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 3mx6_1_A DATA FIRST_RESID 2 DATA SEQUENCE IKIHTEKDFI KMRAAGKLAA ETLDFITDHV KPNVTTNSLN DLCHNFITSH DATA SEQUENCE NAIPAPLNYK GFPKSICTSI NHVVCHGIPN DKPLKNGDIV NIDVTVILDG DATA SEQUENCE WYGDTSRMYY VGDVAIKPKR LIQVTYDAMM KGIEVVRPGA KLGDIGYAIQ DATA SEQUENCE SYAEKHNYSV VRDYTGHGIG RVFHDKPSIL NYGRNGTGLT LKEGMFFTVE DATA SEQUENCE PMINAGNYDT ILSKLDGWTV TTRDKSLSAQ FEHTIGVTKD GFEIFTLSPK DATA SEQUENCE KLDYPPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.113 176.117 -0.007 0.000 1.063 2 I CA 0.000 61.315 61.300 0.025 0.000 1.566 2 I CB 0.000 38.022 38.000 0.036 0.000 1.214 3 K N 5.496 125.880 120.400 -0.027 0.000 2.368 3 K HA 0.454 4.774 4.320 -0.000 0.000 0.282 3 K C -0.598 175.845 176.600 -0.261 0.000 1.035 3 K CA -0.245 55.943 56.287 -0.166 0.000 0.973 3 K CB 0.872 33.237 32.500 -0.226 0.000 0.957 3 K HN 0.285 nan 8.250 nan 0.000 0.474 4 I N 4.288 124.694 120.570 -0.272 0.000 2.330 4 I HA 0.175 4.344 4.170 -0.000 0.000 0.289 4 I C 0.042 175.982 176.117 -0.295 0.000 1.001 4 I CA -0.539 60.642 61.300 -0.199 0.000 1.193 4 I CB 0.795 38.759 38.000 -0.061 0.000 1.345 4 I HN 0.597 nan 8.210 nan 0.000 0.461 5 H N 2.913 121.889 119.070 -0.157 0.000 2.496 5 H HA 0.580 5.136 4.556 -0.000 0.000 0.342 5 H C 0.659 176.062 175.328 0.124 0.000 1.170 5 H CA -0.295 55.685 56.048 -0.113 0.000 1.274 5 H CB 1.420 30.825 29.762 -0.595 0.000 1.538 5 H HN 0.615 nan 8.280 nan 0.000 0.542 6 T N -1.789 112.956 114.554 0.319 0.000 2.919 6 T HA 0.138 4.488 4.350 -0.000 0.000 0.282 6 T C 1.245 176.186 174.700 0.402 0.000 1.020 6 T CA -0.839 61.436 62.100 0.292 0.000 0.994 6 T CB 1.488 70.447 68.868 0.152 0.000 1.180 6 T HN 0.608 nan 8.240 nan 0.000 0.566 7 E N 0.754 121.066 120.200 0.186 0.000 2.130 7 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 7 E C 2.412 179.106 176.600 0.156 0.000 0.998 7 E CA 2.582 59.047 56.400 0.107 0.000 0.806 7 E CB -0.957 28.718 29.700 -0.041 0.000 0.738 7 E HN 0.794 nan 8.360 nan 0.000 0.459 8 K N 0.805 121.269 120.400 0.107 0.000 2.103 8 K HA -0.180 4.139 4.320 -0.000 0.000 0.207 8 K C 1.818 178.391 176.600 -0.045 0.000 1.048 8 K CA 1.961 58.274 56.287 0.042 0.000 0.930 8 K CB -0.966 31.571 32.500 0.062 0.000 0.716 8 K HN 0.318 nan 8.250 nan 0.000 0.444 9 D N -0.973 119.430 120.400 0.006 0.000 2.213 9 D HA 0.041 4.681 4.640 -0.000 0.000 0.205 9 D C 1.731 177.788 176.300 -0.405 0.000 0.961 9 D CA 0.536 54.325 54.000 -0.352 0.000 0.853 9 D CB -0.266 40.525 40.800 -0.015 0.000 0.967 9 D HN 0.421 nan 8.370 nan 0.000 0.496 10 F N 1.238 121.124 119.950 -0.107 0.000 2.161 10 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 10 F C 2.368 177.958 175.800 -0.350 0.000 1.089 10 F CA 0.667 58.578 58.000 -0.148 0.000 1.282 10 F CB -0.413 38.667 39.000 0.133 0.000 1.010 10 F HN -0.087 nan 8.300 nan 0.000 0.485 11 I N -0.286 120.240 120.570 -0.075 0.000 2.226 11 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 11 I C 2.341 178.275 176.117 -0.306 0.000 1.100 11 I CA 1.166 62.382 61.300 -0.139 0.000 1.374 11 I CB -0.375 37.573 38.000 -0.086 0.000 1.057 11 I HN -0.005 nan 8.210 nan 0.000 0.413 12 K N 0.129 120.228 120.400 -0.501 0.000 2.097 12 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 12 K C 2.042 178.235 176.600 -0.678 0.000 1.049 12 K CA 1.317 57.210 56.287 -0.657 0.000 0.933 12 K CB -0.278 31.482 32.500 -1.234 0.000 0.717 12 K HN 0.301 nan 8.250 nan 0.000 0.442 13 M N 0.391 119.417 119.600 -0.957 0.000 2.254 13 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 13 M C 2.030 177.757 176.300 -0.955 0.000 1.066 13 M CA 1.198 55.815 55.300 -1.139 0.000 1.123 13 M CB -0.678 30.671 32.600 -2.085 0.000 1.388 13 M HN 0.094 nan 8.290 nan 0.000 0.425 14 R N 0.053 120.133 120.500 -0.699 0.000 2.091 14 R HA -0.104 4.235 4.340 -0.000 0.000 0.238 14 R C 2.310 178.518 176.300 -0.153 0.000 1.136 14 R CA 1.652 57.626 56.100 -0.210 0.000 0.959 14 R CB -0.507 29.772 30.300 -0.035 0.000 0.856 14 R HN 0.377 nan 8.270 nan 0.000 0.437 15 A N 1.019 123.725 122.820 -0.191 0.000 1.898 15 A HA -0.038 4.281 4.320 -0.000 0.000 0.216 15 A C 2.351 179.870 177.584 -0.108 0.000 1.181 15 A CA 1.478 53.443 52.037 -0.120 0.000 0.620 15 A CB -0.603 18.329 19.000 -0.114 0.000 0.819 15 A HN 0.386 nan 8.150 nan 0.000 0.442 16 A N -0.416 122.314 122.820 -0.150 0.000 1.877 16 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 16 A C 2.405 179.938 177.584 -0.084 0.000 1.186 16 A CA 1.901 53.872 52.037 -0.110 0.000 0.620 16 A CB -1.380 17.559 19.000 -0.101 0.000 0.822 16 A HN 0.717 nan 8.150 nan 0.000 0.443 17 G N -0.435 108.307 108.800 -0.097 0.000 2.422 17 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 17 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 17 G C 1.626 176.541 174.900 0.025 0.000 1.146 17 G CA 1.218 46.316 45.100 -0.004 0.000 0.769 17 G HN 0.595 nan 8.290 nan 0.000 0.547 18 K N -0.326 120.077 120.400 0.006 0.000 2.026 18 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 18 K C 2.389 178.999 176.600 0.017 0.000 1.048 18 K CA 1.207 57.505 56.287 0.019 0.000 0.929 18 K CB -0.286 32.219 32.500 0.008 0.000 0.713 18 K HN 0.230 nan 8.250 nan 0.000 0.439 19 L N 1.066 122.286 121.223 -0.005 0.000 2.046 19 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 19 L C 2.186 179.067 176.870 0.018 0.000 1.077 19 L CA 2.079 56.916 54.840 -0.005 0.000 0.747 19 L CB -0.780 41.255 42.059 -0.040 0.000 0.896 19 L HN 0.260 nan 8.230 nan 0.000 0.432 20 A N -0.552 122.270 122.820 0.003 0.000 1.902 20 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 20 A C 2.439 180.034 177.584 0.019 0.000 1.181 20 A CA 1.852 53.894 52.037 0.009 0.000 0.623 20 A CB -1.129 17.878 19.000 0.012 0.000 0.818 20 A HN 0.566 nan 8.150 nan 0.000 0.443 21 A N -0.308 122.536 122.820 0.040 0.000 1.930 21 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 21 A C 1.874 179.463 177.584 0.009 0.000 1.175 21 A CA 1.492 53.558 52.037 0.049 0.000 0.627 21 A CB -0.477 18.573 19.000 0.084 0.000 0.815 21 A HN 0.630 nan 8.150 nan 0.000 0.443 22 E N -0.589 119.618 120.200 0.012 0.000 2.153 22 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 22 E C 1.960 178.430 176.600 -0.215 0.000 0.988 22 E CA 1.514 57.915 56.400 0.002 0.000 0.811 22 E CB -0.285 29.482 29.700 0.112 0.000 0.746 22 E HN 0.621 nan 8.360 nan 0.000 0.466 23 T N 1.511 115.912 114.554 -0.256 0.000 2.708 23 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 23 T C 1.935 176.464 174.700 -0.286 0.000 1.037 23 T CA 0.819 62.598 62.100 -0.535 0.000 1.146 23 T CB -0.153 68.599 68.868 -0.193 0.000 0.865 23 T HN 0.109 nan 8.240 nan 0.000 0.435 24 L N 0.740 121.890 121.223 -0.123 0.000 2.093 24 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 24 L C 2.451 179.279 176.870 -0.070 0.000 1.085 24 L CA 1.062 55.878 54.840 -0.040 0.000 0.755 24 L CB -0.596 41.492 42.059 0.048 0.000 0.904 24 L HN 0.158 nan 8.230 nan 0.000 0.435 25 D N 0.007 120.352 120.400 -0.090 0.000 2.097 25 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 25 D C 1.858 178.103 176.300 -0.092 0.000 0.989 25 D CA 1.240 55.183 54.000 -0.094 0.000 0.827 25 D CB -0.260 40.515 40.800 -0.041 0.000 0.966 25 D HN 0.233 nan 8.370 nan 0.000 0.456 26 F N 1.003 120.780 119.950 -0.289 0.000 2.126 26 F HA -0.174 4.351 4.527 -0.002 0.000 0.299 26 F C 2.014 177.733 175.800 -0.136 0.000 1.096 26 F CA 0.867 58.704 58.000 -0.273 0.000 1.255 26 F CB -0.286 38.308 39.000 -0.678 0.000 0.997 26 F HN -0.120 nan 8.300 nan 0.000 0.479 27 I N 0.663 120.987 120.570 -0.410 0.000 2.614 27 I HA -0.191 3.979 4.170 -0.000 0.000 0.258 27 I C 2.150 178.056 176.117 -0.352 0.000 1.189 27 I CA 1.437 62.455 61.300 -0.469 0.000 1.462 27 I CB -1.032 36.766 38.000 -0.338 0.000 1.092 27 I HN 0.224 nan 8.210 nan 0.000 0.442 28 T N 0.458 114.854 114.554 -0.262 0.000 2.620 28 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 28 T C 1.496 176.108 174.700 -0.147 0.000 1.044 28 T CA 2.100 64.118 62.100 -0.137 0.000 1.161 28 T CB -0.431 68.346 68.868 -0.152 0.000 0.862 28 T HN 0.326 nan 8.240 nan 0.000 0.438 29 D N -0.085 120.172 120.400 -0.239 0.000 2.348 29 D HA -0.035 4.605 4.640 -0.000 0.000 0.216 29 D C 1.740 177.796 176.300 -0.407 0.000 0.970 29 D CA 0.638 54.460 54.000 -0.298 0.000 0.889 29 D CB -0.196 40.383 40.800 -0.368 0.000 0.912 29 D HN 0.569 nan 8.370 nan 0.000 0.524 30 H N -0.789 118.130 119.070 -0.252 0.000 2.553 30 H HA 0.145 4.702 4.556 0.000 0.000 0.265 30 H C 0.212 175.442 175.328 -0.163 0.000 0.964 30 H CA 0.091 56.008 56.048 -0.217 0.000 1.156 30 H CB 0.822 30.404 29.762 -0.300 0.000 1.411 30 H HN -0.062 nan 8.280 nan 0.000 0.558 31 V N 3.339 123.204 119.914 -0.081 0.000 2.370 31 V HA 0.121 4.240 4.120 -0.000 0.000 0.257 31 V C 0.304 176.397 176.094 -0.002 0.000 1.064 31 V CA 0.250 62.511 62.300 -0.065 0.000 0.975 31 V CB 0.191 31.946 31.823 -0.113 0.000 1.067 31 V HN 0.201 nan 8.190 nan 0.000 0.485 32 K N 4.817 125.219 120.400 0.003 0.000 2.533 32 K HA 0.520 4.839 4.320 -0.000 0.000 0.272 32 K C -2.937 173.674 176.600 0.019 0.000 0.985 32 K CA -2.099 54.198 56.287 0.016 0.000 0.876 32 K CB 2.520 35.020 32.500 0.000 0.000 1.452 32 K HN 0.182 nan 8.250 nan 0.000 0.439 33 P HA 0.049 nan 4.420 nan 0.000 0.266 33 P C -0.465 176.843 177.300 0.013 0.000 1.195 33 P CA 0.433 63.544 63.100 0.020 0.000 0.768 33 P CB 0.305 32.016 31.700 0.019 0.000 0.838 34 N N -1.612 117.095 118.700 0.012 0.000 2.965 34 N HA -0.124 4.616 4.740 -0.000 0.000 0.232 34 N C -0.443 175.071 175.510 0.007 0.000 0.913 34 N CA 0.637 53.692 53.050 0.009 0.000 0.981 34 N CB -1.753 36.739 38.487 0.009 0.000 1.077 34 N HN 0.164 nan 8.380 nan 0.000 0.589 35 V N 2.118 122.035 119.914 0.005 0.000 2.649 35 V HA 0.346 4.465 4.120 -0.000 0.000 0.292 35 V C 1.296 177.388 176.094 -0.004 0.000 1.055 35 V CA 0.019 62.320 62.300 0.001 0.000 1.023 35 V CB 1.556 33.378 31.823 -0.001 0.000 0.992 35 V HN 0.376 nan 8.190 nan 0.000 0.480 36 T N 0.061 114.611 114.554 -0.007 0.000 2.918 36 T HA 0.197 4.547 4.350 -0.000 0.000 0.283 36 T C 1.328 176.017 174.700 -0.019 0.000 1.001 36 T CA 0.138 62.232 62.100 -0.011 0.000 1.041 36 T CB 1.330 70.193 68.868 -0.010 0.000 1.028 36 T HN 0.875 nan 8.240 nan 0.000 0.511 37 T N 0.078 114.621 114.554 -0.019 0.000 2.881 37 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 37 T C 1.732 176.418 174.700 -0.023 0.000 1.068 37 T CA 0.841 62.927 62.100 -0.024 0.000 1.131 37 T CB -0.552 68.307 68.868 -0.015 0.000 0.871 37 T HN 0.567 nan 8.240 nan 0.000 0.479 38 N N 1.485 120.172 118.700 -0.022 0.000 2.120 38 N HA -0.035 4.704 4.740 -0.000 0.000 0.188 38 N C 2.202 177.700 175.510 -0.020 0.000 1.024 38 N CA 1.383 54.419 53.050 -0.024 0.000 0.852 38 N CB -0.592 37.879 38.487 -0.026 0.000 1.003 38 N HN 0.438 nan 8.380 nan 0.000 0.424 39 S N 1.020 116.708 115.700 -0.021 0.000 2.370 39 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 39 S C 2.101 176.679 174.600 -0.037 0.000 1.033 39 S CA 0.731 58.917 58.200 -0.023 0.000 1.011 39 S CB -0.210 62.978 63.200 -0.020 0.000 0.852 39 S HN 0.282 nan 8.310 nan 0.000 0.457 40 L N 1.423 122.617 121.223 -0.048 0.000 2.093 40 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 40 L C 2.387 179.239 176.870 -0.029 0.000 1.085 40 L CA 1.286 56.083 54.840 -0.072 0.000 0.755 40 L CB -0.753 41.247 42.059 -0.098 0.000 0.904 40 L HN 0.334 nan 8.230 nan 0.000 0.435 41 N N 0.275 118.971 118.700 -0.006 0.000 2.104 41 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 41 N C 1.483 177.034 175.510 0.069 0.000 1.024 41 N CA 1.768 54.837 53.050 0.032 0.000 0.853 41 N CB 0.018 38.516 38.487 0.019 0.000 1.008 41 N HN 0.213 nan 8.380 nan 0.000 0.424 42 D N -0.084 120.342 120.400 0.044 0.000 2.144 42 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 42 D C 2.025 178.391 176.300 0.111 0.000 0.978 42 D CA 0.607 54.650 54.000 0.071 0.000 0.833 42 D CB -0.272 40.545 40.800 0.028 0.000 0.961 42 D HN 0.346 nan 8.370 nan 0.000 0.470 43 L N 0.250 121.516 121.223 0.073 0.000 2.017 43 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 43 L C 2.632 179.652 176.870 0.250 0.000 1.073 43 L CA 0.961 55.883 54.840 0.137 0.000 0.745 43 L CB -0.388 41.651 42.059 -0.032 0.000 0.894 43 L HN 0.122 nan 8.230 nan 0.000 0.432 44 C N -1.562 117.842 119.300 0.174 0.000 2.457 44 C HA -0.161 4.298 4.460 -0.000 0.000 0.278 44 C C 2.755 177.830 174.990 0.141 0.000 1.309 44 C CA 0.676 59.787 59.018 0.154 0.000 1.735 44 C CB -0.991 26.796 27.740 0.078 0.000 1.992 44 C HN 0.567 nan 8.230 nan 0.000 0.493 45 H N 1.815 120.927 119.070 0.071 0.000 2.319 45 H HA -0.108 4.446 4.556 -0.002 0.000 0.299 45 H C 2.042 177.400 175.328 0.050 0.000 1.092 45 H CA 2.091 58.169 56.048 0.050 0.000 1.302 45 H CB -0.221 29.559 29.762 0.030 0.000 1.373 45 H HN 0.392 nan 8.280 nan 0.000 0.497 46 N N -0.442 118.299 118.700 0.069 0.000 2.331 46 N HA -0.136 4.604 4.740 -0.000 0.000 0.180 46 N C 1.789 177.271 175.510 -0.046 0.000 1.019 46 N CA 0.875 53.926 53.050 0.002 0.000 0.881 46 N CB -0.415 38.114 38.487 0.070 0.000 0.972 46 N HN 0.342 nan 8.380 nan 0.000 0.435 47 F N 2.028 121.868 119.950 -0.183 0.000 2.075 47 F HA -0.078 4.449 4.527 -0.002 0.000 0.297 47 F C 2.174 177.912 175.800 -0.104 0.000 1.113 47 F CA 1.151 58.997 58.000 -0.257 0.000 1.218 47 F CB -0.212 38.472 39.000 -0.526 0.000 0.984 47 F HN -0.130 nan 8.300 nan 0.000 0.472 48 I N 0.077 120.690 120.570 0.073 0.000 2.127 48 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 48 I C 2.534 178.570 176.117 -0.136 0.000 1.075 48 I CA 2.025 63.303 61.300 -0.036 0.000 1.334 48 I CB -0.881 37.078 38.000 -0.068 0.000 1.040 48 I HN 0.325 nan 8.210 nan 0.000 0.405 49 T N -2.091 112.326 114.554 -0.228 0.000 2.915 49 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 49 T C 1.833 176.429 174.700 -0.173 0.000 1.071 49 T CA 1.127 63.097 62.100 -0.216 0.000 1.132 49 T CB -0.593 68.113 68.868 -0.271 0.000 0.878 49 T HN 0.440 nan 8.240 nan 0.000 0.479 50 S N 0.560 116.143 115.700 -0.196 0.000 2.561 50 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 50 S C 1.005 175.355 174.600 -0.417 0.000 0.977 50 S CA 0.121 58.157 58.200 -0.274 0.000 0.926 50 S CB -0.670 62.346 63.200 -0.307 0.000 0.769 50 S HN 0.717 nan 8.310 nan 0.000 0.533 51 H N 2.092 120.956 119.070 -0.343 0.000 2.488 51 H HA 0.436 4.992 4.556 -0.000 0.000 0.294 51 H C 0.066 175.272 175.328 -0.204 0.000 1.088 51 H CA -0.497 55.365 56.048 -0.309 0.000 1.086 51 H CB -0.312 29.210 29.762 -0.401 0.000 1.569 51 H HN 0.261 nan 8.280 nan 0.000 0.548 52 N N 0.199 118.833 118.700 -0.111 0.000 2.735 52 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 52 N C -0.451 175.009 175.510 -0.083 0.000 1.083 52 N CA 0.885 53.879 53.050 -0.094 0.000 0.703 52 N CB -0.992 37.442 38.487 -0.087 0.000 1.005 52 N HN 0.506 nan 8.380 nan 0.000 0.550 53 A N -0.224 122.539 122.820 -0.094 0.000 2.435 53 A HA 0.839 5.159 4.320 -0.000 0.000 0.296 53 A C -0.308 177.199 177.584 -0.129 0.000 1.147 53 A CA -0.593 51.379 52.037 -0.109 0.000 0.775 53 A CB 1.632 20.570 19.000 -0.103 0.000 1.340 53 A HN 0.095 nan 8.150 nan 0.000 0.427 54 I N 1.520 122.002 120.570 -0.148 0.000 2.441 54 I HA 0.380 4.549 4.170 -0.000 0.000 0.295 54 I C -2.409 173.620 176.117 -0.147 0.000 0.994 54 I CA -2.444 58.774 61.300 -0.136 0.000 1.144 54 I CB 1.577 39.495 38.000 -0.136 0.000 1.314 54 I HN 0.338 nan 8.210 nan 0.000 0.445 55 P HA 0.158 nan 4.420 nan 0.000 0.279 55 P C 0.471 177.740 177.300 -0.052 0.000 1.318 55 P CA -0.176 62.892 63.100 -0.053 0.000 0.819 55 P CB 0.960 32.694 31.700 0.057 0.000 0.927 56 A N 6.524 129.239 122.820 -0.176 0.000 1.940 56 A HA -0.108 4.211 4.320 -0.000 0.000 0.219 56 A C -0.484 177.116 177.584 0.027 0.000 1.176 56 A CA 1.702 53.613 52.037 -0.210 0.000 0.631 56 A CB -2.137 16.457 19.000 -0.676 0.000 0.814 56 A HN 0.380 nan 8.150 nan 0.000 0.446 57 P HA -0.010 nan 4.420 nan 0.000 0.223 57 P C 0.402 177.867 177.300 0.274 0.000 1.151 57 P CA 0.243 63.419 63.100 0.127 0.000 0.787 57 P CB -0.082 31.589 31.700 -0.049 0.000 0.788 58 L N 0.620 121.981 121.223 0.231 0.000 2.530 58 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 58 L C 0.683 177.687 176.870 0.223 0.000 1.141 58 L CA 0.400 55.372 54.840 0.220 0.000 0.905 58 L CB -1.417 40.742 42.059 0.167 0.000 1.202 58 L HN 0.004 nan 8.230 nan 0.000 0.473 59 N N 3.164 121.994 118.700 0.216 0.000 2.753 59 N HA -0.345 4.395 4.740 -0.000 0.000 0.251 59 N C -0.598 175.073 175.510 0.269 0.000 1.097 59 N CA 1.190 54.360 53.050 0.200 0.000 0.786 59 N CB -1.768 36.799 38.487 0.134 0.000 1.137 59 N HN 0.647 nan 8.380 nan 0.000 0.566 60 Y N 1.953 122.384 120.300 0.219 0.000 2.650 60 Y HA 0.148 4.697 4.550 -0.001 0.000 0.342 60 Y C 0.956 177.047 175.900 0.320 0.000 1.110 60 Y CA 0.598 58.848 58.100 0.250 0.000 1.438 60 Y CB 0.060 38.686 38.460 0.277 0.000 1.181 60 Y HN 0.185 nan 8.280 nan 0.000 0.526 61 K N 4.347 124.664 120.400 -0.138 0.000 3.016 61 K HA -0.264 4.056 4.320 -0.000 0.000 0.262 61 K C 0.942 177.732 176.600 0.317 0.000 1.043 61 K CA 0.766 57.066 56.287 0.023 0.000 0.761 61 K CB -1.777 30.704 32.500 -0.032 0.000 1.230 61 K HN 1.238 nan 8.250 nan 0.000 0.485 62 G N 0.101 109.056 108.800 0.259 0.000 2.179 62 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 62 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 62 G C 0.152 175.229 174.900 0.295 0.000 0.977 62 G CA 0.169 45.427 45.100 0.263 0.000 0.641 62 G HN 0.443 nan 8.290 nan 0.000 0.533 63 F N 2.789 122.807 119.950 0.113 0.000 2.623 63 F HA 0.373 4.900 4.527 -0.000 0.000 0.383 63 F C -0.360 175.349 175.800 -0.152 0.000 1.077 63 F CA -0.528 57.282 58.000 -0.317 0.000 1.268 63 F CB 1.053 39.630 39.000 -0.705 0.000 1.053 63 F HN -0.011 nan 8.300 nan 0.000 0.571 64 P HA 0.059 nan 4.420 nan 0.000 0.261 64 P C -0.701 176.404 177.300 -0.324 0.000 1.268 64 P CA 0.579 63.452 63.100 -0.378 0.000 0.833 64 P CB 0.426 31.924 31.700 -0.336 0.000 1.231 65 K N -1.371 118.809 120.400 -0.367 0.000 2.399 65 K HA 0.438 4.758 4.320 -0.000 0.000 0.260 65 K C 0.716 177.437 176.600 0.202 0.000 1.049 65 K CA -0.667 55.571 56.287 -0.081 0.000 0.890 65 K CB 0.907 33.334 32.500 -0.122 0.000 1.430 65 K HN -0.381 nan 8.250 nan 0.000 0.459 66 S N -0.094 115.709 115.700 0.172 0.000 2.503 66 S HA 0.212 4.682 4.470 -0.000 0.000 0.215 66 S C 0.918 175.620 174.600 0.169 0.000 1.003 66 S CA -0.136 58.186 58.200 0.204 0.000 0.910 66 S CB -0.035 63.333 63.200 0.281 0.000 0.790 66 S HN 0.541 nan 8.310 nan 0.000 0.514 67 I N -2.520 118.157 120.570 0.178 0.000 3.145 67 I HA 0.654 4.824 4.170 -0.000 0.000 0.313 67 I C -1.349 174.867 176.117 0.164 0.000 1.122 67 I CA -1.256 60.111 61.300 0.112 0.000 0.987 67 I CB 1.772 39.812 38.000 0.067 0.000 1.236 67 I HN -0.198 nan 8.210 nan 0.000 0.453 68 C N 1.672 121.009 119.300 0.062 0.000 2.355 68 C HA 0.775 5.235 4.460 -0.000 0.000 0.332 68 C C 0.301 175.341 174.990 0.083 0.000 1.255 68 C CA -0.215 58.865 59.018 0.103 0.000 1.792 68 C CB 0.861 28.610 27.740 0.015 0.000 2.300 68 C HN 0.832 nan 8.230 nan 0.000 0.515 69 T N 0.074 114.683 114.554 0.092 0.000 2.890 69 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 69 T C -0.671 174.050 174.700 0.034 0.000 0.993 69 T CA -0.316 61.809 62.100 0.041 0.000 0.979 69 T CB 0.971 69.849 68.868 0.018 0.000 0.967 69 T HN 0.518 nan 8.240 nan 0.000 0.441 70 S N 3.591 119.299 115.700 0.013 0.000 2.566 70 S HA 0.548 5.018 4.470 -0.000 0.000 0.324 70 S C -0.170 174.410 174.600 -0.034 0.000 1.081 70 S CA -0.730 57.460 58.200 -0.016 0.000 1.105 70 S CB 0.306 63.490 63.200 -0.026 0.000 0.981 70 S HN 0.720 nan 8.310 nan 0.000 0.464 71 I N 3.741 124.275 120.570 -0.060 0.000 2.359 71 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 71 I C 0.714 176.771 176.117 -0.100 0.000 0.987 71 I CA -0.426 60.842 61.300 -0.053 0.000 1.225 71 I CB 0.879 38.856 38.000 -0.038 0.000 1.366 71 I HN 0.580 nan 8.210 nan 0.000 0.466 72 N N 3.623 122.303 118.700 -0.033 0.000 1.518 72 N HA -0.342 4.398 4.740 -0.000 0.000 0.146 72 N C 1.105 176.610 175.510 -0.009 0.000 0.621 72 N CA 2.344 55.400 53.050 0.009 0.000 1.108 72 N CB -0.828 37.712 38.487 0.089 0.000 1.310 72 N HN 0.869 nan 8.380 nan 0.000 0.457 73 H N 0.954 120.028 119.070 0.006 0.000 2.547 73 H HA 0.324 4.880 4.556 0.000 0.000 0.266 73 H C 0.319 175.648 175.328 0.002 0.000 0.988 73 H CA 0.302 56.352 56.048 0.003 0.000 1.147 73 H CB -0.511 29.256 29.762 0.007 0.000 1.365 73 H HN 0.156 nan 8.280 nan 0.000 0.589 74 V N 2.258 121.950 119.914 -0.371 0.000 2.521 74 V HA -0.072 4.047 4.120 -0.000 0.000 0.286 74 V C 1.515 177.543 176.094 -0.110 0.000 1.034 74 V CA -0.085 62.089 62.300 -0.211 0.000 1.045 74 V CB 1.583 33.290 31.823 -0.192 0.000 0.974 74 V HN 0.156 nan 8.190 nan 0.000 0.480 75 V N 3.809 123.664 119.914 -0.098 0.000 2.426 75 V HA 0.012 4.132 4.120 -0.000 0.000 0.242 75 V C 0.746 176.742 176.094 -0.163 0.000 1.036 75 V CA 1.450 63.688 62.300 -0.104 0.000 1.044 75 V CB 0.336 32.099 31.823 -0.100 0.000 0.688 75 V HN 1.095 nan 8.190 nan 0.000 0.462 76 C N -2.730 116.425 119.300 -0.242 0.000 3.275 76 C HA 0.537 4.997 4.460 -0.000 0.000 0.340 76 C C 0.250 175.122 174.990 -0.197 0.000 1.366 76 C CA -0.602 58.240 59.018 -0.292 0.000 1.227 76 C CB 0.651 28.044 27.740 -0.578 0.000 1.512 76 C HN 0.738 nan 8.230 nan 0.000 0.461 77 H N -0.849 118.214 119.070 -0.012 0.000 2.899 77 H HA -0.123 4.433 4.556 -0.000 0.000 0.282 77 H C 0.954 176.389 175.328 0.179 0.000 1.198 77 H CA 0.527 56.618 56.048 0.072 0.000 1.140 77 H CB -1.435 28.455 29.762 0.213 0.000 1.317 77 H HN 1.282 nan 8.280 nan 0.000 0.375 78 G N 0.735 109.655 108.800 0.200 0.000 2.491 78 G HA2 0.371 4.331 3.960 -0.000 0.000 0.238 78 G HA3 0.371 4.331 3.960 -0.000 0.000 0.238 78 G C 0.228 175.258 174.900 0.217 0.000 1.277 78 G CA -0.300 44.896 45.100 0.160 0.000 0.851 78 G HN 0.327 nan 8.290 nan 0.000 0.573 79 I N 3.174 123.823 120.570 0.131 0.000 2.321 79 I HA 0.197 4.366 4.170 -0.000 0.000 0.291 79 I C -1.969 174.140 176.117 -0.014 0.000 0.998 79 I CA -2.021 59.286 61.300 0.012 0.000 1.227 79 I CB 2.128 40.039 38.000 -0.149 0.000 1.368 79 I HN 0.246 nan 8.210 nan 0.000 0.466 80 P HA -0.023 nan 4.420 nan 0.000 0.263 80 P C -1.205 176.068 177.300 -0.044 0.000 1.175 80 P CA 0.316 63.405 63.100 -0.019 0.000 0.761 80 P CB 0.279 31.970 31.700 -0.016 0.000 0.794 81 N N 0.651 119.334 118.700 -0.028 0.000 3.204 81 N HA 0.234 4.973 4.740 -0.000 0.000 0.285 81 N C -0.478 175.021 175.510 -0.019 0.000 1.536 81 N CA -0.738 52.296 53.050 -0.028 0.000 0.832 81 N CB -0.098 38.377 38.487 -0.020 0.000 1.645 81 N HN 0.185 nan 8.380 nan 0.000 0.586 82 D N -1.432 118.959 120.400 -0.015 0.000 2.328 82 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 82 D C -0.613 175.685 176.300 -0.004 0.000 1.066 82 D CA 0.174 54.168 54.000 -0.010 0.000 0.861 82 D CB -0.210 40.584 40.800 -0.010 0.000 0.912 82 D HN 0.445 nan 8.370 nan 0.000 0.521 83 K N 1.302 121.700 120.400 -0.002 0.000 2.276 83 K HA 0.320 4.639 4.320 -0.000 0.000 0.283 83 K C -2.483 174.118 176.600 0.003 0.000 1.044 83 K CA -1.703 54.586 56.287 0.004 0.000 0.944 83 K CB 0.753 33.258 32.500 0.008 0.000 1.012 83 K HN 0.016 nan 8.250 nan 0.000 0.472 84 P HA 0.038 nan 4.420 nan 0.000 0.271 84 P C -0.551 176.754 177.300 0.010 0.000 1.220 84 P CA -0.143 62.960 63.100 0.006 0.000 0.768 84 P CB 0.476 32.180 31.700 0.008 0.000 0.848 85 L N 3.462 124.690 121.223 0.009 0.000 2.456 85 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 85 L C 0.992 177.874 176.870 0.019 0.000 1.189 85 L CA 0.438 55.286 54.840 0.015 0.000 0.846 85 L CB -0.019 42.049 42.059 0.014 0.000 1.111 85 L HN 0.283 nan 8.230 nan 0.000 0.475 86 K N 1.769 122.183 120.400 0.024 0.000 2.259 86 K HA 0.260 4.579 4.320 -0.000 0.000 0.249 86 K C -0.500 176.115 176.600 0.025 0.000 0.942 86 K CA -1.053 55.247 56.287 0.022 0.000 0.816 86 K CB 1.308 33.821 32.500 0.022 0.000 1.155 86 K HN 0.352 nan 8.250 nan 0.000 0.428 87 N N 0.832 119.544 118.700 0.021 0.000 2.292 87 N HA -0.042 4.698 4.740 -0.000 0.000 0.258 87 N C 0.879 176.397 175.510 0.013 0.000 1.261 87 N CA 2.171 55.232 53.050 0.018 0.000 0.845 87 N CB 0.284 38.777 38.487 0.011 0.000 1.064 87 N HN 0.771 nan 8.380 nan 0.000 0.471 88 G N 2.103 110.908 108.800 0.009 0.000 2.234 88 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 88 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 88 G C -0.139 174.769 174.900 0.013 0.000 0.997 88 G CA 0.166 45.263 45.100 -0.004 0.000 0.623 88 G HN 0.668 nan 8.290 nan 0.000 0.514 89 D N 0.974 121.394 120.400 0.034 0.000 2.382 89 D HA 0.507 5.147 4.640 -0.000 0.000 0.240 89 D C 1.182 177.526 176.300 0.075 0.000 1.146 89 D CA 0.661 54.690 54.000 0.048 0.000 0.897 89 D CB 0.887 41.716 40.800 0.048 0.000 1.197 89 D HN 0.839 nan 8.370 nan 0.000 0.432 90 I N -1.927 118.689 120.570 0.077 0.000 2.603 90 I HA 0.678 4.848 4.170 -0.000 0.000 0.300 90 I C -0.899 175.268 176.117 0.084 0.000 1.017 90 I CA -1.016 60.351 61.300 0.113 0.000 1.098 90 I CB 2.163 40.228 38.000 0.109 0.000 1.279 90 I HN 0.048 nan 8.210 nan 0.000 0.437 91 V N 5.031 125.013 119.914 0.114 0.000 2.733 91 V HA 0.412 4.531 4.120 -0.000 0.000 0.306 91 V C -1.116 175.041 176.094 0.106 0.000 1.084 91 V CA -0.464 61.885 62.300 0.082 0.000 0.905 91 V CB 1.959 33.819 31.823 0.062 0.000 1.010 91 V HN 0.962 nan 8.190 nan 0.000 0.424 92 N N 6.245 124.967 118.700 0.036 0.000 2.455 92 N HA 0.428 5.168 4.740 -0.000 0.000 0.280 92 N C -1.014 174.528 175.510 0.054 0.000 1.055 92 N CA -0.256 52.806 53.050 0.019 0.000 0.961 92 N CB 1.176 39.633 38.487 -0.049 0.000 1.121 92 N HN 0.698 nan 8.380 nan 0.000 0.476 93 I N 2.170 122.808 120.570 0.113 0.000 2.362 93 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 93 I C -0.503 175.652 176.117 0.063 0.000 0.994 93 I CA -0.765 60.562 61.300 0.046 0.000 1.158 93 I CB 1.590 39.545 38.000 -0.076 0.000 1.315 93 I HN 0.390 nan 8.210 nan 0.000 0.451 94 D N 6.398 126.824 120.400 0.043 0.000 2.481 94 D HA 0.474 5.114 4.640 -0.000 0.000 0.246 94 D C -1.185 175.142 176.300 0.045 0.000 1.109 94 D CA -0.243 53.790 54.000 0.054 0.000 0.845 94 D CB 2.008 42.849 40.800 0.067 0.000 1.160 94 D HN 0.093 nan 8.370 nan 0.000 0.534 95 V N 3.238 123.179 119.914 0.046 0.000 2.555 95 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 95 V C -0.026 176.077 176.094 0.015 0.000 1.038 95 V CA -0.470 61.843 62.300 0.022 0.000 0.887 95 V CB 2.157 33.986 31.823 0.010 0.000 0.991 95 V HN 0.662 nan 8.190 nan 0.000 0.434 96 T N 3.818 118.346 114.554 -0.042 0.000 2.879 96 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 96 T C -0.570 174.008 174.700 -0.203 0.000 0.993 96 T CA -0.453 61.561 62.100 -0.143 0.000 0.975 96 T CB 1.624 70.288 68.868 -0.340 0.000 0.981 96 T HN 0.714 nan 8.240 nan 0.000 0.439 97 V N 1.430 121.228 119.914 -0.192 0.000 2.769 97 V HA 0.789 4.909 4.120 -0.000 0.000 0.312 97 V C -0.672 175.211 176.094 -0.352 0.000 1.058 97 V CA -1.110 61.059 62.300 -0.219 0.000 0.952 97 V CB 1.419 33.163 31.823 -0.133 0.000 1.019 97 V HN 0.855 nan 8.190 nan 0.000 0.445 98 I N 4.211 124.533 120.570 -0.413 0.000 2.362 98 I HA 0.554 4.724 4.170 -0.000 0.000 0.289 98 I C -0.946 175.004 176.117 -0.279 0.000 0.994 98 I CA -0.522 60.455 61.300 -0.539 0.000 1.158 98 I CB 1.653 39.205 38.000 -0.746 0.000 1.315 98 I HN 0.533 nan 8.210 nan 0.000 0.451 99 L N 6.607 127.721 121.223 -0.181 0.000 2.406 99 L HA 0.493 4.833 4.340 -0.000 0.000 0.270 99 L C -0.388 176.482 176.870 -0.000 0.000 0.982 99 L CA 0.133 54.922 54.840 -0.085 0.000 0.843 99 L CB 0.853 42.871 42.059 -0.069 0.000 1.225 99 L HN 0.524 nan 8.230 nan 0.000 0.412 100 D N 4.445 124.841 120.400 -0.006 0.000 2.751 100 D HA -0.202 4.437 4.640 -0.000 0.000 0.233 100 D C 1.102 177.455 176.300 0.088 0.000 1.149 100 D CA 1.650 55.684 54.000 0.056 0.000 0.682 100 D CB -1.100 39.762 40.800 0.104 0.000 1.068 100 D HN 1.264 nan 8.370 nan 0.000 0.429 101 G N -2.072 106.690 108.800 -0.063 0.000 2.176 101 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 101 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 101 G C -0.051 174.632 174.900 -0.360 0.000 0.979 101 G CA 0.228 45.202 45.100 -0.209 0.000 0.641 101 G HN 0.284 nan 8.290 nan 0.000 0.530 102 W N -0.248 120.977 121.300 -0.125 0.000 2.606 102 W HA 0.766 5.425 4.660 -0.001 0.000 0.332 102 W C -0.256 176.159 176.519 -0.172 0.000 1.052 102 W CA -1.287 56.016 57.345 -0.069 0.000 1.223 102 W CB 0.884 30.269 29.460 -0.124 0.000 1.383 102 W HN 0.055 nan 8.180 nan 0.000 0.524 103 Y N 1.605 121.919 120.300 0.022 0.000 2.320 103 Y HA 0.593 5.143 4.550 0.001 0.000 0.334 103 Y C 0.809 176.646 175.900 -0.105 0.000 1.055 103 Y CA -0.981 57.047 58.100 -0.121 0.000 1.143 103 Y CB 1.458 39.799 38.460 -0.198 0.000 1.193 103 Y HN 0.473 nan 8.280 nan 0.000 0.477 104 G N 2.514 111.303 108.800 -0.018 0.000 2.487 104 G HA2 0.402 4.362 3.960 -0.000 0.000 0.314 104 G HA3 0.402 4.362 3.960 -0.000 0.000 0.314 104 G C -1.710 173.197 174.900 0.011 0.000 1.267 104 G CA -0.471 44.621 45.100 -0.013 0.000 0.937 104 G HN 0.476 nan 8.290 nan 0.000 0.481 105 D N 0.854 121.300 120.400 0.075 0.000 2.481 105 D HA 0.653 5.293 4.640 -0.000 0.000 0.246 105 D C -0.643 175.737 176.300 0.134 0.000 1.109 105 D CA -0.190 53.882 54.000 0.121 0.000 0.845 105 D CB 2.080 43.019 40.800 0.232 0.000 1.160 105 D HN 0.320 nan 8.370 nan 0.000 0.534 106 T N 1.065 115.688 114.554 0.115 0.000 2.942 106 T HA 0.626 4.975 4.350 -0.000 0.000 0.327 106 T C -1.523 173.225 174.700 0.081 0.000 1.360 106 T CA -0.459 61.705 62.100 0.107 0.000 1.055 106 T CB 0.890 69.839 68.868 0.135 0.000 1.261 106 T HN 0.367 nan 8.240 nan 0.000 0.485 107 S N 3.523 119.257 115.700 0.056 0.000 2.595 107 S HA 0.916 5.385 4.470 -0.000 0.000 0.281 107 S C -1.071 173.520 174.600 -0.013 0.000 1.117 107 S CA -1.004 57.217 58.200 0.035 0.000 0.873 107 S CB 2.168 65.380 63.200 0.021 0.000 1.108 107 S HN 0.869 nan 8.310 nan 0.000 0.477 108 R N 0.257 120.718 120.500 -0.065 0.000 2.774 108 R HA 0.544 4.884 4.340 -0.000 0.000 0.272 108 R C -1.040 174.970 176.300 -0.483 0.000 1.000 108 R CA -0.991 54.910 56.100 -0.332 0.000 0.906 108 R CB 1.545 31.761 30.300 -0.141 0.000 1.227 108 R HN 0.505 nan 8.270 nan 0.000 0.468 109 M N 1.682 120.742 119.600 -0.900 0.000 2.314 109 M HA 0.372 4.852 4.480 -0.000 0.000 0.342 109 M C -0.932 175.152 176.300 -0.361 0.000 1.171 109 M CA -0.215 54.810 55.300 -0.457 0.000 1.098 109 M CB 0.562 32.895 32.600 -0.446 0.000 1.559 109 M HN 0.502 nan 8.290 nan 0.000 0.459 110 Y N 0.730 121.039 120.300 0.015 0.000 2.477 110 Y HA 0.460 5.011 4.550 0.001 0.000 0.347 110 Y C -0.632 175.360 175.900 0.153 0.000 0.981 110 Y CA -0.876 57.281 58.100 0.094 0.000 1.033 110 Y CB 1.565 40.076 38.460 0.085 0.000 1.245 110 Y HN 0.413 nan 8.280 nan 0.000 0.455 111 Y N 1.331 121.747 120.300 0.194 0.000 2.309 111 Y HA 0.400 4.950 4.550 -0.001 0.000 0.327 111 Y C -0.005 175.966 175.900 0.119 0.000 1.172 111 Y CA -1.559 56.608 58.100 0.111 0.000 1.280 111 Y CB 0.618 39.113 38.460 0.059 0.000 1.234 111 Y HN 0.188 nan 8.280 nan 0.000 0.512 112 V N 3.618 123.671 119.914 0.232 0.000 2.311 112 V HA 0.570 4.690 4.120 -0.000 0.000 0.275 112 V C 0.743 176.896 176.094 0.098 0.000 1.022 112 V CA -0.123 62.260 62.300 0.138 0.000 0.830 112 V CB 0.389 32.266 31.823 0.090 0.000 1.012 112 V HN 1.113 nan 8.190 nan 0.000 0.452 113 G N 5.527 114.384 108.800 0.095 0.000 2.574 113 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.286 113 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.286 113 G C -0.259 174.665 174.900 0.040 0.000 1.212 113 G CA 0.191 45.327 45.100 0.059 0.000 0.979 113 G HN 0.634 nan 8.290 nan 0.000 0.557 114 D N 0.960 121.359 120.400 -0.001 0.000 2.313 114 D HA 0.517 5.157 4.640 -0.000 0.000 0.239 114 D C 0.239 176.483 176.300 -0.093 0.000 1.142 114 D CA -0.021 53.951 54.000 -0.046 0.000 0.847 114 D CB 1.529 42.310 40.800 -0.031 0.000 1.082 114 D HN 0.382 nan 8.370 nan 0.000 0.480 115 V N 1.864 121.654 119.914 -0.207 0.000 2.547 115 V HA 0.577 4.697 4.120 -0.000 0.000 0.299 115 V C 0.671 176.636 176.094 -0.215 0.000 1.040 115 V CA -0.982 61.167 62.300 -0.251 0.000 0.913 115 V CB 1.688 33.226 31.823 -0.475 0.000 0.992 115 V HN 0.652 nan 8.190 nan 0.000 0.449 116 A N 3.832 126.573 122.820 -0.132 0.000 2.346 116 A HA 0.463 4.783 4.320 -0.000 0.000 0.252 116 A C 1.249 178.779 177.584 -0.089 0.000 1.089 116 A CA -0.179 51.805 52.037 -0.088 0.000 0.797 116 A CB 0.001 18.973 19.000 -0.046 0.000 1.047 116 A HN 0.824 nan 8.150 nan 0.000 0.494 117 I N 0.117 120.656 120.570 -0.052 0.000 2.151 117 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 117 I C 2.344 178.460 176.117 -0.002 0.000 1.080 117 I CA 1.963 63.246 61.300 -0.029 0.000 1.339 117 I CB -0.361 37.634 38.000 -0.009 0.000 1.039 117 I HN 0.760 nan 8.210 nan 0.000 0.409 118 K N 0.228 120.636 120.400 0.012 0.000 2.057 118 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 118 K C -0.363 176.260 176.600 0.039 0.000 1.050 118 K CA 1.370 57.686 56.287 0.048 0.000 0.935 118 K CB -1.133 31.400 32.500 0.055 0.000 0.715 118 K HN 0.271 nan 8.250 nan 0.000 0.439 119 P HA -0.154 nan 4.420 nan 0.000 0.217 119 P C 0.621 177.934 177.300 0.021 0.000 1.150 119 P CA 1.357 64.457 63.100 0.000 0.000 0.832 119 P CB 0.077 31.768 31.700 -0.015 0.000 0.787 120 K N -0.561 119.835 120.400 -0.008 0.000 2.147 120 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 120 K C 2.353 179.004 176.600 0.085 0.000 1.049 120 K CA 0.969 57.284 56.287 0.046 0.000 0.936 120 K CB -0.219 32.257 32.500 -0.040 0.000 0.722 120 K HN 0.028 nan 8.250 nan 0.000 0.446 121 R N 1.106 121.650 120.500 0.074 0.000 2.075 121 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 121 R C 2.368 178.743 176.300 0.125 0.000 1.126 121 R CA 0.967 57.133 56.100 0.109 0.000 0.963 121 R CB -0.244 30.149 30.300 0.154 0.000 0.858 121 R HN 0.095 nan 8.270 nan 0.000 0.435 122 L N 1.304 122.557 121.223 0.049 0.000 1.989 122 L HA -0.166 4.173 4.340 -0.000 0.000 0.211 122 L C 2.037 178.886 176.870 -0.036 0.000 1.071 122 L CA 1.762 56.487 54.840 -0.191 0.000 0.749 122 L CB -0.421 41.452 42.059 -0.312 0.000 0.890 122 L HN 0.245 nan 8.230 nan 0.000 0.431 123 I N -0.746 119.864 120.570 0.067 0.000 2.118 123 I HA -0.355 3.814 4.170 -0.000 0.000 0.241 123 I C 2.611 178.851 176.117 0.205 0.000 1.070 123 I CA 1.714 63.136 61.300 0.203 0.000 1.327 123 I CB -0.417 37.733 38.000 0.250 0.000 1.034 123 I HN 0.422 nan 8.210 nan 0.000 0.405 124 Q N 0.786 120.633 119.800 0.077 0.000 2.050 124 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 124 Q C 2.144 178.119 176.000 -0.041 0.000 0.980 124 Q CA 1.883 57.644 55.803 -0.071 0.000 0.840 124 Q CB -0.410 28.273 28.738 -0.092 0.000 0.898 124 Q HN 0.356 nan 8.270 nan 0.000 0.424 125 V N 0.119 120.059 119.914 0.043 0.000 2.332 125 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 125 V C 2.155 178.319 176.094 0.118 0.000 1.055 125 V CA 2.237 64.610 62.300 0.123 0.000 1.038 125 V CB -1.024 30.909 31.823 0.184 0.000 0.651 125 V HN 0.483 nan 8.190 nan 0.000 0.450 126 T N -1.025 113.598 114.554 0.115 0.000 2.708 126 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 126 T C 1.722 176.436 174.700 0.023 0.000 1.037 126 T CA 2.114 64.299 62.100 0.142 0.000 1.146 126 T CB -0.411 68.612 68.868 0.259 0.000 0.865 126 T HN 0.591 nan 8.240 nan 0.000 0.435 127 Y N 2.395 122.512 120.300 -0.305 0.000 2.097 127 Y HA -0.220 4.329 4.550 -0.001 0.000 0.282 127 Y C 2.078 177.679 175.900 -0.499 0.000 1.152 127 Y CA 1.726 59.341 58.100 -0.807 0.000 1.136 127 Y CB -0.422 37.279 38.460 -1.264 0.000 0.975 127 Y HN 0.126 nan 8.280 nan 0.000 0.498 128 D N 0.184 120.374 120.400 -0.350 0.000 2.123 128 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 128 D C 2.274 178.135 176.300 -0.730 0.000 0.992 128 D CA 1.536 55.213 54.000 -0.539 0.000 0.833 128 D CB -0.673 39.765 40.800 -0.603 0.000 0.954 128 D HN 0.509 nan 8.370 nan 0.000 0.455 129 A N 0.924 123.421 122.820 -0.538 0.000 1.873 129 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 129 A C 2.196 179.626 177.584 -0.256 0.000 1.186 129 A CA 1.636 53.474 52.037 -0.332 0.000 0.616 129 A CB -0.696 18.302 19.000 -0.005 0.000 0.823 129 A HN 0.228 nan 8.150 nan 0.000 0.442 130 M N -1.098 118.350 119.600 -0.253 0.000 2.088 130 M HA -0.244 4.236 4.480 -0.000 0.000 0.256 130 M C 1.937 178.052 176.300 -0.308 0.000 1.071 130 M CA 2.230 57.388 55.300 -0.238 0.000 1.097 130 M CB -0.262 32.180 32.600 -0.264 0.000 1.315 130 M HN 0.340 nan 8.290 nan 0.000 0.406 131 M N 0.155 119.477 119.600 -0.464 0.000 2.229 131 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 131 M C 1.865 177.988 176.300 -0.295 0.000 1.063 131 M CA 1.402 56.464 55.300 -0.397 0.000 1.114 131 M CB -1.323 31.018 32.600 -0.431 0.000 1.387 131 M HN 0.193 nan 8.290 nan 0.000 0.420 132 K N 0.155 120.379 120.400 -0.294 0.000 2.103 132 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 132 K C 2.142 178.665 176.600 -0.128 0.000 1.048 132 K CA 1.587 57.763 56.287 -0.186 0.000 0.930 132 K CB -1.110 31.286 32.500 -0.174 0.000 0.716 132 K HN 0.464 nan 8.250 nan 0.000 0.444 133 G N 1.414 110.133 108.800 -0.134 0.000 2.404 133 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.215 133 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.215 133 G C 1.715 176.543 174.900 -0.120 0.000 1.174 133 G CA 0.498 45.549 45.100 -0.081 0.000 0.780 133 G HN 0.200 nan 8.290 nan 0.000 0.537 134 I N 0.622 121.054 120.570 -0.230 0.000 2.226 134 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 134 I C 2.643 178.379 176.117 -0.635 0.000 1.100 134 I CA 1.172 62.211 61.300 -0.435 0.000 1.374 134 I CB -0.261 37.397 38.000 -0.570 0.000 1.057 134 I HN 0.239 nan 8.210 nan 0.000 0.413 135 E N 0.326 120.263 120.200 -0.438 0.000 2.333 135 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 135 E C 2.112 178.708 176.600 -0.007 0.000 1.007 135 E CA 1.267 57.535 56.400 -0.221 0.000 0.845 135 E CB -0.006 29.656 29.700 -0.063 0.000 0.766 135 E HN 0.545 nan 8.360 nan 0.000 0.507 136 V N -1.780 118.122 119.914 -0.020 0.000 3.461 136 V HA 0.034 4.154 4.120 -0.000 0.000 0.267 136 V C 0.927 177.079 176.094 0.097 0.000 1.186 136 V CA -0.011 62.323 62.300 0.057 0.000 1.154 136 V CB -0.189 31.669 31.823 0.058 0.000 0.802 136 V HN -0.147 nan 8.190 nan 0.000 0.474 137 V N 4.123 124.094 119.914 0.094 0.000 2.521 137 V HA 0.485 4.605 4.120 -0.000 0.000 0.286 137 V C 0.416 176.659 176.094 0.249 0.000 1.034 137 V CA 0.469 62.877 62.300 0.181 0.000 1.045 137 V CB -0.036 31.891 31.823 0.173 0.000 0.974 137 V HN 0.988 nan 8.190 nan 0.000 0.480 138 R N 3.927 124.544 120.500 0.196 0.000 2.753 138 R HA 0.450 4.790 4.340 -0.000 0.000 0.272 138 R C -3.421 172.958 176.300 0.131 0.000 1.034 138 R CA -1.834 54.361 56.100 0.158 0.000 0.869 138 R CB 0.977 31.351 30.300 0.123 0.000 1.264 138 R HN 0.299 nan 8.270 nan 0.000 0.481 139 P HA 0.085 nan 4.420 nan 0.000 0.265 139 P C 0.628 177.970 177.300 0.070 0.000 1.193 139 P CA 1.755 64.910 63.100 0.092 0.000 0.765 139 P CB 0.844 32.589 31.700 0.075 0.000 0.823 140 G N 1.439 110.275 108.800 0.060 0.000 2.268 140 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.240 140 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.240 140 G C 0.543 175.466 174.900 0.039 0.000 1.010 140 G CA 0.093 45.218 45.100 0.042 0.000 0.618 140 G HN 0.850 nan 8.290 nan 0.000 0.516 141 A N 0.197 123.050 122.820 0.054 0.000 2.386 141 A HA 0.639 4.959 4.320 -0.000 0.000 0.246 141 A C 0.516 178.119 177.584 0.032 0.000 1.089 141 A CA 0.926 52.992 52.037 0.048 0.000 0.790 141 A CB 0.335 19.377 19.000 0.070 0.000 1.042 141 A HN 0.512 nan 8.150 nan 0.000 0.497 142 K N 0.204 120.611 120.400 0.012 0.000 2.267 142 K HA 0.458 4.777 4.320 -0.000 0.000 0.246 142 K C 0.654 177.232 176.600 -0.036 0.000 0.954 142 K CA -0.785 55.494 56.287 -0.014 0.000 0.824 142 K CB 1.654 34.140 32.500 -0.023 0.000 1.167 142 K HN 0.579 nan 8.250 nan 0.000 0.431 143 L N 0.977 122.155 121.223 -0.075 0.000 2.081 143 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 143 L C 2.113 178.927 176.870 -0.094 0.000 1.080 143 L CA 1.885 56.651 54.840 -0.124 0.000 0.754 143 L CB -0.576 41.383 42.059 -0.165 0.000 0.893 143 L HN 1.007 nan 8.230 nan 0.000 0.433 144 G N -0.708 108.048 108.800 -0.074 0.000 2.470 144 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 144 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 144 G C 1.070 175.976 174.900 0.009 0.000 1.121 144 G CA 0.646 45.714 45.100 -0.054 0.000 0.766 144 G HN 0.335 nan 8.290 nan 0.000 0.553 145 D N 0.646 121.054 120.400 0.013 0.000 2.144 145 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 145 D C 2.512 178.865 176.300 0.088 0.000 0.978 145 D CA 0.346 54.385 54.000 0.064 0.000 0.833 145 D CB -0.083 40.743 40.800 0.043 0.000 0.961 145 D HN 0.383 nan 8.370 nan 0.000 0.470 146 I N 0.960 121.550 120.570 0.034 0.000 2.142 146 I HA -0.160 4.009 4.170 -0.000 0.000 0.240 146 I C 2.579 178.713 176.117 0.029 0.000 1.078 146 I CA 1.436 62.750 61.300 0.024 0.000 1.343 146 I CB -0.546 37.451 38.000 -0.004 0.000 1.046 146 I HN 0.019 nan 8.210 nan 0.000 0.405 147 G N -0.199 108.605 108.800 0.008 0.000 2.418 147 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 147 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 147 G C 1.665 176.615 174.900 0.084 0.000 1.158 147 G CA 0.714 45.819 45.100 0.008 0.000 0.771 147 G HN 0.368 nan 8.290 nan 0.000 0.545 148 Y N 2.023 122.323 120.300 -0.000 0.000 2.181 148 Y HA 0.009 4.559 4.550 -0.000 0.000 0.288 148 Y C 2.889 178.820 175.900 0.052 0.000 1.146 148 Y CA 1.346 59.464 58.100 0.030 0.000 1.164 148 Y CB -0.350 38.121 38.460 0.018 0.000 0.982 148 Y HN 0.248 nan 8.280 nan 0.000 0.515 149 A N 0.287 123.144 122.820 0.062 0.000 1.902 149 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 149 A C 2.285 179.857 177.584 -0.020 0.000 1.181 149 A CA 1.979 54.015 52.037 -0.002 0.000 0.623 149 A CB -1.071 17.958 19.000 0.048 0.000 0.818 149 A HN 0.560 nan 8.150 nan 0.000 0.443 150 I N -0.813 119.759 120.570 0.003 0.000 2.163 150 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 150 I C 2.825 178.982 176.117 0.067 0.000 1.081 150 I CA 1.812 63.132 61.300 0.033 0.000 1.353 150 I CB -0.390 37.634 38.000 0.040 0.000 1.054 150 I HN 0.517 nan 8.210 nan 0.000 0.407 151 Q N 0.700 120.520 119.800 0.034 0.000 2.124 151 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 151 Q C 2.272 178.256 176.000 -0.027 0.000 0.977 151 Q CA 2.060 57.887 55.803 0.040 0.000 0.850 151 Q CB 0.076 28.854 28.738 0.067 0.000 0.901 151 Q HN 0.408 nan 8.270 nan 0.000 0.429 152 S N -0.290 115.301 115.700 -0.181 0.000 2.368 152 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 152 S C 1.509 176.078 174.600 -0.052 0.000 1.030 152 S CA 1.195 59.255 58.200 -0.232 0.000 0.999 152 S CB -0.490 62.412 63.200 -0.497 0.000 0.844 152 S HN 0.517 nan 8.310 nan 0.000 0.459 153 Y N 2.115 122.377 120.300 -0.064 0.000 2.200 153 Y HA -0.086 4.464 4.550 -0.000 0.000 0.290 153 Y C 2.437 178.435 175.900 0.163 0.000 1.137 153 Y CA 1.012 59.141 58.100 0.049 0.000 1.163 153 Y CB -0.623 37.859 38.460 0.037 0.000 0.988 153 Y HN 0.228 nan 8.280 nan 0.000 0.518 154 A N 0.078 123.079 122.820 0.302 0.000 1.873 154 A HA -0.179 4.140 4.320 -0.000 0.000 0.215 154 A C 2.058 179.752 177.584 0.183 0.000 1.186 154 A CA 1.849 54.069 52.037 0.304 0.000 0.616 154 A CB -0.668 18.495 19.000 0.271 0.000 0.823 154 A HN 0.585 nan 8.150 nan 0.000 0.442 155 E N -0.414 119.838 120.200 0.088 0.000 2.204 155 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 155 E C 2.313 178.866 176.600 -0.080 0.000 0.989 155 E CA 1.188 57.601 56.400 0.022 0.000 0.824 155 E CB -0.191 29.521 29.700 0.020 0.000 0.756 155 E HN 0.649 nan 8.360 nan 0.000 0.477 156 K N 0.708 121.018 120.400 -0.150 0.000 2.362 156 K HA -0.120 4.200 4.320 -0.000 0.000 0.200 156 K C 1.151 177.472 176.600 -0.464 0.000 1.046 156 K CA 1.366 57.470 56.287 -0.304 0.000 0.952 156 K CB -0.732 31.537 32.500 -0.386 0.000 0.753 156 K HN 0.279 nan 8.250 nan 0.000 0.466 157 H N -0.781 118.110 119.070 -0.299 0.000 2.517 157 H HA 0.206 4.762 4.556 -0.000 0.000 0.282 157 H C 0.576 175.516 175.328 -0.647 0.000 1.023 157 H CA 0.069 55.851 56.048 -0.443 0.000 1.169 157 H CB 0.480 29.973 29.762 -0.448 0.000 1.454 157 H HN 0.564 nan 8.280 nan 0.000 0.556 158 N N -0.226 118.289 118.700 -0.308 0.000 2.776 158 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 158 N C -1.353 174.076 175.510 -0.135 0.000 1.112 158 N CA 0.430 53.351 53.050 -0.216 0.000 0.733 158 N CB -1.373 37.005 38.487 -0.180 0.000 1.097 158 N HN 0.294 nan 8.380 nan 0.000 0.558 159 Y N -0.343 120.002 120.300 0.076 0.000 2.519 159 Y HA 0.648 5.198 4.550 0.000 0.000 0.324 159 Y C 1.199 177.153 175.900 0.090 0.000 1.214 159 Y CA -1.036 57.113 58.100 0.082 0.000 1.260 159 Y CB 1.119 39.636 38.460 0.095 0.000 1.311 159 Y HN 0.152 nan 8.280 nan 0.000 0.505 160 S N -0.555 115.320 115.700 0.292 0.000 2.607 160 S HA 0.826 5.296 4.470 -0.000 0.000 0.303 160 S C -1.323 173.399 174.600 0.204 0.000 1.086 160 S CA -0.848 57.495 58.200 0.239 0.000 0.995 160 S CB 1.579 64.931 63.200 0.255 0.000 1.084 160 S HN 0.300 nan 8.310 nan 0.000 0.507 161 V N 2.091 122.100 119.914 0.159 0.000 2.384 161 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 161 V C -0.019 176.080 176.094 0.008 0.000 1.020 161 V CA -0.874 61.481 62.300 0.091 0.000 0.850 161 V CB 1.441 33.310 31.823 0.078 0.000 0.987 161 V HN 0.834 nan 8.190 nan 0.000 0.436 162 V N 7.046 127.000 119.914 0.067 0.000 2.599 162 V HA 0.100 4.220 4.120 -0.000 0.000 0.300 162 V C 1.411 177.479 176.094 -0.042 0.000 1.034 162 V CA 0.144 62.481 62.300 0.063 0.000 1.115 162 V CB 0.722 32.629 31.823 0.140 0.000 0.934 162 V HN 0.839 nan 8.190 nan 0.000 0.485 163 R N 2.324 122.709 120.500 -0.193 0.000 2.237 163 R HA 0.099 4.439 4.340 -0.000 0.000 0.195 163 R C 1.033 177.281 176.300 -0.088 0.000 0.956 163 R CA 0.318 56.226 56.100 -0.319 0.000 1.029 163 R CB -0.077 29.809 30.300 -0.690 0.000 0.972 163 R HN 0.686 nan 8.270 nan 0.000 0.493 164 D N -0.247 120.090 120.400 -0.105 0.000 2.347 164 D HA 0.005 4.644 4.640 -0.000 0.000 0.213 164 D C -0.154 175.727 176.300 -0.698 0.000 0.985 164 D CA 0.781 54.568 54.000 -0.355 0.000 0.879 164 D CB 0.239 40.791 40.800 -0.414 0.000 0.919 164 D HN 0.136 nan 8.370 nan 0.000 0.526 165 Y N -0.260 120.067 120.300 0.045 0.000 2.477 165 Y HA 0.387 4.937 4.550 0.000 0.000 0.347 165 Y C 0.641 176.596 175.900 0.092 0.000 0.981 165 Y CA -1.032 57.101 58.100 0.055 0.000 1.033 165 Y CB 2.138 40.602 38.460 0.007 0.000 1.245 165 Y HN -0.301 nan 8.280 nan 0.000 0.455 166 T N -1.434 113.258 114.554 0.231 0.000 2.865 166 T HA 0.782 5.132 4.350 -0.000 0.000 0.294 166 T C 0.161 175.014 174.700 0.256 0.000 1.119 166 T CA -0.732 61.484 62.100 0.193 0.000 1.007 166 T CB 1.496 70.436 68.868 0.120 0.000 1.225 166 T HN 0.880 nan 8.240 nan 0.000 0.515 167 G N -0.015 108.910 108.800 0.209 0.000 2.653 167 G HA2 0.585 4.545 3.960 -0.000 0.000 0.265 167 G HA3 0.585 4.545 3.960 -0.000 0.000 0.265 167 G C -0.631 174.420 174.900 0.251 0.000 1.237 167 G CA -0.439 44.790 45.100 0.215 0.000 0.946 167 G HN 1.339 nan 8.290 nan 0.000 0.522 168 H N -3.729 115.474 119.070 0.222 0.000 3.064 168 H HA 0.559 5.114 4.556 -0.000 0.000 0.352 168 H C 0.201 175.695 175.328 0.278 0.000 1.260 168 H CA -0.710 55.467 56.048 0.215 0.000 1.160 168 H CB 0.469 30.389 29.762 0.262 0.000 1.879 168 H HN 0.822 nan 8.280 nan 0.000 0.544 169 G N 0.811 109.804 108.800 0.321 0.000 2.562 169 G HA2 0.359 4.318 3.960 -0.000 0.000 0.233 169 G HA3 0.359 4.318 3.960 -0.000 0.000 0.233 169 G C -0.503 174.622 174.900 0.375 0.000 1.266 169 G CA 0.133 45.440 45.100 0.346 0.000 0.852 169 G HN 0.867 nan 8.290 nan 0.000 0.581 170 I N 0.257 121.033 120.570 0.344 0.000 2.882 170 I HA 0.628 4.798 4.170 -0.000 0.000 0.298 170 I C 0.424 176.736 176.117 0.326 0.000 1.462 170 I CA 0.200 61.668 61.300 0.280 0.000 1.000 170 I CB 1.834 39.983 38.000 0.249 0.000 1.340 170 I HN 0.974 nan 8.210 nan 0.000 0.462 171 G N 4.698 113.654 108.800 0.261 0.000 2.445 171 G HA2 0.065 4.024 3.960 -0.000 0.000 0.104 171 G HA3 0.065 4.024 3.960 -0.000 0.000 0.104 171 G C 0.104 175.096 174.900 0.153 0.000 0.958 171 G CA -0.402 44.942 45.100 0.406 0.000 1.324 171 G HN 0.494 nan 8.290 nan 0.000 0.549 172 R N -0.108 120.267 120.500 -0.207 0.000 2.310 172 R HA 0.425 4.765 4.340 -0.000 0.000 0.202 172 R C -0.037 176.223 176.300 -0.067 0.000 0.933 172 R CA 0.279 56.171 56.100 -0.346 0.000 1.054 172 R CB 0.616 30.591 30.300 -0.542 0.000 0.985 172 R HN 0.172 nan 8.270 nan 0.000 0.489 173 V N 0.339 120.158 119.914 -0.157 0.000 2.769 173 V HA 0.108 4.228 4.120 -0.000 0.000 0.312 173 V C 0.361 176.039 176.094 -0.694 0.000 1.061 173 V CA -0.674 61.446 62.300 -0.300 0.000 0.931 173 V CB 1.733 33.519 31.823 -0.062 0.000 1.010 173 V HN -0.036 nan 8.190 nan 0.000 0.433 174 F N 2.267 121.532 119.950 -1.141 0.000 2.074 174 F HA 0.079 4.606 4.527 -0.000 0.000 0.293 174 F C 0.990 176.329 175.800 -0.768 0.000 1.116 174 F CA 1.219 58.502 58.000 -1.194 0.000 1.212 174 F CB -0.173 38.187 39.000 -1.067 0.000 0.998 174 F HN 0.586 nan 8.300 nan 0.000 0.471 175 H N -0.081 118.948 119.070 -0.067 0.000 2.792 175 H HA 0.321 4.876 4.556 -0.001 0.000 0.298 175 H C -0.837 174.519 175.328 0.047 0.000 1.042 175 H CA -0.765 55.219 56.048 -0.108 0.000 1.300 175 H CB 0.824 30.403 29.762 -0.305 0.000 1.431 175 H HN -0.033 nan 8.280 nan 0.000 0.496 176 D N 1.442 121.982 120.400 0.233 0.000 2.553 176 D HA 0.402 5.041 4.640 -0.000 0.000 0.249 176 D C -0.129 176.282 176.300 0.185 0.000 1.062 176 D CA -0.708 53.399 54.000 0.177 0.000 1.085 176 D CB 1.103 42.004 40.800 0.169 0.000 1.350 176 D HN 0.506 nan 8.370 nan 0.000 0.575 177 K N 0.751 121.230 120.400 0.131 0.000 2.295 177 K HA 0.445 4.765 4.320 -0.000 0.000 0.270 177 K C -2.290 174.379 176.600 0.116 0.000 1.011 177 K CA -0.868 55.479 56.287 0.100 0.000 0.953 177 K CB -0.225 32.312 32.500 0.062 0.000 0.956 177 K HN 0.389 nan 8.250 nan 0.000 0.477 178 P HA 0.391 nan 4.420 nan 0.000 0.292 178 P C -0.771 176.545 177.300 0.026 0.000 1.304 178 P CA -0.609 62.500 63.100 0.016 0.000 0.848 178 P CB 1.231 32.899 31.700 -0.054 0.000 1.260 179 S N 0.157 115.860 115.700 0.005 0.000 2.528 179 S HA 0.297 4.767 4.470 -0.000 0.000 0.277 179 S C 0.384 174.950 174.600 -0.057 0.000 1.297 179 S CA -0.275 57.934 58.200 0.016 0.000 1.052 179 S CB -0.356 62.848 63.200 0.006 0.000 0.917 179 S HN 0.196 nan 8.310 nan 0.000 0.492 180 I N 4.654 125.204 120.570 -0.033 0.000 2.361 180 I HA 0.231 4.401 4.170 -0.000 0.000 0.282 180 I C -0.467 175.621 176.117 -0.048 0.000 1.075 180 I CA -0.621 60.618 61.300 -0.101 0.000 1.205 180 I CB -0.123 37.828 38.000 -0.081 0.000 1.406 180 I HN 0.361 nan 8.210 nan 0.000 0.481 181 L N 6.299 127.449 121.223 -0.120 0.000 2.439 181 L HA 0.209 4.549 4.340 -0.000 0.000 0.269 181 L C 1.586 178.400 176.870 -0.093 0.000 1.179 181 L CA 0.476 55.223 54.840 -0.155 0.000 0.828 181 L CB 0.083 41.851 42.059 -0.484 0.000 1.106 181 L HN 0.383 nan 8.230 nan 0.000 0.467 182 N N 1.460 120.196 118.700 0.062 0.000 2.322 182 N HA 0.017 4.757 4.740 -0.000 0.000 0.194 182 N C -0.917 174.707 175.510 0.191 0.000 1.126 182 N CA 0.241 53.366 53.050 0.125 0.000 0.845 182 N CB 0.250 38.836 38.487 0.164 0.000 0.976 182 N HN 0.598 nan 8.380 nan 0.000 0.475 183 Y N -2.172 118.128 120.300 -0.001 0.000 2.562 183 Y HA 0.813 5.363 4.550 -0.001 0.000 0.345 183 Y C 0.199 176.113 175.900 0.022 0.000 1.045 183 Y CA -1.309 56.791 58.100 0.000 0.000 1.028 183 Y CB 1.213 39.647 38.460 -0.043 0.000 1.297 183 Y HN -0.069 nan 8.280 nan 0.000 0.463 184 G N 1.592 110.431 108.800 0.064 0.000 2.317 184 G HA2 0.488 4.447 3.960 -0.000 0.000 0.293 184 G HA3 0.488 4.447 3.960 -0.000 0.000 0.293 184 G C -2.125 172.873 174.900 0.164 0.000 1.287 184 G CA -1.524 43.577 45.100 0.002 0.000 0.850 184 G HN 0.728 nan 8.290 nan 0.000 0.515 185 R N 0.162 120.708 120.500 0.078 0.000 2.670 185 R HA 0.436 4.776 4.340 -0.000 0.000 0.289 185 R C -0.557 175.688 176.300 -0.092 0.000 0.965 185 R CA -1.038 55.078 56.100 0.027 0.000 0.899 185 R CB 1.452 31.749 30.300 -0.005 0.000 1.173 185 R HN 0.470 nan 8.270 nan 0.000 0.456 186 N N 0.716 119.221 118.700 -0.324 0.000 2.353 186 N HA -0.010 4.729 4.740 -0.000 0.000 0.248 186 N C 1.052 176.472 175.510 -0.149 0.000 1.240 186 N CA 1.726 54.614 53.050 -0.270 0.000 0.862 186 N CB 0.734 38.958 38.487 -0.439 0.000 1.086 186 N HN 0.899 nan 8.380 nan 0.000 0.453 187 G N 0.146 108.892 108.800 -0.090 0.000 2.155 187 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 187 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 187 G C 0.261 175.130 174.900 -0.052 0.000 0.983 187 G CA 0.995 46.057 45.100 -0.062 0.000 0.676 187 G HN 0.896 nan 8.290 nan 0.000 0.528 188 T N -2.386 112.135 114.554 -0.055 0.000 2.942 188 T HA 0.935 5.285 4.350 -0.000 0.000 0.289 188 T C 0.810 175.478 174.700 -0.052 0.000 1.044 188 T CA 0.378 62.449 62.100 -0.048 0.000 1.023 188 T CB 2.443 71.282 68.868 -0.048 0.000 1.123 188 T HN 2.290 nan 8.240 nan 0.000 0.512 189 G N 0.539 109.308 108.800 -0.052 0.000 2.757 189 G HA2 0.164 4.124 3.960 -0.000 0.000 0.638 189 G HA3 0.164 4.124 3.960 -0.000 0.000 0.638 189 G C -0.507 174.363 174.900 -0.050 0.000 1.344 189 G CA -0.509 44.554 45.100 -0.061 0.000 0.855 189 G HN 1.670 nan 8.290 nan 0.000 0.537 190 L N -1.987 119.204 121.223 -0.054 0.000 2.472 190 L HA 0.753 5.093 4.340 -0.000 0.000 0.260 190 L C 0.870 177.720 176.870 -0.034 0.000 1.209 190 L CA -0.009 54.807 54.840 -0.040 0.000 0.817 190 L CB -0.001 42.035 42.059 -0.039 0.000 1.106 190 L HN 0.663 nan 8.230 nan 0.000 0.479 191 T N 2.664 117.210 114.554 -0.014 0.000 2.817 191 T HA 0.492 4.842 4.350 -0.000 0.000 0.293 191 T C 0.264 174.977 174.700 0.021 0.000 0.964 191 T CA -0.368 61.734 62.100 0.003 0.000 1.085 191 T CB 0.407 69.281 68.868 0.010 0.000 0.921 191 T HN 0.452 nan 8.240 nan 0.000 0.502 192 L N 3.760 125.008 121.223 0.042 0.000 2.426 192 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 192 L C 0.629 177.560 176.870 0.102 0.000 1.169 192 L CA 0.121 55.017 54.840 0.093 0.000 0.836 192 L CB 0.336 42.480 42.059 0.141 0.000 1.112 192 L HN 0.469 nan 8.230 nan 0.000 0.465 193 K N 1.901 122.379 120.400 0.129 0.000 2.469 193 K HA 0.264 4.584 4.320 -0.000 0.000 0.254 193 K C -0.937 175.753 176.600 0.150 0.000 0.939 193 K CA -0.933 55.421 56.287 0.113 0.000 0.812 193 K CB 2.263 34.810 32.500 0.080 0.000 1.301 193 K HN 0.465 nan 8.250 nan 0.000 0.433 194 E N 0.501 120.781 120.200 0.134 0.000 2.652 194 E HA -0.056 4.294 4.350 -0.000 0.000 0.255 194 E C 0.512 177.231 176.600 0.198 0.000 0.952 194 E CA 1.471 57.972 56.400 0.168 0.000 0.947 194 E CB 0.071 29.836 29.700 0.108 0.000 0.912 194 E HN 0.791 nan 8.360 nan 0.000 0.489 195 G N 3.732 112.725 108.800 0.323 0.000 2.179 195 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 195 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 195 G C 0.214 175.112 174.900 -0.004 0.000 0.990 195 G CA 0.091 45.352 45.100 0.269 0.000 0.646 195 G HN 0.513 nan 8.290 nan 0.000 0.517 196 M N 0.745 120.422 119.600 0.128 0.000 2.211 196 M HA 0.609 5.088 4.480 -0.000 0.000 0.356 196 M C -0.502 175.938 176.300 0.234 0.000 1.216 196 M CA -0.011 55.398 55.300 0.181 0.000 1.134 196 M CB 0.517 33.327 32.600 0.349 0.000 1.564 196 M HN 0.027 nan 8.290 nan 0.000 0.463 197 F N 3.833 123.927 119.950 0.239 0.000 2.495 197 F HA 0.717 5.244 4.527 0.000 0.000 0.327 197 F C -0.388 175.517 175.800 0.175 0.000 1.103 197 F CA -1.479 56.543 58.000 0.036 0.000 0.949 197 F CB 1.066 40.037 39.000 -0.048 0.000 1.142 197 F HN 0.494 nan 8.300 nan 0.000 0.457 198 F N -1.527 118.574 119.950 0.252 0.000 2.773 198 F HA 0.689 5.216 4.527 -0.000 0.000 0.314 198 F C -0.668 175.135 175.800 0.006 0.000 1.160 198 F CA -1.495 56.565 58.000 0.101 0.000 0.920 198 F CB 0.884 39.931 39.000 0.079 0.000 1.323 198 F HN 0.400 nan 8.300 nan 0.000 0.457 199 T N -0.530 114.095 114.554 0.118 0.000 2.928 199 T HA 0.765 5.115 4.350 -0.000 0.000 0.284 199 T C -1.023 173.791 174.700 0.189 0.000 1.008 199 T CA -0.699 61.417 62.100 0.026 0.000 1.057 199 T CB 1.601 70.342 68.868 -0.212 0.000 1.018 199 T HN 0.748 nan 8.240 nan 0.000 0.493 200 V N 3.233 123.229 119.914 0.137 0.000 2.407 200 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 200 V C -0.161 175.992 176.094 0.098 0.000 1.018 200 V CA -0.728 61.650 62.300 0.130 0.000 0.842 200 V CB 0.981 32.862 31.823 0.097 0.000 0.996 200 V HN 1.114 nan 8.190 nan 0.000 0.426 201 E N 4.833 125.100 120.200 0.110 0.000 3.832 201 E HA 0.316 4.666 4.350 -0.000 0.000 0.250 201 E C -3.031 173.642 176.600 0.122 0.000 1.215 201 E CA -1.554 54.919 56.400 0.122 0.000 1.179 201 E CB 1.449 31.245 29.700 0.159 0.000 1.270 201 E HN 0.466 nan 8.360 nan 0.000 0.405 202 P HA 0.075 nan 4.420 nan 0.000 0.271 202 P C -0.543 176.820 177.300 0.105 0.000 1.216 202 P CA -0.082 63.083 63.100 0.107 0.000 0.776 202 P CB 0.900 32.653 31.700 0.089 0.000 0.881 203 M N 3.778 123.438 119.600 0.100 0.000 2.167 203 M HA 0.399 4.878 4.480 -0.000 0.000 0.333 203 M C -0.311 176.038 176.300 0.080 0.000 1.030 203 M CA -0.490 54.854 55.300 0.074 0.000 0.963 203 M CB 1.364 33.998 32.600 0.057 0.000 1.589 203 M HN 0.128 nan 8.290 nan 0.000 0.431 204 I N 3.479 124.084 120.570 0.059 0.000 2.465 204 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 204 I C -0.667 175.450 176.117 -0.001 0.000 1.014 204 I CA -0.774 60.560 61.300 0.057 0.000 1.093 204 I CB 1.658 39.694 38.000 0.060 0.000 1.267 204 I HN 0.625 nan 8.210 nan 0.000 0.431 205 N N 3.800 122.522 118.700 0.037 0.000 2.417 205 N HA 0.476 5.216 4.740 -0.000 0.000 0.300 205 N C 0.805 176.312 175.510 -0.005 0.000 1.102 205 N CA -0.485 52.575 53.050 0.016 0.000 0.886 205 N CB 2.104 40.637 38.487 0.076 0.000 1.203 205 N HN 0.668 nan 8.380 nan 0.000 0.496 206 A N 0.981 123.772 122.820 -0.049 0.000 2.015 206 A HA 0.128 4.447 4.320 -0.000 0.000 0.219 206 A C 1.264 178.954 177.584 0.177 0.000 1.163 206 A CA 1.685 53.749 52.037 0.045 0.000 0.646 206 A CB -0.522 18.486 19.000 0.014 0.000 0.806 206 A HN 0.652 nan 8.150 nan 0.000 0.448 207 G N -0.606 108.255 108.800 0.102 0.000 3.392 207 G HA2 0.374 4.334 3.960 -0.000 0.000 0.188 207 G HA3 0.374 4.334 3.960 -0.000 0.000 0.188 207 G C -0.159 174.780 174.900 0.064 0.000 1.485 207 G CA -0.440 44.706 45.100 0.076 0.000 0.943 207 G HN 0.517 nan 8.290 nan 0.000 0.627 208 N N -0.663 118.043 118.700 0.009 0.000 2.463 208 N HA 0.324 5.064 4.740 -0.000 0.000 0.270 208 N C 0.566 176.069 175.510 -0.010 0.000 1.205 208 N CA -0.320 52.693 53.050 -0.062 0.000 0.974 208 N CB 1.036 39.432 38.487 -0.151 0.000 1.197 208 N HN 0.627 nan 8.380 nan 0.000 0.504 209 Y N -1.581 118.730 120.300 0.019 0.000 2.546 209 Y HA 0.239 4.789 4.550 -0.000 0.000 0.287 209 Y C -0.349 175.560 175.900 0.015 0.000 1.158 209 Y CA -0.537 57.570 58.100 0.013 0.000 1.307 209 Y CB 0.027 38.477 38.460 -0.017 0.000 1.036 209 Y HN 0.259 nan 8.280 nan 0.000 0.532 210 D N 2.450 122.879 120.400 0.047 0.000 2.424 210 D HA 0.125 4.765 4.640 -0.000 0.000 0.244 210 D C 0.450 176.817 176.300 0.111 0.000 1.134 210 D CA 0.728 54.786 54.000 0.096 0.000 0.881 210 D CB 1.374 42.163 40.800 -0.018 0.000 1.191 210 D HN 0.458 nan 8.370 nan 0.000 0.445 211 T N -1.098 113.539 114.554 0.138 0.000 2.926 211 T HA 0.807 5.157 4.350 -0.000 0.000 0.289 211 T C -0.053 174.719 174.700 0.120 0.000 1.054 211 T CA -0.876 61.306 62.100 0.137 0.000 1.015 211 T CB 1.086 70.074 68.868 0.200 0.000 1.167 211 T HN 0.245 nan 8.240 nan 0.000 0.526 212 I N 1.132 121.768 120.570 0.110 0.000 2.619 212 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 212 I C -1.249 174.927 176.117 0.098 0.000 1.100 212 I CA -1.190 60.166 61.300 0.093 0.000 1.043 212 I CB 2.254 40.296 38.000 0.071 0.000 1.239 212 I HN 0.557 nan 8.210 nan 0.000 0.420 213 L N 4.961 126.244 121.223 0.100 0.000 2.312 213 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 213 L C 0.466 177.377 176.870 0.068 0.000 1.070 213 L CA 0.387 55.283 54.840 0.093 0.000 0.805 213 L CB 1.637 43.755 42.059 0.100 0.000 1.174 213 L HN 0.650 nan 8.230 nan 0.000 0.434 214 S N 3.462 119.208 115.700 0.075 0.000 2.544 214 S HA 0.042 4.512 4.470 -0.000 0.000 0.290 214 S C 1.129 175.758 174.600 0.048 0.000 1.276 214 S CA 0.043 58.284 58.200 0.069 0.000 1.075 214 S CB 0.200 63.455 63.200 0.091 0.000 0.849 214 S HN 0.778 nan 8.310 nan 0.000 0.494 215 K N 4.096 124.519 120.400 0.039 0.000 2.365 215 K HA 0.057 4.376 4.320 -0.000 0.000 0.199 215 K C 1.340 177.955 176.600 0.026 0.000 1.045 215 K CA 0.849 57.151 56.287 0.025 0.000 0.962 215 K CB -0.065 32.448 32.500 0.021 0.000 0.759 215 K HN 0.611 nan 8.250 nan 0.000 0.469 216 L N 0.424 121.671 121.223 0.039 0.000 2.286 216 L HA -0.035 4.305 4.340 -0.000 0.000 0.203 216 L C 1.568 178.471 176.870 0.054 0.000 1.068 216 L CA 0.777 55.641 54.840 0.040 0.000 0.811 216 L CB -0.109 41.974 42.059 0.041 0.000 0.989 216 L HN 0.171 nan 8.230 nan 0.000 0.467 217 D N -1.310 119.138 120.400 0.081 0.000 2.441 217 D HA 0.098 4.738 4.640 -0.000 0.000 0.210 217 D C 1.433 177.842 176.300 0.181 0.000 1.102 217 D CA 0.625 54.703 54.000 0.131 0.000 0.840 217 D CB 0.494 41.378 40.800 0.140 0.000 0.990 217 D HN 0.167 nan 8.370 nan 0.000 0.505 218 G N -0.477 108.367 108.800 0.075 0.000 2.168 218 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.263 218 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.263 218 G C 0.446 175.193 174.900 -0.254 0.000 0.977 218 G CA 0.633 45.677 45.100 -0.093 0.000 0.659 218 G HN 0.410 nan 8.290 nan 0.000 0.533 219 W N -0.935 120.440 121.300 0.126 0.000 4.853 219 W HA 0.296 4.957 4.660 0.002 0.000 0.186 219 W C 1.136 177.755 176.519 0.166 0.000 1.039 219 W CA 0.514 57.976 57.345 0.195 0.000 1.894 219 W CB 0.032 29.665 29.460 0.289 0.000 0.673 219 W HN 0.136 nan 8.180 nan 0.000 1.004 220 T N 3.099 117.867 114.554 0.357 0.000 2.829 220 T HA 0.255 4.604 4.350 -0.000 0.000 0.293 220 T C -0.047 174.713 174.700 0.100 0.000 0.970 220 T CA 0.318 62.542 62.100 0.207 0.000 1.168 220 T CB 0.528 69.481 68.868 0.141 0.000 0.911 220 T HN -0.335 nan 8.240 nan 0.000 0.535 221 V N 5.222 125.135 119.914 -0.001 0.000 2.427 221 V HA 0.586 4.705 4.120 -0.000 0.000 0.286 221 V C 0.689 176.756 176.094 -0.044 0.000 1.034 221 V CA -0.790 61.466 62.300 -0.074 0.000 0.893 221 V CB 1.489 33.108 31.823 -0.340 0.000 0.982 221 V HN 1.098 nan 8.190 nan 0.000 0.452 222 T N 0.008 114.577 114.554 0.025 0.000 2.916 222 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 222 T C -0.055 174.702 174.700 0.096 0.000 1.064 222 T CA -0.606 61.536 62.100 0.071 0.000 1.011 222 T CB 1.707 70.672 68.868 0.162 0.000 1.152 222 T HN 0.737 nan 8.240 nan 0.000 0.510 223 T N -0.711 113.918 114.554 0.126 0.000 2.901 223 T HA 0.262 4.612 4.350 -0.000 0.000 0.301 223 T C 1.212 175.961 174.700 0.081 0.000 1.012 223 T CA -0.765 61.394 62.100 0.099 0.000 1.135 223 T CB 1.103 70.026 68.868 0.093 0.000 0.936 223 T HN 0.846 nan 8.240 nan 0.000 0.539 224 R N 1.600 122.134 120.500 0.057 0.000 2.096 224 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 224 R C 1.386 177.692 176.300 0.009 0.000 1.127 224 R CA 1.976 58.096 56.100 0.032 0.000 0.968 224 R CB -0.306 30.006 30.300 0.020 0.000 0.861 224 R HN 0.886 nan 8.270 nan 0.000 0.440 225 D N -0.441 119.962 120.400 0.004 0.000 2.340 225 D HA -0.041 4.598 4.640 -0.000 0.000 0.220 225 D C -0.031 176.255 176.300 -0.025 0.000 1.039 225 D CA 0.113 54.106 54.000 -0.013 0.000 0.866 225 D CB -0.015 40.777 40.800 -0.013 0.000 0.913 225 D HN 0.196 nan 8.370 nan 0.000 0.523 226 K N -0.311 120.075 120.400 -0.023 0.000 3.209 226 K HA -0.180 4.140 4.320 -0.000 0.000 0.289 226 K C -0.084 176.501 176.600 -0.025 0.000 1.191 226 K CA 0.784 57.019 56.287 -0.087 0.000 0.851 226 K CB -2.023 30.341 32.500 -0.228 0.000 1.242 226 K HN 0.512 nan 8.250 nan 0.000 0.480 227 S N 0.170 115.885 115.700 0.025 0.000 2.593 227 S HA 0.382 4.852 4.470 -0.000 0.000 0.269 227 S C 0.674 175.318 174.600 0.073 0.000 1.334 227 S CA -0.975 57.249 58.200 0.040 0.000 1.015 227 S CB 0.940 64.163 63.200 0.038 0.000 0.912 227 S HN 0.265 nan 8.310 nan 0.000 0.541 228 L N 1.862 123.116 121.223 0.052 0.000 2.483 228 L HA 0.332 4.672 4.340 -0.000 0.000 0.276 228 L C 0.735 177.608 176.870 0.006 0.000 1.213 228 L CA -0.064 54.801 54.840 0.041 0.000 0.843 228 L CB 0.821 42.886 42.059 0.012 0.000 1.107 228 L HN 0.815 nan 8.230 nan 0.000 0.487 229 S N 1.209 116.909 115.700 0.001 0.000 2.541 229 S HA 0.836 5.306 4.470 -0.000 0.000 0.280 229 S C -0.884 173.696 174.600 -0.032 0.000 1.112 229 S CA -0.410 57.779 58.200 -0.019 0.000 0.925 229 S CB 1.729 64.930 63.200 0.001 0.000 1.067 229 S HN 0.719 nan 8.310 nan 0.000 0.479 230 A N 2.889 125.687 122.820 -0.036 0.000 2.423 230 A HA 0.883 5.203 4.320 -0.000 0.000 0.304 230 A C -0.941 176.640 177.584 -0.005 0.000 1.104 230 A CA -0.658 51.362 52.037 -0.028 0.000 0.757 230 A CB 1.866 20.866 19.000 -0.001 0.000 1.313 230 A HN 0.790 nan 8.150 nan 0.000 0.423 231 Q N 0.257 120.022 119.800 -0.059 0.000 2.340 231 Q HA 0.695 5.035 4.340 -0.000 0.000 0.276 231 Q C -2.219 173.696 176.000 -0.142 0.000 1.048 231 Q CA -0.413 55.382 55.803 -0.015 0.000 0.832 231 Q CB 1.688 30.411 28.738 -0.025 0.000 1.373 231 Q HN 0.641 nan 8.270 nan 0.000 0.409 232 F N 0.730 120.684 119.950 0.006 0.000 2.588 232 F HA 0.551 5.078 4.527 0.000 0.000 0.314 232 F C -0.394 175.375 175.800 -0.052 0.000 1.069 232 F CA -0.598 57.389 58.000 -0.021 0.000 0.931 232 F CB 2.456 41.441 39.000 -0.026 0.000 1.260 232 F HN 0.567 nan 8.300 nan 0.000 0.465 233 E N 1.153 121.410 120.200 0.094 0.000 2.331 233 E HA 0.392 4.742 4.350 -0.000 0.000 0.275 233 E C -1.886 174.678 176.600 -0.061 0.000 0.895 233 E CA -0.670 55.756 56.400 0.043 0.000 0.753 233 E CB 1.518 31.276 29.700 0.097 0.000 1.216 233 E HN 0.587 nan 8.360 nan 0.000 0.434 234 H N 1.024 120.137 119.070 0.071 0.000 2.821 234 H HA 0.399 4.955 4.556 -0.000 0.000 0.373 234 H C -0.954 174.379 175.328 0.009 0.000 1.165 234 H CA -0.562 55.508 56.048 0.037 0.000 1.154 234 H CB 2.342 32.092 29.762 -0.020 0.000 1.765 234 H HN 0.410 nan 8.280 nan 0.000 0.549 235 T N 3.756 118.415 114.554 0.175 0.000 2.795 235 T HA 0.519 4.869 4.350 -0.000 0.000 0.282 235 T C 0.649 175.332 174.700 -0.028 0.000 0.980 235 T CA -0.572 61.578 62.100 0.083 0.000 1.012 235 T CB 0.195 69.141 68.868 0.130 0.000 0.936 235 T HN 0.475 nan 8.240 nan 0.000 0.457 236 I N -0.316 120.129 120.570 -0.209 0.000 3.145 236 I HA 1.005 5.175 4.170 -0.000 0.000 0.313 236 I C -0.229 175.586 176.117 -0.503 0.000 1.122 236 I CA -1.251 59.749 61.300 -0.501 0.000 0.987 236 I CB 2.329 40.051 38.000 -0.463 0.000 1.236 236 I HN 0.681 nan 8.210 nan 0.000 0.453 237 G N 1.904 110.352 108.800 -0.585 0.000 2.571 237 G HA2 0.598 4.557 3.960 -0.000 0.000 0.304 237 G HA3 0.598 4.557 3.960 -0.000 0.000 0.304 237 G C -1.267 173.683 174.900 0.083 0.000 1.314 237 G CA -0.720 44.348 45.100 -0.054 0.000 0.975 237 G HN 0.522 nan 8.290 nan 0.000 0.485 238 V N 1.683 121.745 119.914 0.247 0.000 2.461 238 V HA 0.491 4.610 4.120 -0.000 0.000 0.275 238 V C 1.041 177.350 176.094 0.358 0.000 1.047 238 V CA -0.251 62.214 62.300 0.275 0.000 0.955 238 V CB 0.534 32.524 31.823 0.278 0.000 0.988 238 V HN 1.031 nan 8.190 nan 0.000 0.471 239 T N 1.846 116.529 114.554 0.214 0.000 2.893 239 T HA 0.547 4.896 4.350 -0.000 0.000 0.279 239 T C 1.457 176.189 174.700 0.053 0.000 0.991 239 T CA -0.001 62.159 62.100 0.100 0.000 0.950 239 T CB 1.229 70.092 68.868 -0.009 0.000 1.223 239 T HN 0.630 nan 8.240 nan 0.000 0.585 240 K N 0.185 120.576 120.400 -0.015 0.000 2.152 240 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 240 K C 1.301 177.904 176.600 0.006 0.000 1.048 240 K CA 2.040 58.323 56.287 -0.007 0.000 0.933 240 K CB -1.186 31.293 32.500 -0.035 0.000 0.721 240 K HN 0.955 nan 8.250 nan 0.000 0.447 241 D N -4.103 116.292 120.400 -0.007 0.000 2.562 241 D HA 0.291 4.930 4.640 -0.000 0.000 0.246 241 D C 0.664 176.966 176.300 0.003 0.000 1.347 241 D CA 0.530 54.530 54.000 -0.000 0.000 0.800 241 D CB 0.076 40.865 40.800 -0.018 0.000 1.111 241 D HN 0.442 nan 8.370 nan 0.000 0.508 242 G N -0.239 108.566 108.800 0.008 0.000 2.619 242 G HA2 0.491 4.450 3.960 -0.000 0.000 0.146 242 G HA3 0.491 4.450 3.960 -0.000 0.000 0.146 242 G C -1.556 173.402 174.900 0.097 0.000 1.192 242 G CA -0.419 44.691 45.100 0.018 0.000 1.063 242 G HN 0.216 nan 8.290 nan 0.000 0.538 243 F N -0.434 119.501 119.950 -0.025 0.000 2.620 243 F HA 0.913 5.440 4.527 -0.001 0.000 0.320 243 F C -0.737 174.988 175.800 -0.127 0.000 1.069 243 F CA -1.274 56.683 58.000 -0.071 0.000 0.953 243 F CB 2.312 41.250 39.000 -0.103 0.000 1.322 243 F HN 0.600 nan 8.300 nan 0.000 0.479 244 E N 1.974 122.151 120.200 -0.038 0.000 2.246 244 E HA 0.511 4.861 4.350 -0.000 0.000 0.266 244 E C -1.758 174.586 176.600 -0.426 0.000 0.880 244 E CA -0.728 55.529 56.400 -0.238 0.000 0.762 244 E CB 1.927 31.483 29.700 -0.240 0.000 1.180 244 E HN 0.772 nan 8.360 nan 0.000 0.416 245 I N 5.195 125.606 120.570 -0.265 0.000 2.342 245 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 245 I C 0.151 176.046 176.117 -0.369 0.000 1.010 245 I CA -0.420 60.654 61.300 -0.376 0.000 1.308 245 I CB 0.589 38.381 38.000 -0.347 0.000 1.400 245 I HN 0.696 nan 8.210 nan 0.000 0.488 246 F N 2.083 121.942 119.950 -0.151 0.000 2.754 246 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 246 F C 1.949 177.695 175.800 -0.090 0.000 1.122 246 F CA 0.147 58.060 58.000 -0.144 0.000 1.400 246 F CB -0.225 38.640 39.000 -0.224 0.000 1.117 246 F HN 0.462 nan 8.300 nan 0.000 0.587 247 T N -2.073 112.536 114.554 0.091 0.000 3.266 247 T HA 0.361 4.710 4.350 -0.000 0.000 0.278 247 T C 0.204 175.001 174.700 0.162 0.000 1.010 247 T CA -0.166 62.029 62.100 0.158 0.000 0.909 247 T CB -0.726 68.311 68.868 0.283 0.000 1.122 247 T HN -0.098 nan 8.240 nan 0.000 0.536 248 L N 2.291 123.529 121.223 0.024 0.000 2.453 248 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 248 L C 1.045 177.979 176.870 0.106 0.000 1.182 248 L CA -0.401 54.477 54.840 0.064 0.000 0.858 248 L CB 0.621 42.675 42.059 -0.008 0.000 1.120 248 L HN 0.311 nan 8.230 nan 0.000 0.474 249 S N 4.076 119.856 115.700 0.133 0.000 2.515 249 S HA 0.089 4.558 4.470 -0.000 0.000 0.285 249 S C -1.421 173.206 174.600 0.046 0.000 1.265 249 S CA -1.105 57.142 58.200 0.077 0.000 1.079 249 S CB 0.744 63.981 63.200 0.061 0.000 0.877 249 S HN 0.378 nan 8.310 nan 0.000 0.493 250 P HA -0.008 nan 4.420 nan 0.000 0.220 250 P C 0.460 177.772 177.300 0.020 0.000 1.148 250 P CA 1.120 64.237 63.100 0.029 0.000 0.803 250 P CB 0.134 31.854 31.700 0.034 0.000 0.782 251 K N -0.243 120.166 120.400 0.014 0.000 2.458 251 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 251 K C 0.043 176.640 176.600 -0.006 0.000 1.024 251 K CA 0.044 56.334 56.287 0.004 0.000 1.108 251 K CB 0.068 32.568 32.500 0.000 0.000 0.846 251 K HN -0.105 nan 8.250 nan 0.000 0.518 252 K N 0.281 120.679 120.400 -0.003 0.000 3.117 252 K HA -0.187 4.133 4.320 -0.000 0.000 0.269 252 K C -0.481 176.093 176.600 -0.044 0.000 1.098 252 K CA 0.748 57.023 56.287 -0.020 0.000 0.785 252 K CB -2.487 29.993 32.500 -0.033 0.000 1.242 252 K HN 0.300 nan 8.250 nan 0.000 0.491 253 L N 1.270 122.484 121.223 -0.016 0.000 2.536 253 L HA 0.113 4.453 4.340 -0.000 0.000 0.242 253 L C 1.217 178.137 176.870 0.082 0.000 1.280 253 L CA -0.355 54.503 54.840 0.029 0.000 1.221 253 L CB 0.129 42.116 42.059 -0.120 0.000 1.449 253 L HN 0.038 nan 8.230 nan 0.000 0.405 254 D N 0.859 121.227 120.400 -0.054 0.000 2.183 254 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 254 D C -0.051 176.221 176.300 -0.046 0.000 0.962 254 D CA 1.304 55.281 54.000 -0.037 0.000 0.849 254 D CB 0.401 41.125 40.800 -0.127 0.000 0.978 254 D HN 0.402 nan 8.370 nan 0.000 0.488 255 Y N -2.165 118.015 120.300 -0.200 0.000 2.604 255 Y HA 0.478 5.028 4.550 -0.000 0.000 0.331 255 Y C -3.086 172.338 175.900 -0.792 0.000 1.158 255 Y CA -2.670 55.199 58.100 -0.386 0.000 1.056 255 Y CB 0.424 38.365 38.460 -0.865 0.000 1.330 255 Y HN -0.305 nan 8.280 nan 0.000 0.457 256 P HA 0.258 nan 4.420 nan 0.000 0.276 256 P C -2.664 174.276 177.300 -0.601 0.000 1.244 256 P CA -1.354 60.906 63.100 -1.401 0.000 0.801 256 P CB 0.862 31.508 31.700 -1.756 0.000 1.006 257 P HA 0.125 nan 4.420 nan 0.000 0.275 257 P C -1.831 175.158 177.300 -0.519 0.000 1.228 257 P CA -0.140 62.669 63.100 -0.485 0.000 0.786 257 P CB 0.645 32.325 31.700 -0.034 0.000 0.927 258 Y N 0.000 120.199 120.300 -0.168 0.000 2.660 258 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 258 Y CA 0.000 58.015 58.100 -0.142 0.000 1.940 258 Y CB 0.000 38.387 38.460 -0.122 0.000 1.050 258 Y HN 0.000 nan 8.280 nan 0.000 0.758