087 476 D HN 0.318 nan 8.370 nan 0.000 0.485 477 L N 3.457 124.651 121.223 -0.048 0.000 2.622 477 L HA -0.079 4.261 4.340 -0.000 0.000 0.233 477 L C 1.878 178.723 176.870 -0.041 0.000 1.156 477 L CA 1.063 55.849 54.840 -0.090 0.000 0.866 477 L CB -0.722 41.201 42.059 -0.227 0.000 0.980 477 L HN 0.550 nan 8.230 nan 0.000 0.448 478 T N -4.443 110.106 114.554 -0.008 0.000 3.081 478 T HA 0.025 4.375 4.350 -0.000 0.000 0.255 478 T C 0.814 175.523 174.700 0.014 0.000 1.113 478 T CA -0.212 61.899 62.100 0.018 0.000 1.082 478 T CB 0.046 68.931 68.868 0.028 0.000 0.939 478 T HN 0.058 nan 8.240 nan 0.000 0.506 479 E N 3.454 123.659 120.200 0.009 0.000 2.299 479 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 479 E C -2.536 174.064 176.600 -0.001 0.000 1.043 479 E CA -2.507 53.896 56.400 0.006 0.000 0.895 479 E CB 0.661 30.368 29.700 0.012 0.000 1.011 479 E HN 0.329 nan 8.360 nan 0.000 0.432 480 P HA 0.045 nan 4.420 nan 0.000 0.265 480 P C -0.771 176.476 177.300 -0.089 0.000 1.193 480 P CA 0.346 63.425 63.100 -0.036 0.000 0.765 480 P CB 0.656 32.360 31.700 0.006 0.000 0.823 481 T N 2.532 116.970 114.554 -0.194 0.000 2.982 481 T HA 0.496 4.846 4.350 -0.000 0.000 0.321 481 T C -0.981 173.404 174.700 -0.525 0.000 1.229 481 T CA -0.239 61.697 62.100 -0.274 0.000 1.044 481 T CB 0.590 69.374 68.868 -0.140 0.000 1.184 481 T HN -0.012 nan 8.240 nan 0.000 0.477 482 F N 1.959 121.616 119.950 -0.488 0.000 2.450 482 F HA 0.795 5.322 4.527 -0.000 0.000 0.332 482 F C -0.450 174.807 175.800 -0.906 0.000 1.093 482 F CA -0.899 56.825 58.000 -0.461 0.000 1.003 482 F CB 1.106 39.928 39.000 -0.297 0.000 1.151 482 F HN 0.440 nan 8.300 nan 0.000 0.474 483 F N 0.314 120.329 119.950 0.108 0.000 2.603 483 F HA 0.783 5.310 4.527 -0.000 0.000 0.317 483 F C 0.353 176.171 175.800 0.030 0.000 1.066 483 F CA -1.242 56.769 58.000 0.018 0.000 0.941 483 F CB 1.844 40.754 39.000 -0.151 0.000 1.291 483 F HN 0.509 nan 8.300 nan 0.000 0.472 484 G N 0.684 109.628 108.800 0.241 0.000 2.569 484 G HA2 0.746 4.706 3.960 -0.000 0.000 0.300 484 G HA3 0.746 4.706 3.960 -0.000 0.000 0.300 484 G C -2.478 172.577 174.900 0.258 0.000 1.269 484 G CA -0.886 44.326 45.100 0.186 0.000 0.959 484 G HN 0.593 nan 8.290 nan 0.000 0.478 485 L N 0.005 121.389 121.223 0.269 0.000 2.526 485 L HA 0.628 4.968 4.340 -0.000 0.000 0.263 485 L C -0.392 176.639 176.870 0.268 0.000 0.943 485 L CA -0.255 54.753 54.840 0.279 0.000 0.859 485 L CB 2.406 44.657 42.059 0.319 0.000 1.313 485 L HN 0.497 nan 8.230 nan 0.000 0.406 486 T N 4.155 118.815 114.554 0.177 0.000 2.733 486 T HA 0.755 5.105 4.350 -0.000 0.000 0.294 486 T C -0.136 174.608 174.700 0.074 0.000 0.956 486 T CA -0.091 62.079 62.100 0.117 0.000 0.987 486 T CB 1.007 69.911 68.868 0.061 0.000 0.920 486 T HN 0.753 nan 8.240 nan 0.000 0.470 487 A N 3.385 126.223 122.820 0.031 0.000 2.249 487 A HA 0.524 4.844 4.320 -0.000 0.000 0.314 487 A C -0.543 176.771 177.584 -0.449 0.000 1.290 487 A CA -0.549 51.384 52.037 -0.174 0.000 0.893 487 A CB 0.006 18.935 19.000 -0.119 0.000 1.165 487 A HN 0.916 nan 8.150 nan 0.000 0.530 488 H N 2.172 120.985 119.070 -0.427 0.000 2.541 488 H HA 0.491 5.047 4.556 -0.000 0.000 0.316 488 H C -1.301 173.729 175.328 -0.497 0.000 1.043 488 H CA -0.497 55.301 56.048 -0.418 0.000 1.232 488 H CB 0.367 30.018 29.762 -0.185 0.000 1.406 488 H HN 0.554 nan 8.280 nan 0.000 0.469 489 Y N 3.611 123.465 120.300 -0.744 0.000 2.994 489 Y HA 0.110 4.660 4.550 -0.000 0.000 0.393 489 Y C 0.736 176.301 175.900 -0.559 0.000 1.118 489 Y CA -0.570 57.002 58.100 -0.881 0.000 1.906 489 Y CB -1.204 36.902 38.460 -0.590 0.000 1.925 489 Y HN 0.599 nan 8.280 nan 0.000 0.446 490 T N 1.087 115.455 114.554 -0.311 0.000 2.723 490 T HA -0.190 4.160 4.350 -0.000 0.000 0.260 490 T C 0.108 174.915 174.700 0.179 0.000 1.019 490 T CA 0.569 62.691 62.100 0.037 0.000 1.155 490 T CB 0.081 69.083 68.868 0.224 0.000 1.024 490 T HN 0.336 nan 8.240 nan 0.000 0.491 491 D N 2.008 122.482 120.400 0.123 0.000 2.396 491 D HA 0.503 5.143 4.640 -0.000 0.000 0.225 491 D C -0.150 176.215 176.300 0.109 0.000 1.121 491 D CA -0.402 53.676 54.000 0.130 0.000 0.853 491 D CB 0.548 41.399 40.800 0.086 0.000 1.043 491 D HN 0.641 nan 8.370 nan 0.000 0.500 492 A N 4.341 127.223 122.820 0.103 0.000 2.269 492 A HA 0.743 5.063 4.320 -0.000 0.000 0.327 492 A C -2.480 175.134 177.584 0.051 0.000 1.112 492 A CA -1.505 50.575 52.037 0.072 0.000 0.865 492 A CB 0.639 19.678 19.000 0.065 0.000 1.227 492 A HN 0.432 nan 8.150 nan 0.000 0.498 493 P HA 0.371 nan 4.420 nan 0.000 0.271 493 P C 0.788 178.099 177.300 0.019 0.000 1.220 493 P CA 1.650 64.768 63.100 0.030 0.000 0.768 493 P CB 0.907 32.623 31.700 0.027 0.000 0.848 494 G N 1.791 110.599 108.800 0.013 0.000 2.213 494 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 494 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 494 G C 0.239 175.131 174.900 -0.014 0.000 0.992 494 G CA -0.220 44.880 45.100 -0.000 0.000 0.632 494 G HN 0.558 nan 8.290 nan 0.000 0.511 495 T N 1.591 116.141 114.554 -0.007 0.000 2.814 495 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 495 T C 1.299 175.984 174.700 -0.025 0.000 0.956 495 T CA 0.457 62.538 62.100 -0.032 0.000 1.123 495 T CB 1.824 70.699 68.868 0.011 0.000 0.902 495 T HN 0.401 nan 8.240 nan 0.000 0.528 496 L N 2.962 124.148 121.223 -0.061 0.000 2.269 496 L HA 0.320 4.660 4.340 -0.000 0.000 0.200 496 L C 0.474 177.330 176.870 -0.023 0.000 1.069 496 L CA 1.476 56.295 54.840 -0.035 0.000 0.804 496 L CB -0.031 42.004 42.059 -0.040 0.000 0.987 496 L HN 0.905 nan 8.230 nan 0.000 0.468 497 D N -3.775 116.587 120.400 -0.063 0.000 3.213 497 D HA 0.179 4.819 4.640 -0.000 0.000 0.357 497 D C -1.258 174.991 176.300 -0.085 0.000 1.446 497 D CA -0.567 53.436 54.000 0.005 0.000 0.893 497 D CB 0.233 41.043 40.800 0.016 0.000 1.466 497 D HN -0.088 nan 8.370 nan 0.000 0.541 498 Y N -1.179 119.108 120.300 -0.021 0.000 2.545 498 Y HA 0.568 5.118 4.550 -0.000 0.000 0.348 498 Y C -0.011 175.969 175.900 0.134 0.000 1.002 498 Y CA -0.756 57.380 58.100 0.060 0.000 1.039 498 Y CB 2.388 40.897 38.460 0.081 0.000 1.271 498 Y HN 0.256 nan 8.280 nan 0.000 0.467 499 H N 0.428 119.545 119.070 0.080 0.000 2.670 499 H HA 0.825 5.381 4.556 -0.000 0.000 0.361 499 H C -1.013 174.381 175.328 0.109 0.000 1.169 499 H CA -1.207 54.865 56.048 0.041 0.000 1.198 499 H CB 2.122 31.860 29.762 -0.039 0.000 1.700 499 H HN 0.736 nan 8.280 nan 0.000 0.542 500 A N 1.971 124.900 122.820 0.182 0.000 2.337 500 A HA 0.575 4.895 4.320 -0.000 0.000 0.329 500 A C -1.450 176.251 177.584 0.195 0.000 1.146 500 A CA -0.483 51.631 52.037 0.129 0.000 0.800 500 A CB 1.109 20.119 19.000 0.017 0.000 1.220 500 A HN 0.396 nan 8.150 nan 0.000 0.472 501 L N 1.490 122.815 121.223 0.169 0.000 2.493 501 L HA 0.726 5.066 4.340 -0.000 0.000 0.265 501 L C 0.013 176.911 176.870 0.045 0.000 0.954 501 L CA 0.151 55.103 54.840 0.186 0.000 0.844 501 L CB 2.163 44.368 42.059 0.243 0.000 1.302 501 L HN 0.876 nan 8.230 nan 0.000 0.405 502 G N 5.131 113.926 108.800 -0.008 0.000 2.416 502 G HA2 0.663 4.623 3.960 -0.000 0.000 0.324 502 G HA3 0.663 4.623 3.960 -0.000 0.000 0.324 502 G C -1.500 173.252 174.900 -0.248 0.000 1.194 502 G CA -0.460 44.424 45.100 -0.359 0.000 0.922 502 G HN 0.544 nan 8.290 nan 0.000 0.467 503 L N 1.961 122.960 121.223 -0.373 0.000 2.386 503 L HA 0.680 5.020 4.340 -0.000 0.000 0.271 503 L C -0.660 176.130 176.870 -0.133 0.000 0.993 503 L CA -1.150 53.612 54.840 -0.130 0.000 0.819 503 L CB 2.490 44.496 42.059 -0.089 0.000 1.294 503 L HN 0.203 nan 8.230 nan 0.000 0.414 504 V N 2.020 121.992 119.914 0.095 0.000 2.686 504 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 504 V C -1.484 174.805 176.094 0.326 0.000 1.065 504 V CA -0.735 61.661 62.300 0.160 0.000 0.894 504 V CB 2.216 34.179 31.823 0.234 0.000 1.004 504 V HN 0.562 nan 8.190 nan 0.000 0.424 505 Y N 3.294 123.645 120.300 0.086 0.000 2.409 505 Y HA 0.876 5.426 4.550 -0.000 0.000 0.343 505 Y C -0.192 175.720 175.900 0.019 0.000 0.973 505 Y CA -0.220 57.943 58.100 0.105 0.000 1.064 505 Y CB 1.862 40.344 38.460 0.037 0.000 1.207 505 Y HN 0.951 nan 8.280 nan 0.000 0.452 506 A N 4.448 126.942 122.820 -0.544 0.000 2.601 506 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 506 A C -2.443 174.963 177.584 -0.297 0.000 1.075 506 A CA -0.730 51.053 52.037 -0.425 0.000 0.671 506 A CB 0.861 19.721 19.000 -0.234 0.000 1.277 506 A HN 0.780 nan 8.150 nan 0.000 0.417 507 Y N 0.474 120.629 120.300 -0.242 0.000 2.341 507 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 507 Y C 0.014 175.812 175.900 -0.171 0.000 1.014 507 Y CA -1.156 56.829 58.100 -0.192 0.000 1.111 507 Y CB 2.085 40.475 38.460 -0.117 0.000 1.194 507 Y HN 0.393 nan 8.280 nan 0.000 0.462 508 V N 4.546 124.436 119.914 -0.040 0.000 2.385 508 V HA 0.074 4.194 4.120 -0.000 0.000 0.269 508 V C -0.257 175.731 176.094 -0.175 0.000 1.043 508 V CA -0.599 61.600 62.300 -0.169 0.000 0.906 508 V CB 0.643 32.307 31.823 -0.265 0.000 0.995 508 V HN 0.745 nan 8.190 nan 0.000 0.467 509 E N 5.330 125.443 120.200 -0.144 0.000 2.046 509 E HA 0.357 4.707 4.350 -0.000 0.000 0.279 509 E C -0.114 176.405 176.600 -0.135 0.000 0.989 509 E CA -0.497 55.836 56.400 -0.111 0.000 0.798 509 E CB 1.458 31.124 29.700 -0.056 0.000 1.086 509 E HN 0.482 nan 8.360 nan 0.000 0.399 510 R N 2.255 122.676 120.500 -0.131 0.000 2.582 510 R HA -0.023 4.317 4.340 -0.000 0.000 0.271 510 R C 1.137 177.387 176.300 -0.083 0.000 1.078 510 R CA -0.266 55.764 56.100 -0.116 0.000 1.127 510 R CB 0.614 30.850 30.300 -0.107 0.000 1.038 510 R HN 0.575 nan 8.270 nan 0.000 0.500 511 D N 1.590 121.950 120.400 -0.066 0.000 2.221 511 D HA -0.222 4.418 4.640 -0.000 0.000 0.204 511 D C 0.678 176.938 176.300 -0.067 0.000 0.982 511 D CA 1.244 55.214 54.000 -0.050 0.000 0.857 511 D CB -0.186 40.602 40.800 -0.021 0.000 0.934 511 D HN 0.686 nan 8.370 nan 0.000 0.475 512 D N -0.875 119.466 120.400 -0.099 0.000 2.349 512 D HA 0.102 4.742 4.640 -0.000 0.000 0.224 512 D C 1.673 177.922 176.300 -0.085 0.000 1.029 512 D CA 0.871 54.797 54.000 -0.123 0.000 0.879 512 D CB -0.006 40.670 40.800 -0.206 0.000 0.906 512 D HN 0.421 nan 8.370 nan 0.000 0.528 513 G N -0.420 108.340 108.800 -0.067 0.000 2.238 513 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 513 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 513 G C 0.210 175.083 174.900 -0.045 0.000 0.996 513 G CA 0.025 45.096 45.100 -0.049 0.000 0.632 513 G HN 0.349 nan 8.290 nan 0.000 0.503 514 V N 1.927 121.818 119.914 -0.039 0.000 2.655 514 V HA 0.359 4.479 4.120 -0.000 0.000 0.300 514 V C 0.594 176.653 176.094 -0.057 0.000 1.044 514 V CA 0.441 62.739 62.300 -0.004 0.000 1.095 514 V CB 1.313 33.179 31.823 0.071 0.000 0.952 514 V HN 0.330 nan 8.190 nan 0.000 0.485 515 K N 5.630 125.977 120.400 -0.088 0.000 2.339 515 K HA 0.573 4.893 4.320 -0.000 0.000 0.264 515 K C -0.971 175.460 176.600 -0.281 0.000 0.986 515 K CA -0.363 55.780 56.287 -0.240 0.000 0.866 515 K CB 1.599 33.826 32.500 -0.456 0.000 1.103 515 K HN 0.515 nan 8.250 nan 0.000 0.441 516 I N 5.617 125.967 120.570 -0.366 0.000 2.312 516 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 516 I C -2.032 173.901 176.117 -0.306 0.000 1.008 516 I CA -2.383 58.551 61.300 -0.611 0.000 1.226 516 I CB 1.026 38.502 38.000 -0.873 0.000 1.371 516 I HN 0.312 nan 8.210 nan 0.000 0.468 517 P HA 0.369 nan 4.420 nan 0.000 0.279 517 P C -0.831 176.449 177.300 -0.034 0.000 1.239 517 P CA -0.104 63.006 63.100 0.017 0.000 0.789 517 P CB 1.365 33.193 31.700 0.213 0.000 0.933 518 I N -0.341 120.200 120.570 -0.048 0.000 3.074 518 I HA 0.777 4.947 4.170 -0.000 0.000 0.310 518 I C -1.035 175.199 176.117 0.196 0.000 1.153 518 I CA -1.151 60.184 61.300 0.058 0.000 0.993 518 I CB 2.704 40.741 38.000 0.061 0.000 1.237 518 I HN 0.416 nan 8.210 nan 0.000 0.443 519 W N 3.214 124.561 121.300 0.078 0.000 3.062 519 W HA 0.822 5.482 4.660 -0.000 0.000 0.336 519 W C -2.735 173.813 176.519 0.048 0.000 1.224 519 W CA -1.275 56.144 57.345 0.123 0.000 1.159 519 W CB 1.514 31.027 29.460 0.088 0.000 1.454 519 W HN 0.674 nan 8.180 nan 0.000 0.569 520 L N 2.416 123.803 121.223 0.275 0.000 2.464 520 L HA 0.789 5.129 4.340 -0.000 0.000 0.266 520 L C -1.152 175.897 176.870 0.298 0.000 0.965 520 L CA -0.510 54.329 54.840 -0.002 0.000 0.833 520 L CB 1.786 43.662 42.059 -0.304 0.000 1.296 520 L HN 0.676 nan 8.230 nan 0.000 0.405 521 A N 3.891 126.900 122.820 0.314 0.000 2.318 521 A HA 0.963 5.283 4.320 -0.000 0.000 0.317 521 A C -0.917 176.881 177.584 0.357 0.000 1.159 521 A CA 0.028 52.246 52.037 0.301 0.000 0.799 521 A CB 1.306 20.430 19.000 0.206 0.000 1.194 521 A HN 1.117 nan 8.150 nan 0.000 0.479 522 A N 2.207 125.214 122.820 0.311 0.000 2.343 522 A HA 0.691 5.011 4.320 -0.000 0.000 0.308 522 A C -0.618 177.109 177.584 0.238 0.000 1.092 522 A CA -0.398 51.781 52.037 0.235 0.000 0.751 522 A CB 0.886 20.030 19.000 0.240 0.000 1.203 522 A HN 0.836 nan 8.150 nan 0.000 0.452 523 E N 4.141 124.438 120.200 0.161 0.000 2.145 523 E HA 0.492 4.842 4.350 -0.000 0.000 0.262 523 E C -2.610 173.998 176.600 0.013 0.000 0.883 523 E CA -2.053 54.426 56.400 0.132 0.000 0.748 523 E CB 1.574 31.338 29.700 0.107 0.000 1.140 523 E HN 0.408 nan 8.360 nan 0.000 0.417 527 S N 1.405 116.953 115.700 -0.253 0.000 2.571 527 S HA 0.833 5.303 4.470 -0.000 0.000 0.284 527 S C -1.328 173.159 174.600 -0.188 0.000 1.128 527 S CA -0.536 57.544 58.200 -0.200 0.000 0.970 527 S CB 1.716 64.851 63.200 -0.108 0.000 1.039 527 S HN 0.735 nan 8.310 nan 0.000 0.485 528 V N 6.387 126.177 119.914 -0.207 0.000 2.348 528 V HA 0.397 4.517 4.120 -0.000 0.000 0.270 528 V C 0.124 176.153 176.094 -0.108 0.000 1.037 528 V CA -0.495 61.668 62.300 -0.228 0.000 0.872 528 V CB 0.608 32.222 31.823 -0.348 0.000 1.002 528 V HN 0.770 nan 8.190 nan 0.000 0.464 529 L N 4.293 125.475 121.223 -0.069 0.000 2.421 529 L HA 0.544 4.884 4.340 -0.000 0.000 0.263 529 L C 0.751 177.589 176.870 -0.054 0.000 1.122 529 L CA -0.079 54.731 54.840 -0.050 0.000 0.804 529 L CB 1.609 43.637 42.059 -0.052 0.000 1.150 529 L HN 0.772 nan 8.230 nan 0.000 0.457 530 S N -0.069 115.600 115.700 -0.053 0.000 2.651 530 S HA 0.187 4.657 4.470 -0.000 0.000 0.291 530 S C -0.221 174.318 174.600 -0.101 0.000 1.141 530 S CA -0.964 57.203 58.200 -0.055 0.000 1.027 530 S CB 1.425 64.605 63.200 -0.033 0.000 1.043 530 S HN 0.714 nan 8.310 nan 0.000 0.530 531 N N 2.136 120.754 118.700 -0.136 0.000 2.400 531 N HA 0.020 4.760 4.740 -0.000 0.000 0.278 531 N C 0.208 175.486 175.510 -0.386 0.000 1.247 531 N CA -0.045 52.847 53.050 -0.262 0.000 0.970 531 N CB 0.140 38.452 38.487 -0.292 0.000 1.312 531 N HN 0.804 nan 8.380 nan 0.000 0.488 532 T N 1.224 115.598 114.554 -0.300 0.000 2.824 532 T HA 0.202 4.552 4.350 -0.000 0.000 0.277 532 T C -0.203 174.242 174.700 -0.426 0.000 0.975 532 T CA -0.330 61.616 62.100 -0.256 0.000 0.966 532 T CB 0.534 69.357 68.868 -0.074 0.000 1.054 532 T HN 0.293 nan 8.240 nan 0.000 0.533 533 Y N 0.628 120.916 120.300 -0.021 0.000 2.595 533 Y HA 0.319 4.869 4.550 -0.000 0.000 0.336 533 Y C 1.015 176.895 175.900 -0.034 0.000 0.996 533 Y CA -0.816 57.266 58.100 -0.029 0.000 1.260 533 Y CB 0.245 38.685 38.460 -0.033 0.000 1.108 533 Y HN 0.682 nan 8.280 nan 0.000 0.509 534 T N 3.503 118.085 114.554 0.046 0.000 2.871 534 T HA 0.104 4.454 4.350 -0.000 0.000 0.296 534 T C 0.717 175.442 174.700 0.042 0.000 0.998 534 T CA -0.122 61.992 62.100 0.024 0.000 1.162 534 T CB 0.199 69.060 68.868 -0.012 0.000 0.947 534 T HN 0.264 nan 8.240 nan 0.000 0.536 538 D N 0.927 121.276 120.400 -0.084 0.000 2.228 538 D HA -0.180 4.460 4.640 -0.000 0.000 0.203 538 D C 1.557 177.824 176.300 -0.054 0.000 0.988 538 D CA 1.431 55.378 54.000 -0.089 0.000 0.864 538 D CB 0.299 41.026 40.800 -0.120 0.000 0.928 538 D HN 0.390 nan 8.370 nan 0.000 0.469 539 Q N 0.604 120.379 119.800 -0.041 0.000 2.123 539 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 539 Q C 1.032 177.028 176.000 -0.007 0.000 0.966 539 Q CA 1.384 57.174 55.803 -0.022 0.000 0.845 539 Q CB -0.028 28.700 28.738 -0.018 0.000 0.907 539 Q HN 0.163 nan 8.270 nan 0.000 0.439 540 D N -0.943 119.452 120.400 -0.008 0.000 2.149 540 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 540 D C 1.856 178.163 176.300 0.012 0.000 0.972 540 D CA 0.859 54.862 54.000 0.006 0.000 0.835 540 D CB -0.194 40.608 40.800 0.003 0.000 0.966 540 D HN 0.126 nan 8.370 nan 0.000 0.476 541 V N 0.982 120.890 119.914 -0.010 0.000 2.261 541 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 541 V C 2.283 178.385 176.094 0.015 0.000 1.047 541 V CA 1.640 63.929 62.300 -0.019 0.000 1.015 541 V CB -0.391 31.396 31.823 -0.059 0.000 0.642 541 V HN 0.112 nan 8.190 nan 0.000 0.446 542 K N 0.040 120.447 120.400 0.011 0.000 2.218 542 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 542 K C 2.101 178.741 176.600 0.066 0.000 1.046 542 K CA 1.645 57.953 56.287 0.035 0.000 0.933 542 K CB -0.287 32.224 32.500 0.017 0.000 0.728 542 K HN 0.523 nan 8.250 nan 0.000 0.454 543 N N 0.609 119.345 118.700 0.060 0.000 2.083 543 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 543 N C 1.818 177.402 175.510 0.123 0.000 1.047 543 N CA 0.896 53.990 53.050 0.074 0.000 0.845 543 N CB -0.033 38.486 38.487 0.053 0.000 1.025 543 N HN 0.057 nan 8.380 nan 0.000 0.428 544 L N 1.297 122.607 121.223 0.146 0.000 2.103 544 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 544 L C 2.343 179.450 176.870 0.394 0.000 1.080 544 L CA 1.105 56.098 54.840 0.255 0.000 0.764 544 L CB -0.297 41.910 42.059 0.247 0.000 0.890 544 L HN 0.315 nan 8.230 nan 0.000 0.435 545 I N -0.843 119.927 120.570 0.334 0.000 2.315 545 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 545 I C 2.092 178.388 176.117 0.297 0.000 1.117 545 I CA 1.258 62.801 61.300 0.406 0.000 1.404 545 I CB -0.299 37.868 38.000 0.279 0.000 1.071 545 I HN 0.256 nan 8.210 nan 0.000 0.419 546 D N 0.910 121.422 120.400 0.187 0.000 2.149 546 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 546 D C 2.350 178.712 176.300 0.103 0.000 0.972 546 D CA 0.947 55.018 54.000 0.119 0.000 0.835 546 D CB 0.013 40.859 40.800 0.077 0.000 0.966 546 D HN 0.154 nan 8.370 nan 0.000 0.476 547 L N -0.314 120.979 121.223 0.118 0.000 1.978 547 L HA -0.271 4.069 4.340 -0.000 0.000 0.218 547 L C 2.339 179.243 176.870 0.057 0.000 1.075 547 L CA 1.680 56.569 54.840 0.082 0.000 0.767 547 L CB -0.778 41.345 42.059 0.106 0.000 0.890 547 L HN 0.201 nan 8.230 nan 0.000 0.434 548 Y N 0.914 121.188 120.300 -0.043 0.000 2.128 548 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 548 Y C 2.437 178.257 175.900 -0.135 0.000 1.154 548 Y CA 1.652 59.650 58.100 -0.170 0.000 1.149 548 Y CB -0.115 38.144 38.460 -0.335 0.000 0.976 548 Y HN 0.010 nan 8.280 nan 0.000 0.505 549 K N 0.104 120.583 120.400 0.132 0.000 2.574 549 K HA -0.085 4.235 4.320 -0.000 0.000 0.193 549 K C 0.963 177.525 176.600 -0.065 0.000 1.035 549 K CA 0.807 57.087 56.287 -0.011 0.000 0.982 549 K CB -0.009 32.482 32.500 -0.015 0.000 0.795 549 K HN 0.350 nan 8.250 nan 0.000 0.491 550 K N -0.020 120.339 120.400 -0.069 0.000 2.402 550 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 550 K C -0.306 176.220 176.600 -0.123 0.000 1.056 550 K CA -0.048 56.194 56.287 -0.076 0.000 1.069 550 K CB 0.747 33.225 32.500 -0.036 0.000 0.888 550 K HN -0.021 nan 8.250 nan 0.000 0.546 551 K N 0.632 120.903 120.400 -0.215 0.000 3.104 551 K HA -0.219 4.101 4.320 -0.000 0.000 0.285 551 K C -0.316 176.172 176.600 -0.187 0.000 1.136 551 K CA 1.174 57.289 56.287 -0.287 0.000 0.842 551 K CB -1.487 30.867 32.500 -0.242 0.000 1.217 551 K HN 0.168 nan 8.250 nan 0.000 0.467 552 D N 1.629 121.955 120.400 -0.125 0.000 2.662 552 D HA 0.000 4.640 4.640 -0.000 0.000 0.228 552 D C 1.147 177.406 176.300 -0.068 0.000 1.093 552 D CA -0.081 53.874 54.000 -0.075 0.000 1.075 552 D CB 0.389 41.166 40.800 -0.037 0.000 1.122 552 D HN 0.075 nan 8.370 nan 0.000 0.475 553 R N 1.337 121.781 120.500 -0.092 0.000 2.249 553 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 553 R C 1.567 177.850 176.300 -0.028 0.000 1.121 553 R CA 0.577 56.633 56.100 -0.072 0.000 0.997 553 R CB -0.448 29.803 30.300 -0.081 0.000 0.867 553 R HN 0.368 nan 8.270 nan 0.000 0.465 554 E N 1.411 121.595 120.200 -0.026 0.000 2.015 554 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 554 E C 1.627 178.230 176.600 0.004 0.000 0.991 554 E CA 1.346 57.740 56.400 -0.011 0.000 0.802 554 E CB 0.044 29.736 29.700 -0.014 0.000 0.759 554 E HN -0.038 nan 8.360 nan 0.000 0.447 555 K N 0.310 120.714 120.400 0.007 0.000 2.057 555 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 555 K C 2.358 178.984 176.600 0.044 0.000 1.049 555 K CA 1.014 57.315 56.287 0.022 0.000 0.931 555 K CB -0.560 31.953 32.500 0.022 0.000 0.714 555 K HN 0.293 nan 8.250 nan 0.000 0.440 556 I N 2.153 122.754 120.570 0.053 0.000 2.185 556 I HA -0.361 3.809 4.170 -0.000 0.000 0.246 556 I C 1.716 177.892 176.117 0.098 0.000 1.088 556 I CA 1.309 62.669 61.300 0.100 0.000 1.347 556 I CB -0.379 37.677 38.000 0.094 0.000 1.041 556 I HN 0.222 nan 8.210 nan 0.000 0.415 557 N N 1.058 119.795 118.700 0.061 0.000 2.216 557 N HA -0.087 4.652 4.740 -0.000 0.000 0.183 557 N C 1.909 177.444 175.510 0.042 0.000 1.017 557 N CA 1.425 54.506 53.050 0.051 0.000 0.861 557 N CB -0.351 38.155 38.487 0.030 0.000 0.986 557 N HN 0.357 nan 8.380 nan 0.000 0.428 558 A N 1.067 123.909 122.820 0.035 0.000 1.858 558 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 558 A C 2.440 180.043 177.584 0.031 0.000 1.190 558 A CA 2.049 54.102 52.037 0.027 0.000 0.617 558 A CB -1.179 17.834 19.000 0.021 0.000 0.827 558 A HN 0.269 nan 8.150 nan 0.000 0.443 559 T N -0.119 114.461 114.554 0.044 0.000 2.643 559 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 559 T C 2.049 176.775 174.700 0.044 0.000 1.045 559 T CA 2.056 64.183 62.100 0.045 0.000 1.155 559 T CB -0.824 68.081 68.868 0.063 0.000 0.863 559 T HN 0.555 nan 8.240 nan 0.000 0.420 560 T N 2.088 116.679 114.554 0.062 0.000 2.624 560 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 560 T C 1.992 176.713 174.700 0.035 0.000 1.050 560 T CA 1.757 63.891 62.100 0.057 0.000 1.163 560 T CB -0.377 68.536 68.868 0.075 0.000 0.861 560 T HN 0.423 nan 8.240 nan 0.000 0.443 561 K N 1.119 121.537 120.400 0.031 0.000 2.103 561 K HA 0.101 4.421 4.320 -0.000 0.000 0.207 561 K C 1.408 178.015 176.600 0.011 0.000 1.048 561 K CA 0.705 57.003 56.287 0.018 0.000 0.930 561 K CB -0.256 32.254 32.500 0.016 0.000 0.716 561 K HN 0.414 nan 8.250 nan 0.000 0.444 565 N N 1.784 120.477 118.700 -0.013 0.000 2.220 565 N HA 0.013 4.753 4.740 -0.000 0.000 0.182 565 N C 1.772 177.259 175.510 -0.038 0.000 1.023 565 N CA 1.791 54.828 53.050 -0.021 0.000 0.856 565 N CB -0.015 38.462 38.487 -0.018 0.000 0.997 565 N HN 0.196 nan 8.380 nan 0.000 0.429 566 S N 1.971 117.646 115.700 -0.041 0.000 2.351 566 S HA -0.065 4.405 4.470 -0.000 0.000 0.220 566 S C 2.201 176.746 174.600 -0.092 0.000 1.035 566 S CA 0.843 59.007 58.200 -0.060 0.000 1.031 566 S CB -0.650 62.521 63.200 -0.048 0.000 0.928 566 S HN 0.218 nan 8.310 nan 0.000 0.433 567 L N 1.345 122.515 121.223 -0.089 0.000 2.034 567 L HA -0.289 4.051 4.340 -0.000 0.000 0.217 567 L C 2.876 179.659 176.870 -0.145 0.000 1.077 567 L CA 1.776 56.532 54.840 -0.140 0.000 0.769 567 L CB -0.650 41.379 42.059 -0.050 0.000 0.890 567 L HN 0.318 nan 8.230 nan 0.000 0.435 568 Q N 0.404 120.161 119.800 -0.072 0.000 2.152 568 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 568 Q C 1.920 177.882 176.000 -0.063 0.000 0.985 568 Q CA 1.915 57.689 55.803 -0.047 0.000 0.863 568 Q CB -0.116 28.607 28.738 -0.025 0.000 0.904 568 Q HN 0.514 nan 8.270 nan 0.000 0.422 569 E N -0.333 119.820 120.200 -0.079 0.000 2.072 569 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 569 E C 1.948 178.493 176.600 -0.092 0.000 0.982 569 E CA 1.024 57.382 56.400 -0.070 0.000 0.803 569 E CB -0.016 29.643 29.700 -0.068 0.000 0.755 569 E HN 0.369 nan 8.360 nan 0.000 0.453 570 K N 0.838 121.131 120.400 -0.178 0.000 2.032 570 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 570 K C 2.175 178.662 176.600 -0.190 0.000 1.048 570 K CA 1.297 57.415 56.287 -0.282 0.000 0.927 570 K CB -0.312 31.770 32.500 -0.696 0.000 0.712 570 K HN 0.176 nan 8.250 nan 0.000 0.441 571 I N 1.805 122.279 120.570 -0.160 0.000 2.399 571 I HA -0.277 3.893 4.170 -0.000 0.000 0.254 571 I C 1.414 177.563 176.117 0.054 0.000 1.146 571 I CA 1.159 62.489 61.300 0.049 0.000 1.412 571 I CB -0.600 37.436 38.000 0.060 0.000 1.076 571 I HN 0.156 nan 8.210 nan 0.000 0.432 572 D N 0.755 121.161 120.400 0.010 0.000 2.123 572 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 572 D C 2.081 178.401 176.300 0.034 0.000 0.976 572 D CA 0.980 54.991 54.000 0.019 0.000 0.831 572 D CB -0.162 40.639 40.800 0.001 0.000 0.974 572 D HN 0.221 nan 8.370 nan 0.000 0.469 573 E N 0.934 121.155 120.200 0.035 0.000 2.058 573 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 573 E C 1.979 178.630 176.600 0.085 0.000 0.997 573 E CA 1.352 57.786 56.400 0.057 0.000 0.801 573 E CB -0.378 29.359 29.700 0.063 0.000 0.746 573 E HN 0.187 nan 8.360 nan 0.000 0.450 574 A N 0.875 123.770 122.820 0.124 0.000 1.948 574 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 574 A C 2.030 179.668 177.584 0.091 0.000 1.177 574 A CA 1.862 53.986 52.037 0.145 0.000 0.636 574 A CB -0.539 18.594 19.000 0.221 0.000 0.815 574 A HN 0.181 nan 8.150 nan 0.000 0.449 575 E N -0.223 120.020 120.200 0.072 0.000 2.046 575 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 575 E C 2.225 178.850 176.600 0.041 0.000 0.982 575 E CA 1.414 57.843 56.400 0.048 0.000 0.800 575 E CB -0.441 29.282 29.700 0.038 0.000 0.756 575 E HN 0.821 nan 8.360 nan 0.000 0.449 576 Q N 0.241 120.066 119.800 0.042 0.000 2.170 576 Q HA -0.135 4.204 4.340 -0.000 0.000 0.203 576 Q C 2.162 178.187 176.000 0.042 0.000 0.976 576 Q CA 0.721 56.546 55.803 0.037 0.000 0.858 576 Q CB -0.086 28.673 28.738 0.035 0.000 0.907 576 Q HN 0.084 nan 8.270 nan 0.000 0.433 577 L N 0.452 121.707 121.223 0.054 0.000 2.005 577 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 577 L C 2.012 178.913 176.870 0.051 0.000 1.072 577 L CA 1.422 56.298 54.840 0.061 0.000 0.744 577 L CB -0.823 41.285 42.059 0.082 0.000 0.895 577 L HN 0.271 nan 8.230 nan 0.000 0.433 578 L N -0.225 121.027 121.223 0.047 0.000 2.127 578 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 578 L C 2.411 179.294 176.870 0.022 0.000 1.089 578 L CA 2.004 56.862 54.840 0.030 0.000 0.757 578 L CB -1.217 40.856 42.059 0.022 0.000 0.899 578 L HN 0.278 nan 8.230 nan 0.000 0.434 579 A N -0.069 122.766 122.820 0.025 0.000 1.841 579 A HA -0.266 4.053 4.320 -0.000 0.000 0.216 579 A C 2.315 179.911 177.584 0.019 0.000 1.199 579 A CA 2.253 54.301 52.037 0.019 0.000 0.621 579 A CB -0.604 18.409 19.000 0.021 0.000 0.835 579 A HN 0.533 nan 8.150 nan 0.000 0.445 580 K N -0.254 120.161 120.400 0.025 0.000 2.147 580 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 580 K C 2.245 178.859 176.600 0.023 0.000 1.049 580 K CA 0.994 57.296 56.287 0.024 0.000 0.936 580 K CB -0.337 32.180 32.500 0.029 0.000 0.722 580 K HN 0.460 nan 8.250 nan 0.000 0.446 581 A N 2.197 125.033 122.820 0.025 0.000 1.877 581 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 581 A C 1.899 179.488 177.584 0.008 0.000 1.186 581 A CA 1.583 53.632 52.037 0.020 0.000 0.620 581 A CB -0.299 18.714 19.000 0.022 0.000 0.822 581 A HN 0.205 nan 8.150 nan 0.000 0.443 582 K N -0.168 120.235 120.400 0.005 0.000 2.057 582 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 582 K C 1.452 178.054 176.600 0.003 0.000 1.049 582 K CA 0.525 56.812 56.287 -0.000 0.000 0.931 582 K CB -0.565 31.935 32.500 -0.000 0.000 0.714 582 K HN 0.465 nan 8.250 nan 0.000 0.440 586 N N 1.403 120.101 118.700 -0.003 0.000 2.508 586 N HA 0.042 4.782 4.740 -0.000 0.000 0.253 586 N C 1.185 176.674 175.510 -0.035 0.000 1.145 586 N CA 0.193 53.239 53.050 -0.006 0.000 0.973 586 N CB 0.795 39.290 38.487 0.013 0.000 1.305 586 N HN 0.177 nan 8.380 nan 0.000 0.506 587 E N 3.739 123.911 120.200 -0.045 0.000 2.065 587 E HA -0.274 4.076 4.350 -0.000 0.000 0.201 587 E C 0.871 177.379 176.600 -0.154 0.000 1.016 587 E CA 1.780 58.133 56.400 -0.078 0.000 0.818 587 E CB -0.049 29.614 29.700 -0.062 0.000 0.749 587 E HN 0.601 nan 8.360 nan 0.000 0.453 588 N N 0.337 118.927 118.700 -0.183 0.000 2.013 588 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 588 N C 1.857 177.060 175.510 -0.511 0.000 1.051 588 N CA 1.696 54.490 53.050 -0.427 0.000 0.851 588 N CB -0.820 37.526 38.487 -0.236 0.000 1.044 588 N HN 0.321 nan 8.380 nan 0.000 0.422 589 A N 2.336 125.072 122.820 -0.141 0.000 1.894 589 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 589 A C 2.371 179.934 177.584 -0.036 0.000 1.237 589 A CA 1.853 53.908 52.037 0.029 0.000 0.660 589 A CB -1.229 17.807 19.000 0.061 0.000 0.835 589 A HN 0.304 nan 8.150 nan 0.000 0.461 590 I N -0.486 120.042 120.570 -0.071 0.000 2.091 590 I HA -0.389 3.781 4.170 -0.000 0.000 0.240 590 I C 2.606 178.659 176.117 -0.107 0.000 1.046 590 I CA 2.329 63.588 61.300 -0.069 0.000 1.306 590 I CB -0.720 37.240 38.000 -0.068 0.000 1.018 590 I HN 0.521 nan 8.210 nan 0.000 0.404 591 E N -0.202 119.875 120.200 -0.204 0.000 2.110 591 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 591 E C 2.193 178.691 176.600 -0.170 0.000 0.988 591 E CA 1.485 57.756 56.400 -0.216 0.000 0.804 591 E CB -0.274 29.261 29.700 -0.274 0.000 0.745 591 E HN 0.613 nan 8.360 nan 0.000 0.458 592 Y N 0.893 121.174 120.300 -0.032 0.000 2.200 592 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 592 Y C 2.680 178.511 175.900 -0.114 0.000 1.137 592 Y CA 0.263 58.354 58.100 -0.016 0.000 1.163 592 Y CB -0.209 38.333 38.460 0.137 0.000 0.988 592 Y HN 0.074 nan 8.280 nan 0.000 0.518 593 A N 0.140 123.019 122.820 0.098 0.000 1.858 593 A HA -0.306 4.014 4.320 -0.000 0.000 0.216 593 A C 2.066 179.625 177.584 -0.041 0.000 1.190 593 A CA 2.021 54.087 52.037 0.047 0.000 0.617 593 A CB -0.836 18.195 19.000 0.051 0.000 0.827 593 A HN 0.395 nan 8.150 nan 0.000 0.443 594 Q N 0.076 119.829 119.800 -0.077 0.000 2.181 594 Q HA -0.070 4.270 4.340 -0.000 0.000 0.205 594 Q C 1.882 177.761 176.000 -0.202 0.000 0.980 594 Q CA 2.087 57.828 55.803 -0.103 0.000 0.862 594 Q CB -1.070 27.612 28.738 -0.092 0.000 0.905 594 Q HN 0.536 nan 8.270 nan 0.000 0.429 595 G N -0.244 108.321 108.800 -0.392 0.000 2.418 595 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 595 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 595 G C 1.465 175.970 174.900 -0.657 0.000 1.158 595 G CA 1.047 45.644 45.100 -0.837 0.000 0.771 595 G HN 0.531 nan 8.290 nan 0.000 0.545 596 A N 1.054 123.628 122.820 -0.410 0.000 1.858 596 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 596 A C 2.401 179.859 177.584 -0.210 0.000 1.190 596 A CA 1.430 53.337 52.037 -0.217 0.000 0.617 596 A CB -0.478 18.506 19.000 -0.028 0.000 0.827 596 A HN 0.367 nan 8.150 nan 0.000 0.443 597 I N 0.265 120.813 120.570 -0.037 0.000 2.113 597 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 597 I C 1.934 178.069 176.117 0.029 0.000 1.064 597 I CA 1.908 63.248 61.300 0.067 0.000 1.320 597 I CB -0.708 37.315 38.000 0.039 0.000 1.028 597 I HN 0.318 nan 8.210 nan 0.000 0.406 598 D N 0.445 120.819 120.400 -0.043 0.000 2.144 598 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 598 D C 2.160 178.448 176.300 -0.019 0.000 0.984 598 D CA 1.022 55.005 54.000 -0.030 0.000 0.834 598 D CB -0.286 40.485 40.800 -0.048 0.000 0.955 598 D HN 0.362 nan 8.370 nan 0.000 0.465 599 E N 0.257 120.434 120.200 -0.038 0.000 2.047 599 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 599 E C 2.318 178.939 176.600 0.035 0.000 0.987 599 E CA 0.621 57.036 56.400 0.026 0.000 0.799 599 E CB -0.548 29.176 29.700 0.040 0.000 0.752 599 E HN 0.561 nan 8.360 nan 0.000 0.449 600 Y N 1.363 121.712 120.300 0.082 0.000 2.145 600 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 600 Y C 2.568 178.475 175.900 0.011 0.000 1.145 600 Y CA 1.003 59.136 58.100 0.056 0.000 1.148 600 Y CB -0.058 38.434 38.460 0.053 0.000 0.981 600 Y HN 0.000 nan 8.280 nan 0.000 0.507 601 K N 0.204 120.696 120.400 0.153 0.000 2.044 601 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 601 K C 2.402 178.998 176.600 -0.006 0.000 1.049 601 K CA 1.230 57.554 56.287 0.061 0.000 0.927 601 K CB -0.458 32.063 32.500 0.035 0.000 0.713 601 K HN 0.295 nan 8.250 nan 0.000 0.443 602 A N 1.521 124.285 122.820 -0.093 0.000 1.940 602 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 602 A C 2.368 179.816 177.584 -0.227 0.000 1.176 602 A CA 2.035 53.903 52.037 -0.282 0.000 0.631 602 A CB -0.674 17.908 19.000 -0.698 0.000 0.814 602 A HN 0.381 nan 8.150 nan 0.000 0.446 603 A N -0.122 122.656 122.820 -0.071 0.000 1.898 603 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 603 A C 2.112 179.736 177.584 0.067 0.000 1.181 603 A CA 1.390 53.475 52.037 0.080 0.000 0.620 603 A CB -0.593 18.520 19.000 0.188 0.000 0.819 603 A HN 0.493 nan 8.150 nan 0.000 0.442 604 I N -0.042 120.560 120.570 0.054 0.000 2.091 604 I HA -0.345 3.825 4.170 -0.000 0.000 0.239 604 I C 2.468 178.600 176.117 0.025 0.000 1.061 604 I CA 1.939 63.262 61.300 0.038 0.000 1.317 604 I CB -0.552 37.468 38.000 0.032 0.000 1.031 604 I HN 0.463 nan 8.210 nan 0.000 0.401 605 N N 1.004 119.712 118.700 0.013 0.000 2.091 605 N HA -0.253 4.487 4.740 -0.000 0.000 0.193 605 N C 1.455 176.982 175.510 0.029 0.000 1.021 605 N CA 1.987 55.044 53.050 0.012 0.000 0.862 605 N CB -0.157 38.334 38.487 0.006 0.000 1.018 605 N HN 0.300 nan 8.380 nan 0.000 0.429 606 D N -0.344 120.104 120.400 0.079 0.000 2.183 606 D HA -0.051 4.589 4.640 -0.000 0.000 0.203 606 D C 1.990 178.343 176.300 0.089 0.000 0.969 606 D CA 0.389 54.498 54.000 0.181 0.000 0.842 606 D CB -0.061 40.897 40.800 0.264 0.000 0.957 606 D HN 0.352 nan 8.370 nan 0.000 0.484 607 L N 0.702 121.957 121.223 0.053 0.000 2.046 607 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 607 L C 2.578 179.457 176.870 0.014 0.000 1.077 607 L CA 1.196 56.056 54.840 0.032 0.000 0.747 607 L CB -0.268 41.812 42.059 0.033 0.000 0.896 607 L HN -0.002 nan 8.230 nan 0.000 0.432 608 Q N -0.237 119.559 119.800 -0.006 0.000 2.020 608 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 608 Q C 2.234 178.185 176.000 -0.082 0.000 0.982 608 Q CA 1.426 57.214 55.803 -0.025 0.000 0.838 608 Q CB -0.022 28.702 28.738 -0.024 0.000 0.899 608 Q HN 0.340 nan 8.270 nan 0.000 0.423 609 K N 0.370 120.650 120.400 -0.201 0.000 2.152 609 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 609 K C 1.998 178.394 176.600 -0.339 0.000 1.048 609 K CA 1.309 57.333 56.287 -0.438 0.000 0.933 609 K CB -0.380 31.476 32.500 -1.074 0.000 0.721 609 K HN 0.204 nan 8.250 nan 0.000 0.447 610 A N 1.784 124.507 122.820 -0.162 0.000 1.898 610 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 610 A C 2.500 180.272 177.584 0.313 0.000 1.181 610 A CA 1.718 53.814 52.037 0.098 0.000 0.620 610 A CB -0.604 18.421 19.000 0.041 0.000 0.819 610 A HN 0.303 nan 8.150 nan 0.000 0.442 611 A N -0.509 122.434 122.820 0.205 0.000 2.024 611 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 611 A C 1.931 179.593 177.584 0.131 0.000 1.164 611 A CA 1.691 53.847 52.037 0.199 0.000 0.643 611 A CB -0.500 18.567 19.000 0.113 0.000 0.806 611 A HN 0.683 nan 8.150 nan 0.000 0.451 612 Q N -0.359 119.488 119.800 0.078 0.000 2.320 612 Q HA 0.086 4.426 4.340 -0.000 0.000 0.201 612 Q C -0.117 175.928 176.000 0.075 0.000 0.910 612 Q CA -0.025 55.805 55.803 0.045 0.000 0.946 612 Q CB 0.266 29.000 28.738 -0.006 0.000 1.062 612 Q HN 0.583 nan 8.270 nan 0.000 0.503 613 Q N 0.886 120.778 119.800 0.155 0.000 2.221 613 Q HA 0.091 4.431 4.340 -0.000 0.000 0.242 613 Q C -0.029 176.106 176.000 0.225 0.000 0.940 613 Q CA 0.145 56.066 55.803 0.197 0.000 0.896 613 Q CB 1.230 30.140 28.738 0.288 0.000 1.226 613 Q HN 0.243 nan 8.270 nan 0.000 0.463 614 D N -1.777 118.749 120.400 0.210 0.000 2.562 614 D HA 0.019 4.659 4.640 -0.000 0.000 0.246 614 D C -0.612 175.845 176.300 0.262 0.000 1.347 614 D CA -0.248 53.885 54.000 0.221 0.000 0.800 614 D CB 0.292 41.139 40.800 0.077 0.000 1.111 614 D HN 0.232 nan 8.370 nan 0.000 0.508 615 D N 0.420 120.972 120.400 0.253 0.000 2.280 615 D HA 0.036 4.676 4.640 -0.000 0.000 0.243 615 D C 0.671 177.150 176.300 0.298 0.000 1.129 615 D CA -0.556 53.592 54.000 0.246 0.000 0.848 615 D CB 0.714 41.620 40.800 0.176 0.000 1.107 615 D HN -0.117 nan 8.370 nan 0.000 0.471 616 Y N 4.109 124.510 120.300 0.167 0.000 2.053 616 Y HA -0.214 4.336 4.550 -0.000 0.000 0.277 616 Y C 1.199 177.118 175.900 0.033 0.000 1.159 616 Y CA 1.747 59.864 58.100 0.028 0.000 1.125 616 Y CB -0.669 37.854 38.460 0.105 0.000 0.969 616 Y HN 0.473 nan 8.280 nan 0.000 0.492 620 L N 1.432 122.477 121.223 -0.296 0.000 2.043 620 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 620 L C 1.834 178.521 176.870 -0.304 0.000 1.075 620 L CA 1.974 56.579 54.840 -0.392 0.000 0.752 620 L CB -0.780 41.019 42.059 -0.433 0.000 0.891 620 L HN 0.299 nan 8.230 nan 0.000 0.432 621 N N -0.811 117.777 118.700 -0.186 0.000 2.142 621 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 621 N C 1.785 177.169 175.510 -0.210 0.000 1.023 621 N CA 1.372 54.325 53.050 -0.161 0.000 0.852 621 N CB -0.403 38.030 38.487 -0.090 0.000 0.998 621 N HN 0.285 nan 8.380 nan 0.000 0.424 622 Y N 0.526 120.762 120.300 -0.107 0.000 2.263 622 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 622 Y C 2.033 177.845 175.900 -0.145 0.000 1.130 622 Y CA 0.361 58.417 58.100 -0.073 0.000 1.179 622 Y CB -0.307 38.133 38.460 -0.032 0.000 0.998 622 Y HN -0.021 nan 8.280 nan 0.000 0.532 623 L N 0.646 121.778 121.223 -0.152 0.000 1.970 623 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 623 L C 2.210 178.958 176.870 -0.204 0.000 1.071 623 L CA 1.791 56.477 54.840 -0.256 0.000 0.751 623 L CB -1.291 40.471 42.059 -0.496 0.000 0.889 623 L HN 0.307 nan 8.230 nan 0.000 0.432 624 N N -0.754 117.770 118.700 -0.293 0.000 2.104 624 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 624 N C 1.755 177.090 175.510 -0.291 0.000 1.024 624 N CA 1.358 54.188 53.050 -0.366 0.000 0.853 624 N CB 0.126 38.224 38.487 -0.648 0.000 1.008 624 N HN 0.413 nan 8.380 nan 0.000 0.424 625 A N 1.050 123.740 122.820 -0.217 0.000 1.917 625 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 625 A C 2.399 180.048 177.584 0.109 0.000 1.182 625 A CA 2.094 54.120 52.037 -0.018 0.000 0.633 625 A CB -0.975 18.061 19.000 0.059 0.000 0.819 625 A HN 0.507 nan 8.150 nan 0.000 0.448 626 A N 0.731 123.602 122.820 0.085 0.000 1.877 626 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 626 A C 2.083 179.735 177.584 0.113 0.000 1.186 626 A CA 2.059 54.175 52.037 0.132 0.000 0.620 626 A CB -0.553 18.485 19.000 0.064 0.000 0.822 626 A HN 0.708 nan 8.150 nan 0.000 0.443 627 K N -0.514 119.902 120.400 0.027 0.000 2.026 627 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 627 K C 1.725 178.368 176.600 0.070 0.000 1.048 627 K CA 1.339 57.646 56.287 0.034 0.000 0.929 627 K CB -0.246 32.243 32.500 -0.018 0.000 0.713 627 K HN 0.093 nan 8.250 nan 0.000 0.439 628 K N 1.319 121.740 120.400 0.034 0.000 2.044 628 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 628 K C 2.112 178.756 176.600 0.072 0.000 1.049 628 K CA 1.969 58.294 56.287 0.063 0.000 0.927 628 K CB -0.958 31.521 32.500 -0.035 0.000 0.713 628 K HN 0.481 nan 8.250 nan 0.000 0.443 629 H N 0.359 119.498 119.070 0.114 0.000 2.387 629 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 629 H C 1.192 176.588 175.328 0.113 0.000 1.099 629 H CA 1.040 57.157 56.048 0.115 0.000 1.315 629 H CB 0.155 29.982 29.762 0.108 0.000 1.380 629 H HN 0.291 nan 8.280 nan 0.000 0.513 633 G N 0.691 109.456 108.800 -0.059 0.000 2.446 633 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 633 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 633 G C 1.012 175.809 174.900 -0.171 0.000 1.168 633 G CA 1.736 46.596 45.100 -0.402 0.000 0.771 633 G HN 0.431 nan 8.290 nan 0.000 0.551 634 D N 0.012 120.388 120.400 -0.039 0.000 2.104 634 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 634 D C 2.179 178.427 176.300 -0.088 0.000 0.994 634 D CA 0.930 54.924 54.000 -0.010 0.000 0.830 634 D CB -0.407 40.324 40.800 -0.114 0.000 0.959 634 D HN 0.363 nan 8.370 nan 0.000 0.452 635 Y N 0.046 120.258 120.300 -0.146 0.000 2.114 635 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 635 Y C 2.411 178.196 175.900 -0.192 0.000 1.165 635 Y CA 0.905 58.863 58.100 -0.237 0.000 1.148 635 Y CB -0.936 37.287 38.460 -0.394 0.000 0.972 635 Y HN 0.084 nan 8.280 nan 0.000 0.504 636 Y N -0.591 119.729 120.300 0.033 0.000 2.207 636 Y HA -0.213 4.337 4.550 -0.000 0.000 0.287 636 Y C 2.667 178.569 175.900 0.004 0.000 1.156 636 Y CA 1.381 59.472 58.100 -0.016 0.000 1.182 636 Y CB -1.036 37.410 38.460 -0.023 0.000 0.979 636 Y HN 0.091 nan 8.280 nan 0.000 0.521 637 V N -1.628 118.396 119.914 0.184 0.000 2.548 637 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 637 V C 1.948 178.101 176.094 0.098 0.000 1.055 637 V CA 1.984 64.378 62.300 0.155 0.000 1.065 637 V CB -0.533 31.401 31.823 0.184 0.000 0.681 637 V HN 0.345 nan 8.190 nan 0.000 0.462 638 N N 1.521 120.255 118.700 0.057 0.000 2.084 638 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 638 N C 2.058 177.562 175.510 -0.010 0.000 1.030 638 N CA 1.986 55.047 53.050 0.017 0.000 0.849 638 N CB -0.365 38.123 38.487 0.001 0.000 1.012 638 N HN 0.641 nan 8.380 nan 0.000 0.423 639 A N 1.364 124.146 122.820 -0.064 0.000 1.865 639 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 639 A C 2.418 179.974 177.584 -0.047 0.000 1.191 639 A CA 2.202 54.101 52.037 -0.230 0.000 0.623 639 A CB -0.918 17.727 19.000 -0.593 0.000 0.826 639 A HN 0.357 nan 8.150 nan 0.000 0.444 640 A N -0.528 122.369 122.820 0.128 0.000 1.902 640 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 640 A C 2.258 179.934 177.584 0.154 0.000 1.181 640 A CA 1.822 54.014 52.037 0.257 0.000 0.623 640 A CB -0.511 18.630 19.000 0.235 0.000 0.818 640 A HN 0.588 nan 8.150 nan 0.000 0.443 641 R N -0.123 120.437 120.500 0.100 0.000 2.081 641 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 641 R C 2.061 178.398 176.300 0.061 0.000 1.131 641 R CA 1.962 58.105 56.100 0.072 0.000 0.960 641 R CB -0.253 30.079 30.300 0.054 0.000 0.856 641 R HN 0.486 nan 8.270 nan 0.000 0.436 642 K N -0.067 120.362 120.400 0.048 0.000 2.057 642 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 642 K C 2.084 178.728 176.600 0.074 0.000 1.049 642 K CA 1.431 57.744 56.287 0.043 0.000 0.931 642 K CB -0.156 32.353 32.500 0.015 0.000 0.714 642 K HN 0.266 nan 8.250 nan 0.000 0.440 643 A N 1.218 124.112 122.820 0.123 0.000 1.883 643 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 643 A C 2.104 179.752 177.584 0.107 0.000 1.186 643 A CA 1.397 53.532 52.037 0.163 0.000 0.624 643 A CB -0.710 18.468 19.000 0.297 0.000 0.822 643 A HN 0.178 nan 8.150 nan 0.000 0.444 644 L N -0.418 120.861 121.223 0.094 0.000 2.083 644 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 644 L C 1.159 178.058 176.870 0.048 0.000 1.083 644 L CA 1.036 55.915 54.840 0.065 0.000 0.752 644 L CB -0.478 41.617 42.059 0.060 0.000 0.899 644 L HN 0.345 nan 8.230 nan 0.000 0.433 645 N N 0.340 119.066 118.700 0.044 0.000 2.313 645 N HA 0.104 4.844 4.740 -0.000 0.000 0.207 645 N C 0.838 176.359 175.510 0.019 0.000 1.141 645 N CA 0.820 53.886 53.050 0.026 0.000 0.830 645 N CB 0.677 39.174 38.487 0.017 0.000 1.008 645 N HN 0.355 nan 8.380 nan 0.000 0.481 646 G N 1.320 110.139 108.800 0.032 0.000 2.248 646 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.263 646 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.263 646 G C -0.567 174.348 174.900 0.025 0.000 1.082 646 G CA -0.047 45.069 45.100 0.028 0.000 0.863 646 G HN 0.351 nan 8.290 nan 0.000 0.495 647 D N -0.305 120.122 120.400 0.046 0.000 2.552 647 D HA 0.287 4.927 4.640 -0.000 0.000 0.285 647 D C 1.335 177.688 176.300 0.088 0.000 1.206 647 D CA -0.664 53.374 54.000 0.064 0.000 0.826 647 D CB 0.349 41.188 40.800 0.066 0.000 1.179 647 D HN 0.108 nan 8.370 nan 0.000 0.508 648 L N 2.009 123.290 121.223 0.097 0.000 2.291 648 L HA 0.081 4.421 4.340 -0.000 0.000 0.214 648 L C 1.712 178.639 176.870 0.095 0.000 1.120 648 L CA 1.641 56.545 54.840 0.108 0.000 0.799 648 L CB 0.127 42.250 42.059 0.106 0.000 0.925 648 L HN 0.230 nan 8.230 nan 0.000 0.446 649 E N -1.147 119.111 120.200 0.098 0.000 2.033 649 E HA -0.244 4.106 4.350 -0.000 0.000 0.189 649 E C 2.018 178.624 176.600 0.010 0.000 0.979 649 E CA 1.096 57.536 56.400 0.065 0.000 0.802 649 E CB -0.188 29.576 29.700 0.107 0.000 0.763 649 E HN 0.523 nan 8.360 nan 0.000 0.449 650 Q N 0.671 120.481 119.800 0.017 0.000 2.167 650 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 650 Q C 2.079 178.027 176.000 -0.085 0.000 0.970 650 Q CA 1.243 57.002 55.803 -0.072 0.000 0.855 650 Q CB -0.090 28.601 28.738 -0.079 0.000 0.911 650 Q HN 0.265 nan 8.270 nan 0.000 0.438 651 A N 0.978 123.767 122.820 -0.052 0.000 1.908 651 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 651 A C 1.965 179.414 177.584 -0.226 0.000 1.181 651 A CA 1.719 53.679 52.037 -0.130 0.000 0.627 651 A CB -0.449 18.538 19.000 -0.021 0.000 0.818 651 A HN 0.316 nan 8.150 nan 0.000 0.445 652 K N -0.598 119.752 120.400 -0.082 0.000 2.097 652 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 652 K C 1.787 178.314 176.600 -0.122 0.000 1.049 652 K CA 1.385 57.641 56.287 -0.052 0.000 0.933 652 K CB -0.306 32.210 32.500 0.026 0.000 0.717 652 K HN 0.578 nan 8.250 nan 0.000 0.442 653 I N 1.115 121.604 120.570 -0.135 0.000 2.202 653 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 653 I C 1.654 177.629 176.117 -0.236 0.000 1.091 653 I CA 1.193 62.398 61.300 -0.159 0.000 1.368 653 I CB -0.308 37.605 38.000 -0.145 0.000 1.058 653 I HN 0.165 nan 8.210 nan 0.000 0.410 654 D N 1.189 121.439 120.400 -0.251 0.000 2.117 654 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 654 D C 2.261 178.304 176.300 -0.428 0.000 0.987 654 D CA 1.479 55.292 54.000 -0.311 0.000 0.829 654 D CB -0.138 40.551 40.800 -0.186 0.000 0.961 654 D HN 0.314 nan 8.370 nan 0.000 0.460 655 A N 1.033 123.606 122.820 -0.412 0.000 1.917 655 A HA -0.254 4.065 4.320 -0.000 0.000 0.219 655 A C 2.150 179.560 177.584 -0.291 0.000 1.182 655 A CA 2.127 53.941 52.037 -0.372 0.000 0.633 655 A CB -0.577 18.293 19.000 -0.216 0.000 0.819 655 A HN 0.195 nan 8.150 nan 0.000 0.448 656 E N 0.103 120.164 120.200 -0.231 0.000 2.077 656 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 656 E C 1.885 178.328 176.600 -0.263 0.000 0.989 656 E CA 1.594 57.886 56.400 -0.180 0.000 0.800 656 E CB -0.096 29.524 29.700 -0.134 0.000 0.746 656 E HN 0.398 nan 8.360 nan 0.000 0.452 657 K N 0.406 120.534 120.400 -0.453 0.000 2.097 657 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 657 K C 2.088 178.330 176.600 -0.596 0.000 1.050 657 K CA 1.083 56.967 56.287 -0.671 0.000 0.938 657 K CB -0.764 30.880 32.500 -1.427 0.000 0.718 657 K HN 0.245 nan 8.250 nan 0.000 0.442 658 A N 2.192 124.627 122.820 -0.642 0.000 1.859 658 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 658 A C 2.259 179.693 177.584 -0.250 0.000 1.198 658 A CA 2.539 54.248 52.037 -0.546 0.000 0.629 658 A CB -0.557 17.557 19.000 -1.476 0.000 0.830 658 A HN 0.293 nan 8.150 nan 0.000 0.446 659 K N 0.321 120.601 120.400 -0.200 0.000 2.074 659 K HA -0.200 4.119 4.320 -0.000 0.000 0.209 659 K C 1.781 178.390 176.600 0.015 0.000 1.048 659 K CA 2.272 58.559 56.287 -0.000 0.000 0.926 659 K CB -0.393 32.122 32.500 0.025 0.000 0.713 659 K HN 0.675 nan 8.250 nan 0.000 0.444 660 E N -1.011 119.186 120.200 -0.005 0.000 2.028 660 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 660 E C 2.042 178.668 176.600 0.043 0.000 0.988 660 E CA 1.444 57.853 56.400 0.014 0.000 0.799 660 E CB -0.320 29.384 29.700 0.007 0.000 0.755 660 E HN 0.338 nan 8.360 nan 0.000 0.447 661 Y N 0.959 121.218 120.300 -0.068 0.000 2.274 661 Y HA -0.190 4.359 4.550 -0.000 0.000 0.290 661 Y C 2.778 178.642 175.900 -0.060 0.000 1.145 661 Y CA 1.077 59.168 58.100 -0.014 0.000 1.203 661 Y CB -0.516 38.001 38.460 0.095 0.000 0.984 661 Y HN -0.008 nan 8.280 nan 0.000 0.533 662 S N 0.082 115.841 115.700 0.097 0.000 2.348 662 S HA -0.194 4.276 4.470 -0.000 0.000 0.221 662 S C 1.987 176.566 174.600 -0.034 0.000 1.033 662 S CA 1.599 59.806 58.200 0.011 0.000 1.010 662 S CB -0.316 62.965 63.200 0.135 0.000 0.891 662 S HN 0.507 nan 8.310 nan 0.000 0.442 663 N N 1.408 120.108 118.700 0.000 0.000 2.289 663 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 663 N C 1.595 177.075 175.510 -0.051 0.000 1.016 663 N CA 0.866 53.906 53.050 -0.017 0.000 0.872 663 N CB -0.651 37.825 38.487 -0.017 0.000 0.973 663 N HN 0.361 nan 8.380 nan 0.000 0.433 664 L N 1.261 122.443 121.223 -0.070 0.000 2.027 664 L HA 0.045 4.385 4.340 -0.000 0.000 0.206 664 L C 2.178 179.060 176.870 0.021 0.000 1.074 664 L CA 1.481 56.284 54.840 -0.061 0.000 0.745 664 L CB -1.153 40.830 42.059 -0.126 0.000 0.898 664 L HN 0.105 nan 8.230 nan 0.000 0.433 665 A N -0.096 122.689 122.820 -0.058 0.000 1.903 665 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 665 A C 2.300 179.903 177.584 0.031 0.000 1.191 665 A CA 2.493 54.470 52.037 -0.100 0.000 0.638 665 A CB -0.697 17.900 19.000 -0.671 0.000 0.823 665 A HN 0.581 nan 8.150 nan 0.000 0.451 666 K N -0.574 119.821 120.400 -0.009 0.000 2.147 666 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 666 K C 1.652 178.229 176.600 -0.039 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