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 2p5v_1_G DATA FIRST_RESID 2 DATA SEQUENCE PQLTLDKTDI KILQVLQENG RLTNVELSER VALSPSPCLR RLKQLEDAGI DATA SEQUENCE VRQYAALLSP ESVNLGLQAF IRVSIRKAKD AREDFAASVR KWPEVLSCFA DATA SEQUENCE LTGETDYLLQ AFFTDXNAFS HFVLDTLLSH HGVQDAQSSF VLKEIKHTTS DATA SEQUENCE LPLNHLL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.709 31.700 0.015 0.000 0.726 3 Q N 0.611 120.414 119.800 0.006 0.000 2.096 3 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 3 Q C 1.950 177.949 176.000 -0.003 0.000 0.982 3 Q CA 1.751 57.553 55.803 -0.000 0.000 0.850 3 Q CB -0.571 28.174 28.738 0.012 0.000 0.901 3 Q HN 0.408 nan 8.270 nan 0.000 0.422 4 L N -0.931 120.293 121.223 0.002 0.000 2.027 4 L HA -0.159 4.181 4.340 0.000 0.000 0.206 4 L C 2.301 179.170 176.870 -0.002 0.000 1.074 4 L CA 1.692 56.532 54.840 0.001 0.000 0.745 4 L CB -0.612 41.449 42.059 0.003 0.000 0.898 4 L HN 0.277 nan 8.230 nan 0.000 0.433 5 T N 0.032 114.585 114.554 -0.001 0.000 2.777 5 T HA -0.005 4.345 4.350 0.000 0.000 0.266 5 T C 0.850 175.547 174.700 -0.006 0.000 1.040 5 T CA 0.716 62.815 62.100 -0.002 0.000 1.141 5 T CB -0.132 68.736 68.868 -0.000 0.000 0.868 5 T HN 0.013 nan 8.240 nan 0.000 0.444 6 L N 2.975 124.191 121.223 -0.012 0.000 2.282 6 L HA 0.437 4.777 4.340 0.000 0.000 0.288 6 L C -0.240 176.618 176.870 -0.021 0.000 1.033 6 L CA -1.042 53.787 54.840 -0.018 0.000 0.807 6 L CB 1.130 43.172 42.059 -0.028 0.000 1.209 6 L HN 0.297 nan 8.230 nan 0.000 0.423 7 D N 1.197 121.586 120.400 -0.018 0.000 2.569 7 D HA 0.166 4.806 4.640 0.000 0.000 0.266 7 D C 0.739 177.026 176.300 -0.022 0.000 1.164 7 D CA -0.875 53.115 54.000 -0.018 0.000 1.071 7 D CB 0.984 41.777 40.800 -0.011 0.000 1.183 7 D HN 0.297 nan 8.370 nan 0.000 0.613 8 K N -1.347 119.041 120.400 -0.019 0.000 2.152 8 K HA -0.180 4.140 4.320 0.000 0.000 0.206 8 K C 1.712 178.302 176.600 -0.017 0.000 1.048 8 K CA 1.893 58.168 56.287 -0.020 0.000 0.933 8 K CB -0.307 32.184 32.500 -0.015 0.000 0.721 8 K HN 0.609 nan 8.250 nan 0.000 0.447 9 T N -1.828 112.719 114.554 -0.012 0.000 3.014 9 T HA -0.038 4.312 4.350 0.000 0.000 0.263 9 T C 1.365 176.061 174.700 -0.008 0.000 1.078 9 T CA 0.868 62.963 62.100 -0.008 0.000 1.135 9 T CB -0.060 68.805 68.868 -0.005 0.000 0.895 9 T HN 0.118 nan 8.240 nan 0.000 0.480 10 D N 1.461 121.855 120.400 -0.011 0.000 2.144 10 D HA -0.025 4.615 4.640 0.000 0.000 0.200 10 D C 2.120 178.409 176.300 -0.018 0.000 0.978 10 D CA 0.773 54.767 54.000 -0.011 0.000 0.833 10 D CB -0.032 40.761 40.800 -0.012 0.000 0.961 10 D HN 0.338 nan 8.370 nan 0.000 0.470 11 I N 1.323 121.877 120.570 -0.028 0.000 2.127 11 I HA -0.246 3.924 4.170 0.000 0.000 0.241 11 I C 2.422 178.524 176.117 -0.024 0.000 1.075 11 I CA 1.051 62.328 61.300 -0.037 0.000 1.334 11 I CB -0.957 37.013 38.000 -0.050 0.000 1.040 11 I HN -0.053 nan 8.210 nan 0.000 0.405 12 K N 1.557 121.947 120.400 -0.017 0.000 2.044 12 K HA -0.156 4.164 4.320 0.000 0.000 0.210 12 K C 2.000 178.598 176.600 -0.002 0.000 1.049 12 K CA 1.577 57.858 56.287 -0.009 0.000 0.927 12 K CB -0.556 31.940 32.500 -0.006 0.000 0.713 12 K HN 0.295 nan 8.250 nan 0.000 0.443 13 I N 0.210 120.780 120.570 0.001 0.000 2.226 13 I HA -0.294 3.876 4.170 0.000 0.000 0.245 13 I C 2.059 178.184 176.117 0.013 0.000 1.100 13 I CA 1.173 62.480 61.300 0.011 0.000 1.374 13 I CB -0.195 37.814 38.000 0.014 0.000 1.057 13 I HN 0.143 nan 8.210 nan 0.000 0.413 14 L N -0.188 121.035 121.223 0.001 0.000 2.093 14 L HA -0.216 4.124 4.340 0.000 0.000 0.208 14 L C 2.612 179.478 176.870 -0.006 0.000 1.085 14 L CA 1.302 56.138 54.840 -0.007 0.000 0.755 14 L CB -0.579 41.467 42.059 -0.021 0.000 0.904 14 L HN 0.269 nan 8.230 nan 0.000 0.435 15 Q N -0.611 119.184 119.800 -0.008 0.000 2.084 15 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 15 Q C 2.386 178.388 176.000 0.004 0.000 0.978 15 Q CA 1.510 57.310 55.803 -0.005 0.000 0.844 15 Q CB -0.240 28.493 28.738 -0.008 0.000 0.898 15 Q HN 0.323 nan 8.270 nan 0.000 0.426 16 V N 1.089 121.009 119.914 0.009 0.000 2.295 16 V HA -0.262 3.858 4.120 0.000 0.000 0.246 16 V C 2.159 178.270 176.094 0.029 0.000 1.049 16 V CA 1.636 63.947 62.300 0.017 0.000 1.024 16 V CB -0.448 31.386 31.823 0.018 0.000 0.648 16 V HN 0.353 nan 8.190 nan 0.000 0.447 17 L N -0.761 120.487 121.223 0.042 0.000 2.141 17 L HA -0.186 4.154 4.340 0.000 0.000 0.209 17 L C 2.638 179.540 176.870 0.053 0.000 1.094 17 L CA 1.285 56.172 54.840 0.078 0.000 0.763 17 L CB -0.537 41.593 42.059 0.118 0.000 0.908 17 L HN 0.392 nan 8.230 nan 0.000 0.437 18 Q N -0.374 119.434 119.800 0.014 0.000 2.124 18 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 18 Q C 2.025 178.028 176.000 0.004 0.000 0.977 18 Q CA 1.188 56.987 55.803 -0.006 0.000 0.850 18 Q CB 0.117 28.845 28.738 -0.016 0.000 0.901 18 Q HN 0.438 nan 8.270 nan 0.000 0.429 19 E N 0.176 120.383 120.200 0.011 0.000 2.122 19 E HA 0.027 4.377 4.350 0.000 0.000 0.190 19 E C 0.225 176.838 176.600 0.021 0.000 0.977 19 E CA 0.571 56.977 56.400 0.011 0.000 0.820 19 E CB 0.260 29.965 29.700 0.008 0.000 0.770 19 E HN 0.332 nan 8.360 nan 0.000 0.462 20 N N 0.441 119.161 118.700 0.033 0.000 2.790 20 N HA 0.161 4.901 4.740 0.000 0.000 0.256 20 N C 0.560 176.110 175.510 0.067 0.000 1.409 20 N CA 0.015 53.088 53.050 0.039 0.000 0.799 20 N CB 1.480 39.983 38.487 0.026 0.000 1.170 20 N HN -0.004 nan 8.380 nan 0.000 0.507 21 G N 0.303 109.160 108.800 0.095 0.000 2.598 21 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 21 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 21 G C 1.158 176.121 174.900 0.105 0.000 1.131 21 G CA 0.242 45.456 45.100 0.191 0.000 0.785 21 G HN 0.305 nan 8.290 nan 0.000 0.539 22 R N -0.065 120.456 120.500 0.035 0.000 2.694 22 R HA 0.367 4.707 4.340 0.000 0.000 0.334 22 R C -0.295 175.988 176.300 -0.028 0.000 1.143 22 R CA -0.323 55.764 56.100 -0.022 0.000 1.073 22 R CB -0.162 30.130 30.300 -0.014 0.000 1.366 22 R HN 0.187 nan 8.270 nan 0.000 0.577 23 L N 1.591 122.805 121.223 -0.016 0.000 2.331 23 L HA 0.211 4.551 4.340 0.000 0.000 0.278 23 L C 1.048 177.896 176.870 -0.036 0.000 1.106 23 L CA -0.397 54.434 54.840 -0.016 0.000 0.824 23 L CB 1.406 43.467 42.059 0.003 0.000 1.142 23 L HN 0.257 nan 8.230 nan 0.000 0.443 24 T N -1.110 113.425 114.554 -0.033 0.000 2.680 24 T HA -0.040 4.310 4.350 0.000 0.000 0.314 24 T C 0.946 175.630 174.700 -0.027 0.000 1.045 24 T CA -0.269 61.808 62.100 -0.038 0.000 1.025 24 T CB 0.607 69.457 68.868 -0.029 0.000 1.000 24 T HN 0.607 nan 8.240 nan 0.000 0.535 25 N N -0.158 118.526 118.700 -0.027 0.000 2.120 25 N HA -0.142 4.598 4.740 0.000 0.000 0.188 25 N C 1.950 177.454 175.510 -0.009 0.000 1.024 25 N CA 1.783 54.824 53.050 -0.016 0.000 0.852 25 N CB -0.820 37.658 38.487 -0.015 0.000 1.003 25 N HN 0.616 nan 8.380 nan 0.000 0.424 26 V N -1.610 118.297 119.914 -0.011 0.000 2.407 26 V HA -0.160 3.960 4.120 0.000 0.000 0.248 26 V C 1.816 177.907 176.094 -0.006 0.000 1.055 26 V CA 1.748 64.043 62.300 -0.008 0.000 1.049 26 V CB -0.915 30.903 31.823 -0.009 0.000 0.662 26 V HN 0.247 nan 8.190 nan 0.000 0.455 27 E N 0.550 120.746 120.200 -0.007 0.000 2.028 27 E HA -0.148 4.202 4.350 0.000 0.000 0.191 27 E C 2.123 178.723 176.600 -0.000 0.000 0.988 27 E CA 1.452 57.849 56.400 -0.004 0.000 0.799 27 E CB -0.353 29.343 29.700 -0.006 0.000 0.755 27 E HN 0.522 nan 8.360 nan 0.000 0.447 28 L N 1.456 122.679 121.223 0.001 0.000 2.013 28 L HA -0.238 4.102 4.340 0.000 0.000 0.212 28 L C 2.389 179.263 176.870 0.006 0.000 1.073 28 L CA 2.444 57.288 54.840 0.008 0.000 0.753 28 L CB -0.805 41.262 42.059 0.012 0.000 0.890 28 L HN 0.140 nan 8.230 nan 0.000 0.432 29 S N -1.426 114.276 115.700 0.003 0.000 2.382 29 S HA -0.243 4.227 4.470 0.000 0.000 0.228 29 S C 1.953 176.554 174.600 0.002 0.000 1.027 29 S CA 1.189 59.391 58.200 0.002 0.000 0.991 29 S CB -0.685 62.516 63.200 0.000 0.000 0.823 29 S HN 0.595 nan 8.310 nan 0.000 0.469 30 E N 1.623 121.824 120.200 0.001 0.000 2.204 30 E HA -0.010 4.340 4.350 0.000 0.000 0.194 30 E C 2.130 178.731 176.600 0.001 0.000 0.989 30 E CA 0.847 57.248 56.400 0.001 0.000 0.824 30 E CB -0.056 29.644 29.700 -0.000 0.000 0.756 30 E HN 0.623 nan 8.360 nan 0.000 0.477 31 R N -0.694 119.808 120.500 0.003 0.000 2.280 31 R HA 0.127 4.467 4.340 0.000 0.000 0.195 31 R C 0.910 177.212 176.300 0.003 0.000 0.935 31 R CA 0.543 56.645 56.100 0.003 0.000 1.033 31 R CB 0.658 30.962 30.300 0.005 0.000 0.964 31 R HN 0.080 nan 8.270 nan 0.000 0.489 32 V N 0.456 120.372 119.914 0.003 0.000 3.427 32 V HA 0.257 4.377 4.120 0.000 0.000 0.305 32 V C 0.711 176.806 176.094 0.001 0.000 1.412 32 V CA 0.316 62.618 62.300 0.002 0.000 1.086 32 V CB 0.432 32.257 31.823 0.004 0.000 0.964 32 V HN 0.309 nan 8.190 nan 0.000 0.439 33 A N 0.498 123.319 122.820 0.001 0.000 2.687 33 A HA -0.214 4.106 4.320 0.000 0.000 0.299 33 A C -0.113 177.472 177.584 0.000 0.000 1.497 33 A CA 1.115 53.152 52.037 0.000 0.000 0.751 33 A CB -1.753 17.247 19.000 -0.000 0.000 1.048 33 A HN 0.486 nan 8.150 nan 0.000 0.464 34 L N -0.599 120.625 121.223 0.001 0.000 2.309 34 L HA 0.627 4.967 4.340 0.000 0.000 0.261 34 L C 0.698 177.569 176.870 0.000 0.000 1.021 34 L CA -0.774 54.066 54.840 0.001 0.000 0.823 34 L CB 2.245 44.305 42.059 0.002 0.000 1.366 34 L HN 0.334 nan 8.230 nan 0.000 0.423 35 S N 1.391 117.092 115.700 0.000 0.000 2.601 35 S HA 0.205 4.675 4.470 0.000 0.000 0.271 35 S C -1.822 172.778 174.600 -0.000 0.000 1.305 35 S CA -1.032 57.167 58.200 -0.000 0.000 1.022 35 S CB 1.433 64.633 63.200 -0.001 0.000 0.940 35 S HN 0.431 nan 8.310 nan 0.000 0.525 36 P HA -0.134 nan 4.420 nan 0.000 0.216 36 P C 1.708 179.007 177.300 -0.001 0.000 1.153 36 P CA 1.029 64.128 63.100 -0.002 0.000 0.858 36 P CB 0.031 31.729 31.700 -0.004 0.000 0.789 37 S N -0.428 115.272 115.700 -0.001 0.000 2.343 37 S HA -0.061 4.409 4.470 0.000 0.000 0.219 37 S C -0.395 174.206 174.600 0.001 0.000 1.033 37 S CA 1.982 60.182 58.200 -0.000 0.000 1.014 37 S CB -1.940 61.260 63.200 -0.001 0.000 0.915 37 S HN 0.069 nan 8.310 nan 0.000 0.435 38 P HA -0.052 nan 4.420 nan 0.000 0.215 38 P C 2.028 179.331 177.300 0.004 0.000 1.157 38 P CA 1.150 64.251 63.100 0.002 0.000 0.863 38 P CB -0.715 30.986 31.700 0.002 0.000 0.787 39 C N -0.428 118.874 119.300 0.004 0.000 2.401 39 C HA -0.149 4.311 4.460 0.000 0.000 0.276 39 C C 2.731 177.726 174.990 0.009 0.000 1.233 39 C CA 0.850 59.872 59.018 0.006 0.000 1.753 39 C CB -2.037 25.706 27.740 0.005 0.000 2.029 39 C HN 0.104 nan 8.230 nan 0.000 0.478 40 L N 1.174 122.400 121.223 0.006 0.000 2.093 40 L HA -0.036 4.304 4.340 0.000 0.000 0.208 40 L C 2.788 179.664 176.870 0.010 0.000 1.085 40 L CA 2.185 57.029 54.840 0.007 0.000 0.755 40 L CB -0.931 41.129 42.059 0.002 0.000 0.904 40 L HN 0.410 nan 8.230 nan 0.000 0.435 41 R N -0.736 119.769 120.500 0.008 0.000 2.066 41 R HA -0.149 4.191 4.340 0.000 0.000 0.232 41 R C 2.410 178.717 176.300 0.011 0.000 1.131 41 R CA 1.504 57.609 56.100 0.008 0.000 0.955 41 R CB -0.144 30.159 30.300 0.006 0.000 0.851 41 R HN 0.307 nan 8.270 nan 0.000 0.432 42 R N 0.191 120.697 120.500 0.011 0.000 2.081 42 R HA -0.141 4.199 4.340 0.000 0.000 0.235 42 R C 2.349 178.659 176.300 0.018 0.000 1.131 42 R CA 1.381 57.488 56.100 0.011 0.000 0.960 42 R CB -0.555 29.750 30.300 0.009 0.000 0.856 42 R HN 0.188 nan 8.270 nan 0.000 0.436 43 L N 1.629 122.867 121.223 0.025 0.000 2.046 43 L HA -0.164 4.176 4.340 0.000 0.000 0.208 43 L C 2.084 178.980 176.870 0.044 0.000 1.077 43 L CA 1.871 56.735 54.840 0.041 0.000 0.747 43 L CB -0.436 41.654 42.059 0.050 0.000 0.896 43 L HN -0.087 nan 8.230 nan 0.000 0.432 44 K N -0.532 119.888 120.400 0.033 0.000 2.074 44 K HA -0.226 4.094 4.320 0.000 0.000 0.209 44 K C 2.149 178.765 176.600 0.026 0.000 1.048 44 K CA 1.913 58.218 56.287 0.031 0.000 0.926 44 K CB -0.195 32.318 32.500 0.020 0.000 0.713 44 K HN 0.527 nan 8.250 nan 0.000 0.444 45 Q N -0.190 119.622 119.800 0.020 0.000 2.084 45 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 45 Q C 2.102 178.111 176.000 0.015 0.000 0.978 45 Q CA 1.649 57.461 55.803 0.015 0.000 0.844 45 Q CB -0.138 28.607 28.738 0.010 0.000 0.898 45 Q HN 0.289 nan 8.270 nan 0.000 0.426 46 L N 0.349 121.582 121.223 0.018 0.000 2.046 46 L HA -0.203 4.137 4.340 0.000 0.000 0.208 46 L C 2.142 179.021 176.870 0.014 0.000 1.077 46 L CA 1.248 56.096 54.840 0.013 0.000 0.747 46 L CB -0.292 41.776 42.059 0.014 0.000 0.896 46 L HN 0.250 nan 8.230 nan 0.000 0.432 47 E N -0.130 120.088 120.200 0.031 0.000 2.072 47 E HA -0.184 4.166 4.350 0.000 0.000 0.190 47 E C 1.747 178.362 176.600 0.025 0.000 0.982 47 E CA 1.105 57.527 56.400 0.037 0.000 0.803 47 E CB 0.026 29.772 29.700 0.076 0.000 0.755 47 E HN 0.429 nan 8.360 nan 0.000 0.453 48 D N 0.600 121.014 120.400 0.024 0.000 2.178 48 D HA -0.113 4.527 4.640 0.000 0.000 0.201 48 D C 1.735 178.043 176.300 0.012 0.000 0.980 48 D CA 1.100 55.110 54.000 0.018 0.000 0.842 48 D CB -0.196 40.613 40.800 0.016 0.000 0.948 48 D HN 0.148 nan 8.370 nan 0.000 0.472 49 A N -0.084 122.742 122.820 0.010 0.000 2.119 49 A HA 0.269 4.589 4.320 0.000 0.000 0.217 49 A C 1.897 179.484 177.584 0.005 0.000 1.153 49 A CA 1.507 53.548 52.037 0.007 0.000 0.692 49 A CB -0.362 18.641 19.000 0.006 0.000 0.799 49 A HN 0.300 nan 8.150 nan 0.000 0.458 50 G N -1.292 107.510 108.800 0.003 0.000 2.141 50 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 50 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 50 G C 0.773 175.666 174.900 -0.010 0.000 0.982 50 G CA 0.463 45.561 45.100 -0.002 0.000 0.662 50 G HN 0.419 nan 8.290 nan 0.000 0.527 51 I N -0.087 120.475 120.570 -0.013 0.000 2.193 51 I HA -0.024 4.146 4.170 0.000 0.000 0.240 51 I C 1.413 177.502 176.117 -0.046 0.000 1.084 51 I CA 1.019 62.307 61.300 -0.020 0.000 1.365 51 I CB -0.146 37.845 38.000 -0.015 0.000 1.064 51 I HN 0.066 nan 8.210 nan 0.000 0.410 52 V N 3.349 123.223 119.914 -0.067 0.000 2.372 52 V HA 0.064 4.184 4.120 0.000 0.000 0.261 52 V C 1.306 177.322 176.094 -0.129 0.000 1.055 52 V CA -0.039 62.174 62.300 -0.145 0.000 0.930 52 V CB 0.672 32.376 31.823 -0.199 0.000 1.031 52 V HN 0.423 nan 8.190 nan 0.000 0.479 53 R N 3.588 124.013 120.500 -0.125 0.000 2.223 53 R HA 0.262 4.602 4.340 0.000 0.000 0.198 53 R C 0.680 176.927 176.300 -0.088 0.000 0.984 53 R CA 0.131 56.184 56.100 -0.077 0.000 1.018 53 R CB 0.643 30.916 30.300 -0.044 0.000 0.945 53 R HN 0.633 nan 8.270 nan 0.000 0.479 54 Q N -0.526 119.169 119.800 -0.175 0.000 2.594 54 Q HA 0.267 4.607 4.340 0.000 0.000 0.278 54 Q C -1.928 173.901 176.000 -0.285 0.000 0.961 54 Q CA -0.805 54.921 55.803 -0.127 0.000 0.844 54 Q CB 1.705 30.416 28.738 -0.045 0.000 1.475 54 Q HN 0.152 nan 8.270 nan 0.000 0.389 55 Y N -0.036 120.264 120.300 -0.000 0.000 2.387 55 Y HA 0.846 5.396 4.550 0.000 0.000 0.336 55 Y C 0.007 175.904 175.900 -0.004 0.000 1.067 55 Y CA -0.358 57.740 58.100 -0.002 0.000 1.114 55 Y CB 2.437 40.895 38.460 -0.003 0.000 1.208 55 Y HN 0.633 nan 8.280 nan 0.000 0.458 56 A N 1.328 124.232 122.820 0.140 0.000 2.547 56 A HA 0.795 5.115 4.320 0.000 0.000 0.297 56 A C -1.343 176.275 177.584 0.056 0.000 1.056 56 A CA -0.688 51.392 52.037 0.073 0.000 0.688 56 A CB 0.663 19.685 19.000 0.036 0.000 1.282 56 A HN 0.894 nan 8.150 nan 0.000 0.400 57 A N 1.954 124.795 122.820 0.035 0.000 2.409 57 A HA 0.602 4.922 4.320 0.000 0.000 0.267 57 A C -0.253 177.335 177.584 0.007 0.000 1.127 57 A CA 0.002 52.050 52.037 0.018 0.000 0.795 57 A CB -0.329 18.675 19.000 0.006 0.000 1.061 57 A HN 0.841 nan 8.150 nan 0.000 0.502 58 L N 3.688 124.916 121.223 0.007 0.000 2.282 58 L HA 0.452 4.792 4.340 0.000 0.000 0.288 58 L C -0.323 176.541 176.870 -0.010 0.000 1.033 58 L CA -0.301 54.541 54.840 0.003 0.000 0.807 58 L CB 1.032 43.102 42.059 0.019 0.000 1.209 58 L HN 0.577 nan 8.230 nan 0.000 0.423 59 L N 1.586 122.787 121.223 -0.037 0.000 2.352 59 L HA 0.408 4.748 4.340 0.000 0.000 0.269 59 L C 0.560 177.392 176.870 -0.065 0.000 1.034 59 L CA -0.528 54.279 54.840 -0.054 0.000 0.806 59 L CB 1.876 43.886 42.059 -0.083 0.000 1.244 59 L HN 0.572 nan 8.230 nan 0.000 0.447 60 S N 1.581 117.251 115.700 -0.051 0.000 2.455 60 S HA 0.213 4.683 4.470 0.000 0.000 0.278 60 S C -1.657 172.888 174.600 -0.092 0.000 1.216 60 S CA -1.239 56.934 58.200 -0.045 0.000 1.055 60 S CB 0.886 64.076 63.200 -0.016 0.000 0.939 60 S HN 0.353 nan 8.310 nan 0.000 0.494 61 P HA -0.082 nan 4.420 nan 0.000 0.216 61 P C 0.854 178.119 177.300 -0.059 0.000 1.150 61 P CA 1.114 64.096 63.100 -0.198 0.000 0.837 61 P CB 0.144 31.708 31.700 -0.227 0.000 0.786 62 E N -0.349 119.847 120.200 -0.006 0.000 2.106 62 E HA -0.127 4.223 4.350 0.000 0.000 0.192 62 E C 2.132 178.733 176.600 0.002 0.000 0.984 62 E CA 1.576 57.987 56.400 0.018 0.000 0.806 62 E CB -1.112 28.606 29.700 0.030 0.000 0.750 62 E HN 0.321 nan 8.360 nan 0.000 0.458 63 S N 0.214 115.907 115.700 -0.012 0.000 2.419 63 S HA -0.118 4.352 4.470 0.000 0.000 0.233 63 S C 1.747 176.335 174.600 -0.021 0.000 1.016 63 S CA 1.005 59.197 58.200 -0.014 0.000 0.974 63 S CB -0.403 62.786 63.200 -0.017 0.000 0.786 63 S HN 0.212 nan 8.310 nan 0.000 0.492 64 V N -1.600 118.293 119.914 -0.035 0.000 3.177 64 V HA 0.479 4.599 4.120 0.000 0.000 0.342 64 V C 0.464 176.545 176.094 -0.023 0.000 1.379 64 V CA 0.124 62.401 62.300 -0.038 0.000 1.191 64 V CB -1.380 30.404 31.823 -0.066 0.000 1.167 64 V HN 0.468 nan 8.190 nan 0.000 0.471 65 N N 0.278 118.976 118.700 -0.003 0.000 2.829 65 N HA -0.209 4.531 4.740 0.000 0.000 0.250 65 N C -0.309 175.227 175.510 0.043 0.000 1.090 65 N CA 1.078 54.139 53.050 0.019 0.000 0.781 65 N CB -1.895 36.602 38.487 0.016 0.000 1.124 65 N HN 0.709 nan 8.380 nan 0.000 0.559 66 L N -0.075 121.175 121.223 0.045 0.000 2.512 66 L HA 0.394 4.734 4.340 0.000 0.000 0.247 66 L C 1.828 178.814 176.870 0.194 0.000 1.204 66 L CA 0.134 55.045 54.840 0.119 0.000 1.153 66 L CB 0.231 42.334 42.059 0.073 0.000 1.415 66 L HN 0.311 nan 8.230 nan 0.000 0.406 67 G N 1.993 110.880 108.800 0.144 0.000 2.534 67 G HA2 -0.043 3.917 3.960 0.000 0.000 0.217 67 G HA3 -0.043 3.917 3.960 0.000 0.000 0.217 67 G C 0.705 175.682 174.900 0.128 0.000 1.128 67 G CA 0.040 45.214 45.100 0.122 0.000 0.784 67 G HN 0.330 nan 8.290 nan 0.000 0.542 68 L N 1.112 122.433 121.223 0.163 0.000 2.276 68 L HA 0.400 4.740 4.340 0.000 0.000 0.286 68 L C -0.593 176.331 176.870 0.090 0.000 1.024 68 L CA -0.432 54.483 54.840 0.124 0.000 0.826 68 L CB 1.640 43.779 42.059 0.134 0.000 1.211 68 L HN 0.145 nan 8.230 nan 0.000 0.422 69 Q N 3.874 123.627 119.800 -0.078 0.000 2.347 69 Q HA 0.632 4.972 4.340 0.000 0.000 0.262 69 Q C -1.119 174.758 176.000 -0.206 0.000 0.980 69 Q CA -0.555 54.957 55.803 -0.486 0.000 0.867 69 Q CB 1.858 30.192 28.738 -0.674 0.000 1.242 69 Q HN 0.740 nan 8.270 nan 0.000 0.453 70 A N 4.179 126.850 122.820 -0.248 0.000 2.330 70 A HA 0.670 4.990 4.320 0.000 0.000 0.327 70 A C -1.424 175.925 177.584 -0.391 0.000 1.155 70 A CA -0.543 51.336 52.037 -0.264 0.000 0.803 70 A CB 0.594 19.520 19.000 -0.124 0.000 1.208 70 A HN 0.756 nan 8.150 nan 0.000 0.477 71 F N 2.162 121.966 119.950 -0.244 0.000 2.361 71 F HA 0.474 5.001 4.527 -0.000 0.000 0.364 71 F C 0.068 175.813 175.800 -0.092 0.000 1.117 71 F CA -0.099 57.837 58.000 -0.107 0.000 1.071 71 F CB 1.331 40.275 39.000 -0.095 0.000 1.188 71 F HN 0.329 nan 8.300 nan 0.000 0.464 72 I N 4.512 125.179 120.570 0.161 0.000 2.354 72 I HA 0.414 4.584 4.170 0.000 0.000 0.292 72 I C -0.219 176.016 176.117 0.197 0.000 0.989 72 I CA -0.765 60.643 61.300 0.180 0.000 1.188 72 I CB 1.330 39.499 38.000 0.281 0.000 1.342 72 I HN 0.432 nan 8.210 nan 0.000 0.457 73 R N 5.542 126.127 120.500 0.143 0.000 2.198 73 R HA 0.556 4.896 4.340 0.000 0.000 0.339 73 R C -1.056 175.310 176.300 0.110 0.000 1.020 73 R CA -0.598 55.579 56.100 0.129 0.000 0.864 73 R CB 1.520 31.868 30.300 0.079 0.000 1.105 73 R HN 0.360 nan 8.270 nan 0.000 0.463 74 V N 2.303 122.296 119.914 0.132 0.000 2.435 74 V HA 0.266 4.386 4.120 0.000 0.000 0.290 74 V C 0.011 176.123 176.094 0.029 0.000 1.030 74 V CA -0.651 61.682 62.300 0.054 0.000 0.881 74 V CB 1.973 33.797 31.823 0.002 0.000 0.983 74 V HN 0.716 nan 8.190 nan 0.000 0.445 75 S N 4.891 120.574 115.700 -0.029 0.000 2.442 75 S HA 0.586 5.056 4.470 0.000 0.000 0.297 75 S C -0.290 174.262 174.600 -0.080 0.000 1.131 75 S CA -0.309 57.874 58.200 -0.029 0.000 1.092 75 S CB 1.243 64.430 63.200 -0.021 0.000 0.998 75 S HN 0.559 nan 8.310 nan 0.000 0.478 76 I N 3.077 123.621 120.570 -0.042 0.000 2.662 76 I HA 0.276 4.446 4.170 0.000 0.000 0.291 76 I C 0.653 176.751 176.117 -0.031 0.000 1.046 76 I CA -0.636 60.622 61.300 -0.069 0.000 1.361 76 I CB 0.698 38.749 38.000 0.086 0.000 1.429 76 I HN 0.595 nan 8.210 nan 0.000 0.558 77 R N 4.687 125.171 120.500 -0.026 0.000 2.441 77 R HA 0.212 4.552 4.340 0.000 0.000 0.284 77 R C -0.452 175.867 176.300 0.032 0.000 1.070 77 R CA -0.682 55.425 56.100 0.011 0.000 1.047 77 R CB 0.620 30.939 30.300 0.031 0.000 1.016 77 R HN 0.437 nan 8.270 nan 0.000 0.477 78 K N 3.495 123.912 120.400 0.029 0.000 2.127 78 K HA 0.307 4.627 4.320 0.000 0.000 0.261 78 K C -1.694 174.931 176.600 0.041 0.000 1.129 78 K CA 0.088 56.395 56.287 0.033 0.000 0.993 78 K CB 0.402 32.915 32.500 0.022 0.000 1.410 78 K HN 0.649 nan 8.250 nan 0.000 0.380 79 A N 3.014 125.867 122.820 0.055 0.000 2.606 79 A HA 0.510 4.830 4.320 0.000 0.000 0.293 79 A C -1.325 176.299 177.584 0.068 0.000 1.082 79 A CA -1.028 51.045 52.037 0.060 0.000 0.685 79 A CB 0.762 19.806 19.000 0.073 0.000 1.284 79 A HN 0.461 nan 8.150 nan 0.000 0.408 80 K N 1.124 121.559 120.400 0.058 0.000 2.491 80 K HA 0.235 4.555 4.320 0.000 0.000 0.279 80 K C -0.425 176.223 176.600 0.079 0.000 1.026 80 K CA 1.510 57.832 56.287 0.057 0.000 1.070 80 K CB -0.223 32.302 32.500 0.041 0.000 0.887 80 K HN 0.605 nan 8.250 nan 0.000 0.481 81 D N 1.749 122.198 120.400 0.083 0.000 3.012 81 D HA -0.261 4.379 4.640 0.000 0.000 0.222 81 D C 0.635 177.023 176.300 0.146 0.000 1.167 81 D CA 1.263 55.324 54.000 0.102 0.000 0.854 81 D CB -1.308 39.546 40.800 0.090 0.000 1.107 81 D HN 0.568 nan 8.370 nan 0.000 0.421 82 A N -0.039 122.866 122.820 0.143 0.000 1.877 82 A HA -0.174 4.146 4.320 0.000 0.000 0.216 82 A C 2.204 179.869 177.584 0.135 0.000 1.186 82 A CA 1.747 53.875 52.037 0.152 0.000 0.620 82 A CB -0.149 18.917 19.000 0.111 0.000 0.822 82 A HN 0.345 nan 8.150 nan 0.000 0.443 83 R N -0.776 119.810 120.500 0.143 0.000 2.073 83 R HA -0.134 4.206 4.340 0.000 0.000 0.234 83 R C 2.345 178.727 176.300 0.137 0.000 1.134 83 R CA 1.504 57.719 56.100 0.192 0.000 0.952 83 R CB -0.349 30.096 30.300 0.243 0.000 0.850 83 R HN 0.770 nan 8.270 nan 0.000 0.433 84 E N 0.774 121.039 120.200 0.108 0.000 2.058 84 E HA -0.211 4.139 4.350 0.000 0.000 0.194 84 E C 1.279 177.906 176.600 0.044 0.000 0.997 84 E CA 1.632 58.071 56.400 0.066 0.000 0.801 84 E CB 0.083 29.822 29.700 0.065 0.000 0.746 84 E HN 0.214 nan 8.360 nan 0.000 0.450 85 D N -0.279 120.185 120.400 0.107 0.000 2.178 85 D HA -0.156 4.484 4.640 0.000 0.000 0.201 85 D C 1.587 177.936 176.300 0.081 0.000 0.980 85 D CA 0.706 54.796 54.000 0.150 0.000 0.842 85 D CB -0.297 40.703 40.800 0.334 0.000 0.948 85 D HN 0.218 nan 8.370 nan 0.000 0.472 86 F N 1.569 121.402 119.950 -0.195 0.000 2.128 86 F HA 0.028 4.555 4.527 0.000 0.000 0.295 86 F C 2.201 177.701 175.800 -0.500 0.000 1.100 86 F CA 1.197 58.877 58.000 -0.533 0.000 1.260 86 F CB -0.372 38.275 39.000 -0.588 0.000 1.009 86 F HN -0.071 nan 8.300 nan 0.000 0.476 87 A N 0.694 123.255 122.820 -0.433 0.000 1.908 87 A HA -0.132 4.188 4.320 0.000 0.000 0.218 87 A C 2.434 179.751 177.584 -0.444 0.000 1.181 87 A CA 2.049 53.814 52.037 -0.452 0.000 0.627 87 A CB -1.619 17.275 19.000 -0.178 0.000 0.818 87 A HN 0.526 nan 8.150 nan 0.000 0.445 88 A N -0.619 122.015 122.820 -0.311 0.000 1.902 88 A HA -0.070 4.250 4.320 0.000 0.000 0.217 88 A C 2.452 179.800 177.584 -0.393 0.000 1.181 88 A CA 2.136 54.018 52.037 -0.257 0.000 0.623 88 A CB -0.828 18.096 19.000 -0.126 0.000 0.818 88 A HN 0.480 nan 8.150 nan 0.000 0.443 89 S N -0.905 114.473 115.700 -0.536 0.000 2.371 89 S HA -0.102 4.368 4.470 0.000 0.000 0.224 89 S C 1.862 175.514 174.600 -1.580 0.000 1.029 89 S CA 1.100 58.790 58.200 -0.850 0.000 0.978 89 S CB -0.458 62.355 63.200 -0.644 0.000 0.833 89 S HN 0.375 nan 8.310 nan 0.000 0.466 90 V N 2.221 121.211 119.914 -1.541 0.000 2.515 90 V HA -0.095 4.025 4.120 0.000 0.000 0.250 90 V C 2.224 177.957 176.094 -0.601 0.000 1.058 90 V CA 1.519 63.091 62.300 -1.212 0.000 1.064 90 V CB -0.445 30.747 31.823 -1.050 0.000 0.675 90 V HN 0.360 nan 8.190 nan 0.000 0.461 91 R N -0.330 119.860 120.500 -0.517 0.000 2.148 91 R HA -0.081 4.259 4.340 0.000 0.000 0.227 91 R C 2.101 178.264 176.300 -0.229 0.000 1.103 91 R CA 1.216 57.137 56.100 -0.298 0.000 0.983 91 R CB -0.140 30.016 30.300 -0.241 0.000 0.874 91 R HN 0.492 nan 8.270 nan 0.000 0.451 92 K N -0.869 119.345 120.400 -0.309 0.000 2.400 92 K HA -0.002 4.318 4.320 0.000 0.000 0.194 92 K C -0.249 176.368 176.600 0.027 0.000 1.033 92 K CA 0.119 56.314 56.287 -0.153 0.000 1.021 92 K CB 0.353 32.762 32.500 -0.152 0.000 0.808 92 K HN 0.043 nan 8.250 nan 0.000 0.505 93 W N 2.464 123.743 121.300 -0.035 0.000 2.416 93 W HA 0.191 4.851 4.660 -0.000 0.000 0.318 93 W C -2.124 174.344 176.519 -0.085 0.000 1.150 93 W CA -2.747 54.591 57.345 -0.012 0.000 1.392 93 W CB 0.253 29.755 29.460 0.069 0.000 1.311 93 W HN -0.023 nan 8.180 nan 0.000 0.436 94 P HA -0.184 nan 4.420 nan 0.000 0.223 94 P C 1.499 178.744 177.300 -0.092 0.000 1.151 94 P CA 1.648 64.746 63.100 -0.003 0.000 0.787 94 P CB 0.291 31.982 31.700 -0.015 0.000 0.788 95 E N -0.230 119.851 120.200 -0.199 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 0.352 176.749 176.600 -0.340 0.000 0.995 95 E CA 0.674 56.811 56.400 -0.439 0.000 0.836 95 E CB -0.819 28.340 29.700 -0.902 0.000 0.763 95 E HN 0.077 nan 8.360 nan 0.000 0.491 96 V N 2.700 122.525 119.914 -0.148 0.000 2.389 96 V HA 0.004 4.124 4.120 0.000 0.000 0.264 96 V C 1.160 177.239 176.094 -0.024 0.000 1.049 96 V CA -0.204 62.080 62.300 -0.027 0.000 0.932 96 V CB 0.918 32.829 31.823 0.146 0.000 1.011 96 V HN 0.048 nan 8.190 nan 0.000 0.475 97 L N 4.001 125.213 121.223 -0.018 0.000 2.162 97 L HA 0.115 4.455 4.340 0.000 0.000 0.205 97 L C 1.172 178.021 176.870 -0.035 0.000 1.086 97 L CA 1.219 56.057 54.840 -0.003 0.000 0.778 97 L CB -0.151 41.946 42.059 0.063 0.000 0.928 97 L HN 0.859 nan 8.230 nan 0.000 0.446 98 S N -2.625 113.043 115.700 -0.053 0.000 2.546 98 S HA 0.593 5.063 4.470 0.000 0.000 0.274 98 S C -1.071 173.405 174.600 -0.207 0.000 1.121 98 S CA -1.123 56.972 58.200 -0.174 0.000 0.887 98 S CB 1.821 64.980 63.200 -0.068 0.000 1.094 98 S HN 0.030 nan 8.310 nan 0.000 0.474 99 C N 3.147 122.173 119.300 -0.456 0.000 2.607 99 C HA 0.824 5.284 4.460 0.000 0.000 0.350 99 C C -2.014 172.705 174.990 -0.452 0.000 1.101 99 C CA -0.589 58.286 59.018 -0.238 0.000 1.282 99 C CB -0.598 27.070 27.740 -0.121 0.000 1.825 99 C HN 0.807 nan 8.230 nan 0.000 0.460 100 F N 4.252 124.337 119.950 0.225 0.000 2.540 100 F HA 0.673 5.200 4.527 -0.000 0.000 0.317 100 F C 0.661 176.586 175.800 0.207 0.000 1.104 100 F CA -0.430 57.684 58.000 0.190 0.000 0.913 100 F CB 1.654 40.727 39.000 0.123 0.000 1.170 100 F HN 0.817 nan 8.300 nan 0.000 0.450 101 A N 4.704 127.699 122.820 0.293 0.000 2.409 101 A HA 0.663 4.983 4.320 0.000 0.000 0.267 101 A C -0.559 177.035 177.584 0.016 0.000 1.127 101 A CA -0.166 51.835 52.037 -0.060 0.000 0.795 101 A CB -0.016 18.904 19.000 -0.133 0.000 1.061 101 A HN 0.793 nan 8.150 nan 0.000 0.502 102 L N 1.572 122.765 121.223 -0.050 0.000 2.286 102 L HA 0.488 4.828 4.340 0.000 0.000 0.265 102 L C 1.640 178.480 176.870 -0.051 0.000 1.012 102 L CA -0.400 54.429 54.840 -0.019 0.000 0.818 102 L CB 2.052 44.115 42.059 0.008 0.000 1.337 102 L HN 0.880 nan 8.230 nan 0.000 0.438 103 T N -3.236 111.295 114.554 -0.038 0.000 3.067 103 T HA 0.111 4.461 4.350 0.000 0.000 0.261 103 T C 0.834 175.511 174.700 -0.037 0.000 1.110 103 T CA 0.363 62.440 62.100 -0.038 0.000 1.113 103 T CB 0.023 68.872 68.868 -0.032 0.000 0.917 103 T HN 0.660 nan 8.240 nan 0.000 0.499 104 G N 1.627 110.406 108.800 -0.035 0.000 2.630 104 G HA2 0.370 4.330 3.960 0.000 0.000 0.223 104 G HA3 0.370 4.330 3.960 0.000 0.000 0.223 104 G C 0.766 175.648 174.900 -0.031 0.000 1.434 104 G CA 0.120 45.202 45.100 -0.030 0.000 1.057 104 G HN 0.440 nan 8.290 nan 0.000 0.570 105 E N -1.078 119.107 120.200 -0.023 0.000 2.107 105 E HA -0.035 4.315 4.350 0.000 0.000 0.191 105 E C 0.465 177.053 176.600 -0.020 0.000 0.982 105 E CA 0.958 57.345 56.400 -0.021 0.000 0.809 105 E CB -0.408 29.284 29.700 -0.015 0.000 0.756 105 E HN 0.184 nan 8.360 nan 0.000 0.459 106 T N 2.413 116.960 114.554 -0.012 0.000 2.769 106 T HA -0.000 4.350 4.350 0.000 0.000 0.293 106 T C -0.063 174.618 174.700 -0.031 0.000 0.931 106 T CA -0.149 61.953 62.100 0.002 0.000 1.139 106 T CB 1.031 69.919 68.868 0.032 0.000 0.881 106 T HN 0.142 nan 8.240 nan 0.000 0.532 107 D N 1.989 122.357 120.400 -0.053 0.000 2.097 107 D HA -0.024 4.616 4.640 0.000 0.000 0.197 107 D C 0.019 176.086 176.300 -0.389 0.000 0.984 107 D CA 1.593 55.471 54.000 -0.204 0.000 0.826 107 D CB 0.064 40.776 40.800 -0.146 0.000 0.973 107 D HN 0.594 nan 8.370 nan 0.000 0.460 108 Y N -0.677 119.661 120.300 0.065 0.000 2.406 108 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 108 Y C -0.571 175.435 175.900 0.177 0.000 0.975 108 Y CA -1.155 57.035 58.100 0.150 0.000 1.056 108 Y CB 1.923 40.514 38.460 0.218 0.000 1.210 108 Y HN -0.233 nan 8.280 nan 0.000 0.448 109 L N 4.603 126.048 121.223 0.371 0.000 2.287 109 L HA 0.652 4.992 4.340 0.000 0.000 0.287 109 L C -1.703 175.387 176.870 0.367 0.000 1.022 109 L CA -0.556 54.491 54.840 0.344 0.000 0.814 109 L CB 0.653 42.908 42.059 0.326 0.000 1.217 109 L HN 0.500 nan 8.230 nan 0.000 0.420 110 L N 4.430 125.836 121.223 0.306 0.000 2.334 110 L HA 0.589 4.929 4.340 0.000 0.000 0.276 110 L C -0.269 176.666 176.870 0.109 0.000 1.014 110 L CA -0.099 54.877 54.840 0.226 0.000 0.815 110 L CB 1.727 43.956 42.059 0.284 0.000 1.268 110 L HN 0.615 nan 8.230 nan 0.000 0.428 111 Q N 1.635 121.428 119.800 -0.013 0.000 2.325 111 Q HA 0.849 5.189 4.340 0.000 0.000 0.270 111 Q C -1.515 174.365 176.000 -0.199 0.000 1.020 111 Q CA -0.563 55.061 55.803 -0.297 0.000 0.785 111 Q CB 2.017 30.555 28.738 -0.332 0.000 1.259 111 Q HN 0.818 nan 8.270 nan 0.000 0.452 112 A N 3.368 126.028 122.820 -0.266 0.000 2.539 112 A HA 0.814 5.134 4.320 0.000 0.000 0.296 112 A C -1.904 175.463 177.584 -0.361 0.000 1.073 112 A CA -0.517 51.405 52.037 -0.192 0.000 0.700 112 A CB 1.171 20.175 19.000 0.007 0.000 1.296 112 A HN 0.669 nan 8.150 nan 0.000 0.405 113 F N 0.203 119.857 119.950 -0.495 0.000 2.520 113 F HA 0.810 5.337 4.527 0.000 0.000 0.322 113 F C -0.682 174.648 175.800 -0.784 0.000 1.103 113 F CA -0.173 57.594 58.000 -0.388 0.000 0.926 113 F CB 2.071 40.912 39.000 -0.264 0.000 1.154 113 F HN 0.499 nan 8.300 nan 0.000 0.453 114 F N -0.619 119.446 119.950 0.192 0.000 2.643 114 F HA 0.289 4.816 4.527 0.000 0.000 0.314 114 F C 1.084 176.959 175.800 0.125 0.000 1.096 114 F CA -0.831 57.253 58.000 0.139 0.000 0.953 114 F CB 1.693 40.801 39.000 0.180 0.000 1.345 114 F HN 0.467 nan 8.300 nan 0.000 0.468 115 T N -2.640 112.079 114.554 0.275 0.000 2.777 115 T HA 0.091 4.441 4.350 0.000 0.000 0.266 115 T C -0.093 174.695 174.700 0.148 0.000 1.040 115 T CA 1.791 63.990 62.100 0.166 0.000 1.141 115 T CB -0.445 68.491 68.868 0.114 0.000 0.868 115 T HN 0.690 nan 8.240 nan 0.000 0.444 119 A N 0.626 123.558 122.820 0.185 0.000 1.930 119 A HA 0.002 4.322 4.320 0.000 0.000 0.217 119 A C 1.951 179.604 177.584 0.116 0.000 1.175 119 A CA 1.295 53.466 52.037 0.222 0.000 0.627 119 A CB -0.784 18.382 19.000 0.277 0.000 0.815 119 A HN 0.283 nan 8.150 nan 0.000 0.443 120 F N 0.951 120.755 119.950 -0.243 0.000 2.102 120 F HA -0.159 4.368 4.527 0.000 0.000 0.298 120 F C 2.711 178.358 175.800 -0.255 0.000 1.105 120 F CA 1.804 59.388 58.000 -0.694 0.000 1.239 120 F CB -0.536 38.137 39.000 -0.545 0.000 0.991 120 F HN 0.240 nan 8.300 nan 0.000 0.474 121 S N -0.885 114.740 115.700 -0.125 0.000 2.370 121 S HA -0.291 4.179 4.470 0.000 0.000 0.226 121 S C 1.987 176.451 174.600 -0.228 0.000 1.033 121 S CA 1.933 60.027 58.200 -0.178 0.000 1.011 121 S CB -0.677 62.477 63.200 -0.077 0.000 0.852 121 S HN 0.659 nan 8.310 nan 0.000 0.457 122 H N -0.726 118.276 119.070 -0.113 0.000 2.321 122 H HA 0.001 4.557 4.556 0.000 0.000 0.300 122 H C 1.726 176.990 175.328 -0.105 0.000 1.087 122 H CA 2.103 58.106 56.048 -0.075 0.000 1.319 122 H CB -0.441 29.320 29.762 -0.002 0.000 1.379 122 H HN 0.513 nan 8.280 nan 0.000 0.501 123 F N 0.713 120.584 119.950 -0.131 0.000 2.046 123 F HA -0.254 4.274 4.527 0.000 0.000 0.297 123 F C 2.228 177.809 175.800 -0.364 0.000 1.123 123 F CA 1.313 59.178 58.000 -0.225 0.000 1.199 123 F CB -0.903 38.017 39.000 -0.133 0.000 0.972 123 F HN -0.064 nan 8.300 nan 0.000 0.474 124 V N 1.131 120.625 119.914 -0.699 0.000 2.231 124 V HA -0.344 3.776 4.120 0.000 0.000 0.248 124 V C 2.606 178.412 176.094 -0.480 0.000 1.054 124 V CA 2.288 64.155 62.300 -0.721 0.000 1.015 124 V CB -0.851 30.554 31.823 -0.697 0.000 0.638 124 V HN 0.425 nan 8.190 nan 0.000 0.444 125 L N -0.205 120.810 121.223 -0.347 0.000 2.056 125 L HA -0.136 4.204 4.340 0.000 0.000 0.207 125 L C 2.198 178.946 176.870 -0.204 0.000 1.078 125 L CA 1.614 56.312 54.840 -0.236 0.000 0.749 125 L CB -0.681 41.255 42.059 -0.205 0.000 0.901 125 L HN 0.413 nan 8.230 nan 0.000 0.433 126 D N -1.730 118.546 120.400 -0.205 0.000 2.301 126 D HA -0.034 4.606 4.640 0.000 0.000 0.206 126 D C 1.916 178.113 176.300 -0.171 0.000 0.979 126 D CA 0.907 54.829 54.000 -0.131 0.000 0.874 126 D CB 0.263 41.039 40.800 -0.040 0.000 0.968 126 D HN 0.198 nan 8.370 nan 0.000 0.510 127 T N 0.607 114.948 114.554 -0.355 0.000 3.156 127 T HA 0.060 4.410 4.350 0.000 0.000 0.236 127 T C 1.698 176.092 174.700 -0.510 0.000 0.978 127 T CA -0.185 61.645 62.100 -0.450 0.000 1.240 127 T CB -0.074 68.367 68.868 -0.712 0.000 0.951 127 T HN -0.073 nan 8.240 nan 0.000 0.420 128 L N 1.568 122.260 121.223 -0.885 0.000 1.976 128 L HA 0.153 4.493 4.340 0.000 0.000 0.209 128 L C 2.101 178.870 176.870 -0.168 0.000 1.071 128 L CA 1.778 56.272 54.840 -0.576 0.000 0.746 128 L CB -0.823 40.811 42.059 -0.708 0.000 0.890 128 L HN 0.227 nan 8.230 nan 0.000 0.432 129 L N -0.734 120.366 121.223 -0.205 0.000 2.217 129 L HA -0.089 4.251 4.340 0.000 0.000 0.211 129 L C 2.450 179.302 176.870 -0.031 0.000 1.107 129 L CA 1.035 55.816 54.840 -0.098 0.000 0.783 129 L CB -0.620 41.368 42.059 -0.117 0.000 0.919 129 L HN 0.468 nan 8.230 nan 0.000 0.442 130 S N -2.171 113.508 115.700 -0.035 0.000 2.481 130 S HA -0.139 4.331 4.470 0.000 0.000 0.231 130 S C 1.076 175.725 174.600 0.083 0.000 0.996 130 S CA 0.055 58.262 58.200 0.011 0.000 0.942 130 S CB -0.546 62.645 63.200 -0.014 0.000 0.768 130 S HN 0.369 nan 8.310 nan 0.000 0.520 131 H N 3.530 122.619 119.070 0.031 0.000 2.929 131 H HA 0.026 4.582 4.556 0.000 0.000 0.317 131 H C 1.769 177.087 175.328 -0.017 0.000 1.031 131 H CA 0.762 56.839 56.048 0.048 0.000 1.466 131 H CB 0.376 30.231 29.762 0.156 0.000 1.482 131 H HN 0.552 nan 8.280 nan 0.000 0.561 132 H N 2.757 121.873 119.070 0.077 0.000 2.457 132 H HA -0.093 4.463 4.556 0.000 0.000 0.297 132 H C 1.544 176.989 175.328 0.195 0.000 1.092 132 H CA 1.072 57.177 56.048 0.095 0.000 1.309 132 H CB -0.360 29.403 29.762 0.002 0.000 1.382 132 H HN 0.649 nan 8.280 nan 0.000 0.535 133 G N 1.214 110.067 108.800 0.089 0.000 2.572 133 G HA2 0.094 4.054 3.960 0.000 0.000 0.216 133 G HA3 0.094 4.054 3.960 0.000 0.000 0.216 133 G C 0.432 175.300 174.900 -0.053 0.000 1.133 133 G CA 0.179 45.322 45.100 0.072 0.000 0.791 133 G HN 0.245 nan 8.290 nan 0.000 0.538 134 V N 1.057 120.952 119.914 -0.031 0.000 2.364 134 V HA 0.180 4.300 4.120 0.000 0.000 0.272 134 V C 1.074 177.136 176.094 -0.054 0.000 1.036 134 V CA -0.319 61.898 62.300 -0.137 0.000 0.880 134 V CB 1.458 33.216 31.823 -0.109 0.000 0.991 134 V HN 0.382 nan 8.190 nan 0.000 0.460 135 Q N 2.938 122.698 119.800 -0.067 0.000 2.123 135 Q HA 0.028 4.368 4.340 0.000 0.000 0.196 135 Q C 0.177 176.159 176.000 -0.030 0.000 0.958 135 Q CA 1.065 56.850 55.803 -0.031 0.000 0.841 135 Q CB 0.552 29.275 28.738 -0.025 0.000 0.915 135 Q HN 0.817 nan 8.270 nan 0.000 0.455 136 D N -2.149 118.225 120.400 -0.044 0.000 2.653 136 D HA 0.574 5.214 4.640 0.000 0.000 0.258 136 D C -2.018 174.265 176.300 -0.027 0.000 1.252 136 D CA -0.066 53.916 54.000 -0.029 0.000 0.777 136 D CB 2.135 42.926 40.800 -0.014 0.000 1.339 136 D HN 0.187 nan 8.370 nan 0.000 0.422 137 A N 1.109 123.924 122.820 -0.008 0.000 2.549 137 A HA 0.745 5.065 4.320 0.000 0.000 0.297 137 A C -1.535 176.074 177.584 0.042 0.000 1.061 137 A CA -0.611 51.438 52.037 0.021 0.000 0.690 137 A CB 1.849 20.862 19.000 0.020 0.000 1.287 137 A HN 0.434 nan 8.150 nan 0.000 0.402 138 Q N 0.299 120.135 119.800 0.061 0.000 2.340 138 Q HA 0.799 5.139 4.340 0.000 0.000 0.276 138 Q C -1.363 174.666 176.000 0.048 0.000 1.048 138 Q CA -0.744 55.095 55.803 0.061 0.000 0.832 138 Q CB 2.052 30.813 28.738 0.038 0.000 1.373 138 Q HN 0.473 nan 8.270 nan 0.000 0.409 139 S N 0.944 116.649 115.700 0.009 0.000 2.548 139 S HA 0.762 5.232 4.470 0.000 0.000 0.286 139 S C -1.058 173.307 174.600 -0.392 0.000 1.098 139 S CA -0.667 57.427 58.200 -0.177 0.000 0.930 139 S CB 2.067 65.158 63.200 -0.181 0.000 1.070 139 S HN 0.617 nan 8.310 nan 0.000 0.480 140 S N 0.995 116.382 115.700 -0.522 0.000 2.638 140 S HA 0.851 5.321 4.470 0.000 0.000 0.302 140 S C -1.431 172.720 174.600 -0.747 0.000 1.096 140 S CA -0.610 57.315 58.200 -0.458 0.000 0.953 140 S CB 0.714 63.826 63.200 -0.147 0.000 1.107 140 S HN 0.534 nan 8.310 nan 0.000 0.503 141 F N 0.135 120.079 119.950 -0.010 0.000 2.588 141 F HA 0.464 4.991 4.527 -0.000 0.000 0.314 141 F C -0.359 175.452 175.800 0.018 0.000 1.069 141 F CA -1.102 56.878 58.000 -0.033 0.000 0.931 141 F CB 1.103 40.022 39.000 -0.135 0.000 1.260 141 F HN 0.165 nan 8.300 nan 0.000 0.465 142 V N 3.936 123.976 119.914 0.209 0.000 2.479 142 V HA 0.041 4.161 4.120 0.000 0.000 0.281 142 V C 0.910 177.066 176.094 0.104 0.000 1.031 142 V CA 0.142 62.529 62.300 0.144 0.000 1.038 142 V CB 0.483 32.382 31.823 0.127 0.000 0.981 142 V HN 0.746 nan 8.190 nan 0.000 0.478 143 L N 3.425 124.694 121.223 0.077 0.000 2.209 143 L HA 0.220 4.560 4.340 0.000 0.000 0.207 143 L C 1.039 177.937 176.870 0.047 0.000 1.094 143 L CA 0.959 55.831 54.840 0.053 0.000 0.790 143 L CB -0.007 42.075 42.059 0.038 0.000 0.932 143 L HN 0.622 nan 8.230 nan 0.000 0.447 144 K N 0.271 120.701 120.400 0.051 0.000 2.570 144 K HA 0.133 4.453 4.320 0.000 0.000 0.256 144 K C -1.284 175.350 176.600 0.057 0.000 0.939 144 K CA -0.492 55.825 56.287 0.049 0.000 0.833 144 K CB 1.793 34.315 32.500 0.036 0.000 1.318 144 K HN -0.138 nan 8.250 nan 0.000 0.433 145 E N 5.861 126.101 120.200 0.067 0.000 2.167 145 E HA 0.121 4.471 4.350 0.000 0.000 0.284 145 E C 0.440 177.084 176.600 0.073 0.000 1.016 145 E CA -0.495 55.953 56.400 0.081 0.000 0.817 145 E CB 0.647 30.404 29.700 0.095 0.000 1.080 145 E HN 0.503 nan 8.360 nan 0.000 0.397 146 I N 3.613 124.224 120.570 0.068 0.000 2.628 146 I HA 0.089 4.259 4.170 0.000 0.000 0.255 146 I C 0.795 176.953 176.117 0.068 0.000 1.119 146 I CA 0.994 62.327 61.300 0.055 0.000 1.448 146 I CB -0.521 37.502 38.000 0.038 0.000 1.133 146 I HN 0.504 nan 8.210 nan 0.000 0.438 147 K N 0.138 120.595 120.400 0.094 0.000 2.542 147 K HA 0.303 4.623 4.320 0.000 0.000 0.259 147 K C -1.188 175.529 176.600 0.196 0.000 0.932 147 K CA -0.503 55.850 56.287 0.110 0.000 0.820 147 K CB 2.030 34.574 32.500 0.073 0.000 1.345 147 K HN 0.069 nan 8.250 nan 0.000 0.432 148 H N 2.323 121.431 119.070 0.063 0.000 3.221 148 H HA 0.192 4.748 4.556 0.000 0.000 0.324 148 H C -2.045 173.320 175.328 0.062 0.000 1.212 148 H CA -0.193 55.901 56.048 0.077 0.000 1.624 148 H CB 1.635 31.457 29.762 0.101 0.000 1.899 148 H HN 0.684 nan 8.280 nan 0.000 0.538 149 T N 1.929 116.339 114.554 -0.240 0.000 2.916 149 T HA 0.233 4.583 4.350 0.000 0.000 0.292 149 T C 1.185 175.732 174.700 -0.255 0.000 1.055 149 T CA 0.111 62.062 62.100 -0.249 0.000 1.009 149 T CB 1.577 70.391 68.868 -0.090 0.000 1.118 149 T HN 0.641 nan 8.240 nan 0.000 0.497 150 T N -0.116 114.325 114.554 -0.190 0.000 3.060 150 T HA 0.249 4.599 4.350 0.000 0.000 0.249 150 T C 0.608 175.278 174.700 -0.051 0.000 1.079 150 T CA -0.242 61.797 62.100 -0.103 0.000 1.013 150 T CB -0.018 68.803 68.868 -0.078 0.000 0.975 150 T HN 0.406 nan 8.240 nan 0.000 0.518 151 S N 2.280 117.951 115.700 -0.048 0.000 2.481 151 S HA 0.434 4.904 4.470 0.000 0.000 0.276 151 S C 0.168 174.762 174.600 -0.009 0.000 1.247 151 S CA -0.644 57.541 58.200 -0.025 0.000 1.053 151 S CB 0.294 63.482 63.200 -0.021 0.000 0.925 151 S HN 0.386 nan 8.310 nan 0.000 0.491 152 L N 5.259 126.483 121.223 0.002 0.000 2.436 152 L HA 0.348 4.688 4.340 0.000 0.000 0.265 152 L C -1.760 175.132 176.870 0.037 0.000 1.168 152 L CA -1.884 52.971 54.840 0.024 0.000 0.815 152 L CB 0.208 42.288 42.059 0.036 0.000 1.109 152 L HN 0.373 nan 8.230 nan 0.000 0.462 153 P HA 0.161 nan 4.420 nan 0.000 0.280 153 P C -0.226 177.151 177.300 0.128 0.000 1.244 153 P CA -0.191 62.958 63.100 0.082 0.000 0.784 153 P CB 1.232 32.986 31.700 0.089 0.000 0.913 154 L N 1.750 122.989 121.223 0.026 0.000 2.966 154 L HA 0.193 4.533 4.340 0.000 0.000 0.262 154 L C 1.574 178.302 176.870 -0.237 0.000 1.165 154 L CA -0.091 54.663 54.840 -0.142 0.000 0.978 154 L CB -0.190 41.805 42.059 -0.107 0.000 1.337 154 L HN 0.234 nan 8.230 nan 0.000 0.563 155 N N 0.778 119.440 118.700 -0.062 0.000 2.289 155 N HA -0.176 4.565 4.740 0.000 0.000 0.184 155 N C 1.752 177.238 175.510 -0.039 0.000 1.016 155 N CA 1.288 54.316 53.050 -0.037 0.000 0.872 155 N CB -0.222 38.278 38.487 0.023 0.000 0.973 155 N HN 0.583 nan 8.380 nan 0.000 0.433 156 H N 0.430 119.498 119.070 -0.004 0.000 2.489 156 H HA 0.008 4.564 4.556 0.000 0.000 0.293 156 H C 1.768 177.094 175.328 -0.003 0.000 1.066 156 H CA 0.537 56.583 56.048 -0.004 0.000 1.305 156 H CB -0.593 29.166 29.762 -0.005 0.000 1.386 156 H HN 0.201 nan 8.280 nan 0.000 0.551 157 L N 0.786 121.758 121.223 -0.417 0.000 2.552 157 L HA 0.108 4.448 4.340 0.000 0.000 0.227 157 L C 1.058 177.864 176.870 -0.107 0.000 1.146 157 L CA 0.028 54.724 54.840 -0.240 0.000 0.858 157 L CB -0.112 41.765 42.059 -0.304 0.000 0.969 157 L HN 0.074 nan 8.230 nan 0.000 0.451 158 L N 0.000 121.173 121.223 -0.084 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 158 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502