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 3c3k_1_A DATA FIRST_RESID 7 DATA SEQUENCE KTGMLLVMVS NIANPFCAAV VKGIEKTAEK NGYRILLCNT ESDLARSRSC DATA SEQUENCE LTLLSGKMVD GVITMDALSE LPELQNIIGA FPWVQCAEYD PLSTVSSVSI DATA SEQUENCE DDVAASEYVV DQLVKSGKKR IALINHDLAY QYAQHRESGY LNRLKFHGLD DATA SEQUENCE YSRISYAENL DYMAGKLATF SLLKSAVKPD AIFAISDVLA AGAIQALTES DATA SEQUENCE GLSIPQDVAV VGFDGVDISQ ITVPALTTVQ QPSEQIGMKA VSLLLEQIHS DATA SEQUENCE DXXXXXVHHL LPWKFVRRQS SE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.618 176.600 0.030 0.000 0.988 7 K CA 0.000 56.313 56.287 0.044 0.000 0.838 7 K CB 0.000 32.529 32.500 0.048 0.000 1.064 8 T N -1.447 113.147 114.554 0.067 0.000 3.044 8 T HA 0.280 4.630 4.350 0.000 0.000 0.255 8 T C 1.570 176.275 174.700 0.007 0.000 1.073 8 T CA 1.267 63.400 62.100 0.054 0.000 1.125 8 T CB 0.264 69.191 68.868 0.099 0.000 0.908 8 T HN 0.665 nan 8.240 nan 0.000 0.480 9 G N 1.425 110.192 108.800 -0.056 0.000 2.148 9 G HA2 -0.188 3.773 3.960 0.000 0.000 0.254 9 G HA3 -0.188 3.773 3.960 0.000 0.000 0.254 9 G C -0.021 174.895 174.900 0.027 0.000 0.981 9 G CA 0.312 45.247 45.100 -0.275 0.000 0.670 9 G HN 0.512 nan 8.290 nan 0.000 0.528 10 M N 0.110 119.863 119.600 0.254 0.000 2.393 10 M HA 0.602 5.082 4.480 0.000 0.000 0.316 10 M C -0.041 176.443 176.300 0.305 0.000 1.087 10 M CA -0.517 54.944 55.300 0.268 0.000 0.937 10 M CB 1.872 34.560 32.600 0.146 0.000 1.668 10 M HN 0.078 nan 8.290 nan 0.000 0.438 11 L N 3.261 124.606 121.223 0.205 0.000 2.334 11 L HA 0.608 4.948 4.340 0.000 0.000 0.273 11 L C -0.656 176.261 176.870 0.077 0.000 1.013 11 L CA -1.099 53.791 54.840 0.083 0.000 0.816 11 L CB 1.986 44.020 42.059 -0.041 0.000 1.278 11 L HN 0.486 nan 8.230 nan 0.000 0.431 12 L N 3.058 124.326 121.223 0.076 0.000 2.289 12 L HA 0.532 4.872 4.340 0.000 0.000 0.285 12 L C -0.634 176.269 176.870 0.055 0.000 1.049 12 L CA -0.088 54.785 54.840 0.055 0.000 0.804 12 L CB 1.629 43.708 42.059 0.034 0.000 1.195 12 L HN 0.280 nan 8.230 nan 0.000 0.428 13 V N 6.518 126.462 119.914 0.050 0.000 2.357 13 V HA 0.413 4.533 4.120 0.000 0.000 0.284 13 V C 0.095 176.227 176.094 0.063 0.000 1.018 13 V CA -0.451 61.886 62.300 0.061 0.000 0.841 13 V CB 1.252 33.106 31.823 0.051 0.000 0.991 13 V HN 0.787 nan 8.190 nan 0.000 0.437 14 M N 5.207 124.856 119.600 0.082 0.000 2.084 14 M HA 0.449 4.929 4.480 0.000 0.000 0.351 14 M C -0.620 175.747 176.300 0.111 0.000 1.240 14 M CA -0.202 55.148 55.300 0.083 0.000 1.083 14 M CB 1.447 34.093 32.600 0.076 0.000 1.593 14 M HN 0.397 nan 8.290 nan 0.000 0.463 15 V N 2.541 122.515 119.914 0.100 0.000 2.532 15 V HA 0.246 4.366 4.120 0.000 0.000 0.295 15 V C 0.900 177.081 176.094 0.146 0.000 1.041 15 V CA -0.182 62.187 62.300 0.116 0.000 0.926 15 V CB 1.786 33.659 31.823 0.082 0.000 0.992 15 V HN 1.046 nan 8.190 nan 0.000 0.457 16 S N 2.747 118.567 115.700 0.199 0.000 2.387 16 S HA -0.008 4.462 4.470 0.000 0.000 0.226 16 S C 0.817 175.528 174.600 0.186 0.000 1.026 16 S CA 0.925 59.275 58.200 0.249 0.000 0.972 16 S CB -0.151 63.268 63.200 0.365 0.000 0.814 16 S HN 0.744 nan 8.310 nan 0.000 0.477 17 N N 0.197 118.983 118.700 0.144 0.000 2.875 17 N HA 0.203 4.943 4.740 0.000 0.000 0.253 17 N C 0.343 175.903 175.510 0.084 0.000 1.296 17 N CA -0.339 52.775 53.050 0.107 0.000 0.816 17 N CB 0.722 39.269 38.487 0.100 0.000 1.504 17 N HN 0.370 nan 8.380 nan 0.000 0.582 18 I N 0.024 120.634 120.570 0.067 0.000 2.530 18 I HA -0.038 4.133 4.170 0.000 0.000 0.257 18 I C 1.400 177.542 176.117 0.042 0.000 1.179 18 I CA 1.443 62.772 61.300 0.048 0.000 1.440 18 I CB -0.065 37.958 38.000 0.039 0.000 1.087 18 I HN 0.353 nan 8.210 nan 0.000 0.440 19 A N 1.217 124.065 122.820 0.046 0.000 2.208 19 A HA -0.006 4.315 4.320 0.000 0.000 0.209 19 A C 1.008 178.618 177.584 0.043 0.000 1.161 19 A CA 0.277 52.338 52.037 0.040 0.000 0.782 19 A CB -0.685 18.337 19.000 0.037 0.000 0.816 19 A HN 0.569 nan 8.150 nan 0.000 0.477 20 N N 0.779 119.512 118.700 0.055 0.000 2.422 20 N HA 0.185 4.926 4.740 0.000 0.000 0.264 20 N C -1.748 173.811 175.510 0.081 0.000 1.063 20 N CA -2.295 50.796 53.050 0.068 0.000 0.959 20 N CB 1.392 39.933 38.487 0.090 0.000 1.087 20 N HN -0.004 nan 8.380 nan 0.000 0.483 21 P HA -0.117 nan 4.420 nan 0.000 0.222 21 P C 1.331 178.683 177.300 0.088 0.000 1.147 21 P CA 0.668 63.807 63.100 0.066 0.000 0.790 21 P CB 0.008 31.743 31.700 0.059 0.000 0.780 22 F N 1.089 121.039 119.950 -0.001 0.000 2.095 22 F HA -0.243 4.284 4.527 0.000 0.000 0.298 22 F C 2.238 178.044 175.800 0.009 0.000 1.104 22 F CA 1.541 59.541 58.000 0.001 0.000 1.232 22 F CB -1.087 37.899 39.000 -0.023 0.000 0.987 22 F HN -0.052 nan 8.300 nan 0.000 0.475 23 C N 0.625 119.908 119.300 -0.029 0.000 2.413 23 C HA -0.171 4.290 4.460 0.000 0.000 0.276 23 C C 3.185 178.100 174.990 -0.125 0.000 1.236 23 C CA 1.293 60.256 59.018 -0.092 0.000 1.735 23 C CB -1.881 25.891 27.740 0.053 0.000 2.031 23 C HN 0.669 nan 8.230 nan 0.000 0.474 24 A N 0.302 123.082 122.820 -0.067 0.000 1.902 24 A HA 0.030 4.351 4.320 0.000 0.000 0.217 24 A C 2.344 179.872 177.584 -0.094 0.000 1.181 24 A CA 2.183 54.187 52.037 -0.054 0.000 0.623 24 A CB -0.863 18.126 19.000 -0.019 0.000 0.818 24 A HN 0.603 nan 8.150 nan 0.000 0.443 25 A N -0.742 121.995 122.820 -0.138 0.000 1.929 25 A HA 0.088 4.408 4.320 0.000 0.000 0.216 25 A C 2.194 179.657 177.584 -0.202 0.000 1.176 25 A CA 1.582 53.533 52.037 -0.143 0.000 0.628 25 A CB -0.733 18.194 19.000 -0.122 0.000 0.816 25 A HN 0.361 nan 8.150 nan 0.000 0.444 26 V N -0.404 119.299 119.914 -0.351 0.000 2.358 26 V HA -0.202 3.918 4.120 0.000 0.000 0.246 26 V C 2.551 178.556 176.094 -0.147 0.000 1.047 26 V CA 1.886 64.002 62.300 -0.306 0.000 1.035 26 V CB -0.727 30.834 31.823 -0.437 0.000 0.658 26 V HN 0.358 nan 8.190 nan 0.000 0.452 27 V N 0.473 120.318 119.914 -0.115 0.000 2.407 27 V HA -0.308 3.812 4.120 0.000 0.000 0.248 27 V C 2.466 178.536 176.094 -0.040 0.000 1.055 27 V CA 2.410 64.679 62.300 -0.053 0.000 1.049 27 V CB -0.741 31.063 31.823 -0.031 0.000 0.662 27 V HN 0.638 nan 8.190 nan 0.000 0.455 28 K N 1.021 121.392 120.400 -0.049 0.000 2.032 28 K HA -0.150 4.170 4.320 0.000 0.000 0.209 28 K C 2.074 178.656 176.600 -0.029 0.000 1.048 28 K CA 2.085 58.353 56.287 -0.033 0.000 0.927 28 K CB -0.872 31.607 32.500 -0.035 0.000 0.712 28 K HN 0.397 nan 8.250 nan 0.000 0.441 29 G N 0.751 109.525 108.800 -0.044 0.000 2.402 29 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 29 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 29 G C 1.555 176.440 174.900 -0.024 0.000 1.162 29 G CA 0.982 46.061 45.100 -0.034 0.000 0.777 29 G HN 0.314 nan 8.290 nan 0.000 0.539 30 I N 0.462 121.015 120.570 -0.027 0.000 2.163 30 I HA -0.171 3.999 4.170 0.000 0.000 0.243 30 I C 2.782 178.899 176.117 -0.001 0.000 1.085 30 I CA 1.349 62.640 61.300 -0.015 0.000 1.347 30 I CB -0.225 37.768 38.000 -0.011 0.000 1.044 30 I HN 0.233 nan 8.210 nan 0.000 0.408 31 E N 0.626 120.827 120.200 0.003 0.000 2.110 31 E HA -0.243 4.107 4.350 0.000 0.000 0.193 31 E C 2.185 178.797 176.600 0.020 0.000 0.988 31 E CA 1.114 57.524 56.400 0.017 0.000 0.804 31 E CB 0.009 29.717 29.700 0.013 0.000 0.745 31 E HN 0.406 nan 8.360 nan 0.000 0.458 32 K N -0.040 120.366 120.400 0.009 0.000 2.009 32 K HA -0.117 4.203 4.320 0.000 0.000 0.210 32 K C 2.283 178.895 176.600 0.020 0.000 1.049 32 K CA 1.741 58.035 56.287 0.012 0.000 0.929 32 K CB -0.162 32.340 32.500 0.003 0.000 0.714 32 K HN 0.078 nan 8.250 nan 0.000 0.440 33 T N 0.945 115.508 114.554 0.014 0.000 2.812 33 T HA -0.077 4.273 4.350 0.000 0.000 0.264 33 T C 1.975 176.701 174.700 0.043 0.000 1.042 33 T CA 1.123 63.234 62.100 0.019 0.000 1.140 33 T CB -0.228 68.640 68.868 -0.000 0.000 0.870 33 T HN 0.300 nan 8.240 nan 0.000 0.445 34 A N 1.980 124.827 122.820 0.044 0.000 1.892 34 A HA -0.197 4.123 4.320 0.000 0.000 0.218 34 A C 2.161 179.834 177.584 0.148 0.000 1.188 34 A CA 1.713 53.809 52.037 0.099 0.000 0.631 34 A CB -0.572 18.479 19.000 0.086 0.000 0.822 34 A HN 0.570 nan 8.150 nan 0.000 0.447 35 E N -0.772 119.483 120.200 0.092 0.000 2.358 35 E HA -0.065 4.285 4.350 0.000 0.000 0.195 35 E C 1.699 178.336 176.600 0.061 0.000 1.010 35 E CA 0.542 56.987 56.400 0.075 0.000 0.856 35 E CB -0.030 29.700 29.700 0.049 0.000 0.795 35 E HN 0.557 nan 8.360 nan 0.000 0.504 36 K N 0.447 120.883 120.400 0.060 0.000 2.432 36 K HA 0.032 4.352 4.320 0.000 0.000 0.196 36 K C 0.989 177.627 176.600 0.063 0.000 1.038 36 K CA 0.423 56.739 56.287 0.048 0.000 0.986 36 K CB 0.286 32.808 32.500 0.038 0.000 0.782 36 K HN -0.011 nan 8.250 nan 0.000 0.485 37 N N -0.427 118.336 118.700 0.104 0.000 2.238 37 N HA 0.054 4.794 4.740 0.000 0.000 0.235 37 N C 0.114 175.717 175.510 0.154 0.000 1.209 37 N CA 0.502 53.642 53.050 0.150 0.000 0.879 37 N CB 1.752 40.362 38.487 0.206 0.000 1.136 37 N HN 0.232 nan 8.380 nan 0.000 0.517 38 G N 0.826 109.669 108.800 0.071 0.000 2.147 38 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 38 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 38 G C -0.478 174.330 174.900 -0.153 0.000 1.005 38 G CA 0.191 45.267 45.100 -0.041 0.000 0.713 38 G HN 0.345 nan 8.290 nan 0.000 0.515 39 Y N -0.376 119.939 120.300 0.025 0.000 2.487 39 Y HA 0.805 5.355 4.550 0.000 0.000 0.337 39 Y C 0.873 176.785 175.900 0.021 0.000 1.076 39 Y CA -0.993 57.121 58.100 0.025 0.000 1.115 39 Y CB 1.212 39.686 38.460 0.024 0.000 1.235 39 Y HN 0.061 nan 8.280 nan 0.000 0.468 40 R N 1.751 122.361 120.500 0.183 0.000 2.873 40 R HA 0.557 4.897 4.340 0.000 0.000 0.264 40 R C -1.344 175.037 176.300 0.135 0.000 1.026 40 R CA -0.908 55.264 56.100 0.121 0.000 1.002 40 R CB 1.874 32.217 30.300 0.072 0.000 1.174 40 R HN 0.528 nan 8.270 nan 0.000 0.488 41 I N 2.760 123.383 120.570 0.088 0.000 2.509 41 I HA 0.420 4.590 4.170 0.000 0.000 0.293 41 I C -0.206 175.945 176.117 0.056 0.000 1.020 41 I CA -0.789 60.554 61.300 0.073 0.000 1.088 41 I CB 1.743 39.776 38.000 0.055 0.000 1.267 41 I HN 0.316 nan 8.210 nan 0.000 0.430 42 L N 6.305 127.561 121.223 0.054 0.000 2.334 42 L HA 0.599 4.939 4.340 0.000 0.000 0.276 42 L C -0.639 176.252 176.870 0.036 0.000 1.014 42 L CA -0.659 54.205 54.840 0.041 0.000 0.815 42 L CB 1.974 44.056 42.059 0.039 0.000 1.268 42 L HN 0.300 nan 8.230 nan 0.000 0.428 43 L N 2.016 123.257 121.223 0.031 0.000 2.342 43 L HA 0.557 4.898 4.340 0.000 0.000 0.271 43 L C -0.758 176.130 176.870 0.029 0.000 1.008 43 L CA -0.540 54.319 54.840 0.032 0.000 0.818 43 L CB 2.236 44.314 42.059 0.031 0.000 1.296 43 L HN 0.586 nan 8.230 nan 0.000 0.427 44 C N 2.220 121.540 119.300 0.033 0.000 2.319 44 C HA 0.373 4.833 4.460 0.000 0.000 0.323 44 C C 0.218 175.233 174.990 0.043 0.000 1.277 44 C CA -0.794 58.242 59.018 0.030 0.000 1.517 44 C CB 0.463 28.215 27.740 0.020 0.000 2.206 44 C HN 0.827 nan 8.230 nan 0.000 0.486 45 N N 2.866 121.591 118.700 0.042 0.000 2.549 45 N HA 0.068 4.808 4.740 0.000 0.000 0.267 45 N C 1.442 176.987 175.510 0.057 0.000 1.182 45 N CA 0.550 53.632 53.050 0.054 0.000 1.019 45 N CB 0.778 39.294 38.487 0.048 0.000 1.380 45 N HN 0.844 nan 8.380 nan 0.000 0.505 46 T N -0.383 114.212 114.554 0.068 0.000 2.985 46 T HA -0.044 4.306 4.350 0.000 0.000 0.266 46 T C 0.417 175.161 174.700 0.072 0.000 1.076 46 T CA 0.275 62.411 62.100 0.060 0.000 1.135 46 T CB -0.445 68.458 68.868 0.059 0.000 0.890 46 T HN 0.581 nan 8.240 nan 0.000 0.480 47 E N 1.311 121.575 120.200 0.106 0.000 2.294 47 E HA -0.206 4.144 4.350 0.000 0.000 0.228 47 E C -0.106 176.576 176.600 0.138 0.000 1.253 47 E CA 0.288 56.775 56.400 0.144 0.000 0.716 47 E CB -2.224 27.547 29.700 0.118 0.000 1.184 47 E HN 0.647 nan 8.360 nan 0.000 0.374 48 S N -0.834 114.934 115.700 0.114 0.000 3.581 48 S HA -0.228 4.242 4.470 0.000 0.000 0.354 48 S C -0.133 174.466 174.600 -0.002 0.000 1.059 48 S CA 1.271 59.489 58.200 0.030 0.000 1.060 48 S CB -0.696 62.459 63.200 -0.074 0.000 0.908 48 S HN 0.596 nan 8.310 nan 0.000 0.475 49 D N 0.505 120.914 120.400 0.016 0.000 2.441 49 D HA 0.424 5.064 4.640 0.000 0.000 0.231 49 D C 0.687 176.983 176.300 -0.007 0.000 1.073 49 D CA -0.773 53.228 54.000 0.001 0.000 0.850 49 D CB 0.820 41.628 40.800 0.013 0.000 1.062 49 D HN 0.110 nan 8.370 nan 0.000 0.524 50 L N 4.710 125.921 121.223 -0.020 0.000 2.187 50 L HA -0.032 4.308 4.340 0.000 0.000 0.213 50 L C 1.972 178.826 176.870 -0.026 0.000 1.100 50 L CA 2.137 56.962 54.840 -0.026 0.000 0.765 50 L CB -0.610 41.429 42.059 -0.032 0.000 0.904 50 L HN 0.511 nan 8.230 nan 0.000 0.437 51 A N -0.224 122.584 122.820 -0.020 0.000 1.908 51 A HA -0.246 4.074 4.320 0.000 0.000 0.218 51 A C 2.420 179.993 177.584 -0.018 0.000 1.181 51 A CA 1.999 54.024 52.037 -0.019 0.000 0.627 51 A CB -0.489 18.502 19.000 -0.014 0.000 0.818 51 A HN 0.537 nan 8.150 nan 0.000 0.445 52 R N -0.412 120.082 120.500 -0.010 0.000 2.073 52 R HA -0.030 4.310 4.340 0.000 0.000 0.229 52 R C 2.508 178.798 176.300 -0.017 0.000 1.120 52 R CA 1.379 57.474 56.100 -0.008 0.000 0.967 52 R CB -0.413 29.890 30.300 0.006 0.000 0.862 52 R HN 0.490 nan 8.270 nan 0.000 0.436 53 S N 0.887 116.575 115.700 -0.020 0.000 2.370 53 S HA -0.132 4.339 4.470 0.000 0.000 0.226 53 S C 1.838 176.402 174.600 -0.060 0.000 1.033 53 S CA 1.197 59.374 58.200 -0.038 0.000 1.011 53 S CB -0.185 62.991 63.200 -0.040 0.000 0.852 53 S HN 0.314 nan 8.310 nan 0.000 0.457 54 R N 0.619 121.086 120.500 -0.055 0.000 2.120 54 R HA -0.013 4.327 4.340 0.000 0.000 0.234 54 R C 2.686 178.949 176.300 -0.062 0.000 1.123 54 R CA 1.203 57.265 56.100 -0.064 0.000 0.975 54 R CB -0.411 29.858 30.300 -0.052 0.000 0.866 54 R HN 0.331 nan 8.270 nan 0.000 0.446 55 S N 0.419 116.091 115.700 -0.047 0.000 2.335 55 S HA -0.139 4.332 4.470 0.000 0.000 0.217 55 S C 2.343 176.915 174.600 -0.047 0.000 1.032 55 S CA 1.419 59.595 58.200 -0.040 0.000 0.985 55 S CB -0.261 62.923 63.200 -0.027 0.000 0.896 55 S HN 0.658 nan 8.310 nan 0.000 0.445 56 C N 1.284 120.557 119.300 -0.045 0.000 2.432 56 C HA 0.236 4.696 4.460 0.000 0.000 0.282 56 C C 2.260 177.205 174.990 -0.076 0.000 1.388 56 C CA 0.002 58.992 59.018 -0.046 0.000 1.777 56 C CB -1.902 25.820 27.740 -0.029 0.000 1.882 56 C HN 0.546 nan 8.230 nan 0.000 0.520 57 L N 2.424 123.585 121.223 -0.103 0.000 2.551 57 L HA -0.031 4.309 4.340 0.000 0.000 0.228 57 L C 2.723 179.498 176.870 -0.159 0.000 1.153 57 L CA 1.444 56.189 54.840 -0.157 0.000 0.851 57 L CB -0.640 41.304 42.059 -0.191 0.000 0.959 57 L HN 0.613 nan 8.230 nan 0.000 0.451 58 T N -3.279 111.209 114.554 -0.111 0.000 3.098 58 T HA -0.072 4.278 4.350 0.000 0.000 0.266 58 T C 1.637 176.278 174.700 -0.099 0.000 1.145 58 T CA 0.518 62.558 62.100 -0.100 0.000 1.092 58 T CB -0.297 68.531 68.868 -0.067 0.000 0.908 58 T HN 0.292 nan 8.240 nan 0.000 0.526 59 L N -0.565 120.598 121.223 -0.101 0.000 2.275 59 L HA 0.052 4.392 4.340 0.000 0.000 0.215 59 L C 2.156 178.947 176.870 -0.132 0.000 1.119 59 L CA 0.340 55.130 54.840 -0.083 0.000 0.790 59 L CB -0.521 41.508 42.059 -0.049 0.000 0.919 59 L HN 0.242 nan 8.230 nan 0.000 0.443 60 L N -0.563 120.503 121.223 -0.262 0.000 2.023 60 L HA -0.127 4.213 4.340 0.000 0.000 0.205 60 L C 2.814 179.518 176.870 -0.276 0.000 1.073 60 L CA 2.013 56.568 54.840 -0.476 0.000 0.745 60 L CB -0.996 40.576 42.059 -0.811 0.000 0.900 60 L HN 0.291 nan 8.230 nan 0.000 0.435 61 S N -1.243 114.334 115.700 -0.204 0.000 2.414 61 S HA -0.015 4.456 4.470 0.000 0.000 0.227 61 S C 2.020 176.580 174.600 -0.067 0.000 1.022 61 S CA 0.582 58.711 58.200 -0.120 0.000 0.958 61 S CB -1.065 62.072 63.200 -0.106 0.000 0.797 61 S HN 0.350 nan 8.310 nan 0.000 0.493 62 G N 1.602 110.362 108.800 -0.067 0.000 2.625 62 G HA2 0.010 3.970 3.960 0.000 0.000 0.214 62 G HA3 0.010 3.970 3.960 0.000 0.000 0.214 62 G C 0.472 175.364 174.900 -0.012 0.000 1.132 62 G CA 0.231 45.310 45.100 -0.034 0.000 0.782 62 G HN 0.573 nan 8.290 nan 0.000 0.538 63 K N -1.376 119.020 120.400 -0.008 0.000 3.230 63 K HA -0.170 4.150 4.320 0.000 0.000 0.285 63 K C 1.092 177.727 176.600 0.057 0.000 1.196 63 K CA 0.958 57.269 56.287 0.041 0.000 0.838 63 K CB -1.354 31.171 32.500 0.042 0.000 1.262 63 K HN 0.317 nan 8.250 nan 0.000 0.492 64 M N -0.045 119.581 119.600 0.044 0.000 2.465 64 M HA 0.060 4.540 4.480 0.000 0.000 0.249 64 M C 0.927 177.283 176.300 0.094 0.000 1.130 64 M CA 0.606 55.938 55.300 0.053 0.000 1.067 64 M CB 0.328 32.944 32.600 0.026 0.000 1.394 64 M HN 0.216 nan 8.290 nan 0.000 0.483 65 V N -3.820 116.179 119.914 0.141 0.000 3.130 65 V HA 0.571 4.691 4.120 0.000 0.000 0.310 65 V C -0.433 175.880 176.094 0.364 0.000 1.158 65 V CA -0.776 61.654 62.300 0.216 0.000 1.029 65 V CB 2.316 34.245 31.823 0.177 0.000 1.057 65 V HN -0.081 nan 8.190 nan 0.000 0.436 66 D N 1.024 121.606 120.400 0.305 0.000 2.423 66 D HA 0.484 5.124 4.640 0.000 0.000 0.208 66 D C 0.618 176.819 176.300 -0.166 0.000 1.068 66 D CA 1.490 55.577 54.000 0.145 0.000 0.860 66 D CB 1.249 42.181 40.800 0.220 0.000 0.992 66 D HN 1.148 nan 8.370 nan 0.000 0.504 67 G N -0.675 108.177 108.800 0.087 0.000 2.601 67 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 67 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 67 G C -1.770 173.263 174.900 0.220 0.000 1.456 67 G CA -0.472 44.645 45.100 0.029 0.000 0.804 67 G HN -0.098 nan 8.290 nan 0.000 0.499 68 V N 0.794 120.847 119.914 0.231 0.000 2.588 68 V HA 0.600 4.720 4.120 0.000 0.000 0.304 68 V C -0.363 175.880 176.094 0.249 0.000 1.042 68 V CA -0.610 61.794 62.300 0.174 0.000 0.877 68 V CB 1.694 33.541 31.823 0.041 0.000 0.996 68 V HN 0.667 nan 8.190 nan 0.000 0.425 69 I N 3.757 124.444 120.570 0.196 0.000 2.433 69 I HA 0.592 4.762 4.170 0.000 0.000 0.292 69 I C 0.113 176.380 176.117 0.251 0.000 1.001 69 I CA -0.294 61.153 61.300 0.243 0.000 1.119 69 I CB 2.439 40.515 38.000 0.127 0.000 1.289 69 I HN 0.776 nan 8.210 nan 0.000 0.438 70 T N 2.909 117.676 114.554 0.355 0.000 2.856 70 T HA 0.578 4.928 4.350 0.000 0.000 0.283 70 T C 0.072 174.932 174.700 0.266 0.000 1.008 70 T CA -0.786 61.504 62.100 0.318 0.000 0.997 70 T CB 1.942 71.082 68.868 0.453 0.000 0.992 70 T HN 0.567 nan 8.240 nan 0.000 0.454 71 M N 0.836 120.579 119.600 0.240 0.000 2.347 71 M HA 0.243 4.723 4.480 0.000 0.000 0.302 71 M C -0.708 175.777 176.300 0.309 0.000 1.051 71 M CA -0.467 54.998 55.300 0.275 0.000 0.988 71 M CB 0.123 32.878 32.600 0.259 0.000 1.475 71 M HN 0.626 nan 8.290 nan 0.000 0.530 72 D N 2.430 122.973 120.400 0.238 0.000 2.423 72 D HA 0.231 4.871 4.640 0.000 0.000 0.238 72 D C 0.431 176.751 176.300 0.034 0.000 1.142 72 D CA 0.333 54.426 54.000 0.154 0.000 0.884 72 D CB 0.725 41.588 40.800 0.105 0.000 1.199 72 D HN 0.252 nan 8.370 nan 0.000 0.438 73 A N 1.767 124.410 122.820 -0.295 0.000 2.587 73 A HA -0.058 4.263 4.320 0.000 0.000 0.235 73 A C 1.315 178.696 177.584 -0.338 0.000 1.044 73 A CA -0.274 51.330 52.037 -0.723 0.000 0.754 73 A CB -0.069 18.206 19.000 -1.209 0.000 0.968 73 A HN 0.743 nan 8.150 nan 0.000 0.509 74 L N 3.565 124.600 121.223 -0.313 0.000 2.051 74 L HA -0.196 4.144 4.340 0.000 0.000 0.214 74 L C 2.505 179.263 176.870 -0.186 0.000 1.076 74 L CA 2.864 57.571 54.840 -0.221 0.000 0.758 74 L CB -0.837 41.058 42.059 -0.273 0.000 0.890 74 L HN 0.788 nan 8.230 nan 0.000 0.433 75 S N -1.024 114.534 115.700 -0.236 0.000 2.409 75 S HA -0.332 4.138 4.470 0.000 0.000 0.237 75 S C 2.030 176.555 174.600 -0.124 0.000 1.060 75 S CA 2.010 60.099 58.200 -0.184 0.000 1.052 75 S CB -0.387 62.674 63.200 -0.232 0.000 0.871 75 S HN 0.729 nan 8.310 nan 0.000 0.465 76 E N -0.463 119.666 120.200 -0.119 0.000 2.415 76 E HA 0.110 4.460 4.350 0.000 0.000 0.197 76 E C 1.839 178.445 176.600 0.010 0.000 1.007 76 E CA -0.015 56.350 56.400 -0.058 0.000 0.890 76 E CB 0.056 29.719 29.700 -0.061 0.000 0.891 76 E HN 0.502 nan 8.360 nan 0.000 0.496 77 L N 0.968 122.208 121.223 0.029 0.000 2.083 77 L HA -0.083 4.257 4.340 0.000 0.000 0.209 77 L C -0.736 176.227 176.870 0.155 0.000 1.083 77 L CA 0.958 55.882 54.840 0.141 0.000 0.752 77 L CB -1.385 40.737 42.059 0.105 0.000 0.899 77 L HN 0.125 nan 8.230 nan 0.000 0.433 78 P HA -0.183 nan 4.420 nan 0.000 0.216 78 P C 1.391 178.733 177.300 0.070 0.000 1.153 78 P CA 1.200 64.341 63.100 0.069 0.000 0.848 78 P CB 0.164 31.877 31.700 0.021 0.000 0.787 79 E N -0.174 120.049 120.200 0.038 0.000 2.072 79 E HA -0.110 4.240 4.350 0.000 0.000 0.191 79 E C 1.950 178.553 176.600 0.005 0.000 0.985 79 E CA 0.881 57.290 56.400 0.014 0.000 0.801 79 E CB -1.148 28.547 29.700 -0.009 0.000 0.750 79 E HN 0.077 nan 8.360 nan 0.000 0.452 80 L N 0.430 121.666 121.223 0.022 0.000 2.129 80 L HA -0.244 4.097 4.340 0.000 0.000 0.212 80 L C 2.564 179.376 176.870 -0.096 0.000 1.087 80 L CA 1.511 56.319 54.840 -0.054 0.000 0.757 80 L CB -0.494 41.578 42.059 0.021 0.000 0.896 80 L HN 0.274 nan 8.230 nan 0.000 0.434 81 Q N 0.491 120.381 119.800 0.151 0.000 2.119 81 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 81 Q C 1.887 177.941 176.000 0.090 0.000 0.972 81 Q CA 1.579 57.536 55.803 0.256 0.000 0.847 81 Q CB -0.119 28.820 28.738 0.335 0.000 0.903 81 Q HN 0.368 nan 8.270 nan 0.000 0.433 82 N N -0.029 118.697 118.700 0.043 0.000 2.166 82 N HA -0.105 4.635 4.740 0.000 0.000 0.186 82 N C 1.673 177.164 175.510 -0.032 0.000 1.019 82 N CA 1.593 54.649 53.050 0.011 0.000 0.856 82 N CB -0.152 38.335 38.487 0.001 0.000 0.993 82 N HN 0.399 nan 8.380 nan 0.000 0.426 83 I N 0.308 120.830 120.570 -0.080 0.000 2.277 83 I HA -0.109 4.062 4.170 0.000 0.000 0.243 83 I C 1.864 177.879 176.117 -0.170 0.000 1.094 83 I CA 0.798 62.022 61.300 -0.127 0.000 1.393 83 I CB -0.116 37.788 38.000 -0.159 0.000 1.078 83 I HN -0.012 nan 8.210 nan 0.000 0.417 84 I N 0.259 120.682 120.570 -0.245 0.000 2.406 84 I HA -0.016 4.154 4.170 0.000 0.000 0.249 84 I C 1.838 177.928 176.117 -0.044 0.000 1.122 84 I CA 0.798 61.929 61.300 -0.282 0.000 1.431 84 I CB -0.843 36.743 38.000 -0.690 0.000 1.087 84 I HN 0.429 nan 8.210 nan 0.000 0.424 85 G N 1.333 110.154 108.800 0.034 0.000 2.611 85 G HA2 -0.415 3.546 3.960 0.000 0.000 0.301 85 G HA3 -0.415 3.546 3.960 0.000 0.000 0.301 85 G C 0.888 175.905 174.900 0.195 0.000 1.233 85 G CA 0.455 45.623 45.100 0.114 0.000 0.993 85 G HN 0.527 nan 8.290 nan 0.000 0.553 86 A N -0.635 122.289 122.820 0.173 0.000 2.251 86 A HA 0.604 4.924 4.320 0.000 0.000 0.209 86 A C 0.906 178.615 177.584 0.208 0.000 1.187 86 A CA 0.723 52.867 52.037 0.177 0.000 0.823 86 A CB -0.209 18.860 19.000 0.115 0.000 0.846 86 A HN 1.241 nan 8.150 nan 0.000 0.486 87 F N 1.278 121.265 119.950 0.061 0.000 2.602 87 F HA 0.253 4.781 4.527 0.000 0.000 0.367 87 F C -2.096 173.759 175.800 0.091 0.000 1.126 87 F CA -1.675 56.349 58.000 0.041 0.000 1.321 87 F CB 0.410 39.401 39.000 -0.016 0.000 1.094 87 F HN 0.008 nan 8.300 nan 0.000 0.594 88 P HA -0.064 nan 4.420 nan 0.000 0.262 88 P C -1.488 175.929 177.300 0.195 0.000 1.182 88 P CA 0.557 63.587 63.100 -0.115 0.000 0.761 88 P CB 0.174 31.676 31.700 -0.330 0.000 0.795 89 W N 4.535 125.835 121.300 0.000 0.000 3.624 89 W HA 0.448 5.108 4.660 0.000 0.000 0.312 89 W C -2.289 174.249 176.519 0.032 0.000 1.203 89 W CA -0.517 56.862 57.345 0.056 0.000 1.225 89 W CB 1.154 30.674 29.460 0.100 0.000 1.321 89 W HN 0.016 nan 8.180 nan 0.000 0.506 90 V N 5.429 125.487 119.914 0.239 0.000 2.709 90 V HA 0.400 4.520 4.120 0.000 0.000 0.308 90 V C -0.337 175.723 176.094 -0.058 0.000 1.062 90 V CA -0.863 61.411 62.300 -0.043 0.000 0.901 90 V CB 1.984 33.810 31.823 0.005 0.000 1.003 90 V HN 0.453 nan 8.190 nan 0.000 0.425 91 Q N 2.054 121.738 119.800 -0.194 0.000 2.243 91 Q HA 0.546 4.887 4.340 0.000 0.000 0.252 91 Q C -0.697 175.355 176.000 0.087 0.000 0.909 91 Q CA -0.235 55.561 55.803 -0.011 0.000 0.922 91 Q CB 1.954 30.664 28.738 -0.047 0.000 1.215 91 Q HN 0.767 nan 8.270 nan 0.000 0.427 92 C N 2.165 121.562 119.300 0.161 0.000 2.364 92 C HA 0.710 5.170 4.460 0.000 0.000 0.324 92 C C 1.051 176.190 174.990 0.248 0.000 1.234 92 C CA 0.656 59.770 59.018 0.159 0.000 1.417 92 C CB -0.445 27.375 27.740 0.135 0.000 2.101 92 C HN 1.039 nan 8.230 nan 0.000 0.466 93 A N 4.157 127.138 122.820 0.269 0.000 1.691 93 A HA -0.244 4.076 4.320 0.000 0.000 0.227 93 A C 0.346 178.195 177.584 0.440 0.000 0.423 93 A CA 1.950 54.202 52.037 0.359 0.000 1.102 93 A CB -1.883 17.398 19.000 0.469 0.000 1.455 93 A HN 1.099 nan 8.150 nan 0.000 0.714 94 E N -0.058 120.401 120.200 0.431 0.000 2.156 94 E HA 0.631 4.981 4.350 0.000 0.000 0.279 94 E C -0.541 176.270 176.600 0.351 0.000 0.965 94 E CA -0.116 56.523 56.400 0.398 0.000 0.789 94 E CB 0.661 30.606 29.700 0.409 0.000 1.098 94 E HN 1.146 nan 8.360 nan 0.000 0.397 95 Y N 0.952 121.280 120.300 0.047 0.000 2.744 95 Y HA 0.628 5.178 4.550 0.000 0.000 0.330 95 Y C -1.539 174.315 175.900 -0.077 0.000 1.263 95 Y CA -1.693 56.396 58.100 -0.018 0.000 1.065 95 Y CB 0.922 39.381 38.460 -0.002 0.000 1.306 95 Y HN 0.298 nan 8.280 nan 0.000 0.459 96 D N 2.219 122.514 120.400 -0.176 0.000 2.462 96 D HA 0.408 5.048 4.640 0.000 0.000 0.245 96 D C -2.160 173.992 176.300 -0.248 0.000 1.122 96 D CA -2.767 51.067 54.000 -0.276 0.000 0.864 96 D CB 1.995 42.724 40.800 -0.119 0.000 1.098 96 D HN 0.366 nan 8.370 nan 0.000 0.541 97 P HA -0.031 nan 4.420 nan 0.000 0.230 97 P C 1.305 178.505 177.300 -0.166 0.000 1.158 97 P CA 0.377 63.228 63.100 -0.416 0.000 0.769 97 P CB 0.575 32.157 31.700 -0.198 0.000 0.807 98 L N -0.493 120.687 121.223 -0.071 0.000 2.558 98 L HA 0.070 4.411 4.340 0.000 0.000 0.225 98 L C 1.521 178.436 176.870 0.076 0.000 1.128 98 L CA 0.144 54.995 54.840 0.018 0.000 0.868 98 L CB -0.296 41.754 42.059 -0.014 0.000 1.006 98 L HN 0.047 nan 8.230 nan 0.000 0.454 99 S N -1.706 114.058 115.700 0.107 0.000 2.713 99 S HA 0.194 4.664 4.470 0.000 0.000 0.283 99 S C 1.023 175.724 174.600 0.167 0.000 1.161 99 S CA -0.056 58.211 58.200 0.112 0.000 0.999 99 S CB 1.396 64.629 63.200 0.055 0.000 1.039 99 S HN 0.208 nan 8.310 nan 0.000 0.548 100 T N -1.992 112.602 114.554 0.065 0.000 3.107 100 T HA 0.211 4.561 4.350 0.000 0.000 0.249 100 T C 0.317 174.982 174.700 -0.059 0.000 1.096 100 T CA -0.282 61.821 62.100 0.004 0.000 1.012 100 T CB -0.533 68.343 68.868 0.013 0.000 0.977 100 T HN 0.399 nan 8.240 nan 0.000 0.527 101 V N 3.332 123.202 119.914 -0.072 0.000 2.508 101 V HA 0.320 4.441 4.120 0.000 0.000 0.281 101 V C 0.920 176.903 176.094 -0.184 0.000 1.041 101 V CA -0.712 61.465 62.300 -0.205 0.000 1.016 101 V CB 0.731 32.240 31.823 -0.523 0.000 0.984 101 V HN 0.630 nan 8.190 nan 0.000 0.478 102 S N 4.934 120.528 115.700 -0.177 0.000 2.552 102 S HA 0.295 4.765 4.470 0.000 0.000 0.289 102 S C 0.174 174.724 174.600 -0.083 0.000 1.304 102 S CA 0.231 58.351 58.200 -0.135 0.000 1.063 102 S CB 0.359 63.514 63.200 -0.076 0.000 0.848 102 S HN 1.262 nan 8.310 nan 0.000 0.499 103 S N 2.971 118.673 115.700 0.004 0.000 2.651 103 S HA 0.777 5.248 4.470 0.000 0.000 0.279 103 S C -0.913 173.674 174.600 -0.022 0.000 1.148 103 S CA -0.627 57.566 58.200 -0.012 0.000 0.837 103 S CB 1.513 64.699 63.200 -0.023 0.000 1.138 103 S HN 1.589 nan 8.310 nan 0.000 0.478 104 V N 1.587 121.465 119.914 -0.061 0.000 2.668 104 V HA 0.864 4.984 4.120 0.000 0.000 0.304 104 V C -0.628 175.453 176.094 -0.023 0.000 1.071 104 V CA 0.649 62.931 62.300 -0.030 0.000 0.894 104 V CB 1.252 33.071 31.823 -0.006 0.000 1.008 104 V HN 1.737 nan 8.190 nan 0.000 0.425 105 S N 6.490 122.176 115.700 -0.024 0.000 2.873 105 S HA 0.712 5.182 4.470 0.000 0.000 0.303 105 S C -0.500 174.192 174.600 0.153 0.000 1.222 105 S CA -0.352 57.910 58.200 0.102 0.000 0.923 105 S CB 1.163 64.454 63.200 0.152 0.000 1.286 105 S HN 1.604 nan 8.310 nan 0.000 0.571 106 I N -1.171 119.538 120.570 0.231 0.000 3.076 106 I HA 0.689 4.859 4.170 0.000 0.000 0.313 106 I C -0.808 175.478 176.117 0.281 0.000 1.053 106 I CA -0.659 60.814 61.300 0.287 0.000 1.048 106 I CB 0.868 39.081 38.000 0.355 0.000 1.264 106 I HN 0.540 nan 8.210 nan 0.000 0.498 107 D N 2.070 122.653 120.400 0.307 0.000 2.453 107 D HA 0.092 4.732 4.640 0.000 0.000 0.223 107 D C 0.482 176.839 176.300 0.095 0.000 1.183 107 D CA 0.097 54.229 54.000 0.219 0.000 0.933 107 D CB 0.381 41.335 40.800 0.256 0.000 1.038 107 D HN 0.510 nan 8.370 nan 0.000 0.513 108 D N 2.418 122.902 120.400 0.139 0.000 2.104 108 D HA -0.148 4.492 4.640 0.000 0.000 0.194 108 D C 2.030 178.350 176.300 0.034 0.000 0.994 108 D CA 0.881 54.946 54.000 0.107 0.000 0.830 108 D CB 0.367 41.304 40.800 0.228 0.000 0.959 108 D HN 0.270 nan 8.370 nan 0.000 0.452 109 V N 1.563 121.460 119.914 -0.029 0.000 2.287 109 V HA -0.268 3.852 4.120 0.000 0.000 0.248 109 V C 2.593 178.678 176.094 -0.014 0.000 1.053 109 V CA 1.925 64.197 62.300 -0.046 0.000 1.027 109 V CB -0.857 30.872 31.823 -0.156 0.000 0.646 109 V HN 0.185 nan 8.190 nan 0.000 0.447 110 A N -0.076 122.740 122.820 -0.007 0.000 1.908 110 A HA -0.171 4.149 4.320 0.000 0.000 0.218 110 A C 2.421 179.935 177.584 -0.117 0.000 1.181 110 A CA 2.340 54.410 52.037 0.055 0.000 0.627 110 A CB -0.830 18.320 19.000 0.250 0.000 0.818 110 A HN 0.598 nan 8.150 nan 0.000 0.445 111 A N 0.180 122.699 122.820 -0.502 0.000 1.877 111 A HA -0.083 4.237 4.320 0.000 0.000 0.216 111 A C 2.471 179.916 177.584 -0.231 0.000 1.186 111 A CA 2.323 53.776 52.037 -0.973 0.000 0.620 111 A CB -0.951 17.412 19.000 -1.063 0.000 0.822 111 A HN 0.854 nan 8.150 nan 0.000 0.443 112 S N -0.009 115.749 115.700 0.097 0.000 2.428 112 S HA -0.111 4.359 4.470 0.000 0.000 0.230 112 S C 1.603 176.298 174.600 0.157 0.000 1.014 112 S CA 1.121 59.512 58.200 0.317 0.000 0.957 112 S CB -0.347 63.147 63.200 0.490 0.000 0.784 112 S HN 0.684 nan 8.310 nan 0.000 0.499 113 E N 0.430 120.684 120.200 0.090 0.000 2.077 113 E HA -0.145 4.205 4.350 0.000 0.000 0.193 113 E C 1.761 178.383 176.600 0.037 0.000 0.989 113 E CA 1.256 57.693 56.400 0.062 0.000 0.800 113 E CB -0.306 29.416 29.700 0.036 0.000 0.746 113 E HN 0.701 nan 8.360 nan 0.000 0.452 114 Y N 1.147 121.387 120.300 -0.100 0.000 2.181 114 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 114 Y C 2.172 177.883 175.900 -0.314 0.000 1.146 114 Y CA 1.131 59.152 58.100 -0.132 0.000 1.164 114 Y CB -0.065 38.398 38.460 0.005 0.000 0.982 114 Y HN -0.172 nan 8.280 nan 0.000 0.515 115 V N -0.952 118.806 119.914 -0.260 0.000 2.255 115 V HA -0.354 3.766 4.120 0.000 0.000 0.247 115 V C 2.297 178.166 176.094 -0.374 0.000 1.051 115 V CA 1.876 63.897 62.300 -0.466 0.000 1.018 115 V CB -0.983 30.392 31.823 -0.747 0.000 0.641 115 V HN 0.336 nan 8.190 nan 0.000 0.445 116 V N 0.241 120.028 119.914 -0.212 0.000 2.287 116 V HA -0.290 3.830 4.120 0.000 0.000 0.248 116 V C 2.327 178.367 176.094 -0.089 0.000 1.053 116 V CA 2.327 64.588 62.300 -0.065 0.000 1.027 116 V CB -0.779 31.092 31.823 0.079 0.000 0.646 116 V HN 0.571 nan 8.190 nan 0.000 0.447 117 D N -0.520 119.823 120.400 -0.095 0.000 2.133 117 D HA -0.177 4.463 4.640 0.000 0.000 0.195 117 D C 2.345 178.481 176.300 -0.273 0.000 0.997 117 D CA 1.134 55.075 54.000 -0.099 0.000 0.840 117 D CB -0.262 40.481 40.800 -0.095 0.000 0.947 117 D HN 0.400 nan 8.370 nan 0.000 0.452 118 Q N 0.105 119.641 119.800 -0.440 0.000 2.119 118 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 118 Q C 2.664 178.538 176.000 -0.209 0.000 0.972 118 Q CA 0.423 55.990 55.803 -0.394 0.000 0.847 118 Q CB -0.507 27.875 28.738 -0.594 0.000 0.903 118 Q HN 0.389 nan 8.270 nan 0.000 0.433 119 L N -0.362 120.756 121.223 -0.174 0.000 2.017 119 L HA -0.160 4.180 4.340 0.000 0.000 0.208 119 L C 2.409 179.213 176.870 -0.109 0.000 1.073 119 L CA 0.795 55.580 54.840 -0.093 0.000 0.745 119 L CB -0.589 41.440 42.059 -0.050 0.000 0.894 119 L HN 0.022 nan 8.230 nan 0.000 0.432 120 V N 0.280 120.097 119.914 -0.162 0.000 2.287 120 V HA -0.337 3.783 4.120 0.000 0.000 0.248 120 V C 2.543 178.511 176.094 -0.209 0.000 1.053 120 V CA 2.150 64.310 62.300 -0.233 0.000 1.027 120 V CB -0.557 30.974 31.823 -0.488 0.000 0.646 120 V HN 0.481 nan 8.190 nan 0.000 0.447 121 K N 0.749 121.030 120.400 -0.198 0.000 2.280 121 K HA -0.166 4.154 4.320 0.000 0.000 0.202 121 K C 2.016 178.561 176.600 -0.093 0.000 1.047 121 K CA 1.631 57.836 56.287 -0.138 0.000 0.942 121 K CB -0.200 32.222 32.500 -0.130 0.000 0.739 121 K HN 0.599 nan 8.250 nan 0.000 0.457 122 S N -1.289 114.359 115.700 -0.086 0.000 2.593 122 S HA 0.161 4.631 4.470 0.000 0.000 0.217 122 S C 1.197 175.768 174.600 -0.049 0.000 0.966 122 S CA 0.365 58.533 58.200 -0.052 0.000 0.914 122 S CB 0.303 63.484 63.200 -0.031 0.000 0.776 122 S HN 0.563 nan 8.310 nan 0.000 0.523 123 G N 0.898 109.658 108.800 -0.065 0.000 2.176 123 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 123 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 123 G C -0.092 174.774 174.900 -0.056 0.000 0.986 123 G CA -0.178 44.888 45.100 -0.058 0.000 0.643 123 G HN 0.474 nan 8.290 nan 0.000 0.522 124 K N 0.222 120.588 120.400 -0.057 0.000 2.270 124 K HA 0.508 4.828 4.320 0.000 0.000 0.276 124 K C 0.655 177.223 176.600 -0.055 0.000 1.023 124 K CA -0.116 56.141 56.287 -0.050 0.000 0.955 124 K CB 1.340 33.820 32.500 -0.033 0.000 0.975 124 K HN 0.076 nan 8.250 nan 0.000 0.471 125 K N 1.355 121.723 120.400 -0.054 0.000 2.538 125 K HA 0.120 4.440 4.320 0.000 0.000 0.215 125 K C 0.135 176.718 176.600 -0.028 0.000 1.345 125 K CA 0.256 56.520 56.287 -0.038 0.000 0.985 125 K CB 0.974 33.447 32.500 -0.045 0.000 1.116 125 K HN 0.401 nan 8.250 nan 0.000 0.582 126 R N 1.149 121.581 120.500 -0.114 0.000 2.564 126 R HA 0.424 4.764 4.340 0.000 0.000 0.282 126 R C -0.681 175.497 176.300 -0.203 0.000 1.573 126 R CA -0.242 55.647 56.100 -0.350 0.000 1.588 126 R CB 0.500 30.366 30.300 -0.723 0.000 1.154 126 R HN -0.068 nan 8.270 nan 0.000 0.606 127 I N 1.664 122.367 120.570 0.220 0.000 2.321 127 I HA 0.346 4.516 4.170 0.000 0.000 0.291 127 I C 0.383 176.866 176.117 0.611 0.000 0.998 127 I CA -0.416 61.085 61.300 0.335 0.000 1.227 127 I CB 1.731 39.925 38.000 0.324 0.000 1.368 127 I HN 0.351 nan 8.210 nan 0.000 0.466 128 A N 6.705 129.803 122.820 0.464 0.000 2.312 128 A HA 0.782 5.102 4.320 0.000 0.000 0.328 128 A C -0.976 176.643 177.584 0.058 0.000 1.158 128 A CA -0.521 51.724 52.037 0.347 0.000 0.821 128 A CB 1.215 20.393 19.000 0.297 0.000 1.170 128 A HN 0.621 nan 8.150 nan 0.000 0.490 129 L N 2.130 123.173 121.223 -0.300 0.000 2.307 129 L HA 0.629 4.969 4.340 0.000 0.000 0.284 129 L C -0.880 175.760 176.870 -0.384 0.000 1.023 129 L CA -0.201 54.319 54.840 -0.532 0.000 0.810 129 L CB 1.113 42.523 42.059 -1.082 0.000 1.231 129 L HN 0.568 nan 8.230 nan 0.000 0.423 130 I N 5.295 125.677 120.570 -0.314 0.000 2.306 130 I HA 0.353 4.523 4.170 0.000 0.000 0.288 130 I C -0.072 175.864 176.117 -0.303 0.000 1.036 130 I CA -0.294 60.842 61.300 -0.272 0.000 1.221 130 I CB 0.803 38.703 38.000 -0.165 0.000 1.385 130 I HN 0.603 nan 8.210 nan 0.000 0.472 131 N N 4.804 123.305 118.700 -0.333 0.000 2.485 131 N HA 0.398 5.138 4.740 0.000 0.000 0.280 131 N C -0.223 175.307 175.510 0.034 0.000 1.205 131 N CA -0.323 52.600 53.050 -0.213 0.000 0.959 131 N CB 1.626 39.946 38.487 -0.278 0.000 1.206 131 N HN 0.609 nan 8.380 nan 0.000 0.545 132 H N -0.951 118.119 119.070 0.001 0.000 5.245 132 H HA 0.226 4.783 4.556 0.000 0.000 0.096 132 H C -0.998 174.389 175.328 0.099 0.000 1.319 132 H CA -0.243 55.830 56.048 0.043 0.000 0.437 132 H CB 0.663 30.411 29.762 -0.024 0.000 1.673 132 H HN 0.469 nan 8.280 nan 0.000 0.157 133 D N 1.118 121.269 120.400 -0.415 0.000 2.414 133 D HA 0.148 4.788 4.640 0.000 0.000 0.232 133 D C 0.743 176.964 176.300 -0.132 0.000 1.070 133 D CA -0.244 53.557 54.000 -0.332 0.000 0.839 133 D CB 1.121 41.665 40.800 -0.426 0.000 1.079 133 D HN 0.409 nan 8.370 nan 0.000 0.521 134 L N 2.869 124.012 121.223 -0.134 0.000 2.549 134 L HA -0.030 4.310 4.340 0.000 0.000 0.229 134 L C 2.250 179.017 176.870 -0.173 0.000 1.158 134 L CA 0.450 55.208 54.840 -0.136 0.000 0.842 134 L CB -0.167 41.802 42.059 -0.150 0.000 0.952 134 L HN 0.457 nan 8.230 nan 0.000 0.452 135 A N -0.602 122.111 122.820 -0.177 0.000 1.978 135 A HA -0.188 4.133 4.320 0.000 0.000 0.220 135 A C 0.607 177.952 177.584 -0.399 0.000 1.170 135 A CA 1.003 52.882 52.037 -0.264 0.000 0.636 135 A CB -0.549 18.285 19.000 -0.278 0.000 0.810 135 A HN 0.304 nan 8.150 nan 0.000 0.448 136 Y N -0.128 119.933 120.300 -0.398 0.000 2.359 136 Y HA 0.244 4.795 4.550 0.000 0.000 0.334 136 Y C 1.448 176.972 175.900 -0.627 0.000 1.058 136 Y CA 0.164 57.899 58.100 -0.608 0.000 1.244 136 Y CB 0.832 38.626 38.460 -1.109 0.000 1.187 136 Y HN 0.367 nan 8.280 nan 0.000 0.510 137 Q N 2.388 121.920 119.800 -0.446 0.000 2.226 137 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 137 Q C 1.328 177.015 176.000 -0.521 0.000 0.975 137 Q CA 1.865 57.362 55.803 -0.511 0.000 0.866 137 Q CB -0.109 28.271 28.738 -0.597 0.000 0.915 137 Q HN 0.944 nan 8.270 nan 0.000 0.440 138 Y N -2.331 117.857 120.300 -0.188 0.000 2.314 138 Y HA 0.168 4.718 4.550 0.000 0.000 0.293 138 Y C 1.981 177.779 175.900 -0.170 0.000 1.129 138 Y CA 0.556 58.552 58.100 -0.173 0.000 1.201 138 Y CB -1.038 37.336 38.460 -0.142 0.000 0.999 138 Y HN 0.074 nan 8.280 nan 0.000 0.541 139 A N 0.990 123.626 122.820 -0.307 0.000 1.898 139 A HA -0.216 4.104 4.320 0.000 0.000 0.216 139 A C 2.182 179.716 177.584 -0.083 0.000 1.181 139 A CA 1.752 53.707 52.037 -0.137 0.000 0.620 139 A CB -0.791 18.111 19.000 -0.163 0.000 0.819 139 A HN 0.623 nan 8.150 nan 0.000 0.442 140 Q N -1.056 118.664 119.800 -0.132 0.000 2.061 140 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 140 Q C 1.997 178.031 176.000 0.057 0.000 0.984 140 Q CA 1.904 57.669 55.803 -0.063 0.000 0.846 140 Q CB -0.365 28.291 28.738 -0.138 0.000 0.902 140 Q HN 0.877 nan 8.270 nan 0.000 0.421 141 H N -0.201 118.844 119.070 -0.041 0.000 2.353 141 H HA -0.031 4.525 4.556 0.000 0.000 0.300 141 H C 2.250 177.582 175.328 0.007 0.000 1.090 141 H CA 0.755 56.796 56.048 -0.012 0.000 1.327 141 H CB 0.233 29.993 29.762 -0.003 0.000 1.383 141 H HN 0.110 nan 8.280 nan 0.000 0.508 142 R N 0.485 121.050 120.500 0.109 0.000 2.115 142 R HA -0.121 4.219 4.340 0.000 0.000 0.230 142 R C 2.279 178.631 176.300 0.086 0.000 1.111 142 R CA 1.181 57.306 56.100 0.042 0.000 0.976 142 R CB -0.013 30.185 30.300 -0.169 0.000 0.870 142 R HN 0.454 nan 8.270 nan 0.000 0.445 143 E N 0.502 120.736 120.200 0.057 0.000 2.072 143 E HA -0.144 4.206 4.350 0.000 0.000 0.191 143 E C 1.538 178.255 176.600 0.195 0.000 0.985 143 E CA 1.496 57.964 56.400 0.112 0.000 0.801 143 E CB 0.165 29.913 29.700 0.080 0.000 0.750 143 E HN 0.177 nan 8.360 nan 0.000 0.452 144 S N 0.043 115.829 115.700 0.144 0.000 2.368 144 S HA -0.101 4.369 4.470 0.000 0.000 0.225 144 S C 1.965 176.637 174.600 0.121 0.000 1.030 144 S CA 0.912 59.184 58.200 0.120 0.000 0.999 144 S CB -0.513 62.739 63.200 0.087 0.000 0.844 144 S HN 0.525 nan 8.310 nan 0.000 0.459 145 G N 0.432 109.314 108.800 0.136 0.000 2.418 145 G HA2 -0.258 3.703 3.960 0.000 0.000 0.217 145 G HA3 -0.258 3.703 3.960 0.000 0.000 0.217 145 G C 1.214 176.229 174.900 0.192 0.000 1.158 145 G CA 0.962 46.141 45.100 0.131 0.000 0.771 145 G HN 0.576 nan 8.290 nan 0.000 0.545 146 Y N 1.073 121.457 120.300 0.140 0.000 2.070 146 Y HA -0.120 4.431 4.550 0.000 0.000 0.280 146 Y C 2.596 178.566 175.900 0.116 0.000 1.148 146 Y CA 1.692 59.891 58.100 0.165 0.000 1.125 146 Y CB -0.325 38.244 38.460 0.181 0.000 0.975 146 Y HN 0.090 nan 8.280 nan 0.000 0.492 147 L N 0.479 121.708 121.223 0.010 0.000 2.083 147 L HA -0.266 4.074 4.340 0.000 0.000 0.209 147 L C 2.124 178.957 176.870 -0.062 0.000 1.083 147 L CA 1.282 56.057 54.840 -0.109 0.000 0.752 147 L CB -0.743 41.343 42.059 0.044 0.000 0.899 147 L HN 0.360 nan 8.230 nan 0.000 0.433 148 N N 0.128 118.827 118.700 -0.002 0.000 2.094 148 N HA -0.173 4.567 4.740 0.000 0.000 0.191 148 N C 1.874 177.384 175.510 0.001 0.000 1.023 148 N CA 1.247 54.297 53.050 -0.001 0.000 0.857 148 N CB -0.202 38.282 38.487 -0.004 0.000 1.013 148 N HN 0.219 nan 8.380 nan 0.000 0.426 149 R N -0.110 120.389 120.500 -0.003 0.000 2.210 149 R HA 0.160 4.501 4.340 0.000 0.000 0.203 149 R C 1.888 178.245 176.300 0.094 0.000 1.010 149 R CA 0.009 56.136 56.100 0.045 0.000 1.008 149 R CB -0.781 29.566 30.300 0.079 0.000 0.923 149 R HN 0.183 nan 8.270 nan 0.000 0.469 150 L N 1.494 122.694 121.223 -0.038 0.000 2.017 150 L HA -0.117 4.223 4.340 0.000 0.000 0.208 150 L C 2.447 179.317 176.870 0.000 0.000 1.073 150 L CA 1.785 56.594 54.840 -0.052 0.000 0.745 150 L CB -0.726 41.191 42.059 -0.236 0.000 0.894 150 L HN 0.119 nan 8.230 nan 0.000 0.432 151 K N -1.174 119.221 120.400 -0.008 0.000 2.025 151 K HA -0.239 4.081 4.320 0.000 0.000 0.207 151 K C 2.312 178.925 176.600 0.021 0.000 1.049 151 K CA 1.369 57.660 56.287 0.007 0.000 0.933 151 K CB -0.371 32.135 32.500 0.009 0.000 0.714 151 K HN 0.110 nan 8.250 nan 0.000 0.438 152 F N 1.870 121.747 119.950 -0.123 0.000 2.065 152 F HA -0.272 4.255 4.527 0.000 0.000 0.298 152 F C 2.090 177.775 175.800 -0.191 0.000 1.112 152 F CA 1.897 59.779 58.000 -0.197 0.000 1.212 152 F CB -0.359 38.443 39.000 -0.331 0.000 0.975 152 F HN 0.217 nan 8.300 nan 0.000 0.476 153 H N 0.038 119.062 119.070 -0.078 0.000 2.555 153 H HA 0.190 4.747 4.556 0.000 0.000 0.269 153 H C 1.813 177.039 175.328 -0.169 0.000 0.988 153 H CA 0.728 56.663 56.048 -0.189 0.000 1.178 153 H CB -0.735 29.021 29.762 -0.009 0.000 1.373 153 H HN 0.443 nan 8.280 nan 0.000 0.588 154 G N 1.082 109.857 108.800 -0.042 0.000 2.256 154 G HA2 -0.252 3.709 3.960 0.000 0.000 0.272 154 G HA3 -0.252 3.709 3.960 0.000 0.000 0.272 154 G C -0.014 174.887 174.900 0.001 0.000 1.076 154 G CA 0.004 45.080 45.100 -0.040 0.000 0.882 154 G HN 0.266 nan 8.290 nan 0.000 0.497 155 L N 0.360 121.600 121.223 0.029 0.000 2.334 155 L HA 0.414 4.755 4.340 0.000 0.000 0.277 155 L C 1.304 178.201 176.870 0.046 0.000 1.075 155 L CA -0.316 54.550 54.840 0.044 0.000 0.804 155 L CB 0.987 43.084 42.059 0.064 0.000 1.174 155 L HN 0.387 nan 8.230 nan 0.000 0.438 156 D N 0.820 121.260 120.400 0.067 0.000 2.379 156 D HA -0.085 4.555 4.640 0.000 0.000 0.208 156 D C 0.224 176.588 176.300 0.107 0.000 1.065 156 D CA -0.115 53.925 54.000 0.066 0.000 0.848 156 D CB 0.134 40.959 40.800 0.041 0.000 0.949 156 D HN 0.357 nan 8.370 nan 0.000 0.509 157 Y N 1.752 122.061 120.300 0.015 0.000 2.335 157 Y HA 0.375 4.925 4.550 0.000 0.000 0.331 157 Y C -0.541 175.386 175.900 0.046 0.000 1.094 157 Y CA -0.197 57.923 58.100 0.034 0.000 1.253 157 Y CB 1.098 39.583 38.460 0.041 0.000 1.203 157 Y HN -0.105 nan 8.280 nan 0.000 0.508 158 S N 6.873 122.288 115.700 -0.476 0.000 2.652 158 S HA 0.601 5.071 4.470 0.000 0.000 0.273 158 S C -1.544 172.805 174.600 -0.419 0.000 1.172 158 S CA -0.762 57.287 58.200 -0.251 0.000 1.009 158 S CB 0.567 63.711 63.200 -0.094 0.000 1.094 158 S HN 0.859 nan 8.310 nan 0.000 0.471 159 R N 3.491 123.813 120.500 -0.297 0.000 2.533 159 R HA 0.606 4.946 4.340 0.000 0.000 0.288 159 R C -1.493 174.742 176.300 -0.108 0.000 1.039 159 R CA -0.404 55.564 56.100 -0.220 0.000 0.909 159 R CB 1.601 31.717 30.300 -0.307 0.000 1.195 159 R HN 0.630 nan 8.270 nan 0.000 0.438 160 I N 1.317 121.792 120.570 -0.158 0.000 2.406 160 I HA 0.310 4.481 4.170 0.000 0.000 0.290 160 I C -0.281 175.595 176.117 -0.403 0.000 0.999 160 I CA -0.496 60.594 61.300 -0.350 0.000 1.124 160 I CB 2.202 39.946 38.000 -0.426 0.000 1.289 160 I HN 0.373 nan 8.210 nan 0.000 0.441 161 S N 5.416 120.870 115.700 -0.410 0.000 2.454 161 S HA 0.533 5.003 4.470 0.000 0.000 0.306 161 S C -1.067 173.290 174.600 -0.404 0.000 1.100 161 S CA -0.372 57.652 58.200 -0.294 0.000 1.087 161 S CB 0.424 63.545 63.200 -0.132 0.000 1.019 161 S HN 0.318 nan 8.310 nan 0.000 0.480 162 Y N 2.866 123.150 120.300 -0.026 0.000 2.404 162 Y HA 0.496 5.046 4.550 0.000 0.000 0.344 162 Y C 0.785 176.694 175.900 0.015 0.000 0.970 162 Y CA -0.599 57.493 58.100 -0.013 0.000 1.180 162 Y CB 0.746 39.195 38.460 -0.019 0.000 1.138 162 Y HN 0.783 nan 8.280 nan 0.000 0.510 163 A N 2.863 125.760 122.820 0.129 0.000 2.450 163 A HA 0.173 4.493 4.320 0.000 0.000 0.255 163 A C 1.341 179.055 177.584 0.217 0.000 1.096 163 A CA -0.374 51.723 52.037 0.101 0.000 0.778 163 A CB 0.410 19.410 19.000 0.001 0.000 1.031 163 A HN 0.888 nan 8.150 nan 0.000 0.494 164 E N 2.393 122.674 120.200 0.134 0.000 2.072 164 E HA -0.067 4.284 4.350 0.000 0.000 0.190 164 E C 0.184 176.908 176.600 0.207 0.000 0.982 164 E CA 1.268 57.763 56.400 0.159 0.000 0.803 164 E CB 0.083 29.831 29.700 0.080 0.000 0.755 164 E HN 0.739 nan 8.360 nan 0.000 0.453 165 N N 0.203 118.930 118.700 0.046 0.000 2.404 165 N HA 0.171 4.911 4.740 0.000 0.000 0.297 165 N C -1.065 174.265 175.510 -0.300 0.000 1.163 165 N CA -0.564 52.461 53.050 -0.043 0.000 0.864 165 N CB 1.268 39.731 38.487 -0.039 0.000 1.247 165 N HN 0.048 nan 8.380 nan 0.000 0.510 166 L N 2.763 123.770 121.223 -0.359 0.000 2.423 166 L HA 0.200 4.540 4.340 0.000 0.000 0.249 166 L C -0.747 176.032 176.870 -0.151 0.000 1.276 166 L CA 0.156 54.775 54.840 -0.368 0.000 1.199 166 L CB -1.768 40.101 42.059 -0.316 0.000 1.407 166 L HN 0.677 nan 8.230 nan 0.000 0.410 167 D N 0.158 120.483 120.400 -0.125 0.000 2.570 167 D HA 0.064 4.704 4.640 0.000 0.000 0.244 167 D C 0.718 176.997 176.300 -0.035 0.000 1.178 167 D CA -0.665 53.307 54.000 -0.047 0.000 0.881 167 D CB 0.539 41.309 40.800 -0.051 0.000 1.453 167 D HN 0.169 nan 8.370 nan 0.000 0.447 168 Y N 0.049 120.319 120.300 -0.050 0.000 2.151 168 Y HA -0.191 4.360 4.550 0.000 0.000 0.284 168 Y C 1.857 177.727 175.900 -0.051 0.000 1.166 168 Y CA 1.290 59.360 58.100 -0.050 0.000 1.163 168 Y CB -0.487 37.951 38.460 -0.037 0.000 0.974 168 Y HN 0.160 nan 8.280 nan 0.000 0.511 169 M N 1.236 120.298 119.600 -0.897 0.000 2.149 169 M HA -0.182 4.298 4.480 0.000 0.000 0.261 169 M C 2.486 178.626 176.300 -0.267 0.000 1.064 169 M CA 1.564 56.474 55.300 -0.650 0.000 1.102 169 M CB -1.631 30.610 32.600 -0.598 0.000 1.369 169 M HN 0.629 nan 8.290 nan 0.000 0.408 170 A N -0.038 122.665 122.820 -0.196 0.000 1.877 170 A HA -0.049 4.271 4.320 0.000 0.000 0.216 170 A C 2.427 179.953 177.584 -0.098 0.000 1.186 170 A CA 2.079 54.047 52.037 -0.114 0.000 0.620 170 A CB -1.483 17.453 19.000 -0.105 0.000 0.822 170 A HN 0.502 nan 8.150 nan 0.000 0.443 171 G N -0.510 108.231 108.800 -0.097 0.000 2.418 171 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 171 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 171 G C 1.644 176.472 174.900 -0.120 0.000 1.158 171 G CA 1.284 46.333 45.100 -0.085 0.000 0.771 171 G HN 0.603 nan 8.290 nan 0.000 0.545 172 K N -0.014 120.303 120.400 -0.139 0.000 2.009 172 K HA 0.039 4.359 4.320 0.000 0.000 0.210 172 K C 2.457 178.856 176.600 -0.335 0.000 1.049 172 K CA 0.975 57.105 56.287 -0.262 0.000 0.929 172 K CB -0.283 32.111 32.500 -0.177 0.000 0.714 172 K HN 0.307 nan 8.250 nan 0.000 0.440 173 L N 0.318 121.469 121.223 -0.120 0.000 2.141 173 L HA -0.093 4.247 4.340 0.000 0.000 0.209 173 L C 2.618 179.502 176.870 0.023 0.000 1.094 173 L CA 0.935 55.798 54.840 0.038 0.000 0.763 173 L CB -0.626 41.467 42.059 0.056 0.000 0.908 173 L HN 0.320 nan 8.230 nan 0.000 0.437 174 A N 0.185 122.983 122.820 -0.036 0.000 1.883 174 A HA -0.213 4.108 4.320 0.000 0.000 0.217 174 A C 2.371 179.937 177.584 -0.031 0.000 1.186 174 A CA 2.449 54.468 52.037 -0.029 0.000 0.624 174 A CB -0.892 18.073 19.000 -0.057 0.000 0.822 174 A HN 0.369 nan 8.150 nan 0.000 0.444 175 T N -0.361 114.133 114.554 -0.100 0.000 2.708 175 T HA -0.117 4.233 4.350 0.000 0.000 0.266 175 T C 1.524 176.212 174.700 -0.021 0.000 1.037 175 T CA 1.600 63.635 62.100 -0.109 0.000 1.146 175 T CB -0.447 68.291 68.868 -0.217 0.000 0.865 175 T HN 0.364 nan 8.240 nan 0.000 0.435 176 F N 1.584 121.545 119.950 0.019 0.000 2.202 176 F HA -0.074 4.453 4.527 0.000 0.000 0.301 176 F C 2.853 178.666 175.800 0.021 0.000 1.082 176 F CA 0.677 58.689 58.000 0.020 0.000 1.313 176 F CB -1.182 37.827 39.000 0.015 0.000 1.024 176 F HN 0.173 nan 8.300 nan 0.000 0.495 177 S N 0.156 115.973 115.700 0.195 0.000 2.368 177 S HA -0.136 4.334 4.470 0.000 0.000 0.224 177 S C 2.119 176.780 174.600 0.101 0.000 1.029 177 S CA 0.973 59.246 58.200 0.123 0.000 0.988 177 S CB -0.456 62.794 63.200 0.083 0.000 0.838 177 S HN 0.367 nan 8.310 nan 0.000 0.462 178 L N 0.775 122.052 121.223 0.091 0.000 2.201 178 L HA 0.049 4.389 4.340 0.000 0.000 0.212 178 L C 2.141 179.083 176.870 0.120 0.000 1.105 178 L CA 0.834 55.735 54.840 0.102 0.000 0.775 178 L CB -0.366 41.747 42.059 0.090 0.000 0.913 178 L HN 0.348 nan 8.230 nan 0.000 0.440 179 L N -0.868 120.431 121.223 0.126 0.000 2.554 179 L HA -0.070 4.270 4.340 0.000 0.000 0.226 179 L C 2.309 179.243 176.870 0.108 0.000 1.137 179 L CA 0.445 55.359 54.840 0.124 0.000 0.863 179 L CB -0.236 41.920 42.059 0.162 0.000 0.985 179 L HN 0.173 nan 8.230 nan 0.000 0.451 180 K N -0.128 120.334 120.400 0.104 0.000 2.155 180 K HA 0.014 4.334 4.320 0.000 0.000 0.203 180 K C 0.945 177.585 176.600 0.067 0.000 1.052 180 K CA 0.136 56.468 56.287 0.075 0.000 0.948 180 K CB 0.214 32.754 32.500 0.066 0.000 0.728 180 K HN 0.201 nan 8.250 nan 0.000 0.448 181 S N 0.434 116.182 115.700 0.080 0.000 2.572 181 S HA -0.005 4.465 4.470 0.000 0.000 0.267 181 S C 1.197 175.839 174.600 0.071 0.000 1.361 181 S CA -0.004 58.244 58.200 0.080 0.000 1.009 181 S CB 1.272 64.539 63.200 0.111 0.000 0.888 181 S HN 0.340 nan 8.310 nan 0.000 0.553 182 A N 1.581 124.439 122.820 0.063 0.000 1.908 182 A HA 0.027 4.347 4.320 0.000 0.000 0.218 182 A C 0.873 178.493 177.584 0.060 0.000 1.181 182 A CA 1.076 53.145 52.037 0.053 0.000 0.627 182 A CB -0.441 18.587 19.000 0.046 0.000 0.818 182 A HN 0.589 nan 8.150 nan 0.000 0.445 183 V N 1.789 121.757 119.914 0.090 0.000 2.348 183 V HA 0.221 4.341 4.120 0.000 0.000 0.270 183 V C -0.067 176.095 176.094 0.113 0.000 1.037 183 V CA -0.430 61.930 62.300 0.100 0.000 0.872 183 V CB 0.807 32.734 31.823 0.173 0.000 1.002 183 V HN 0.388 nan 8.190 nan 0.000 0.464 184 K N 6.517 126.930 120.400 0.021 0.000 2.123 184 K HA 0.558 4.878 4.320 0.000 0.000 0.248 184 K C -2.545 173.968 176.600 -0.145 0.000 0.969 184 K CA -1.790 54.504 56.287 0.012 0.000 0.882 184 K CB 1.449 33.958 32.500 0.016 0.000 1.080 184 K HN 0.355 nan 8.250 nan 0.000 0.441 185 P HA 0.031 nan 4.420 nan 0.000 0.274 185 P C -0.650 176.550 177.300 -0.167 0.000 1.246 185 P CA -0.073 62.868 63.100 -0.265 0.000 0.795 185 P CB 0.585 32.280 31.700 -0.008 0.000 1.006 186 D N -1.056 119.239 120.400 -0.176 0.000 2.398 186 D HA 0.361 5.001 4.640 0.000 0.000 0.210 186 D C 0.008 176.287 176.300 -0.036 0.000 1.094 186 D CA -0.261 53.686 54.000 -0.089 0.000 0.839 186 D CB 0.232 40.975 40.800 -0.095 0.000 0.963 186 D HN 0.426 nan 8.370 nan 0.000 0.506 187 A N 0.014 122.827 122.820 -0.012 0.000 2.574 187 A HA 0.666 4.986 4.320 0.000 0.000 0.297 187 A C -1.635 176.009 177.584 0.100 0.000 1.062 187 A CA -0.799 51.265 52.037 0.046 0.000 0.686 187 A CB 1.188 20.221 19.000 0.055 0.000 1.285 187 A HN 0.119 nan 8.150 nan 0.000 0.403 188 I N 2.015 122.652 120.570 0.112 0.000 2.439 188 I HA 0.337 4.507 4.170 0.000 0.000 0.285 188 I C -1.234 175.011 176.117 0.214 0.000 1.021 188 I CA -0.367 61.013 61.300 0.134 0.000 1.091 188 I CB 1.630 39.673 38.000 0.072 0.000 1.242 188 I HN 0.626 nan 8.210 nan 0.000 0.439 189 F N 7.250 127.222 119.950 0.037 0.000 2.391 189 F HA 0.704 5.232 4.527 0.000 0.000 0.359 189 F C 0.111 175.900 175.800 -0.018 0.000 1.122 189 F CA -1.335 56.689 58.000 0.041 0.000 1.120 189 F CB 0.775 39.819 39.000 0.073 0.000 1.142 189 F HN 0.438 nan 8.300 nan 0.000 0.483 190 A N 6.116 128.957 122.820 0.034 0.000 2.305 190 A HA 0.520 4.840 4.320 0.000 0.000 0.322 190 A C 0.594 177.988 177.584 -0.317 0.000 1.187 190 A CA -0.578 51.355 52.037 -0.173 0.000 0.825 190 A CB 0.256 19.232 19.000 -0.041 0.000 1.164 190 A HN 0.837 nan 8.150 nan 0.000 0.498 191 I N 0.605 120.943 120.570 -0.386 0.000 3.444 191 I HA 0.189 4.359 4.170 0.000 0.000 0.287 191 I C 0.546 176.552 176.117 -0.185 0.000 1.302 191 I CA 0.612 61.683 61.300 -0.381 0.000 1.368 191 I CB -0.758 37.023 38.000 -0.366 0.000 1.048 191 I HN 0.402 nan 8.210 nan 0.000 0.487 192 S N -0.715 114.941 115.700 -0.074 0.000 2.550 192 S HA 0.359 4.829 4.470 0.000 0.000 0.270 192 S C 0.115 174.734 174.600 0.032 0.000 1.145 192 S CA -0.649 57.548 58.200 -0.006 0.000 0.852 192 S CB 1.163 64.319 63.200 -0.074 0.000 1.119 192 S HN 0.131 nan 8.310 nan 0.000 0.465 193 D N 2.093 122.530 120.400 0.061 0.000 2.218 193 D HA -0.068 4.572 4.640 0.000 0.000 0.204 193 D C 1.955 178.273 176.300 0.030 0.000 0.976 193 D CA 1.109 55.140 54.000 0.052 0.000 0.853 193 D CB -0.110 40.720 40.800 0.050 0.000 0.939 193 D HN 0.345 nan 8.370 nan 0.000 0.481 194 V N 0.864 120.790 119.914 0.020 0.000 2.323 194 V HA -0.173 3.948 4.120 0.000 0.000 0.244 194 V C 2.628 178.736 176.094 0.023 0.000 1.041 194 V CA 0.921 63.236 62.300 0.024 0.000 1.025 194 V CB -0.348 31.485 31.823 0.017 0.000 0.656 194 V HN 0.200 nan 8.190 nan 0.000 0.451 195 L N 0.146 121.359 121.223 -0.016 0.000 2.083 195 L HA -0.175 4.165 4.340 0.000 0.000 0.209 195 L C 2.674 179.537 176.870 -0.012 0.000 1.083 195 L CA 1.603 56.423 54.840 -0.034 0.000 0.752 195 L CB -0.743 41.269 42.059 -0.078 0.000 0.899 195 L HN 0.383 nan 8.230 nan 0.000 0.433 196 A N -0.142 122.682 122.820 0.007 0.000 1.929 196 A HA -0.054 4.266 4.320 0.000 0.000 0.216 196 A C 2.532 180.124 177.584 0.014 0.000 1.176 196 A CA 1.352 53.401 52.037 0.021 0.000 0.628 196 A CB -0.542 18.489 19.000 0.052 0.000 0.816 196 A HN 0.373 nan 8.150 nan 0.000 0.444 197 A N -0.332 122.498 122.820 0.017 0.000 1.972 197 A HA 0.110 4.430 4.320 0.000 0.000 0.219 197 A C 2.334 179.933 177.584 0.024 0.000 1.169 197 A CA 1.861 53.902 52.037 0.005 0.000 0.635 197 A CB -1.239 17.755 19.000 -0.011 0.000 0.810 197 A HN 0.684 nan 8.150 nan 0.000 0.446 198 G N -0.635 108.207 108.800 0.071 0.000 2.408 198 G HA2 0.053 4.013 3.960 0.000 0.000 0.217 198 G HA3 0.053 4.013 3.960 0.000 0.000 0.217 198 G C 1.706 176.589 174.900 -0.028 0.000 1.150 198 G CA 1.286 46.447 45.100 0.102 0.000 0.776 198 G HN 0.750 nan 8.290 nan 0.000 0.542 199 A N 0.866 123.658 122.820 -0.047 0.000 1.873 199 A HA 0.075 4.395 4.320 0.000 0.000 0.215 199 A C 2.372 179.913 177.584 -0.072 0.000 1.186 199 A CA 1.161 53.148 52.037 -0.084 0.000 0.616 199 A CB -0.377 18.597 19.000 -0.043 0.000 0.823 199 A HN 0.349 nan 8.150 nan 0.000 0.442 200 I N -0.594 119.956 120.570 -0.033 0.000 2.264 200 I HA -0.317 3.854 4.170 0.000 0.000 0.248 200 I C 2.813 178.913 176.117 -0.028 0.000 1.111 200 I CA 1.853 63.140 61.300 -0.023 0.000 1.382 200 I CB -0.246 37.746 38.000 -0.013 0.000 1.060 200 I HN 0.547 nan 8.210 nan 0.000 0.418 201 Q N 0.726 120.508 119.800 -0.030 0.000 2.123 201 Q HA -0.174 4.166 4.340 0.000 0.000 0.199 201 Q C 2.334 178.312 176.000 -0.037 0.000 0.966 201 Q CA 1.542 57.337 55.803 -0.013 0.000 0.845 201 Q CB -0.023 28.732 28.738 0.028 0.000 0.907 201 Q HN 0.535 nan 8.270 nan 0.000 0.439 202 A N 0.797 123.505 122.820 -0.188 0.000 1.902 202 A HA -0.152 4.168 4.320 0.000 0.000 0.217 202 A C 2.030 179.559 177.584 -0.092 0.000 1.181 202 A CA 1.102 52.886 52.037 -0.423 0.000 0.623 202 A CB -0.701 17.670 19.000 -1.049 0.000 0.818 202 A HN 0.431 nan 8.150 nan 0.000 0.443 203 L N -0.748 120.434 121.223 -0.069 0.000 2.012 203 L HA -0.189 4.151 4.340 0.000 0.000 0.210 203 L C 2.839 179.735 176.870 0.044 0.000 1.073 203 L CA 1.888 56.733 54.840 0.008 0.000 0.748 203 L CB -1.160 40.898 42.059 -0.003 0.000 0.891 203 L HN 0.348 nan 8.230 nan 0.000 0.431 204 T N -0.622 113.950 114.554 0.031 0.000 2.684 204 T HA -0.219 4.131 4.350 0.000 0.000 0.267 204 T C 1.688 176.430 174.700 0.070 0.000 1.036 204 T CA 1.554 63.679 62.100 0.041 0.000 1.148 204 T CB -0.262 68.622 68.868 0.026 0.000 0.863 204 T HN 0.397 nan 8.240 nan 0.000 0.436 205 E N 0.871 121.135 120.200 0.106 0.000 2.338 205 E HA -0.024 4.326 4.350 0.000 0.000 0.197 205 E C 2.040 178.734 176.600 0.156 0.000 1.007 205 E CA 0.702 57.188 56.400 0.144 0.000 0.849 205 E CB -0.013 29.821 29.700 0.223 0.000 0.774 205 E HN 0.313 nan 8.360 nan 0.000 0.506 206 S N -0.576 115.230 115.700 0.177 0.000 2.548 206 S HA 0.124 4.595 4.470 0.000 0.000 0.215 206 S C 1.190 175.841 174.600 0.086 0.000 0.976 206 S CA 0.452 58.744 58.200 0.153 0.000 0.908 206 S CB 0.765 64.087 63.200 0.203 0.000 0.781 206 S HN 0.474 nan 8.310 nan 0.000 0.519 207 G N 1.797 110.638 108.800 0.069 0.000 2.246 207 G HA2 -0.237 3.723 3.960 0.000 0.000 0.273 207 G HA3 -0.237 3.723 3.960 0.000 0.000 0.273 207 G C -0.214 174.708 174.900 0.038 0.000 1.055 207 G CA -0.092 45.035 45.100 0.045 0.000 0.851 207 G HN 0.462 nan 8.290 nan 0.000 0.500 208 L N 0.781 122.029 121.223 0.041 0.000 2.295 208 L HA 0.525 4.865 4.340 0.000 0.000 0.285 208 L C 0.795 177.678 176.870 0.021 0.000 1.035 208 L CA -0.755 54.102 54.840 0.029 0.000 0.806 208 L CB 1.774 43.853 42.059 0.033 0.000 1.214 208 L HN 0.146 nan 8.230 nan 0.000 0.426 209 S N 3.441 119.150 115.700 0.014 0.000 2.580 209 S HA 0.550 5.020 4.470 0.000 0.000 0.274 209 S C -0.186 174.419 174.600 0.008 0.000 1.329 209 S CA -0.239 57.967 58.200 0.010 0.000 1.036 209 S CB 0.753 63.957 63.200 0.007 0.000 0.919 209 S HN 0.329 nan 8.310 nan 0.000 0.515 210 I N 4.084 124.657 120.570 0.006 0.000 2.468 210 I HA 0.303 4.473 4.170 0.000 0.000 0.285 210 I C -1.878 174.242 176.117 0.004 0.000 1.039 210 I CA -1.825 59.478 61.300 0.006 0.000 1.074 210 I CB 2.572 40.576 38.000 0.006 0.000 1.228 210 I HN 0.448 nan 8.210 nan 0.000 0.436 211 P HA 0.117 nan 4.420 nan 0.000 0.262 211 P C 0.641 177.942 177.300 0.001 0.000 1.304 211 P CA 0.218 63.322 63.100 0.006 0.000 0.859 211 P CB 0.494 32.198 31.700 0.008 0.000 1.310 212 Q N 0.225 120.025 119.800 0.000 0.000 2.084 212 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 212 Q C 1.615 177.612 176.000 -0.005 0.000 0.978 212 Q CA 1.797 57.598 55.803 -0.003 0.000 0.844 212 Q CB -0.367 28.370 28.738 -0.001 0.000 0.898 212 Q HN 0.311 nan 8.270 nan 0.000 0.426 213 D N -0.819 119.580 120.400 -0.002 0.000 2.214 213 D HA 0.042 4.683 4.640 0.000 0.000 0.217 213 D C -0.066 176.230 176.300 -0.007 0.000 0.973 213 D CA 0.731 54.728 54.000 -0.004 0.000 0.880 213 D CB 0.526 41.328 40.800 0.003 0.000 1.031 213 D HN -0.022 nan 8.370 nan 0.000 0.468 214 V N 1.068 120.982 119.914 -0.000 0.000 2.525 214 V HA 0.578 4.698 4.120 0.000 0.000 0.299 214 V C -0.158 175.942 176.094 0.011 0.000 1.034 214 V CA -1.182 61.119 62.300 0.002 0.000 0.863 214 V CB 1.589 33.416 31.823 0.007 0.000 0.999 214 V HN 0.175 nan 8.190 nan 0.000 0.423 215 A N 4.427 127.257 122.820 0.016 0.000 2.332 215 A HA 0.822 5.142 4.320 0.000 0.000 0.258 215 A C -0.390 177.221 177.584 0.045 0.000 1.087 215 A CA -0.317 51.736 52.037 0.027 0.000 0.802 215 A CB 0.892 19.909 19.000 0.028 0.000 1.042 215 A HN 0.849 nan 8.150 nan 0.000 0.489 216 V N 1.454 121.398 119.914 0.051 0.000 2.709 216 V HA 0.531 4.651 4.120 0.000 0.000 0.308 216 V C -0.637 175.513 176.094 0.094 0.000 1.062 216 V CA -0.502 61.843 62.300 0.075 0.000 0.901 216 V CB 1.677 33.529 31.823 0.049 0.000 1.003 216 V HN 0.681 nan 8.190 nan 0.000 0.425 217 V N 3.004 123.017 119.914 0.165 0.000 2.588 217 V HA 0.866 4.986 4.120 0.000 0.000 0.304 217 V C 0.613 176.905 176.094 0.330 0.000 1.042 217 V CA 0.108 62.526 62.300 0.196 0.000 0.877 217 V CB 1.788 33.692 31.823 0.136 0.000 0.996 217 V HN 1.006 nan 8.190 nan 0.000 0.425 218 G N 2.134 111.078 108.800 0.240 0.000 2.857 218 G HA2 0.746 4.707 3.960 0.000 0.000 0.217 218 G HA3 0.746 4.707 3.960 0.000 0.000 0.217 218 G C -1.685 173.438 174.900 0.373 0.000 1.357 218 G CA -0.427 44.827 45.100 0.256 0.000 1.033 218 G HN 0.441 nan 8.290 nan 0.000 0.571 219 F N -0.799 119.210 119.950 0.098 0.000 2.604 219 F HA 0.478 5.006 4.527 0.000 0.000 0.316 219 F C -0.329 175.462 175.800 -0.014 0.000 1.136 219 F CA -0.531 57.510 58.000 0.068 0.000 0.989 219 F CB 2.277 41.279 39.000 0.003 0.000 1.258 219 F HN 0.521 nan 8.300 nan 0.000 0.451 220 D N 2.374 122.802 120.400 0.046 0.000 2.582 220 D HA -0.043 4.597 4.640 0.000 0.000 0.224 220 D C 0.991 177.338 176.300 0.079 0.000 0.582 220 D CA 1.128 55.195 54.000 0.112 0.000 0.914 220 D CB -1.055 39.833 40.800 0.148 0.000 1.518 220 D HN 1.205 nan 8.370 nan 0.000 0.690 221 G N 1.203 110.023 108.800 0.034 0.000 2.198 221 G HA2 -0.115 3.845 3.960 0.000 0.000 0.257 221 G HA3 -0.115 3.845 3.960 0.000 0.000 0.257 221 G C 0.460 175.391 174.900 0.052 0.000 1.042 221 G CA 1.057 46.172 45.100 0.025 0.000 0.791 221 G HN 1.139 nan 8.290 nan 0.000 0.502 222 V N -3.243 116.713 119.914 0.070 0.000 3.214 222 V HA 0.583 4.704 4.120 0.000 0.000 0.306 222 V C 1.484 177.597 176.094 0.032 0.000 1.078 222 V CA 0.369 62.708 62.300 0.065 0.000 1.077 222 V CB 0.860 32.736 31.823 0.088 0.000 1.121 222 V HN 0.040 nan 8.190 nan 0.000 0.468 223 D N 0.221 120.635 120.400 0.023 0.000 2.182 223 D HA -0.165 4.475 4.640 0.000 0.000 0.201 223 D C 1.731 178.032 176.300 0.001 0.000 0.986 223 D CA 1.829 55.834 54.000 0.008 0.000 0.847 223 D CB -0.264 40.538 40.800 0.004 0.000 0.942 223 D HN 0.683 nan 8.370 nan 0.000 0.467 224 I N 1.025 121.598 120.570 0.005 0.000 2.335 224 I HA -0.308 3.862 4.170 0.000 0.000 0.251 224 I C 2.049 178.161 176.117 -0.008 0.000 1.129 224 I CA 1.269 62.566 61.300 -0.006 0.000 1.402 224 I CB -0.015 37.983 38.000 -0.003 0.000 1.069 224 I HN -0.011 nan 8.210 nan 0.000 0.424 225 S N -0.218 115.481 115.700 -0.001 0.000 2.469 225 S HA -0.209 4.262 4.470 0.000 0.000 0.238 225 S C 1.672 176.262 174.600 -0.018 0.000 0.998 225 S CA 0.903 59.099 58.200 -0.008 0.000 0.957 225 S CB -0.334 62.862 63.200 -0.006 0.000 0.764 225 S HN 0.631 nan 8.310 nan 0.000 0.514 226 Q N -0.421 119.369 119.800 -0.016 0.000 2.360 226 Q HA 0.375 4.716 4.340 0.000 0.000 0.202 226 Q C 1.360 177.347 176.000 -0.021 0.000 0.915 226 Q CA 0.247 56.039 55.803 -0.019 0.000 0.943 226 Q CB 0.084 28.812 28.738 -0.017 0.000 1.064 226 Q HN 0.609 nan 8.270 nan 0.000 0.511 227 I N -0.557 119.999 120.570 -0.023 0.000 3.790 227 I HA 0.004 4.174 4.170 0.000 0.000 0.305 227 I C 1.034 177.132 176.117 -0.032 0.000 1.253 227 I CA 0.227 61.510 61.300 -0.028 0.000 1.355 227 I CB 0.778 38.759 38.000 -0.032 0.000 1.137 227 I HN -0.070 nan 8.210 nan 0.000 0.435 228 T N 1.712 116.247 114.554 -0.032 0.000 2.903 228 T HA 0.161 4.512 4.350 0.000 0.000 0.314 228 T C -0.211 174.473 174.700 -0.026 0.000 1.078 228 T CA 0.193 62.273 62.100 -0.033 0.000 1.114 228 T CB 0.766 69.618 68.868 -0.027 0.000 0.987 228 T HN -0.165 nan 8.240 nan 0.000 0.548 229 V N 7.495 127.395 119.914 -0.024 0.000 2.350 229 V HA 0.367 4.488 4.120 0.000 0.000 0.285 229 V C -1.719 174.368 176.094 -0.012 0.000 1.014 229 V CA -1.521 60.769 62.300 -0.017 0.000 0.831 229 V CB 1.142 32.955 31.823 -0.015 0.000 1.000 229 V HN 0.794 nan 8.190 nan 0.000 0.433 230 P HA 0.410 nan 4.420 nan 0.000 0.276 230 P C -0.207 177.084 177.300 -0.016 0.000 1.261 230 P CA -0.272 62.821 63.100 -0.012 0.000 0.800 230 P CB 1.054 32.748 31.700 -0.009 0.000 1.066 231 A N 1.034 123.842 122.820 -0.020 0.000 2.466 231 A HA 0.253 4.573 4.320 0.000 0.000 0.238 231 A C -0.153 177.414 177.584 -0.029 0.000 1.074 231 A CA -0.192 51.830 52.037 -0.025 0.000 0.774 231 A CB -0.489 18.495 19.000 -0.028 0.000 1.015 231 A HN 0.571 nan 8.150 nan 0.000 0.498 232 L N 1.680 122.883 121.223 -0.032 0.000 2.272 232 L HA 0.416 4.756 4.340 0.000 0.000 0.289 232 L C 0.393 177.226 176.870 -0.063 0.000 1.032 232 L CA 0.260 55.082 54.840 -0.030 0.000 0.810 232 L CB 1.320 43.373 42.059 -0.011 0.000 1.205 232 L HN 0.722 nan 8.230 nan 0.000 0.422 233 T N 3.547 118.053 114.554 -0.081 0.000 2.916 233 T HA 0.378 4.729 4.350 0.000 0.000 0.303 233 T C 0.059 174.666 174.700 -0.155 0.000 1.025 233 T CA 0.315 62.302 62.100 -0.188 0.000 1.142 233 T CB 0.459 69.222 68.868 -0.175 0.000 0.947 233 T HN 0.809 nan 8.240 nan 0.000 0.544 234 T N 1.349 115.750 114.554 -0.255 0.000 2.739 234 T HA 0.471 4.822 4.350 0.000 0.000 0.303 234 T C -1.516 173.069 174.700 -0.191 0.000 1.389 234 T CA -0.614 61.406 62.100 -0.134 0.000 1.001 234 T CB 1.211 70.037 68.868 -0.072 0.000 1.436 234 T HN 0.263 nan 8.240 nan 0.000 0.500 235 V N 3.223 122.984 119.914 -0.255 0.000 2.333 235 V HA 0.453 4.573 4.120 0.000 0.000 0.274 235 V C 0.273 176.203 176.094 -0.273 0.000 1.028 235 V CA -0.504 61.595 62.300 -0.335 0.000 0.851 235 V CB 1.016 32.243 31.823 -0.993 0.000 1.000 235 V HN 0.822 nan 8.190 nan 0.000 0.456 236 Q N 4.630 124.397 119.800 -0.055 0.000 2.295 236 Q HA 0.299 4.639 4.340 0.000 0.000 0.259 236 Q C -0.316 175.736 176.000 0.087 0.000 0.976 236 Q CA -0.328 55.478 55.803 0.006 0.000 0.923 236 Q CB 0.809 29.558 28.738 0.018 0.000 1.185 236 Q HN 0.696 nan 8.270 nan 0.000 0.410 237 Q N 4.518 124.396 119.800 0.130 0.000 2.259 237 Q HA 0.300 4.640 4.340 0.000 0.000 0.246 237 Q C -2.068 174.047 176.000 0.191 0.000 0.920 237 Q CA -1.944 53.992 55.803 0.223 0.000 0.895 237 Q CB 1.052 29.994 28.738 0.339 0.000 1.220 237 Q HN 0.530 nan 8.270 nan 0.000 0.439 238 P HA 0.107 nan 4.420 nan 0.000 0.231 238 P C -0.193 177.173 177.300 0.110 0.000 1.811 238 P CA 0.097 63.263 63.100 0.109 0.000 1.051 238 P CB 0.496 32.245 31.700 0.082 0.000 1.951 239 S N 1.296 117.065 115.700 0.115 0.000 2.383 239 S HA -0.169 4.302 4.470 0.000 0.000 0.227 239 S C 1.760 176.320 174.600 -0.066 0.000 1.026 239 S CA 1.276 59.495 58.200 0.031 0.000 0.981 239 S CB -0.279 62.875 63.200 -0.077 0.000 0.818 239 S HN 0.522 nan 8.310 nan 0.000 0.472 240 E N 0.952 121.129 120.200 -0.038 0.000 2.106 240 E HA -0.218 4.132 4.350 0.000 0.000 0.192 240 E C 2.086 178.670 176.600 -0.027 0.000 0.984 240 E CA 1.049 57.422 56.400 -0.045 0.000 0.806 240 E CB -0.107 29.577 29.700 -0.027 0.000 0.750 240 E HN 0.344 nan 8.360 nan 0.000 0.458 241 Q N 0.452 120.250 119.800 -0.004 0.000 2.172 241 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 241 Q C 1.982 177.984 176.000 0.003 0.000 0.964 241 Q CA 1.184 56.987 55.803 0.000 0.000 0.855 241 Q CB -0.071 28.675 28.738 0.013 0.000 0.918 241 Q HN 0.423 nan 8.270 nan 0.000 0.444 242 I N -0.427 120.158 120.570 0.024 0.000 2.151 242 I HA -0.301 3.869 4.170 0.000 0.000 0.243 242 I C 2.070 178.188 176.117 0.001 0.000 1.080 242 I CA 1.412 62.734 61.300 0.036 0.000 1.339 242 I CB -0.650 37.408 38.000 0.096 0.000 1.039 242 I HN 0.400 nan 8.210 nan 0.000 0.409 243 G N 0.313 109.096 108.800 -0.029 0.000 2.404 243 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 243 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 243 G C 1.708 176.591 174.900 -0.028 0.000 1.174 243 G CA 0.494 45.573 45.100 -0.035 0.000 0.780 243 G HN 0.209 nan 8.290 nan 0.000 0.537 244 M N 0.093 119.677 119.600 -0.028 0.000 2.065 244 M HA -0.027 4.454 4.480 0.000 0.000 0.259 244 M C 2.488 178.765 176.300 -0.039 0.000 1.069 244 M CA 1.834 57.117 55.300 -0.027 0.000 1.110 244 M CB -0.190 32.398 32.600 -0.021 0.000 1.328 244 M HN 0.166 nan 8.290 nan 0.000 0.405 245 K N 0.800 121.172 120.400 -0.046 0.000 2.152 245 K HA -0.084 4.237 4.320 0.000 0.000 0.206 245 K C 1.754 178.299 176.600 -0.090 0.000 1.048 245 K CA 1.644 57.883 56.287 -0.081 0.000 0.933 245 K CB -0.387 32.057 32.500 -0.095 0.000 0.721 245 K HN 0.291 nan 8.250 nan 0.000 0.447 246 A N 0.032 122.819 122.820 -0.055 0.000 1.902 246 A HA -0.113 4.207 4.320 0.000 0.000 0.217 246 A C 2.277 179.828 177.584 -0.055 0.000 1.181 246 A CA 1.886 53.898 52.037 -0.042 0.000 0.623 246 A CB -0.730 18.268 19.000 -0.003 0.000 0.818 246 A HN 0.134 nan 8.150 nan 0.000 0.443 247 V N -0.242 119.638 119.914 -0.056 0.000 2.358 247 V HA -0.190 3.930 4.120 0.000 0.000 0.246 247 V C 2.760 178.798 176.094 -0.092 0.000 1.047 247 V CA 2.199 64.452 62.300 -0.078 0.000 1.035 247 V CB -0.779 31.007 31.823 -0.061 0.000 0.658 247 V HN 0.551 nan 8.190 nan 0.000 0.452 248 S N 0.290 115.944 115.700 -0.077 0.000 2.368 248 S HA -0.124 4.346 4.470 0.000 0.000 0.225 248 S C 1.919 176.462 174.600 -0.095 0.000 1.030 248 S CA 1.518 59.674 58.200 -0.074 0.000 0.999 248 S CB -0.382 62.775 63.200 -0.072 0.000 0.844 248 S HN 0.469 nan 8.310 nan 0.000 0.459 249 L N 0.639 121.792 121.223 -0.117 0.000 2.083 249 L HA -0.101 4.239 4.340 0.000 0.000 0.209 249 L C 2.358 179.167 176.870 -0.101 0.000 1.083 249 L CA 0.648 55.420 54.840 -0.113 0.000 0.752 249 L CB -0.474 41.510 42.059 -0.126 0.000 0.899 249 L HN 0.263 nan 8.230 nan 0.000 0.433 250 L N -0.212 120.946 121.223 -0.109 0.000 2.056 250 L HA -0.181 4.159 4.340 0.000 0.000 0.207 250 L C 2.334 179.073 176.870 -0.218 0.000 1.078 250 L CA 1.645 56.405 54.840 -0.133 0.000 0.749 250 L CB -0.359 41.619 42.059 -0.135 0.000 0.901 250 L HN 0.090 nan 8.230 nan 0.000 0.433 251 L N -0.730 120.346 121.223 -0.245 0.000 2.042 251 L HA -0.257 4.083 4.340 0.000 0.000 0.210 251 L C 2.487 179.101 176.870 -0.427 0.000 1.076 251 L CA 1.555 56.165 54.840 -0.384 0.000 0.749 251 L CB -0.653 41.287 42.059 -0.198 0.000 0.893 251 L HN 0.349 nan 8.230 nan 0.000 0.432 252 E N -0.264 119.825 120.200 -0.185 0.000 2.085 252 E HA -0.288 4.062 4.350 0.000 0.000 0.194 252 E C 2.252 178.791 176.600 -0.102 0.000 0.994 252 E CA 1.452 57.797 56.400 -0.090 0.000 0.801 252 E CB -0.117 29.557 29.700 -0.044 0.000 0.743 252 E HN 0.601 nan 8.360 nan 0.000 0.453 253 Q N 0.264 119.989 119.800 -0.126 0.000 2.079 253 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 253 Q C 2.312 178.216 176.000 -0.160 0.000 0.974 253 Q CA 1.031 56.767 55.803 -0.111 0.000 0.840 253 Q CB -0.142 28.541 28.738 -0.091 0.000 0.898 253 Q HN 0.343 nan 8.270 nan 0.000 0.430 254 I N 0.318 120.724 120.570 -0.273 0.000 2.286 254 I HA -0.258 3.912 4.170 0.000 0.000 0.248 254 I C 1.090 177.126 176.117 -0.134 0.000 1.115 254 I CA 1.278 62.413 61.300 -0.275 0.000 1.392 254 I CB -0.223 37.566 38.000 -0.351 0.000 1.065 254 I HN 0.291 nan 8.210 nan 0.000 0.418 255 H N -0.783 118.276 119.070 -0.019 0.000 2.567 255 H HA 0.226 4.783 4.556 0.000 0.000 0.294 255 H C 1.021 176.344 175.328 -0.009 0.000 1.050 255 H CA -0.555 55.490 56.048 -0.004 0.000 1.168 255 H CB 0.269 30.034 29.762 0.006 0.000 1.422 255 H HN 0.169 nan 8.280 nan 0.000 0.562 256 S N -0.737 115.001 115.700 0.063 0.000 4.150 256 S HA 0.076 4.546 4.470 0.000 0.000 0.193 256 S C -0.010 174.604 174.600 0.024 0.000 1.010 256 S CA -0.635 57.589 58.200 0.039 0.000 1.650 256 S CB 0.530 63.743 63.200 0.021 0.000 0.823 256 S HN 0.410 nan 8.310 nan 0.000 0.794 264 H N 4.260 123.221 119.070 -0.183 0.000 2.690 264 H HA 0.509 5.065 4.556 0.000 0.000 0.280 264 H C -0.225 174.969 175.328 -0.223 0.000 1.138 264 H CA -0.292 55.654 56.048 -0.169 0.000 1.241 264 H CB 0.580 30.284 29.762 -0.097 0.000 1.394 264 H HN 0.770 nan 8.280 nan 0.000 0.489 265 H N 3.130 122.168 119.070 -0.053 0.000 2.582 265 H HA 0.233 4.790 4.556 0.000 0.000 0.345 265 H C 0.264 175.562 175.328 -0.050 0.000 1.104 265 H CA -0.202 55.822 56.048 -0.041 0.000 1.390 265 H CB 1.933 31.669 29.762 -0.042 0.000 1.461 265 H HN 0.408 nan 8.280 nan 0.000 0.551 266 L N 4.733 126.015 121.223 0.099 0.000 2.333 266 L HA 0.342 4.683 4.340 0.000 0.000 0.280 266 L C -0.213 176.723 176.870 0.111 0.000 1.004 266 L CA -0.478 54.420 54.840 0.097 0.000 0.820 266 L CB 1.597 43.715 42.059 0.099 0.000 1.247 266 L HN 0.308 nan 8.230 nan 0.000 0.416 267 L N 4.521 125.817 121.223 0.123 0.000 2.360 267 L HA 0.557 4.897 4.340 0.000 0.000 0.271 267 L C -2.035 174.903 176.870 0.113 0.000 1.057 267 L CA -1.923 52.977 54.840 0.101 0.000 0.803 267 L CB 1.557 43.673 42.059 0.094 0.000 1.207 267 L HN 0.356 nan 8.230 nan 0.000 0.445 268 P HA 0.065 nan 4.420 nan 0.000 0.275 268 P C -1.175 176.120 177.300 -0.009 0.000 1.227 268 P CA -0.357 62.695 63.100 -0.080 0.000 0.781 268 P CB 0.477 32.078 31.700 -0.165 0.000 0.906 269 W N 1.820 123.122 121.300 0.004 0.000 2.497 269 W HA 0.562 5.222 4.660 0.000 0.000 0.359 269 W C -0.803 175.689 176.519 -0.045 0.000 1.131 269 W CA -0.985 56.354 57.345 -0.010 0.000 1.280 269 W CB 0.687 30.148 29.460 0.001 0.000 1.319 269 W HN 0.211 nan 8.180 nan 0.000 0.626 270 K N 1.641 122.148 120.400 0.178 0.000 2.378 270 K HA 0.388 4.708 4.320 0.000 0.000 0.252 270 K C -1.526 175.248 176.600 0.290 0.000 0.931 270 K CA -0.941 55.393 56.287 0.079 0.000 0.794 270 K CB 2.600 35.102 32.500 0.003 0.000 1.181 270 K HN 0.314 nan 8.250 nan 0.000 0.425 271 F N 2.768 122.812 119.950 0.157 0.000 2.438 271 F HA 0.167 4.694 4.527 0.000 0.000 0.356 271 F C -0.405 175.454 175.800 0.098 0.000 1.099 271 F CA -0.502 57.615 58.000 0.195 0.000 1.185 271 F CB 0.772 39.998 39.000 0.377 0.000 1.115 271 F HN 0.129 nan 8.300 nan 0.000 0.526 272 V N 7.767 127.464 119.914 -0.361 0.000 2.313 272 V HA 0.319 4.439 4.120 0.000 0.000 0.278 272 V C -0.156 175.628 176.094 -0.516 0.000 1.017 272 V CA -0.903 61.211 62.300 -0.311 0.000 0.823 272 V CB 0.801 32.520 31.823 -0.173 0.000 1.010 272 V HN 0.670 nan 8.190 nan 0.000 0.443 273 R N 5.575 125.849 120.500 -0.377 0.000 2.248 273 R HA 0.572 4.912 4.340 0.000 0.000 0.328 273 R C -0.522 175.689 176.300 -0.148 0.000 1.067 273 R CA -0.317 55.609 56.100 -0.290 0.000 0.924 273 R CB 0.963 31.235 30.300 -0.047 0.000 1.013 273 R HN 0.609 nan 8.270 nan 0.000 0.454 274 R N 1.749 122.166 120.500 -0.138 0.000 3.029 274 R HA 0.211 4.551 4.340 0.000 0.000 0.239 274 R C 1.044 177.318 176.300 -0.044 0.000 1.351 274 R CA -0.927 55.127 56.100 -0.077 0.000 1.052 274 R CB 0.928 31.183 30.300 -0.077 0.000 1.354 274 R HN 0.586 nan 8.270 nan 0.000 0.499 275 Q N 0.512 120.294 119.800 -0.030 0.000 2.291 275 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 275 Q C 1.733 177.727 176.000 -0.011 0.000 0.976 275 Q CA 1.856 57.649 55.803 -0.017 0.000 0.875 275 Q CB 0.020 28.750 28.738 -0.013 0.000 0.927 275 Q HN 0.624 nan 8.270 nan 0.000 0.450 276 S N -0.183 115.509 115.700 -0.014 0.000 2.469 276 S HA -0.119 4.352 4.470 0.000 0.000 0.238 276 S C 1.863 176.468 174.600 0.008 0.000 0.998 276 S CA 1.324 59.523 58.200 -0.002 0.000 0.957 276 S CB -0.032 63.167 63.200 -0.001 0.000 0.764 276 S HN 0.372 nan 8.310 nan 0.000 0.514 277 S N -0.070 115.634 115.700 0.007 0.000 2.670 277 S HA 0.264 4.734 4.470 0.000 0.000 0.241 277 S C 0.488 175.103 174.600 0.025 0.000 1.077 277 S CA -0.616 57.600 58.200 0.027 0.000 0.899 277 S CB -0.021 63.214 63.200 0.057 0.000 0.835 277 S HN 0.542 nan 8.310 nan 0.000 0.481 278 E N 0.000 120.209 120.200 0.016 0.000 2.725 278 E HA 0.000 4.350 4.350 0.000 0.000 0.291 278 E CA 0.000 56.409 56.400 0.015 0.000 0.976 278 E CB 0.000 29.708 29.700 0.014 0.000 0.812 278 E HN 0.000 nan 8.360 nan 0.000 0.440