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 2bmf_1_B DATA FIRST_RESID 168 DATA SEQUENCE AMASIEDNPE IEDDIFRKKR LTIMDLHPGA GKTKRYLPAI VREAIKRGLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQXXXX XXXXTGREIV DLMCHATFTM DATA SEQUENCE RLLSPIRVPN YNLIIMDEAH FTDPASIAAR GYISTRVEMG EAAGIFMTAT DATA SEQUENCE PPGSRDPFPQ SNAPIMDEER EIPERSWNSG HEWVTDFKGK TVWFVPSIKA DATA SEQUENCE GNDIAACLRK NGKKVIQLSR KTFDSEYIKT RTNDWDFVVT TDISEMGANF DATA SEQUENCE KAERVIDPRR CMKPVILTDG EERVILAGPM PVTHSSAAQR RGRVGRNPKN DATA SEQUENCE ENDQYIYMGE PLENDEDCAH WKEAKMLLDN INTPEGIIPS MFEPEREKVD DATA SEQUENCE AIDGEYRLRG EARKTFVDLM RRGDLPVWLA YRVAAEGINY ADRRWCFDGV DATA SEQUENCE KNNQILEENV EVEIWTKEGE RKKLKPRWLD ARIYSDPLAL KEFKEFAAGR DATA SEQUENCE K 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 168 A HA 0.000 nan 4.320 nan 0.000 0.244 168 A C 0.000 177.586 177.584 0.003 0.000 1.274 168 A CA 0.000 52.038 52.037 0.002 0.000 0.836 168 A CB 0.000 19.001 19.000 0.002 0.000 0.831 169 M N -0.701 118.901 119.600 0.002 0.000 2.622 169 M HA 0.648 5.130 4.480 0.003 0.000 0.276 169 M C -0.345 175.956 176.300 0.001 0.000 1.265 169 M CA -0.531 54.770 55.300 0.002 0.000 0.850 169 M CB 2.385 34.986 32.600 0.002 0.000 1.720 169 M HN 1.345 nan 8.290 nan 0.000 0.465 170 A N 0.439 123.260 122.820 0.001 0.000 2.312 170 A HA 0.521 4.843 4.320 0.003 0.000 0.326 170 A C 0.777 178.359 177.584 -0.004 0.000 1.172 170 A CA -0.222 51.815 52.037 0.000 0.000 0.821 170 A CB 1.281 20.283 19.000 0.003 0.000 1.166 170 A HN 0.930 nan 8.150 nan 0.000 0.493 171 S N 1.700 117.397 115.700 -0.006 0.000 2.387 171 S HA -0.191 4.281 4.470 0.003 0.000 0.230 171 S C 1.708 176.297 174.600 -0.019 0.000 1.035 171 S CA 1.903 60.096 58.200 -0.012 0.000 1.014 171 S CB -0.584 62.609 63.200 -0.012 0.000 0.836 171 S HN 0.715 nan 8.310 nan 0.000 0.466 172 I N 0.772 121.333 120.570 -0.014 0.000 2.423 172 I HA -0.166 4.006 4.170 0.003 0.000 0.254 172 I C 2.141 178.246 176.117 -0.019 0.000 1.151 172 I CA 1.596 62.885 61.300 -0.019 0.000 1.421 172 I CB -0.163 37.836 38.000 -0.003 0.000 1.079 172 I HN 0.285 nan 8.210 nan 0.000 0.431 173 E N 0.727 120.921 120.200 -0.010 0.000 2.150 173 E HA -0.190 4.162 4.350 0.003 0.000 0.193 173 E C 1.372 177.965 176.600 -0.011 0.000 0.985 173 E CA 1.385 57.782 56.400 -0.003 0.000 0.814 173 E CB 0.075 29.776 29.700 0.003 0.000 0.752 173 E HN 0.551 nan 8.360 nan 0.000 0.466 174 D N -1.680 118.707 120.400 -0.021 0.000 2.415 174 D HA 0.101 4.743 4.640 0.003 0.000 0.269 174 D C -0.125 176.147 176.300 -0.046 0.000 1.099 174 D CA 0.044 54.030 54.000 -0.024 0.000 0.865 174 D CB 0.386 41.179 40.800 -0.011 0.000 1.359 174 D HN -0.012 nan 8.370 nan 0.000 0.506 175 N N 1.947 120.616 118.700 -0.052 0.000 2.757 175 N HA 0.239 4.981 4.740 0.003 0.000 0.296 175 N C -2.730 172.729 175.510 -0.086 0.000 1.874 175 N CA -0.902 52.110 53.050 -0.064 0.000 0.885 175 N CB 1.922 40.387 38.487 -0.036 0.000 1.242 175 N HN -0.034 nan 8.380 nan 0.000 0.488 176 P HA -0.048 nan 4.420 nan 0.000 0.264 176 P C 0.249 177.476 177.300 -0.123 0.000 1.183 176 P CA 0.283 63.284 63.100 -0.165 0.000 0.763 176 P CB 0.903 32.396 31.700 -0.345 0.000 0.807 177 E N 2.613 122.779 120.200 -0.055 0.000 2.414 177 E HA 0.071 4.422 4.350 0.003 0.000 0.263 177 E C -0.485 176.121 176.600 0.011 0.000 1.000 177 E CA -0.046 56.348 56.400 -0.010 0.000 0.914 177 E CB 0.227 29.933 29.700 0.011 0.000 0.948 177 E HN 0.326 nan 8.360 nan 0.000 0.444 178 I N 3.634 124.244 120.570 0.067 0.000 2.460 178 I HA 0.124 4.296 4.170 0.003 0.000 0.298 178 I C 0.573 176.784 176.117 0.157 0.000 0.989 178 I CA -0.802 60.568 61.300 0.118 0.000 1.173 178 I CB 1.568 39.682 38.000 0.191 0.000 1.338 178 I HN 0.468 nan 8.210 nan 0.000 0.456 179 E N 3.813 124.081 120.200 0.114 0.000 2.529 179 E HA -0.140 4.211 4.350 0.003 0.000 0.259 179 E C 0.208 176.917 176.600 0.182 0.000 0.966 179 E CA 0.469 56.930 56.400 0.103 0.000 0.937 179 E CB 0.707 30.439 29.700 0.052 0.000 0.923 179 E HN 0.541 nan 8.360 nan 0.000 0.468 180 D N 3.125 123.627 120.400 0.170 0.000 2.077 180 D HA -0.190 4.452 4.640 0.003 0.000 0.193 180 D C 1.253 177.703 176.300 0.251 0.000 0.989 180 D CA 1.515 55.647 54.000 0.220 0.000 0.831 180 D CB -0.096 40.769 40.800 0.108 0.000 0.979 180 D HN 0.533 nan 8.370 nan 0.000 0.449 181 D N -0.646 119.831 120.400 0.127 0.000 2.239 181 D HA -0.166 4.475 4.640 0.003 0.000 0.202 181 D C 2.003 178.341 176.300 0.063 0.000 0.993 181 D CA 0.460 54.512 54.000 0.086 0.000 0.874 181 D CB -0.162 40.663 40.800 0.040 0.000 0.922 181 D HN 0.194 nan 8.370 nan 0.000 0.464 182 I N 0.026 120.601 120.570 0.008 0.000 2.236 182 I HA -0.284 3.888 4.170 0.003 0.000 0.249 182 I C 1.444 177.409 176.117 -0.255 0.000 1.102 182 I CA 1.171 62.352 61.300 -0.198 0.000 1.365 182 I CB -1.155 36.595 38.000 -0.417 0.000 1.051 182 I HN 0.088 nan 8.210 nan 0.000 0.420 183 F N 0.261 120.204 119.950 -0.011 0.000 2.773 183 F HA 0.163 4.691 4.527 0.003 0.000 0.304 183 F C 1.301 177.092 175.800 -0.014 0.000 1.129 183 F CA -0.388 57.605 58.000 -0.013 0.000 1.378 183 F CB -0.555 38.440 39.000 -0.008 0.000 1.095 183 F HN -0.150 nan 8.300 nan 0.000 0.565 184 R N 1.650 122.232 120.500 0.136 0.000 2.490 184 R HA 0.238 4.579 4.340 0.003 0.000 0.278 184 R C 0.142 176.462 176.300 0.034 0.000 1.069 184 R CA -0.373 55.774 56.100 0.078 0.000 1.080 184 R CB 0.401 30.734 30.300 0.056 0.000 1.030 184 R HN 0.078 nan 8.270 nan 0.000 0.491 185 K N 2.674 123.090 120.400 0.028 0.000 2.276 185 K HA 0.010 4.332 4.320 0.003 0.000 0.259 185 K C 0.084 176.680 176.600 -0.006 0.000 1.001 185 K CA 0.172 56.464 56.287 0.008 0.000 0.927 185 K CB 0.340 32.847 32.500 0.012 0.000 0.969 185 K HN 0.528 nan 8.250 nan 0.000 0.490 186 K N -0.187 120.202 120.400 -0.020 0.000 3.553 186 K HA -0.197 4.125 4.320 0.003 0.000 0.303 186 K C -0.492 176.086 176.600 -0.037 0.000 1.327 186 K CA 0.941 57.213 56.287 -0.025 0.000 0.983 186 K CB -0.663 31.828 32.500 -0.014 0.000 1.275 186 K HN 0.415 nan 8.250 nan 0.000 0.453 187 R N 1.020 121.491 120.500 -0.048 0.000 2.294 187 R HA 0.444 4.786 4.340 0.003 0.000 0.319 187 R C -0.905 175.324 176.300 -0.119 0.000 0.984 187 R CA -0.547 55.513 56.100 -0.067 0.000 0.861 187 R CB 1.021 31.287 30.300 -0.056 0.000 1.104 187 R HN 0.117 nan 8.270 nan 0.000 0.451 188 L N 2.376 123.516 121.223 -0.138 0.000 2.377 188 L HA 0.507 4.848 4.340 0.003 0.000 0.270 188 L C -1.071 175.675 176.870 -0.206 0.000 0.991 188 L CA 0.082 54.776 54.840 -0.243 0.000 0.851 188 L CB 1.888 43.793 42.059 -0.256 0.000 1.218 188 L HN 0.561 nan 8.230 nan 0.000 0.420 189 T N 6.176 120.596 114.554 -0.223 0.000 2.767 189 T HA 0.517 4.869 4.350 0.003 0.000 0.284 189 T C 0.046 174.676 174.700 -0.116 0.000 0.973 189 T CA -0.285 61.730 62.100 -0.141 0.000 0.996 189 T CB 1.016 69.807 68.868 -0.129 0.000 0.927 189 T HN 0.308 nan 8.240 nan 0.000 0.456 190 I N 4.099 124.649 120.570 -0.033 0.000 2.282 190 I HA 0.212 4.384 4.170 0.003 0.000 0.290 190 I C 0.513 176.648 176.117 0.029 0.000 1.090 190 I CA -0.372 60.954 61.300 0.042 0.000 1.231 190 I CB 0.195 38.255 38.000 0.101 0.000 1.434 190 I HN 0.652 nan 8.210 nan 0.000 0.487 191 M N 4.648 124.261 119.600 0.022 0.000 2.821 191 M HA 0.004 4.486 4.480 0.003 0.000 0.305 191 M C 0.893 177.194 176.300 0.002 0.000 1.466 191 M CA 0.062 55.358 55.300 -0.006 0.000 1.526 191 M CB -0.440 32.144 32.600 -0.027 0.000 1.321 191 M HN 0.354 nan 8.290 nan 0.000 0.492 192 D N 2.149 122.554 120.400 0.009 0.000 2.403 192 D HA -0.043 4.598 4.640 0.003 0.000 0.227 192 D C -0.041 176.265 176.300 0.010 0.000 0.995 192 D CA 0.238 54.248 54.000 0.017 0.000 0.928 192 D CB -0.053 40.759 40.800 0.020 0.000 0.887 192 D HN 0.473 nan 8.370 nan 0.000 0.529 193 L N 1.235 122.445 121.223 -0.021 0.000 2.769 193 L HA -0.035 4.307 4.340 0.003 0.000 0.293 193 L C 0.800 177.675 176.870 0.010 0.000 1.224 193 L CA 0.117 54.942 54.840 -0.025 0.000 0.906 193 L CB -0.932 41.047 42.059 -0.133 0.000 1.193 193 L HN 0.111 nan 8.230 nan 0.000 0.488 194 H N 2.093 121.126 119.070 -0.062 0.000 2.690 194 H HA 0.381 4.939 4.556 0.003 0.000 0.365 194 H C -2.504 172.794 175.328 -0.050 0.000 1.142 194 H CA -2.723 53.294 56.048 -0.052 0.000 1.417 194 H CB -0.159 29.579 29.762 -0.040 0.000 1.446 194 H HN 0.516 nan 8.280 nan 0.000 0.599 195 P HA 0.050 nan 4.420 nan 0.000 0.255 195 P C 0.898 178.031 177.300 -0.278 0.000 1.173 195 P CA 2.003 64.996 63.100 -0.178 0.000 0.780 195 P CB -0.021 31.628 31.700 -0.085 0.000 0.758 196 G N 2.702 111.355 108.800 -0.244 0.000 2.229 196 G HA2 -0.188 3.773 3.960 0.003 0.000 0.189 196 G HA3 -0.188 3.773 3.960 0.003 0.000 0.189 196 G C 1.114 175.883 174.900 -0.218 0.000 1.000 196 G CA 0.383 45.366 45.100 -0.196 0.000 0.663 196 G HN 0.620 nan 8.290 nan 0.000 0.493 197 A N 0.324 122.946 122.820 -0.330 0.000 1.852 197 A HA 0.396 4.718 4.320 0.003 0.000 0.217 197 A C 2.518 180.050 177.584 -0.087 0.000 1.215 197 A CA 3.248 55.154 52.037 -0.219 0.000 0.641 197 A CB -0.702 18.150 19.000 -0.247 0.000 0.838 197 A HN 2.521 nan 8.150 nan 0.000 0.450 198 G N -1.635 107.121 108.800 -0.072 0.000 2.414 198 G HA2 0.066 4.028 3.960 0.003 0.000 0.191 198 G HA3 0.066 4.028 3.960 0.003 0.000 0.191 198 G C 0.192 175.126 174.900 0.056 0.000 1.082 198 G CA 0.629 45.735 45.100 0.009 0.000 0.785 198 G HN 0.771 nan 8.290 nan 0.000 0.484 199 K N -1.061 119.341 120.400 0.004 0.000 2.305 199 K HA 0.175 4.497 4.320 0.003 0.000 0.199 199 K C 1.720 178.365 176.600 0.075 0.000 1.047 199 K CA 1.569 57.886 56.287 0.049 0.000 0.976 199 K CB -0.106 32.379 32.500 -0.024 0.000 0.765 199 K HN 0.307 nan 8.250 nan 0.000 0.474 200 T N -0.565 114.017 114.554 0.047 0.000 3.107 200 T HA 0.185 4.537 4.350 0.003 0.000 0.249 200 T C 0.779 175.511 174.700 0.054 0.000 1.096 200 T CA 0.242 62.369 62.100 0.045 0.000 1.012 200 T CB -0.027 68.855 68.868 0.024 0.000 0.977 200 T HN 0.088 nan 8.240 nan 0.000 0.527 201 K N -0.335 120.104 120.400 0.066 0.000 2.567 201 K HA 0.331 4.653 4.320 0.003 0.000 0.218 201 K C 1.690 178.333 176.600 0.071 0.000 1.440 201 K CA 0.018 56.342 56.287 0.061 0.000 0.995 201 K CB 0.611 33.140 32.500 0.050 0.000 1.186 201 K HN 0.242 nan 8.250 nan 0.000 0.593 202 R N -1.008 119.556 120.500 0.107 0.000 2.306 202 R HA 0.174 4.515 4.340 0.003 0.000 0.183 202 R C 1.441 177.800 176.300 0.099 0.000 0.937 202 R CA 0.293 56.456 56.100 0.104 0.000 1.118 202 R CB 0.147 30.528 30.300 0.135 0.000 1.224 202 R HN -0.109 nan 8.270 nan 0.000 0.597 203 Y N 0.845 121.156 120.300 0.019 0.000 2.220 203 Y HA -0.082 4.470 4.550 0.003 0.000 0.291 203 Y C 1.977 177.890 175.900 0.021 0.000 1.129 203 Y CA 1.315 59.426 58.100 0.019 0.000 1.161 203 Y CB -0.143 38.324 38.460 0.012 0.000 0.997 203 Y HN 0.108 nan 8.280 nan 0.000 0.522 204 L N 0.744 122.066 121.223 0.164 0.000 1.994 204 L HA -0.106 4.235 4.340 0.003 0.000 0.208 204 L C -0.827 176.083 176.870 0.068 0.000 1.071 204 L CA 1.995 56.893 54.840 0.097 0.000 0.745 204 L CB -1.614 40.491 42.059 0.077 0.000 0.892 204 L HN -0.005 nan 8.230 nan 0.000 0.431 205 P HA -0.186 nan 4.420 nan 0.000 0.216 205 P C 1.486 178.805 177.300 0.032 0.000 1.150 205 P CA 2.028 65.155 63.100 0.045 0.000 0.843 205 P CB -0.192 31.531 31.700 0.039 0.000 0.787 206 A N -0.543 122.283 122.820 0.011 0.000 1.858 206 A HA -0.186 4.136 4.320 0.003 0.000 0.216 206 A C 2.185 179.799 177.584 0.050 0.000 1.190 206 A CA 1.570 53.603 52.037 -0.006 0.000 0.617 206 A CB -1.643 17.302 19.000 -0.092 0.000 0.827 206 A HN 0.100 nan 8.150 nan 0.000 0.443 207 I N -0.165 120.449 120.570 0.073 0.000 2.208 207 I HA -0.241 3.931 4.170 0.003 0.000 0.245 207 I C 2.284 178.494 176.117 0.155 0.000 1.097 207 I CA 1.262 62.645 61.300 0.139 0.000 1.363 207 I CB -0.446 37.599 38.000 0.074 0.000 1.051 207 I HN 0.152 nan 8.210 nan 0.000 0.413 208 V N 0.852 120.820 119.914 0.090 0.000 2.427 208 V HA -0.231 3.891 4.120 0.003 0.000 0.248 208 V C 2.571 178.703 176.094 0.063 0.000 1.051 208 V CA 1.717 64.060 62.300 0.072 0.000 1.048 208 V CB -0.777 31.072 31.823 0.044 0.000 0.666 208 V HN 0.376 nan 8.190 nan 0.000 0.456 209 R N -0.254 120.276 120.500 0.050 0.000 2.073 209 R HA -0.148 4.194 4.340 0.003 0.000 0.234 209 R C 2.363 178.671 176.300 0.014 0.000 1.134 209 R CA 1.367 57.483 56.100 0.027 0.000 0.952 209 R CB -0.380 29.930 30.300 0.015 0.000 0.850 209 R HN 0.452 nan 8.270 nan 0.000 0.433 210 E N 0.767 120.987 120.200 0.033 0.000 2.085 210 E HA -0.164 4.188 4.350 0.003 0.000 0.194 210 E C 1.987 178.526 176.600 -0.101 0.000 0.994 210 E CA 1.449 57.822 56.400 -0.045 0.000 0.801 210 E CB -0.218 29.498 29.700 0.026 0.000 0.743 210 E HN 0.339 nan 8.360 nan 0.000 0.453 211 A N 0.955 123.813 122.820 0.065 0.000 1.902 211 A HA -0.145 4.176 4.320 0.003 0.000 0.217 211 A C 2.352 179.941 177.584 0.008 0.000 1.181 211 A CA 1.170 53.252 52.037 0.076 0.000 0.623 211 A CB -0.598 18.498 19.000 0.159 0.000 0.818 211 A HN 0.192 nan 8.150 nan 0.000 0.443 212 I N -1.001 119.575 120.570 0.010 0.000 2.252 212 I HA -0.211 3.961 4.170 0.003 0.000 0.245 212 I C 2.254 178.356 176.117 -0.024 0.000 1.102 212 I CA 1.428 62.728 61.300 -0.000 0.000 1.385 212 I CB -0.189 37.815 38.000 0.007 0.000 1.064 212 I HN 0.125 nan 8.210 nan 0.000 0.414 213 K N 0.663 121.038 120.400 -0.043 0.000 2.280 213 K HA -0.089 4.233 4.320 0.003 0.000 0.202 213 K C 1.779 178.330 176.600 -0.081 0.000 1.047 213 K CA 1.037 57.289 56.287 -0.059 0.000 0.942 213 K CB -0.160 32.297 32.500 -0.071 0.000 0.739 213 K HN 0.201 nan 8.250 nan 0.000 0.457 214 R N -0.900 119.537 120.500 -0.105 0.000 2.334 214 R HA 0.119 4.461 4.340 0.003 0.000 0.216 214 R C 0.430 176.694 176.300 -0.059 0.000 0.905 214 R CA 0.512 56.542 56.100 -0.118 0.000 1.064 214 R CB 0.467 30.640 30.300 -0.212 0.000 1.046 214 R HN 0.290 nan 8.270 nan 0.000 0.508 215 G N 1.825 110.605 108.800 -0.034 0.000 2.225 215 G HA2 -0.283 3.679 3.960 0.003 0.000 0.267 215 G HA3 -0.283 3.679 3.960 0.003 0.000 0.267 215 G C 0.014 174.918 174.900 0.006 0.000 1.024 215 G CA 0.150 45.243 45.100 -0.011 0.000 0.784 215 G HN 0.201 nan 8.290 nan 0.000 0.507 216 L N -0.445 120.789 121.223 0.019 0.000 2.305 216 L HA 0.484 4.826 4.340 0.003 0.000 0.281 216 L C 1.064 177.976 176.870 0.070 0.000 1.085 216 L CA -1.205 53.665 54.840 0.051 0.000 0.813 216 L CB 1.075 43.183 42.059 0.081 0.000 1.157 216 L HN 0.110 nan 8.230 nan 0.000 0.436 217 R N 2.092 122.643 120.500 0.085 0.000 2.343 217 R HA 0.212 4.553 4.340 0.003 0.000 0.326 217 R C -0.855 175.576 176.300 0.218 0.000 1.055 217 R CA 0.190 56.366 56.100 0.128 0.000 0.961 217 R CB 0.182 30.532 30.300 0.083 0.000 0.978 217 R HN 0.555 nan 8.270 nan 0.000 0.443 218 T N 5.123 119.788 114.554 0.184 0.000 2.856 218 T HA 0.492 4.844 4.350 0.003 0.000 0.283 218 T C -1.154 173.484 174.700 -0.103 0.000 1.008 218 T CA -0.643 61.502 62.100 0.074 0.000 0.997 218 T CB 1.414 70.299 68.868 0.028 0.000 0.992 218 T HN 0.383 nan 8.240 nan 0.000 0.454 219 L N 3.299 124.288 121.223 -0.390 0.000 2.365 219 L HA 0.708 5.050 4.340 0.003 0.000 0.273 219 L C -1.491 175.135 176.870 -0.406 0.000 1.000 219 L CA -0.666 53.771 54.840 -0.671 0.000 0.819 219 L CB 1.167 42.386 42.059 -1.400 0.000 1.284 219 L HN 0.646 nan 8.230 nan 0.000 0.418 220 I N 5.980 126.358 120.570 -0.321 0.000 2.418 220 I HA 0.384 4.556 4.170 0.003 0.000 0.287 220 I C -0.951 175.057 176.117 -0.181 0.000 1.008 220 I CA -0.532 60.648 61.300 -0.200 0.000 1.104 220 I CB 1.602 39.527 38.000 -0.124 0.000 1.264 220 I HN 0.396 nan 8.210 nan 0.000 0.438 221 L N 6.009 127.145 121.223 -0.145 0.000 2.287 221 L HA 0.736 5.078 4.340 0.003 0.000 0.287 221 L C 0.128 177.073 176.870 0.125 0.000 1.022 221 L CA -0.549 54.258 54.840 -0.056 0.000 0.814 221 L CB 1.688 43.631 42.059 -0.194 0.000 1.217 221 L HN 0.651 nan 8.230 nan 0.000 0.420 222 A N 5.436 128.356 122.820 0.167 0.000 2.324 222 A HA 0.696 5.018 4.320 0.003 0.000 0.330 222 A C -1.837 175.702 177.584 -0.075 0.000 1.165 222 A CA -1.504 50.586 52.037 0.089 0.000 0.813 222 A CB 1.035 20.054 19.000 0.031 0.000 1.197 222 A HN 0.560 nan 8.150 nan 0.000 0.484 223 P HA -0.022 nan 4.420 nan 0.000 0.219 223 P C 0.528 177.624 177.300 -0.340 0.000 1.150 223 P CA 1.683 64.341 63.100 -0.738 0.000 0.814 223 P CB 0.083 31.353 31.700 -0.717 0.000 0.787 224 T N -4.895 109.531 114.554 -0.214 0.000 2.843 224 T HA 0.432 4.783 4.350 0.003 0.000 0.302 224 T C 0.859 175.541 174.700 -0.030 0.000 1.232 224 T CA -0.905 61.130 62.100 -0.108 0.000 1.009 224 T CB 1.919 70.702 68.868 -0.142 0.000 1.254 224 T HN -0.213 nan 8.240 nan 0.000 0.504 225 R N 0.102 120.613 120.500 0.019 0.000 2.148 225 R HA 0.037 4.379 4.340 0.003 0.000 0.227 225 R C 2.102 178.421 176.300 0.032 0.000 1.103 225 R CA 0.891 57.012 56.100 0.036 0.000 0.983 225 R CB -0.621 29.708 30.300 0.048 0.000 0.874 225 R HN 0.501 nan 8.270 nan 0.000 0.451 226 V N 0.196 120.134 119.914 0.039 0.000 2.307 226 V HA -0.197 3.924 4.120 0.003 0.000 0.245 226 V C 2.191 178.277 176.094 -0.013 0.000 1.045 226 V CA 1.544 63.853 62.300 0.015 0.000 1.024 226 V CB -0.161 31.654 31.823 -0.014 0.000 0.651 226 V HN 0.118 nan 8.190 nan 0.000 0.449 227 V N 0.182 120.073 119.914 -0.038 0.000 2.427 227 V HA -0.189 3.933 4.120 0.003 0.000 0.248 227 V C 2.661 178.755 176.094 0.001 0.000 1.051 227 V CA 1.696 63.971 62.300 -0.042 0.000 1.048 227 V CB -0.973 30.800 31.823 -0.085 0.000 0.666 227 V HN 0.548 nan 8.190 nan 0.000 0.456 228 A N 0.238 123.068 122.820 0.017 0.000 1.908 228 A HA -0.150 4.171 4.320 0.003 0.000 0.218 228 A C 2.398 180.023 177.584 0.069 0.000 1.181 228 A CA 2.114 54.189 52.037 0.063 0.000 0.627 228 A CB -0.730 18.316 19.000 0.077 0.000 0.818 228 A HN 0.572 nan 8.150 nan 0.000 0.445 229 A N -0.623 122.215 122.820 0.031 0.000 2.015 229 A HA -0.114 4.208 4.320 0.003 0.000 0.219 229 A C 1.989 179.574 177.584 0.001 0.000 1.163 229 A CA 1.627 53.662 52.037 -0.003 0.000 0.646 229 A CB -0.429 18.569 19.000 -0.004 0.000 0.806 229 A HN 0.703 nan 8.150 nan 0.000 0.448 230 E N -0.360 119.851 120.200 0.018 0.000 2.072 230 E HA -0.168 4.184 4.350 0.003 0.000 0.191 230 E C 1.973 178.593 176.600 0.033 0.000 0.985 230 E CA 1.256 57.669 56.400 0.022 0.000 0.801 230 E CB -0.193 29.519 29.700 0.019 0.000 0.750 230 E HN 0.676 nan 8.360 nan 0.000 0.452 231 M N 0.460 120.092 119.600 0.053 0.000 2.132 231 M HA -0.132 4.349 4.480 0.003 0.000 0.263 231 M C 2.377 178.746 176.300 0.114 0.000 1.065 231 M CA 1.425 56.776 55.300 0.085 0.000 1.122 231 M CB -0.283 32.379 32.600 0.104 0.000 1.365 231 M HN 0.114 nan 8.290 nan 0.000 0.411 232 E N 0.702 120.964 120.200 0.103 0.000 2.130 232 E HA -0.260 4.092 4.350 0.003 0.000 0.196 232 E C 1.976 178.551 176.600 -0.041 0.000 0.998 232 E CA 1.320 57.707 56.400 -0.021 0.000 0.806 232 E CB 0.044 29.517 29.700 -0.377 0.000 0.738 232 E HN 0.464 nan 8.360 nan 0.000 0.459 233 E N -0.422 119.763 120.200 -0.024 0.000 2.072 233 E HA -0.125 4.226 4.350 0.003 0.000 0.190 233 E C 1.914 178.525 176.600 0.018 0.000 0.982 233 E CA 0.771 57.163 56.400 -0.014 0.000 0.803 233 E CB -0.043 29.651 29.700 -0.010 0.000 0.755 233 E HN 0.312 nan 8.360 nan 0.000 0.453 234 A N 0.542 123.384 122.820 0.036 0.000 2.019 234 A HA -0.112 4.210 4.320 0.003 0.000 0.219 234 A C 1.700 179.318 177.584 0.057 0.000 1.164 234 A CA 0.827 52.891 52.037 0.045 0.000 0.644 234 A CB -0.076 18.954 19.000 0.051 0.000 0.805 234 A HN 0.190 nan 8.150 nan 0.000 0.449 235 L N 0.433 121.704 121.223 0.080 0.000 2.685 235 L HA 0.142 4.484 4.340 0.003 0.000 0.233 235 L C 1.173 178.103 176.870 0.100 0.000 1.173 235 L CA -0.132 54.770 54.840 0.103 0.000 0.961 235 L CB -0.485 41.672 42.059 0.162 0.000 1.217 235 L HN 0.447 nan 8.230 nan 0.000 0.478 236 R N 0.549 121.086 120.500 0.061 0.000 2.678 236 R HA 0.110 4.451 4.340 0.003 0.000 0.264 236 R C 1.007 177.336 176.300 0.048 0.000 0.995 236 R CA 1.292 57.418 56.100 0.043 0.000 1.098 236 R CB -0.218 30.093 30.300 0.019 0.000 0.949 236 R HN 0.351 nan 8.270 nan 0.000 0.422 237 G N 2.687 111.515 108.800 0.047 0.000 2.900 237 G HA2 -0.311 3.651 3.960 0.003 0.000 0.223 237 G HA3 -0.311 3.651 3.960 0.003 0.000 0.223 237 G C 0.405 175.337 174.900 0.054 0.000 1.293 237 G CA 0.262 45.388 45.100 0.042 0.000 0.792 237 G HN 0.567 nan 8.290 nan 0.000 0.527 238 L N 3.367 124.628 121.223 0.062 0.000 2.529 238 L HA 0.271 4.612 4.340 0.003 0.000 0.287 238 L C -1.325 175.589 176.870 0.073 0.000 1.241 238 L CA -0.848 54.028 54.840 0.060 0.000 0.857 238 L CB -0.058 42.038 42.059 0.061 0.000 1.113 238 L HN 0.241 nan 8.230 nan 0.000 0.504 239 P HA 0.334 nan 4.420 nan 0.000 0.277 239 P C -0.795 176.520 177.300 0.025 0.000 1.354 239 P CA 0.228 63.356 63.100 0.046 0.000 0.891 239 P CB 0.407 32.125 31.700 0.030 0.000 1.058 240 I N 3.455 124.046 120.570 0.035 0.000 2.656 240 I HA 0.350 4.522 4.170 0.003 0.000 0.292 240 I C 0.328 176.351 176.117 -0.157 0.000 1.144 240 I CA -1.064 60.165 61.300 -0.117 0.000 1.038 240 I CB 3.005 40.848 38.000 -0.262 0.000 1.244 240 I HN 0.044 nan 8.210 nan 0.000 0.420 241 R N 5.154 125.528 120.500 -0.210 0.000 2.202 241 R HA 0.503 4.845 4.340 0.003 0.000 0.334 241 R C -1.332 174.828 176.300 -0.234 0.000 1.036 241 R CA -0.386 55.654 56.100 -0.101 0.000 0.878 241 R CB 0.678 30.960 30.300 -0.029 0.000 1.067 241 R HN 0.388 nan 8.270 nan 0.000 0.457 242 Y N 0.461 120.778 120.300 0.029 0.000 2.565 242 Y HA 0.252 4.803 4.550 0.003 0.000 0.325 242 Y C 0.865 176.783 175.900 0.030 0.000 1.221 242 Y CA -0.823 57.292 58.100 0.026 0.000 1.316 242 Y CB 0.874 39.347 38.460 0.021 0.000 1.404 242 Y HN 0.312 nan 8.280 nan 0.000 0.527 253 G N 1.661 110.478 108.800 0.028 0.000 2.394 253 G HA2 0.331 4.292 3.960 0.003 0.000 0.256 253 G HA3 0.331 4.292 3.960 0.003 0.000 0.256 253 G C -0.121 174.792 174.900 0.021 0.000 1.504 253 G CA -0.057 45.056 45.100 0.022 0.000 1.051 253 G HN 0.816 nan 8.290 nan 0.000 0.550 254 R N 0.258 120.768 120.500 0.017 0.000 3.050 254 R HA 0.388 4.730 4.340 0.003 0.000 0.275 254 R C -1.086 175.223 176.300 0.015 0.000 1.373 254 R CA -0.484 55.624 56.100 0.014 0.000 1.612 254 R CB 0.589 30.894 30.300 0.009 0.000 1.218 254 R HN 0.231 nan 8.270 nan 0.000 0.621 255 E N 1.235 121.446 120.200 0.018 0.000 2.398 255 E HA 0.018 4.370 4.350 0.003 0.000 0.263 255 E C 0.399 177.010 176.600 0.018 0.000 1.046 255 E CA -0.086 56.324 56.400 0.016 0.000 0.908 255 E CB 1.150 30.857 29.700 0.010 0.000 0.963 255 E HN 0.505 nan 8.360 nan 0.000 0.431 256 I N 2.138 122.720 120.570 0.020 0.000 3.861 256 I HA 0.107 4.279 4.170 0.003 0.000 0.329 256 I C -0.575 175.574 176.117 0.054 0.000 1.321 256 I CA 0.018 61.339 61.300 0.034 0.000 1.126 256 I CB 0.580 38.597 38.000 0.029 0.000 1.018 256 I HN 0.192 nan 8.210 nan 0.000 0.407 257 V N 0.716 120.645 119.914 0.025 0.000 2.525 257 V HA 0.469 4.591 4.120 0.003 0.000 0.299 257 V C -1.328 174.731 176.094 -0.058 0.000 1.034 257 V CA -0.602 61.698 62.300 0.000 0.000 0.863 257 V CB 1.838 33.642 31.823 -0.032 0.000 0.999 257 V HN -0.001 nan 8.190 nan 0.000 0.423 258 D N 5.253 125.628 120.400 -0.041 0.000 2.217 258 D HA 0.601 5.242 4.640 0.003 0.000 0.248 258 D C -0.695 175.479 176.300 -0.209 0.000 1.008 258 D CA -0.045 53.898 54.000 -0.094 0.000 0.914 258 D CB 2.628 43.458 40.800 0.049 0.000 1.182 258 D HN 0.627 nan 8.370 nan 0.000 0.451 259 L N 1.979 123.062 121.223 -0.233 0.000 2.476 259 L HA 0.472 4.814 4.340 0.003 0.000 0.269 259 L C -1.024 175.801 176.870 -0.076 0.000 0.965 259 L CA -0.314 54.404 54.840 -0.202 0.000 0.845 259 L CB 0.990 42.864 42.059 -0.307 0.000 1.259 259 L HN 0.496 nan 8.230 nan 0.000 0.403 260 M N 2.481 122.059 119.600 -0.037 0.000 3.213 260 M HA 0.576 5.057 4.480 0.003 0.000 0.278 260 M C -1.356 174.980 176.300 0.060 0.000 1.332 260 M CA -0.773 54.548 55.300 0.035 0.000 0.810 260 M CB 1.777 34.410 32.600 0.056 0.000 1.676 260 M HN 0.396 nan 8.290 nan 0.000 0.463 261 C N 1.031 120.386 119.300 0.091 0.000 2.443 261 C HA 0.367 4.829 4.460 0.003 0.000 0.369 261 C C 1.742 176.858 174.990 0.210 0.000 1.241 261 C CA -0.128 58.964 59.018 0.123 0.000 2.413 261 C CB 0.092 27.876 27.740 0.072 0.000 2.451 261 C HN 0.930 nan 8.230 nan 0.000 0.595 262 H N 1.291 120.384 119.070 0.038 0.000 2.255 262 H HA -0.187 4.370 4.556 0.003 0.000 0.290 262 H C 2.209 177.566 175.328 0.048 0.000 1.087 262 H CA 2.552 58.627 56.048 0.045 0.000 1.213 262 H CB -0.875 28.897 29.762 0.016 0.000 1.349 262 H HN 0.772 nan 8.280 nan 0.000 0.487 263 A N -0.115 122.789 122.820 0.140 0.000 1.933 263 A HA -0.191 4.130 4.320 0.003 0.000 0.218 263 A C 2.545 180.140 177.584 0.018 0.000 1.175 263 A CA 2.162 54.212 52.037 0.021 0.000 0.628 263 A CB -0.954 18.026 19.000 -0.033 0.000 0.814 263 A HN 0.520 nan 8.150 nan 0.000 0.444 264 T N -0.536 114.057 114.554 0.064 0.000 2.652 264 T HA -0.161 4.190 4.350 0.003 0.000 0.267 264 T C 1.623 176.373 174.700 0.084 0.000 1.039 264 T CA 1.627 63.763 62.100 0.059 0.000 1.153 264 T CB -0.451 68.467 68.868 0.082 0.000 0.863 264 T HN 0.466 nan 8.240 nan 0.000 0.428 265 F N 2.356 122.292 119.950 -0.024 0.000 2.043 265 F HA -0.208 4.321 4.527 0.003 0.000 0.297 265 F C 2.786 178.539 175.800 -0.078 0.000 1.121 265 F CA 2.073 60.049 58.000 -0.040 0.000 1.199 265 F CB -1.214 37.760 39.000 -0.044 0.000 0.968 265 F HN 0.243 nan 8.300 nan 0.000 0.478 266 T N -0.912 113.486 114.554 -0.259 0.000 2.929 266 T HA -0.188 4.164 4.350 0.003 0.000 0.271 266 T C 1.940 176.447 174.700 -0.322 0.000 1.085 266 T CA 1.428 63.285 62.100 -0.405 0.000 1.125 266 T CB -0.317 68.417 68.868 -0.223 0.000 0.874 266 T HN 0.214 nan 8.240 nan 0.000 0.494 267 M N 0.861 120.331 119.600 -0.217 0.000 2.229 267 M HA 0.158 4.639 4.480 0.003 0.000 0.264 267 M C 2.412 178.596 176.300 -0.194 0.000 1.063 267 M CA 1.159 56.343 55.300 -0.193 0.000 1.114 267 M CB -0.930 31.588 32.600 -0.136 0.000 1.387 267 M HN 0.387 nan 8.290 nan 0.000 0.420 268 R N -0.257 120.123 120.500 -0.200 0.000 2.148 268 R HA 0.008 4.349 4.340 0.003 0.000 0.223 268 R C 2.165 178.309 176.300 -0.261 0.000 1.088 268 R CA 0.771 56.767 56.100 -0.174 0.000 0.985 268 R CB -0.256 29.989 30.300 -0.092 0.000 0.880 268 R HN 0.343 nan 8.270 nan 0.000 0.451 269 L N 0.083 121.046 121.223 -0.432 0.000 2.141 269 L HA -0.145 4.197 4.340 0.003 0.000 0.209 269 L C 1.689 178.390 176.870 -0.283 0.000 1.094 269 L CA 0.762 55.313 54.840 -0.482 0.000 0.763 269 L CB -0.163 41.460 42.059 -0.727 0.000 0.908 269 L HN 0.138 nan 8.230 nan 0.000 0.437 270 L N -0.605 120.482 121.223 -0.225 0.000 2.552 270 L HA 0.014 4.355 4.340 0.003 0.000 0.227 270 L C 1.493 178.307 176.870 -0.093 0.000 1.146 270 L CA 0.458 55.218 54.840 -0.133 0.000 0.858 270 L CB -0.408 41.570 42.059 -0.136 0.000 0.969 270 L HN 0.235 nan 8.230 nan 0.000 0.451 271 S N -2.036 113.599 115.700 -0.108 0.000 2.693 271 S HA 0.387 4.859 4.470 0.003 0.000 0.276 271 S C -1.566 173.001 174.600 -0.056 0.000 1.192 271 S CA -1.026 57.131 58.200 -0.073 0.000 0.994 271 S CB 0.826 63.981 63.200 -0.074 0.000 1.012 271 S HN -0.120 nan 8.310 nan 0.000 0.550 272 P HA 0.149 nan 4.420 nan 0.000 0.219 272 P C -0.163 177.122 177.300 -0.025 0.000 1.150 272 P CA 0.470 63.555 63.100 -0.025 0.000 0.814 272 P CB -0.160 31.530 31.700 -0.017 0.000 0.787 273 I N 1.360 121.913 120.570 -0.029 0.000 2.587 273 I HA -0.027 4.145 4.170 0.003 0.000 0.284 273 I C 1.325 177.424 176.117 -0.028 0.000 1.134 273 I CA -0.110 61.175 61.300 -0.023 0.000 1.410 273 I CB -0.161 37.827 38.000 -0.020 0.000 1.392 273 I HN -0.002 nan 8.210 nan 0.000 0.545 274 R N 6.514 127.003 120.500 -0.019 0.000 2.774 274 R HA 0.556 4.898 4.340 0.003 0.000 0.269 274 R C -0.514 175.782 176.300 -0.006 0.000 1.068 274 R CA -0.779 55.312 56.100 -0.014 0.000 1.180 274 R CB 0.312 30.610 30.300 -0.003 0.000 1.077 274 R HN 0.402 nan 8.270 nan 0.000 0.513 275 V N -2.289 117.633 119.914 0.014 0.000 2.850 275 V HA 0.530 4.652 4.120 0.003 0.000 0.315 275 V C -2.304 173.767 176.094 -0.039 0.000 1.064 275 V CA -2.973 59.358 62.300 0.052 0.000 0.979 275 V CB 1.021 32.971 31.823 0.212 0.000 1.039 275 V HN 0.714 nan 8.190 nan 0.000 0.452 276 P HA 0.073 nan 4.420 nan 0.000 0.269 276 P C -0.469 176.597 177.300 -0.390 0.000 1.211 276 P CA 0.225 63.066 63.100 -0.432 0.000 0.781 276 P CB 0.119 31.336 31.700 -0.804 0.000 0.877 277 N N 1.234 119.794 118.700 -0.233 0.000 3.245 277 N HA 0.037 4.779 4.740 0.003 0.000 0.296 277 N C -0.911 174.570 175.510 -0.048 0.000 1.254 277 N CA -0.173 52.833 53.050 -0.073 0.000 1.190 277 N CB -1.092 37.377 38.487 -0.030 0.000 1.460 277 N HN 0.277 nan 8.380 nan 0.000 0.538 278 Y N 0.822 121.165 120.300 0.072 0.000 2.721 278 Y HA -0.054 4.498 4.550 0.003 0.000 0.329 278 Y C 1.609 177.526 175.900 0.028 0.000 1.211 278 Y CA -0.147 57.977 58.100 0.041 0.000 1.512 278 Y CB 0.437 38.916 38.460 0.031 0.000 1.249 278 Y HN 0.442 nan 8.280 nan 0.000 0.549 279 N N 2.041 120.850 118.700 0.181 0.000 2.333 279 N HA -0.017 4.725 4.740 0.003 0.000 0.178 279 N C -0.395 175.170 175.510 0.091 0.000 1.018 279 N CA 0.581 53.695 53.050 0.108 0.000 0.882 279 N CB 0.310 38.848 38.487 0.085 0.000 0.984 279 N HN 0.388 nan 8.380 nan 0.000 0.434 280 L N 1.182 122.463 121.223 0.096 0.000 2.376 280 L HA 0.528 4.870 4.340 0.003 0.000 0.275 280 L C -1.342 175.506 176.870 -0.036 0.000 0.987 280 L CA -0.460 54.402 54.840 0.037 0.000 0.828 280 L CB 1.525 43.628 42.059 0.072 0.000 1.249 280 L HN -0.107 nan 8.230 nan 0.000 0.409 281 I N 6.171 126.690 120.570 -0.083 0.000 2.436 281 I HA 0.465 4.637 4.170 0.003 0.000 0.289 281 I C -0.703 175.337 176.117 -0.129 0.000 1.010 281 I CA -0.503 60.698 61.300 -0.165 0.000 1.098 281 I CB 1.909 39.817 38.000 -0.153 0.000 1.266 281 I HN 0.494 nan 8.210 nan 0.000 0.434 282 I N 6.498 126.979 120.570 -0.148 0.000 2.406 282 I HA 0.436 4.608 4.170 0.003 0.000 0.290 282 I C -0.455 175.617 176.117 -0.074 0.000 0.999 282 I CA -0.446 60.805 61.300 -0.081 0.000 1.124 282 I CB 1.932 39.888 38.000 -0.073 0.000 1.289 282 I HN 0.514 nan 8.210 nan 0.000 0.441 283 M N 6.016 125.618 119.600 0.004 0.000 2.085 283 M HA 0.345 4.826 4.480 0.003 0.000 0.309 283 M C -1.314 174.982 176.300 -0.006 0.000 0.947 283 M CA -0.563 54.695 55.300 -0.071 0.000 0.918 283 M CB 1.283 33.743 32.600 -0.232 0.000 1.504 283 M HN 0.481 nan 8.290 nan 0.000 0.420 284 D N 3.948 124.373 120.400 0.040 0.000 2.255 284 D HA 0.132 4.774 4.640 0.003 0.000 0.249 284 D C -0.380 175.962 176.300 0.070 0.000 1.078 284 D CA 0.877 54.908 54.000 0.053 0.000 0.896 284 D CB 0.834 41.658 40.800 0.040 0.000 1.194 284 D HN 0.646 nan 8.370 nan 0.000 0.429 285 E N 1.754 121.980 120.200 0.043 0.000 2.287 285 E HA -0.206 4.146 4.350 0.003 0.000 0.229 285 E C 0.173 176.730 176.600 -0.072 0.000 1.194 285 E CA 0.750 57.150 56.400 -0.000 0.000 0.704 285 E CB -1.896 27.707 29.700 -0.161 0.000 1.216 285 E HN 0.536 nan 8.360 nan 0.000 0.381 286 A N 0.832 123.650 122.820 -0.003 0.000 2.264 286 A HA -0.155 4.166 4.320 0.003 0.000 0.207 286 A C 1.631 179.176 177.584 -0.064 0.000 1.196 286 A CA 1.299 53.248 52.037 -0.147 0.000 0.778 286 A CB -0.678 18.147 19.000 -0.292 0.000 0.779 286 A HN 0.584 nan 8.150 nan 0.000 0.483 287 H N -3.366 115.719 119.070 0.026 0.000 2.563 287 H HA 0.108 4.665 4.556 0.003 0.000 0.264 287 H C 0.323 175.740 175.328 0.149 0.000 0.957 287 H CA -0.488 55.602 56.048 0.071 0.000 1.173 287 H CB -0.610 29.180 29.762 0.048 0.000 1.420 287 H HN 0.270 nan 8.280 nan 0.000 0.551 288 F N 4.898 124.588 119.950 -0.433 0.000 2.580 288 F HA -0.065 4.464 4.527 0.003 0.000 0.398 288 F C 1.083 176.781 175.800 -0.170 0.000 1.023 288 F CA 0.705 58.523 58.000 -0.303 0.000 1.188 288 F CB 0.585 39.415 39.000 -0.283 0.000 1.005 288 F HN 0.199 nan 8.300 nan 0.000 0.546 289 T N 0.820 115.396 114.554 0.037 0.000 3.244 289 T HA 0.104 4.456 4.350 0.003 0.000 0.254 289 T C 0.158 174.482 174.700 -0.627 0.000 1.024 289 T CA -0.531 61.414 62.100 -0.258 0.000 0.920 289 T CB -0.634 68.133 68.868 -0.168 0.000 1.042 289 T HN 0.460 nan 8.240 nan 0.000 0.572 290 D N 2.373 122.205 120.400 -0.948 0.000 2.424 290 D HA 0.197 4.838 4.640 0.003 0.000 0.244 290 D C -1.318 174.525 176.300 -0.761 0.000 1.134 290 D CA -1.790 51.543 54.000 -1.112 0.000 0.881 290 D CB 1.299 41.138 40.800 -1.602 0.000 1.191 290 D HN -0.037 nan 8.370 nan 0.000 0.445 291 P HA -0.243 nan 4.420 nan 0.000 0.216 291 P C 0.723 177.855 177.300 -0.280 0.000 1.157 291 P CA 1.801 64.667 63.100 -0.391 0.000 0.880 291 P CB 0.086 31.615 31.700 -0.285 0.000 0.791 292 A N -1.200 121.445 122.820 -0.293 0.000 2.015 292 A HA -0.133 4.188 4.320 0.003 0.000 0.219 292 A C 2.262 179.752 177.584 -0.156 0.000 1.163 292 A CA 1.935 53.853 52.037 -0.199 0.000 0.646 292 A CB -1.281 17.612 19.000 -0.179 0.000 0.806 292 A HN 0.147 nan 8.150 nan 0.000 0.448 293 S N -0.274 115.290 115.700 -0.226 0.000 2.395 293 S HA 0.013 4.484 4.470 0.003 0.000 0.225 293 S C 1.762 176.276 174.600 -0.142 0.000 1.027 293 S CA 1.042 59.162 58.200 -0.133 0.000 0.965 293 S CB -0.378 62.775 63.200 -0.079 0.000 0.812 293 S HN 0.562 nan 8.310 nan 0.000 0.482 294 I N 1.979 122.463 120.570 -0.144 0.000 2.179 294 I HA -0.215 3.957 4.170 0.003 0.000 0.242 294 I C 2.733 178.866 176.117 0.026 0.000 1.088 294 I CA 1.179 62.464 61.300 -0.024 0.000 1.357 294 I CB -0.499 37.501 38.000 -0.001 0.000 1.051 294 I HN 0.265 nan 8.210 nan 0.000 0.409 295 A N 0.737 123.552 122.820 -0.008 0.000 1.902 295 A HA -0.140 4.182 4.320 0.003 0.000 0.217 295 A C 2.515 180.141 177.584 0.070 0.000 1.181 295 A CA 1.809 53.865 52.037 0.031 0.000 0.623 295 A CB -0.777 18.210 19.000 -0.021 0.000 0.818 295 A HN 0.438 nan 8.150 nan 0.000 0.443 296 A N -0.806 122.035 122.820 0.034 0.000 2.015 296 A HA -0.087 4.235 4.320 0.003 0.000 0.219 296 A C 2.211 179.883 177.584 0.147 0.000 1.163 296 A CA 1.466 53.583 52.037 0.134 0.000 0.646 296 A CB -0.395 18.674 19.000 0.114 0.000 0.806 296 A HN 0.526 nan 8.150 nan 0.000 0.448 297 R N -0.859 119.646 120.500 0.008 0.000 2.073 297 R HA -0.064 4.278 4.340 0.003 0.000 0.229 297 R C 2.344 178.769 176.300 0.209 0.000 1.120 297 R CA 1.131 57.209 56.100 -0.036 0.000 0.967 297 R CB -0.501 29.657 30.300 -0.237 0.000 0.862 297 R HN 0.502 nan 8.270 nan 0.000 0.436 298 G N -0.606 108.325 108.800 0.217 0.000 2.422 298 G HA2 -0.318 3.644 3.960 0.003 0.000 0.218 298 G HA3 -0.318 3.644 3.960 0.003 0.000 0.218 298 G C 1.207 176.247 174.900 0.235 0.000 1.146 298 G CA 0.647 45.896 45.100 0.248 0.000 0.769 298 G HN 0.414 nan 8.290 nan 0.000 0.547 299 Y N 0.927 121.305 120.300 0.131 0.000 2.286 299 Y HA 0.159 4.711 4.550 0.003 0.000 0.293 299 Y C 2.473 178.471 175.900 0.163 0.000 1.124 299 Y CA 0.694 58.870 58.100 0.127 0.000 1.178 299 Y CB -0.019 38.500 38.460 0.098 0.000 1.010 299 Y HN 0.159 nan 8.280 nan 0.000 0.536 300 I N -0.957 119.719 120.570 0.176 0.000 2.202 300 I HA -0.318 3.854 4.170 0.003 0.000 0.242 300 I C 2.484 178.589 176.117 -0.019 0.000 1.091 300 I CA 1.368 62.718 61.300 0.083 0.000 1.368 300 I CB -0.565 37.580 38.000 0.242 0.000 1.058 300 I HN 0.124 nan 8.210 nan 0.000 0.410 301 S N 0.406 116.156 115.700 0.084 0.000 2.365 301 S HA -0.243 4.228 4.470 0.003 0.000 0.221 301 S C 2.054 176.648 174.600 -0.010 0.000 1.037 301 S CA 2.301 60.544 58.200 0.072 0.000 1.060 301 S CB -0.543 62.803 63.200 0.244 0.000 0.974 301 S HN 0.443 nan 8.310 nan 0.000 0.427 302 T N 2.357 116.897 114.554 -0.023 0.000 2.714 302 T HA -0.164 4.187 4.350 0.003 0.000 0.268 302 T C 1.921 176.542 174.700 -0.131 0.000 1.036 302 T CA 1.265 63.324 62.100 -0.069 0.000 1.148 302 T CB -0.271 68.554 68.868 -0.072 0.000 0.856 302 T HN 0.199 nan 8.240 nan 0.000 0.462 303 R N 0.763 121.124 120.500 -0.232 0.000 2.092 303 R HA -0.004 4.338 4.340 0.003 0.000 0.231 303 R C 2.737 178.980 176.300 -0.095 0.000 1.119 303 R CA 1.212 57.196 56.100 -0.194 0.000 0.970 303 R CB -1.352 28.800 30.300 -0.246 0.000 0.864 303 R HN 0.575 nan 8.270 nan 0.000 0.440 304 V N -0.968 118.895 119.914 -0.084 0.000 2.407 304 V HA -0.102 4.019 4.120 0.003 0.000 0.245 304 V C 1.782 177.851 176.094 -0.042 0.000 1.041 304 V CA 1.259 63.522 62.300 -0.062 0.000 1.040 304 V CB -0.446 31.327 31.823 -0.084 0.000 0.671 304 V HN 0.125 nan 8.190 nan 0.000 0.455 305 E N 0.746 120.925 120.200 -0.035 0.000 2.038 305 E HA -0.187 4.165 4.350 0.003 0.000 0.195 305 E C 2.229 178.817 176.600 -0.019 0.000 1.000 305 E CA 2.024 58.412 56.400 -0.020 0.000 0.803 305 E CB -0.436 29.259 29.700 -0.009 0.000 0.750 305 E HN 0.546 nan 8.360 nan 0.000 0.448 306 M N -0.292 119.293 119.600 -0.025 0.000 2.521 306 M HA -0.089 4.393 4.480 0.003 0.000 0.260 306 M C 1.125 177.417 176.300 -0.013 0.000 1.068 306 M CA 1.226 56.515 55.300 -0.018 0.000 1.060 306 M CB -0.319 32.267 32.600 -0.024 0.000 1.398 306 M HN 0.405 nan 8.290 nan 0.000 0.473 307 G N 0.502 109.293 108.800 -0.016 0.000 2.160 307 G HA2 -0.219 3.743 3.960 0.003 0.000 0.244 307 G HA3 -0.219 3.743 3.960 0.003 0.000 0.244 307 G C 0.449 175.346 174.900 -0.005 0.000 1.022 307 G CA 0.246 45.340 45.100 -0.010 0.000 0.741 307 G HN 0.547 nan 8.290 nan 0.000 0.508 308 E N -0.753 119.441 120.200 -0.009 0.000 2.476 308 E HA 0.498 4.850 4.350 0.003 0.000 0.199 308 E C 1.074 177.682 176.600 0.013 0.000 1.021 308 E CA 0.985 57.387 56.400 0.003 0.000 0.907 308 E CB 0.752 30.454 29.700 0.003 0.000 0.974 308 E HN 1.240 nan 8.360 nan 0.000 0.489 309 A N 0.302 123.122 122.820 0.000 0.000 2.483 309 A HA 0.689 5.011 4.320 0.003 0.000 0.294 309 A C -1.626 175.947 177.584 -0.019 0.000 1.077 309 A CA -0.163 51.879 52.037 0.008 0.000 0.633 309 A CB 0.743 19.759 19.000 0.027 0.000 1.318 309 A HN 0.035 nan 8.150 nan 0.000 0.455 310 A N -0.550 122.258 122.820 -0.020 0.000 2.337 310 A HA 0.881 5.202 4.320 0.003 0.000 0.329 310 A C 0.193 177.713 177.584 -0.106 0.000 1.146 310 A CA -0.019 51.982 52.037 -0.060 0.000 0.800 310 A CB 1.291 20.268 19.000 -0.037 0.000 1.220 310 A HN 2.305 nan 8.150 nan 0.000 0.472 311 G N 0.125 108.817 108.800 -0.180 0.000 2.524 311 G HA2 0.624 4.586 3.960 0.003 0.000 0.310 311 G HA3 0.624 4.586 3.960 0.003 0.000 0.310 311 G C -1.131 173.582 174.900 -0.311 0.000 1.279 311 G CA -0.493 44.454 45.100 -0.255 0.000 0.974 311 G HN 0.652 nan 8.290 nan 0.000 0.484 312 I N 1.126 121.552 120.570 -0.240 0.000 2.468 312 I HA 0.316 4.488 4.170 0.003 0.000 0.285 312 I C -1.033 175.112 176.117 0.048 0.000 1.039 312 I CA -0.425 60.778 61.300 -0.162 0.000 1.074 312 I CB 2.031 39.963 38.000 -0.114 0.000 1.228 312 I HN 0.336 nan 8.210 nan 0.000 0.436 313 F N 6.540 126.415 119.950 -0.126 0.000 2.361 313 F HA 0.508 5.036 4.527 0.003 0.000 0.364 313 F C 0.186 175.945 175.800 -0.068 0.000 1.117 313 F CA -0.937 56.985 58.000 -0.129 0.000 1.071 313 F CB 1.397 40.281 39.000 -0.195 0.000 1.188 313 F HN 0.209 nan 8.300 nan 0.000 0.464 314 M N 3.777 123.455 119.600 0.129 0.000 2.157 314 M HA 0.437 4.919 4.480 0.003 0.000 0.354 314 M C -0.288 176.062 176.300 0.084 0.000 1.170 314 M CA -0.127 55.217 55.300 0.072 0.000 1.060 314 M CB 1.857 34.480 32.600 0.038 0.000 1.615 314 M HN 0.510 nan 8.290 nan 0.000 0.460 315 T N 0.922 115.523 114.554 0.080 0.000 3.168 315 T HA 0.415 4.766 4.350 0.003 0.000 0.373 315 T C -0.055 174.661 174.700 0.027 0.000 1.681 315 T CA -0.124 62.038 62.100 0.105 0.000 1.135 315 T CB 1.069 70.073 68.868 0.227 0.000 1.477 315 T HN 0.709 nan 8.240 nan 0.000 0.480 316 A N 2.270 125.062 122.820 -0.045 0.000 2.167 316 A HA 0.310 4.632 4.320 0.003 0.000 0.214 316 A C 1.223 178.764 177.584 -0.072 0.000 1.151 316 A CA 1.364 53.364 52.037 -0.062 0.000 0.735 316 A CB -0.258 18.687 19.000 -0.092 0.000 0.802 316 A HN 1.251 nan 8.150 nan 0.000 0.467 317 T N -1.080 113.409 114.554 -0.109 0.000 3.504 317 T HA 0.410 4.761 4.350 0.003 0.000 0.286 317 T C -2.992 171.723 174.700 0.026 0.000 1.530 317 T CA -1.852 60.202 62.100 -0.078 0.000 1.652 317 T CB 0.836 69.601 68.868 -0.172 0.000 0.895 317 T HN 0.122 nan 8.240 nan 0.000 0.674 318 P HA 0.178 nan 4.420 nan 0.000 0.265 318 P C -2.597 174.805 177.300 0.170 0.000 1.187 318 P CA -1.002 62.191 63.100 0.155 0.000 0.766 318 P CB -0.349 31.449 31.700 0.164 0.000 0.820 319 P HA -0.083 nan 4.420 nan 0.000 0.259 319 P C 1.100 178.478 177.300 0.130 0.000 1.155 319 P CA 2.071 65.306 63.100 0.225 0.000 0.759 319 P CB -0.507 31.399 31.700 0.344 0.000 0.753 320 G N 1.710 110.554 108.800 0.074 0.000 2.159 320 G HA2 -0.227 3.734 3.960 0.003 0.000 0.227 320 G HA3 -0.227 3.734 3.960 0.003 0.000 0.227 320 G C 0.473 175.373 174.900 -0.000 0.000 0.986 320 G CA -0.158 44.948 45.100 0.011 0.000 0.651 320 G HN 0.588 nan 8.290 nan 0.000 0.523 321 S N -0.411 115.301 115.700 0.021 0.000 2.560 321 S HA 0.399 4.871 4.470 0.003 0.000 0.284 321 S C 1.619 176.202 174.600 -0.029 0.000 1.327 321 S CA 0.469 58.669 58.200 0.001 0.000 1.055 321 S CB 1.020 64.222 63.200 0.003 0.000 0.868 321 S HN 0.532 nan 8.310 nan 0.000 0.506 322 R N 1.238 121.719 120.500 -0.032 0.000 2.056 322 R HA 0.137 4.478 4.340 0.003 0.000 0.215 322 R C 0.051 176.357 176.300 0.010 0.000 1.205 322 R CA -0.082 55.991 56.100 -0.045 0.000 1.020 322 R CB -0.168 30.109 30.300 -0.039 0.000 0.911 322 R HN 0.503 nan 8.270 nan 0.000 0.451 323 D N 1.622 122.022 120.400 -0.000 0.000 2.472 323 D HA -0.004 4.638 4.640 0.003 0.000 0.248 323 D C -1.810 174.423 176.300 -0.112 0.000 1.174 323 D CA -1.227 52.766 54.000 -0.012 0.000 0.883 323 D CB 1.400 42.202 40.800 0.003 0.000 1.149 323 D HN -0.022 nan 8.370 nan 0.000 0.488 324 P HA 0.089 nan 4.420 nan 0.000 0.235 324 P C -0.128 176.661 177.300 -0.852 0.000 1.177 324 P CA 0.482 63.193 63.100 -0.648 0.000 0.785 324 P CB 0.222 31.330 31.700 -0.987 0.000 0.885 325 F N 0.773 120.634 119.950 -0.147 0.000 2.627 325 F HA 0.341 4.869 4.527 0.003 0.000 0.329 325 F C -1.891 173.847 175.800 -0.104 0.000 1.378 325 F CA -2.388 55.517 58.000 -0.157 0.000 1.134 325 F CB 0.079 39.003 39.000 -0.126 0.000 1.229 325 F HN -0.140 nan 8.300 nan 0.000 0.537 326 P HA 0.027 nan 4.420 nan 0.000 0.271 326 P C -0.257 177.062 177.300 0.033 0.000 1.244 326 P CA -0.157 62.950 63.100 0.010 0.000 0.793 326 P CB 0.913 32.600 31.700 -0.022 0.000 0.984 327 Q N -0.007 119.808 119.800 0.026 0.000 2.540 327 Q HA 0.288 4.630 4.340 0.003 0.000 0.256 327 Q C 0.406 176.486 176.000 0.134 0.000 1.084 327 Q CA 0.391 56.204 55.803 0.017 0.000 0.956 327 Q CB 0.092 28.755 28.738 -0.124 0.000 1.303 327 Q HN 0.647 nan 8.270 nan 0.000 0.509 328 S N -0.835 114.960 115.700 0.157 0.000 2.615 328 S HA 0.301 4.773 4.470 0.003 0.000 0.269 328 S C 0.147 174.870 174.600 0.205 0.000 1.161 328 S CA -0.996 57.330 58.200 0.211 0.000 0.817 328 S CB 1.018 64.274 63.200 0.094 0.000 1.131 328 S HN 0.591 nan 8.310 nan 0.000 0.467 329 N N 1.097 119.899 118.700 0.169 0.000 2.039 329 N HA 0.048 4.790 4.740 0.003 0.000 0.193 329 N C 0.819 176.384 175.510 0.091 0.000 1.044 329 N CA 1.833 54.968 53.050 0.141 0.000 0.847 329 N CB -0.746 37.790 38.487 0.082 0.000 1.030 329 N HN 0.915 nan 8.380 nan 0.000 0.422 330 A N 1.513 124.378 122.820 0.073 0.000 2.311 330 A HA 0.542 4.863 4.320 0.003 0.000 0.334 330 A C -2.403 175.214 177.584 0.055 0.000 1.139 330 A CA -1.504 50.569 52.037 0.059 0.000 0.830 330 A CB 0.912 19.946 19.000 0.057 0.000 1.234 330 A HN -0.015 nan 8.150 nan 0.000 0.483 331 P HA 0.320 nan 4.420 nan 0.000 0.271 331 P C -0.935 176.394 177.300 0.049 0.000 1.218 331 P CA 0.416 63.539 63.100 0.038 0.000 0.780 331 P CB 0.643 32.360 31.700 0.028 0.000 0.901 332 I N 2.675 123.273 120.570 0.047 0.000 2.569 332 I HA 0.329 4.501 4.170 0.003 0.000 0.296 332 I C 0.575 176.726 176.117 0.057 0.000 1.028 332 I CA -0.996 60.344 61.300 0.066 0.000 1.082 332 I CB 2.109 40.155 38.000 0.076 0.000 1.264 332 I HN 0.183 nan 8.210 nan 0.000 0.429 333 M N 6.057 125.700 119.600 0.072 0.000 2.206 333 M HA 0.270 4.751 4.480 0.003 0.000 0.353 333 M C -1.154 175.195 176.300 0.082 0.000 1.242 333 M CA -0.180 55.150 55.300 0.050 0.000 1.179 333 M CB -0.063 32.561 32.600 0.040 0.000 1.374 333 M HN 0.450 nan 8.290 nan 0.000 0.427 334 D N 4.009 124.455 120.400 0.076 0.000 2.264 334 D HA 0.301 4.943 4.640 0.003 0.000 0.250 334 D C -0.532 175.849 176.300 0.135 0.000 1.113 334 D CA 0.275 54.376 54.000 0.169 0.000 0.871 334 D CB 1.424 42.240 40.800 0.027 0.000 1.167 334 D HN 0.581 nan 8.370 nan 0.000 0.447 335 E N 1.254 121.576 120.200 0.204 0.000 2.347 335 E HA 0.139 4.490 4.350 0.003 0.000 0.285 335 E C -1.480 174.897 176.600 -0.371 0.000 0.925 335 E CA -0.568 55.813 56.400 -0.031 0.000 0.779 335 E CB 1.972 31.585 29.700 -0.144 0.000 1.233 335 E HN 0.321 nan 8.360 nan 0.000 0.414 336 E N 3.346 123.154 120.200 -0.653 0.000 2.313 336 E HA 0.422 4.774 4.350 0.003 0.000 0.272 336 E C -0.744 175.490 176.600 -0.611 0.000 1.038 336 E CA -0.209 55.564 56.400 -1.046 0.000 0.863 336 E CB 0.902 30.043 29.700 -0.932 0.000 1.060 336 E HN 0.390 nan 8.360 nan 0.000 0.402 337 R N 1.871 122.021 120.500 -0.583 0.000 2.716 337 R HA 0.146 4.488 4.340 0.003 0.000 0.271 337 R C -1.217 174.879 176.300 -0.340 0.000 1.028 337 R CA -0.837 54.967 56.100 -0.493 0.000 0.883 337 R CB 1.457 31.297 30.300 -0.767 0.000 1.250 337 R HN 0.547 nan 8.270 nan 0.000 0.465 338 E N 2.608 122.680 120.200 -0.212 0.000 2.257 338 E HA 0.170 4.522 4.350 0.003 0.000 0.278 338 E C -0.776 175.830 176.600 0.010 0.000 1.049 338 E CA 0.004 56.363 56.400 -0.068 0.000 0.876 338 E CB 0.584 30.293 29.700 0.016 0.000 1.035 338 E HN 0.316 nan 8.360 nan 0.000 0.419 339 I N 7.308 127.879 120.570 0.001 0.000 2.377 339 I HA 0.285 4.457 4.170 0.003 0.000 0.293 339 I C -1.998 174.109 176.117 -0.017 0.000 0.987 339 I CA -2.478 58.850 61.300 0.046 0.000 1.185 339 I CB 1.765 39.775 38.000 0.017 0.000 1.341 339 I HN 0.393 nan 8.210 nan 0.000 0.455 340 P HA 0.077 nan 4.420 nan 0.000 0.271 340 P C -0.333 177.035 177.300 0.112 0.000 1.220 340 P CA -0.025 62.952 63.100 -0.206 0.000 0.768 340 P CB 1.124 32.429 31.700 -0.658 0.000 0.848 341 E N 2.282 122.548 120.200 0.110 0.000 2.447 341 E HA 0.041 4.393 4.350 0.003 0.000 0.195 341 E C 0.798 177.464 176.600 0.109 0.000 1.028 341 E CA 0.618 57.099 56.400 0.135 0.000 0.876 341 E CB 0.326 30.086 29.700 0.100 0.000 0.885 341 E HN 0.537 nan 8.360 nan 0.000 0.500 342 R N 0.072 120.652 120.500 0.132 0.000 2.869 342 R HA 0.396 4.737 4.340 0.003 0.000 0.263 342 R C 0.185 176.612 176.300 0.212 0.000 1.066 342 R CA -0.736 55.429 56.100 0.109 0.000 0.960 342 R CB -0.055 30.291 30.300 0.076 0.000 1.221 342 R HN -0.056 nan 8.270 nan 0.000 0.474 343 S N -0.117 115.631 115.700 0.080 0.000 2.559 343 S HA 0.217 4.689 4.470 0.003 0.000 0.282 343 S C -0.210 174.495 174.600 0.176 0.000 1.336 343 S CA -0.451 57.733 58.200 -0.027 0.000 1.037 343 S CB -0.067 63.009 63.200 -0.207 0.000 0.853 343 S HN 0.574 nan 8.310 nan 0.000 0.523 344 W N 0.901 122.202 121.300 0.002 0.000 2.950 344 W HA 0.694 5.355 4.660 0.003 0.000 0.340 344 W C -0.007 176.545 176.519 0.054 0.000 1.139 344 W CA -1.079 56.314 57.345 0.080 0.000 1.188 344 W CB 0.786 30.384 29.460 0.230 0.000 1.426 344 W HN 0.448 nan 8.180 nan 0.000 0.531 345 N N 0.707 119.529 118.700 0.203 0.000 2.428 345 N HA 0.020 4.761 4.740 0.003 0.000 0.181 345 N C 0.305 175.906 175.510 0.152 0.000 1.028 345 N CA 0.950 54.050 53.050 0.084 0.000 0.877 345 N CB 0.136 38.660 38.487 0.062 0.000 1.064 345 N HN 0.569 nan 8.380 nan 0.000 0.434 346 S N -1.020 114.806 115.700 0.211 0.000 2.745 346 S HA 0.744 5.215 4.470 0.003 0.000 0.306 346 S C 0.675 175.357 174.600 0.137 0.000 1.137 346 S CA -0.098 58.194 58.200 0.154 0.000 0.900 346 S CB 2.253 65.495 63.200 0.071 0.000 1.176 346 S HN 0.471 nan 8.310 nan 0.000 0.520 347 G N 0.803 109.625 108.800 0.036 0.000 2.578 347 G HA2 -0.194 3.768 3.960 0.003 0.000 0.275 347 G HA3 -0.194 3.768 3.960 0.003 0.000 0.275 347 G C 0.016 174.875 174.900 -0.068 0.000 1.271 347 G CA 0.490 45.537 45.100 -0.089 0.000 0.941 347 G HN 1.842 nan 8.290 nan 0.000 0.564 348 H N -0.816 118.219 119.070 -0.059 0.000 2.690 348 H HA -0.155 4.403 4.556 0.003 0.000 0.309 348 H C 1.659 176.752 175.328 -0.392 0.000 1.138 348 H CA 1.590 57.434 56.048 -0.340 0.000 1.142 348 H CB -1.375 27.853 29.762 -0.889 0.000 1.410 348 H HN 0.709 nan 8.280 nan 0.000 0.409 349 E N 0.111 120.304 120.200 -0.013 0.000 2.268 349 E HA -0.103 4.249 4.350 0.003 0.000 0.195 349 E C 2.067 178.681 176.600 0.025 0.000 0.995 349 E CA 1.166 57.589 56.400 0.039 0.000 0.836 349 E CB -0.165 29.595 29.700 0.101 0.000 0.763 349 E HN 0.758 nan 8.360 nan 0.000 0.491 350 W N -0.198 121.138 121.300 0.061 0.000 2.421 350 W HA -0.086 4.575 4.660 0.003 0.000 0.270 350 W C 1.105 177.675 176.519 0.085 0.000 1.233 350 W CA 0.398 57.776 57.345 0.055 0.000 1.226 350 W CB -0.944 28.505 29.460 -0.017 0.000 1.121 350 W HN -0.094 nan 8.180 nan 0.000 0.579 351 V N 2.632 122.044 119.914 -0.837 0.000 2.239 351 V HA -0.274 3.848 4.120 0.003 0.000 0.242 351 V C 2.823 178.966 176.094 0.081 0.000 1.038 351 V CA 3.484 65.380 62.300 -0.672 0.000 1.002 351 V CB -1.367 29.944 31.823 -0.854 0.000 0.641 351 V HN 0.317 nan 8.190 nan 0.000 0.449 352 T N -3.156 111.482 114.554 0.140 0.000 3.113 352 T HA -0.048 4.304 4.350 0.003 0.000 0.256 352 T C 1.055 175.899 174.700 0.239 0.000 1.131 352 T CA 0.875 63.137 62.100 0.269 0.000 1.074 352 T CB -0.214 68.792 68.868 0.230 0.000 0.944 352 T HN 0.355 nan 8.240 nan 0.000 0.516 353 D N 0.230 120.756 120.400 0.210 0.000 2.349 353 D HA 0.245 4.887 4.640 0.003 0.000 0.214 353 D C -0.199 176.232 176.300 0.218 0.000 1.063 353 D CA -0.381 53.730 54.000 0.185 0.000 0.847 353 D CB -0.170 40.724 40.800 0.156 0.000 0.933 353 D HN 0.419 nan 8.370 nan 0.000 0.513 354 F N 2.293 122.310 119.950 0.112 0.000 2.456 354 F HA 0.082 4.611 4.527 0.003 0.000 0.358 354 F C 1.745 177.576 175.800 0.050 0.000 1.095 354 F CA -0.545 57.505 58.000 0.084 0.000 1.216 354 F CB 0.926 39.976 39.000 0.084 0.000 1.125 354 F HN -0.205 nan 8.300 nan 0.000 0.549 355 K N 3.469 123.501 120.400 -0.614 0.000 2.228 355 K HA 0.212 4.534 4.320 0.003 0.000 0.202 355 K C 0.973 177.269 176.600 -0.507 0.000 1.051 355 K CA 0.800 56.817 56.287 -0.451 0.000 0.960 355 K CB -0.256 32.035 32.500 -0.349 0.000 0.743 355 K HN 0.665 nan 8.250 nan 0.000 0.458 356 G N 1.156 109.397 108.800 -0.930 0.000 2.543 356 G HA2 0.256 4.218 3.960 0.003 0.000 0.267 356 G HA3 0.256 4.218 3.960 0.003 0.000 0.267 356 G C -1.094 173.739 174.900 -0.111 0.000 1.406 356 G CA -0.875 43.974 45.100 -0.418 0.000 1.048 356 G HN 0.090 nan 8.290 nan 0.000 0.548 357 K N -0.122 120.239 120.400 -0.064 0.000 2.130 357 K HA 0.517 4.839 4.320 0.003 0.000 0.268 357 K C -0.788 175.851 176.600 0.066 0.000 0.983 357 K CA -0.155 56.049 56.287 -0.139 0.000 0.893 357 K CB 1.630 33.816 32.500 -0.522 0.000 1.066 357 K HN 0.336 nan 8.250 nan 0.000 0.450 358 T N 1.044 115.596 114.554 -0.003 0.000 2.876 358 T HA 0.323 4.675 4.350 0.003 0.000 0.289 358 T C -0.736 174.026 174.700 0.103 0.000 1.014 358 T CA -0.696 61.373 62.100 -0.052 0.000 0.986 358 T CB 1.745 70.344 68.868 -0.448 0.000 1.021 358 T HN 0.159 nan 8.240 nan 0.000 0.458 359 V N 3.126 123.068 119.914 0.046 0.000 2.357 359 V HA 0.399 4.521 4.120 0.003 0.000 0.284 359 V C -1.008 175.123 176.094 0.061 0.000 1.018 359 V CA -0.913 61.311 62.300 -0.128 0.000 0.841 359 V CB 1.333 32.957 31.823 -0.331 0.000 0.991 359 V HN 0.792 nan 8.190 nan 0.000 0.437 360 W N 6.796 128.035 121.300 -0.101 0.000 2.294 360 W HA 0.553 5.215 4.660 0.003 0.000 0.314 360 W C -1.232 175.250 176.519 -0.062 0.000 1.044 360 W CA -2.012 55.360 57.345 0.046 0.000 1.284 360 W CB 1.301 30.859 29.460 0.162 0.000 1.231 360 W HN 0.421 nan 8.180 nan 0.000 0.419 361 F N 5.300 125.505 119.950 0.425 0.000 2.421 361 F HA 0.282 4.811 4.527 0.003 0.000 0.358 361 F C 0.470 176.471 175.800 0.335 0.000 1.115 361 F CA -0.086 58.089 58.000 0.291 0.000 1.160 361 F CB 0.899 40.016 39.000 0.195 0.000 1.123 361 F HN -0.081 nan 8.300 nan 0.000 0.508 362 V N 6.721 126.837 119.914 0.336 0.000 2.769 362 V HA 0.445 4.566 4.120 0.003 0.000 0.312 362 V C -1.574 174.624 176.094 0.174 0.000 1.058 362 V CA -2.022 60.407 62.300 0.214 0.000 0.952 362 V CB 2.358 34.201 31.823 0.034 0.000 1.019 362 V HN 0.540 nan 8.190 nan 0.000 0.445 363 P HA 0.115 nan 4.420 nan 0.000 0.236 363 P C 0.055 177.395 177.300 0.066 0.000 1.177 363 P CA 0.420 63.581 63.100 0.102 0.000 0.773 363 P CB 0.625 32.377 31.700 0.088 0.000 0.878 364 S N -1.464 114.265 115.700 0.047 0.000 2.588 364 S HA 0.342 4.813 4.470 0.003 0.000 0.269 364 S C 0.880 175.485 174.600 0.008 0.000 1.157 364 S CA -0.599 57.616 58.200 0.025 0.000 0.824 364 S CB 0.860 64.069 63.200 0.016 0.000 1.126 364 S HN -0.167 nan 8.310 nan 0.000 0.464 365 I N 1.417 121.990 120.570 0.006 0.000 2.394 365 I HA -0.124 4.047 4.170 0.003 0.000 0.251 365 I C 2.439 178.545 176.117 -0.018 0.000 1.136 365 I CA 1.224 62.521 61.300 -0.004 0.000 1.425 365 I CB -0.150 37.853 38.000 0.005 0.000 1.079 365 I HN 0.649 nan 8.210 nan 0.000 0.425 366 K N 1.483 121.877 120.400 -0.011 0.000 2.097 366 K HA -0.114 4.207 4.320 0.003 0.000 0.205 366 K C 2.181 178.761 176.600 -0.033 0.000 1.050 366 K CA 1.342 57.619 56.287 -0.017 0.000 0.938 366 K CB -0.054 32.444 32.500 -0.002 0.000 0.718 366 K HN 0.250 nan 8.250 nan 0.000 0.442 367 A N 0.556 123.359 122.820 -0.029 0.000 1.929 367 A HA 0.011 4.332 4.320 0.003 0.000 0.216 367 A C 2.319 179.841 177.584 -0.104 0.000 1.176 367 A CA 1.557 53.567 52.037 -0.045 0.000 0.628 367 A CB -1.048 17.945 19.000 -0.013 0.000 0.816 367 A HN 0.527 nan 8.150 nan 0.000 0.444 368 G N 0.304 109.046 108.800 -0.098 0.000 2.418 368 G HA2 -0.268 3.693 3.960 0.003 0.000 0.217 368 G HA3 -0.268 3.693 3.960 0.003 0.000 0.217 368 G C 1.381 176.185 174.900 -0.160 0.000 1.158 368 G CA 1.078 46.088 45.100 -0.149 0.000 0.771 368 G HN 0.527 nan 8.290 nan 0.000 0.545 369 N N 0.933 119.567 118.700 -0.110 0.000 2.120 369 N HA -0.090 4.652 4.740 0.003 0.000 0.188 369 N C 1.804 177.235 175.510 -0.132 0.000 1.024 369 N CA 1.413 54.400 53.050 -0.105 0.000 0.852 369 N CB -0.495 37.952 38.487 -0.068 0.000 1.003 369 N HN 0.321 nan 8.380 nan 0.000 0.424 370 D N 0.778 121.103 120.400 -0.126 0.000 2.087 370 D HA -0.023 4.619 4.640 0.003 0.000 0.192 370 D C 2.011 178.188 176.300 -0.205 0.000 0.993 370 D CA 0.847 54.767 54.000 -0.134 0.000 0.828 370 D CB -0.203 40.542 40.800 -0.091 0.000 0.968 370 D HN 0.171 nan 8.370 nan 0.000 0.448 371 I N 0.338 120.758 120.570 -0.250 0.000 2.361 371 I HA -0.251 3.921 4.170 0.003 0.000 0.251 371 I C 2.376 178.240 176.117 -0.423 0.000 1.133 371 I CA 0.915 61.990 61.300 -0.376 0.000 1.413 371 I CB -0.249 37.385 38.000 -0.609 0.000 1.073 371 I HN 0.063 nan 8.210 nan 0.000 0.424 372 A N 0.818 123.439 122.820 -0.333 0.000 1.858 372 A HA -0.170 4.151 4.320 0.003 0.000 0.216 372 A C 2.583 180.016 177.584 -0.252 0.000 1.190 372 A CA 1.825 53.697 52.037 -0.275 0.000 0.617 372 A CB -0.926 17.960 19.000 -0.190 0.000 0.827 372 A HN 0.407 nan 8.150 nan 0.000 0.443 373 A N -1.043 121.645 122.820 -0.220 0.000 1.908 373 A HA -0.251 4.070 4.320 0.003 0.000 0.218 373 A C 2.423 179.848 177.584 -0.264 0.000 1.181 373 A CA 1.885 53.803 52.037 -0.199 0.000 0.627 373 A CB -1.469 17.434 19.000 -0.162 0.000 0.818 373 A HN 0.913 nan 8.150 nan 0.000 0.445 374 C N -0.676 118.404 119.300 -0.366 0.000 2.425 374 C HA 0.024 4.485 4.460 0.003 0.000 0.277 374 C C 2.566 177.224 174.990 -0.552 0.000 1.280 374 C CA 1.111 59.806 59.018 -0.538 0.000 1.744 374 C CB -1.552 25.692 27.740 -0.828 0.000 1.989 374 C HN 0.569 nan 8.230 nan 0.000 0.491 375 L N 0.140 121.077 121.223 -0.477 0.000 2.156 375 L HA -0.009 4.332 4.340 0.003 0.000 0.208 375 L C 2.965 179.686 176.870 -0.248 0.000 1.095 375 L CA 1.249 55.851 54.840 -0.397 0.000 0.770 375 L CB -0.566 41.188 42.059 -0.510 0.000 0.914 375 L HN 0.295 nan 8.230 nan 0.000 0.439 376 R N 0.281 120.656 120.500 -0.209 0.000 2.073 376 R HA -0.105 4.237 4.340 0.003 0.000 0.229 376 R C 2.199 178.428 176.300 -0.117 0.000 1.120 376 R CA 1.093 57.117 56.100 -0.126 0.000 0.967 376 R CB -0.143 30.093 30.300 -0.107 0.000 0.862 376 R HN 0.232 nan 8.270 nan 0.000 0.436 377 K N 0.333 120.639 120.400 -0.157 0.000 2.280 377 K HA -0.072 4.249 4.320 0.003 0.000 0.202 377 K C 1.287 177.812 176.600 -0.123 0.000 1.047 377 K CA 0.731 56.936 56.287 -0.137 0.000 0.942 377 K CB -0.029 32.370 32.500 -0.169 0.000 0.739 377 K HN 0.107 nan 8.250 nan 0.000 0.457 378 N N 0.284 118.897 118.700 -0.145 0.000 2.370 378 N HA -0.010 4.732 4.740 0.003 0.000 0.198 378 N C 0.334 175.823 175.510 -0.035 0.000 1.156 378 N CA 0.676 53.670 53.050 -0.094 0.000 0.839 378 N CB 0.812 39.232 38.487 -0.113 0.000 0.989 378 N HN 0.342 nan 8.380 nan 0.000 0.468 379 G N 1.078 109.856 108.800 -0.037 0.000 2.176 379 G HA2 -0.228 3.733 3.960 0.003 0.000 0.252 379 G HA3 -0.228 3.733 3.960 0.003 0.000 0.252 379 G C -0.166 174.752 174.900 0.030 0.000 1.024 379 G CA 0.102 45.201 45.100 -0.002 0.000 0.755 379 G HN 0.140 nan 8.290 nan 0.000 0.507 380 K N 0.038 120.452 120.400 0.023 0.000 2.164 380 K HA 0.437 4.759 4.320 0.003 0.000 0.258 380 K C 0.164 176.820 176.600 0.093 0.000 0.951 380 K CA -0.861 55.483 56.287 0.095 0.000 0.844 380 K CB 1.914 34.472 32.500 0.097 0.000 1.099 380 K HN 0.273 nan 8.250 nan 0.000 0.435 381 K N 2.136 122.632 120.400 0.160 0.000 2.258 381 K HA 0.275 4.596 4.320 0.003 0.000 0.284 381 K C -0.890 175.844 176.600 0.224 0.000 1.051 381 K CA -0.400 55.981 56.287 0.156 0.000 0.923 381 K CB 0.670 33.270 32.500 0.166 0.000 1.046 381 K HN 0.237 nan 8.250 nan 0.000 0.474 382 V N 6.091 126.086 119.914 0.135 0.000 2.656 382 V HA 0.462 4.583 4.120 0.003 0.000 0.307 382 V C -0.317 175.801 176.094 0.041 0.000 1.051 382 V CA -0.898 61.474 62.300 0.120 0.000 0.893 382 V CB 1.857 33.693 31.823 0.022 0.000 0.999 382 V HN 0.701 nan 8.190 nan 0.000 0.426 383 I N 3.558 124.115 120.570 -0.021 0.000 2.389 383 I HA 0.437 4.608 4.170 0.003 0.000 0.288 383 I C -0.285 175.756 176.117 -0.126 0.000 0.999 383 I CA -0.414 60.824 61.300 -0.102 0.000 1.129 383 I CB 1.920 39.789 38.000 -0.218 0.000 1.288 383 I HN 0.627 nan 8.210 nan 0.000 0.444 384 Q N 6.527 126.277 119.800 -0.083 0.000 2.245 384 Q HA 0.711 5.052 4.340 0.003 0.000 0.256 384 Q C -1.209 174.773 176.000 -0.031 0.000 0.942 384 Q CA -0.615 55.147 55.803 -0.068 0.000 0.896 384 Q CB 2.715 31.419 28.738 -0.056 0.000 1.272 384 Q HN 0.511 nan 8.270 nan 0.000 0.442 385 L N 1.300 122.525 121.223 0.002 0.000 2.401 385 L HA 0.691 5.033 4.340 0.003 0.000 0.266 385 L C -0.506 176.431 176.870 0.112 0.000 0.991 385 L CA -0.633 54.266 54.840 0.097 0.000 0.818 385 L CB 2.176 44.358 42.059 0.205 0.000 1.321 385 L HN 0.793 nan 8.230 nan 0.000 0.413 386 S N 0.733 116.523 115.700 0.150 0.000 2.625 386 S HA 0.472 4.944 4.470 0.003 0.000 0.271 386 S C 0.373 175.057 174.600 0.139 0.000 1.161 386 S CA -0.966 57.302 58.200 0.114 0.000 0.820 386 S CB 2.333 65.575 63.200 0.069 0.000 1.137 386 S HN 0.664 nan 8.310 nan 0.000 0.470 387 R N 0.883 121.434 120.500 0.084 0.000 2.136 387 R HA -0.132 4.210 4.340 0.003 0.000 0.242 387 R C 1.642 178.002 176.300 0.100 0.000 1.131 387 R CA 2.208 58.347 56.100 0.065 0.000 0.937 387 R CB -0.450 29.876 30.300 0.042 0.000 0.863 387 R HN 0.706 nan 8.270 nan 0.000 0.435 388 K N -1.354 119.097 120.400 0.085 0.000 2.439 388 K HA -0.062 4.260 4.320 0.003 0.000 0.197 388 K C 1.551 178.209 176.600 0.097 0.000 1.041 388 K CA 1.159 57.495 56.287 0.083 0.000 0.970 388 K CB 0.198 32.737 32.500 0.064 0.000 0.773 388 K HN 0.157 nan 8.250 nan 0.000 0.479 389 T N -0.749 113.876 114.554 0.118 0.000 2.985 389 T HA 0.058 4.409 4.350 0.003 0.000 0.254 389 T C 1.089 175.867 174.700 0.130 0.000 1.021 389 T CA -0.375 61.785 62.100 0.101 0.000 0.957 389 T CB -0.092 68.818 68.868 0.070 0.000 1.047 389 T HN 0.124 nan 8.240 nan 0.000 0.511 390 F N 2.345 122.315 119.950 0.034 0.000 2.120 390 F HA -0.114 4.415 4.527 0.003 0.000 0.300 390 F C 1.804 177.640 175.800 0.060 0.000 1.095 390 F CA 2.127 60.154 58.000 0.046 0.000 1.249 390 F CB -0.203 38.800 39.000 0.006 0.000 0.995 390 F HN 0.218 nan 8.300 nan 0.000 0.480 391 D N -0.915 119.574 120.400 0.148 0.000 2.219 391 D HA -0.142 4.499 4.640 0.003 0.000 0.205 391 D C 2.088 178.382 176.300 -0.009 0.000 0.970 391 D CA 1.483 55.519 54.000 0.060 0.000 0.851 391 D CB -0.060 40.804 40.800 0.108 0.000 0.943 391 D HN 0.348 nan 8.370 nan 0.000 0.488 392 S N -1.614 114.083 115.700 -0.006 0.000 2.523 392 S HA 0.170 4.641 4.470 0.003 0.000 0.217 392 S C 1.459 176.034 174.600 -0.042 0.000 0.996 392 S CA -0.306 57.885 58.200 -0.015 0.000 0.921 392 S CB 0.378 63.582 63.200 0.006 0.000 0.829 392 S HN 0.029 nan 8.310 nan 0.000 0.495 393 E N 0.552 120.711 120.200 -0.069 0.000 2.330 393 E HA 0.171 4.523 4.350 0.003 0.000 0.200 393 E C 1.296 177.802 176.600 -0.157 0.000 0.922 393 E CA 0.212 56.560 56.400 -0.087 0.000 0.935 393 E CB -0.514 29.153 29.700 -0.055 0.000 0.917 393 E HN 0.589 nan 8.360 nan 0.000 0.491 394 Y N 1.821 121.879 120.300 -0.402 0.000 2.181 394 Y HA -0.272 4.279 4.550 0.003 0.000 0.284 394 Y C 2.173 177.902 175.900 -0.284 0.000 1.179 394 Y CA 1.452 59.241 58.100 -0.517 0.000 1.179 394 Y CB -0.273 37.571 38.460 -1.025 0.000 0.973 394 Y HN 0.037 nan 8.280 nan 0.000 0.519 395 I N 0.720 121.111 120.570 -0.299 0.000 2.264 395 I HA -0.290 3.882 4.170 0.003 0.000 0.248 395 I C 1.969 177.943 176.117 -0.238 0.000 1.111 395 I CA 1.548 62.687 61.300 -0.269 0.000 1.382 395 I CB -0.489 37.447 38.000 -0.108 0.000 1.060 395 I HN 0.050 nan 8.210 nan 0.000 0.418 396 K N 0.142 120.434 120.400 -0.180 0.000 2.211 396 K HA -0.127 4.195 4.320 0.003 0.000 0.204 396 K C 2.046 178.597 176.600 -0.082 0.000 1.047 396 K CA 1.727 57.954 56.287 -0.099 0.000 0.935 396 K CB -1.482 30.975 32.500 -0.073 0.000 0.728 396 K HN 0.626 nan 8.250 nan 0.000 0.452 397 T N -1.603 112.818 114.554 -0.222 0.000 3.072 397 T HA -0.002 4.350 4.350 0.003 0.000 0.266 397 T C 1.736 176.491 174.700 0.092 0.000 1.127 397 T CA 0.567 62.581 62.100 -0.142 0.000 1.107 397 T CB 0.025 68.715 68.868 -0.297 0.000 0.910 397 T HN 0.217 nan 8.240 nan 0.000 0.513 398 R N 0.574 121.014 120.500 -0.099 0.000 2.254 398 R HA 0.150 4.492 4.340 0.003 0.000 0.193 398 R C 2.636 178.945 176.300 0.016 0.000 0.929 398 R CA 1.162 57.238 56.100 -0.040 0.000 1.038 398 R CB 0.046 30.260 30.300 -0.143 0.000 1.009 398 R HN 0.623 nan 8.270 nan 0.000 0.512 399 T N -2.285 112.276 114.554 0.011 0.000 3.042 399 T HA 0.122 4.474 4.350 0.003 0.000 0.245 399 T C 0.725 175.457 174.700 0.053 0.000 1.029 399 T CA -0.094 62.018 62.100 0.020 0.000 1.120 399 T CB -0.107 68.760 68.868 -0.003 0.000 0.917 399 T HN 0.033 nan 8.240 nan 0.000 0.467 400 N N 2.221 120.982 118.700 0.102 0.000 2.518 400 N HA 0.207 4.949 4.740 0.003 0.000 0.283 400 N C -1.224 174.396 175.510 0.184 0.000 1.119 400 N CA -0.522 52.608 53.050 0.134 0.000 0.983 400 N CB 0.929 39.512 38.487 0.160 0.000 1.139 400 N HN 0.233 nan 8.380 nan 0.000 0.465 401 D N 3.220 123.665 120.400 0.076 0.000 2.441 401 D HA 0.064 4.706 4.640 0.003 0.000 0.221 401 D C -0.316 175.977 176.300 -0.011 0.000 1.156 401 D CA -0.469 53.496 54.000 -0.059 0.000 0.896 401 D CB 0.431 41.180 40.800 -0.084 0.000 1.028 401 D HN 0.516 nan 8.370 nan 0.000 0.509 402 W N 3.010 124.329 121.300 0.033 0.000 2.367 402 W HA 0.400 5.061 4.660 0.003 0.000 0.369 402 W C 0.005 176.566 176.519 0.070 0.000 1.276 402 W CA -0.737 56.642 57.345 0.057 0.000 1.415 402 W CB 0.182 29.680 29.460 0.063 0.000 1.306 402 W HN 0.165 nan 8.180 nan 0.000 0.669 403 D N -0.204 120.452 120.400 0.427 0.000 2.490 403 D HA 0.122 4.764 4.640 0.003 0.000 0.244 403 D C -0.349 176.245 176.300 0.491 0.000 0.979 403 D CA 1.023 55.214 54.000 0.319 0.000 0.924 403 D CB 0.372 41.431 40.800 0.431 0.000 1.075 403 D HN -0.004 nan 8.370 nan 0.000 0.488 404 F N 0.376 120.674 119.950 0.580 0.000 2.563 404 F HA 0.411 4.940 4.527 0.003 0.000 0.316 404 F C -0.158 175.702 175.800 0.100 0.000 1.076 404 F CA -1.004 57.258 58.000 0.436 0.000 0.921 404 F CB 2.196 41.359 39.000 0.271 0.000 1.209 404 F HN -0.425 nan 8.300 nan 0.000 0.462 405 V N 3.513 123.391 119.914 -0.061 0.000 2.409 405 V HA 0.519 4.641 4.120 0.003 0.000 0.291 405 V C -0.863 175.127 176.094 -0.172 0.000 1.020 405 V CA -0.790 61.240 62.300 -0.451 0.000 0.848 405 V CB 1.841 33.059 31.823 -1.008 0.000 0.990 405 V HN 0.500 nan 8.190 nan 0.000 0.430 406 V N 4.896 124.732 119.914 -0.129 0.000 2.334 406 V HA 0.596 4.718 4.120 0.003 0.000 0.281 406 V C 0.123 176.132 176.094 -0.141 0.000 1.016 406 V CA -0.210 62.029 62.300 -0.102 0.000 0.832 406 V CB 1.593 33.327 31.823 -0.148 0.000 0.999 406 V HN 0.994 nan 8.190 nan 0.000 0.439 407 T N 1.708 116.150 114.554 -0.187 0.000 2.907 407 T HA 0.612 4.964 4.350 0.003 0.000 0.292 407 T C 0.288 174.975 174.700 -0.022 0.000 1.043 407 T CA -0.654 61.363 62.100 -0.139 0.000 1.003 407 T CB 1.997 70.710 68.868 -0.257 0.000 1.084 407 T HN 0.710 nan 8.240 nan 0.000 0.483 408 T N -1.241 113.351 114.554 0.064 0.000 2.865 408 T HA 0.232 4.584 4.350 0.003 0.000 0.302 408 T C 0.954 175.793 174.700 0.232 0.000 1.078 408 T CA -0.184 61.997 62.100 0.135 0.000 0.942 408 T CB 0.075 68.999 68.868 0.094 0.000 1.387 408 T HN 0.645 nan 8.240 nan 0.000 0.557 409 D N 0.166 120.699 120.400 0.222 0.000 2.371 409 D HA -0.076 4.566 4.640 0.003 0.000 0.221 409 D C 1.752 178.138 176.300 0.144 0.000 0.986 409 D CA 0.328 54.477 54.000 0.248 0.000 0.899 409 D CB -0.852 40.043 40.800 0.159 0.000 0.902 409 D HN 0.593 nan 8.370 nan 0.000 0.530 410 I N -0.088 120.502 120.570 0.034 0.000 2.423 410 I HA -0.179 3.992 4.170 0.003 0.000 0.254 410 I C 1.850 177.807 176.117 -0.266 0.000 1.151 410 I CA 0.765 61.950 61.300 -0.192 0.000 1.421 410 I CB -1.293 36.501 38.000 -0.343 0.000 1.079 410 I HN -0.178 nan 8.210 nan 0.000 0.431 411 S N 0.285 116.010 115.700 0.040 0.000 2.595 411 S HA -0.063 4.409 4.470 0.003 0.000 0.235 411 S C 1.623 176.391 174.600 0.281 0.000 0.974 411 S CA 0.582 58.916 58.200 0.224 0.000 0.942 411 S CB -0.584 62.901 63.200 0.476 0.000 0.766 411 S HN 0.588 nan 8.310 nan 0.000 0.536 412 E N 0.126 120.426 120.200 0.166 0.000 2.435 412 E HA 0.106 4.458 4.350 0.003 0.000 0.195 412 E C -0.313 176.314 176.600 0.044 0.000 1.029 412 E CA 0.429 56.890 56.400 0.102 0.000 0.865 412 E CB 0.096 29.828 29.700 0.053 0.000 0.833 412 E HN 0.333 nan 8.360 nan 0.000 0.510 413 M N -0.241 119.257 119.600 -0.170 0.000 2.060 413 M HA 0.264 4.746 4.480 0.003 0.000 0.342 413 M C 0.523 176.649 176.300 -0.290 0.000 1.031 413 M CA -0.048 55.055 55.300 -0.329 0.000 0.981 413 M CB 1.436 33.534 32.600 -0.836 0.000 1.376 413 M HN 0.100 nan 8.290 nan 0.000 0.397 414 G N 1.949 110.670 108.800 -0.133 0.000 2.220 414 G HA2 -0.249 3.713 3.960 0.003 0.000 0.269 414 G HA3 -0.249 3.713 3.960 0.003 0.000 0.269 414 G C 0.391 175.214 174.900 -0.127 0.000 0.977 414 G CA 0.317 45.344 45.100 -0.122 0.000 0.634 414 G HN 0.998 nan 8.290 nan 0.000 0.539 415 A N 0.844 123.587 122.820 -0.128 0.000 2.454 415 A HA 0.559 4.880 4.320 0.003 0.000 0.260 415 A C 0.527 178.006 177.584 -0.176 0.000 1.106 415 A CA 0.407 52.336 52.037 -0.181 0.000 0.780 415 A CB 0.064 19.051 19.000 -0.023 0.000 1.044 415 A HN 0.947 nan 8.150 nan 0.000 0.498 416 N N 1.558 120.104 118.700 -0.257 0.000 2.272 416 N HA 0.768 5.510 4.740 0.003 0.000 0.305 416 N C -1.508 173.789 175.510 -0.355 0.000 1.103 416 N CA -0.369 52.595 53.050 -0.143 0.000 0.791 416 N CB 1.752 40.251 38.487 0.020 0.000 1.356 416 N HN 0.331 nan 8.380 nan 0.000 0.486 417 F N -0.495 119.609 119.950 0.256 0.000 2.664 417 F HA 0.453 4.981 4.527 0.003 0.000 0.329 417 F C 0.363 176.317 175.800 0.255 0.000 1.090 417 F CA -1.057 57.119 58.000 0.292 0.000 0.978 417 F CB 1.651 40.866 39.000 0.358 0.000 1.378 417 F HN 0.338 nan 8.300 nan 0.000 0.495 418 K N 1.369 122.052 120.400 0.472 0.000 2.300 418 K HA 0.785 5.107 4.320 0.003 0.000 0.264 418 K C -1.371 175.360 176.600 0.218 0.000 1.083 418 K CA -0.107 56.326 56.287 0.243 0.000 0.958 418 K CB 0.279 32.847 32.500 0.113 0.000 1.318 418 K HN 0.797 nan 8.250 nan 0.000 0.448 419 A N 3.251 126.218 122.820 0.244 0.000 2.556 419 A HA 0.404 4.725 4.320 0.003 0.000 0.294 419 A C -0.491 177.195 177.584 0.169 0.000 1.091 419 A CA -0.681 51.477 52.037 0.202 0.000 0.704 419 A CB 1.418 20.622 19.000 0.340 0.000 1.300 419 A HN 0.659 nan 8.150 nan 0.000 0.406 420 E N 0.192 120.495 120.200 0.172 0.000 2.389 420 E HA 0.133 4.485 4.350 0.003 0.000 0.199 420 E C 0.573 177.304 176.600 0.219 0.000 0.978 420 E CA 0.487 57.017 56.400 0.217 0.000 0.912 420 E CB 0.538 30.407 29.700 0.281 0.000 0.907 420 E HN 0.458 nan 8.360 nan 0.000 0.494 421 R N 0.336 120.931 120.500 0.158 0.000 2.584 421 R HA 0.406 4.747 4.340 0.003 0.000 0.276 421 R C -1.795 174.526 176.300 0.035 0.000 1.046 421 R CA -0.474 55.635 56.100 0.015 0.000 0.906 421 R CB 1.428 31.525 30.300 -0.339 0.000 1.215 421 R HN -0.082 nan 8.270 nan 0.000 0.449 422 V N 5.875 125.849 119.914 0.100 0.000 2.417 422 V HA 0.478 4.600 4.120 0.003 0.000 0.291 422 V C 0.238 176.352 176.094 0.033 0.000 1.024 422 V CA -0.672 61.732 62.300 0.175 0.000 0.861 422 V CB 1.714 33.778 31.823 0.403 0.000 0.985 422 V HN 0.610 nan 8.190 nan 0.000 0.436 423 I N 4.264 124.806 120.570 -0.047 0.000 2.328 423 I HA 0.375 4.546 4.170 0.003 0.000 0.287 423 I C -0.726 175.304 176.117 -0.144 0.000 1.012 423 I CA -0.118 61.011 61.300 -0.285 0.000 1.195 423 I CB 1.383 38.932 38.000 -0.750 0.000 1.350 423 I HN 0.547 nan 8.210 nan 0.000 0.464 424 D N 9.338 129.663 120.400 -0.126 0.000 2.408 424 D HA 0.267 4.908 4.640 0.003 0.000 0.261 424 D C -1.955 174.365 176.300 0.034 0.000 1.190 424 D CA -2.141 51.889 54.000 0.051 0.000 0.910 424 D CB 1.629 42.496 40.800 0.112 0.000 1.097 424 D HN 0.187 nan 8.370 nan 0.000 0.522 425 P HA -0.013 nan 4.420 nan 0.000 0.269 425 P C -0.235 177.127 177.300 0.103 0.000 1.376 425 P CA -0.049 63.111 63.100 0.100 0.000 0.775 425 P CB -0.204 31.599 31.700 0.171 0.000 1.345 426 R N -0.389 120.172 120.500 0.101 0.000 3.266 426 R HA -0.169 4.172 4.340 0.003 0.000 0.245 426 R C 0.114 176.456 176.300 0.070 0.000 0.941 426 R CA 0.651 56.794 56.100 0.072 0.000 0.638 426 R CB -1.288 29.047 30.300 0.059 0.000 1.019 426 R HN 0.389 nan 8.270 nan 0.000 0.462 427 R N -0.101 120.458 120.500 0.098 0.000 2.740 427 R HA 0.649 4.990 4.340 0.003 0.000 0.282 427 R C -0.061 176.295 176.300 0.094 0.000 0.969 427 R CA -0.242 55.911 56.100 0.088 0.000 0.918 427 R CB 2.080 32.439 30.300 0.098 0.000 1.175 427 R HN 0.410 nan 8.270 nan 0.000 0.464 428 C N -0.136 119.206 119.300 0.070 0.000 3.318 428 C HA 0.685 5.147 4.460 0.003 0.000 0.322 428 C C -0.766 174.248 174.990 0.040 0.000 1.398 428 C CA -1.131 57.927 59.018 0.066 0.000 1.339 428 C CB 1.705 29.482 27.740 0.063 0.000 1.668 428 C HN 0.588 nan 8.230 nan 0.000 0.462 429 M N 2.001 121.617 119.600 0.027 0.000 2.598 429 M HA 0.632 5.114 4.480 0.003 0.000 0.317 429 M C -0.493 175.791 176.300 -0.026 0.000 1.201 429 M CA -0.072 55.227 55.300 -0.002 0.000 0.971 429 M CB 1.535 34.129 32.600 -0.010 0.000 1.657 429 M HN 0.943 nan 8.290 nan 0.000 0.470 430 K N 2.875 123.239 120.400 -0.061 0.000 2.535 430 K HA 0.523 4.845 4.320 0.003 0.000 0.250 430 K C -2.791 173.709 176.600 -0.167 0.000 0.948 430 K CA -1.363 54.856 56.287 -0.114 0.000 0.796 430 K CB 2.465 34.915 32.500 -0.084 0.000 1.216 430 K HN 0.272 nan 8.250 nan 0.000 0.432 431 P HA 0.086 nan 4.420 nan 0.000 0.271 431 P C -0.851 176.290 177.300 -0.264 0.000 1.216 431 P CA -0.373 62.562 63.100 -0.274 0.000 0.771 431 P CB 1.185 32.684 31.700 -0.335 0.000 0.864 432 V N 5.150 124.929 119.914 -0.225 0.000 2.709 432 V HA 0.333 4.455 4.120 0.003 0.000 0.308 432 V C 0.447 176.405 176.094 -0.227 0.000 1.062 432 V CA -0.744 61.446 62.300 -0.185 0.000 0.901 432 V CB 2.250 34.001 31.823 -0.120 0.000 1.003 432 V HN 0.401 nan 8.190 nan 0.000 0.425 433 I N 5.039 125.483 120.570 -0.209 0.000 2.291 433 I HA 0.211 4.382 4.170 0.003 0.000 0.292 433 I C -0.570 175.469 176.117 -0.131 0.000 1.064 433 I CA -0.434 60.718 61.300 -0.246 0.000 1.269 433 I CB 0.998 38.876 38.000 -0.203 0.000 1.418 433 I HN 0.353 nan 8.210 nan 0.000 0.485 434 L N 7.101 128.246 121.223 -0.130 0.000 2.385 434 L HA 0.137 4.479 4.340 0.003 0.000 0.285 434 L C 1.457 178.321 176.870 -0.010 0.000 1.125 434 L CA 0.730 55.536 54.840 -0.057 0.000 0.890 434 L CB 0.515 42.543 42.059 -0.052 0.000 1.251 434 L HN 0.565 nan 8.230 nan 0.000 0.445 435 T N 0.573 115.135 114.554 0.014 0.000 2.746 435 T HA -0.095 4.257 4.350 0.003 0.000 0.267 435 T C 0.461 175.192 174.700 0.052 0.000 1.039 435 T CA 0.797 62.927 62.100 0.050 0.000 1.142 435 T CB -0.189 68.709 68.868 0.051 0.000 0.866 435 T HN 0.511 nan 8.240 nan 0.000 0.444 436 D N 1.366 121.786 120.400 0.034 0.000 2.531 436 D HA 0.358 5.000 4.640 0.003 0.000 0.239 436 D C 1.034 177.358 176.300 0.040 0.000 1.144 436 D CA 1.301 55.322 54.000 0.033 0.000 0.869 436 D CB 0.302 41.115 40.800 0.023 0.000 1.160 436 D HN 0.459 nan 8.370 nan 0.000 0.484 437 G N 3.043 111.869 108.800 0.043 0.000 2.584 437 G HA2 -0.224 3.738 3.960 0.003 0.000 0.229 437 G HA3 -0.224 3.738 3.960 0.003 0.000 0.229 437 G C -0.221 174.719 174.900 0.067 0.000 1.320 437 G CA -0.032 45.096 45.100 0.046 0.000 0.891 437 G HN 0.713 nan 8.290 nan 0.000 0.573 438 E N 0.528 120.772 120.200 0.073 0.000 2.373 438 E HA 0.442 4.793 4.350 0.003 0.000 0.267 438 E C 0.377 177.067 176.600 0.150 0.000 1.032 438 E CA 0.051 56.515 56.400 0.108 0.000 0.889 438 E CB 1.086 30.839 29.700 0.089 0.000 0.984 438 E HN 0.680 nan 8.360 nan 0.000 0.425 439 E N 2.717 123.050 120.200 0.221 0.000 2.414 439 E HA -0.029 4.323 4.350 0.003 0.000 0.263 439 E C -0.370 176.432 176.600 0.337 0.000 1.000 439 E CA -0.012 56.552 56.400 0.273 0.000 0.914 439 E CB 0.500 30.435 29.700 0.392 0.000 0.948 439 E HN 0.627 nan 8.360 nan 0.000 0.444 440 R N 0.857 121.393 120.500 0.061 0.000 2.692 440 R HA 0.471 4.813 4.340 0.003 0.000 0.269 440 R C -1.815 174.180 176.300 -0.508 0.000 1.030 440 R CA -0.956 55.048 56.100 -0.160 0.000 0.882 440 R CB 1.000 31.315 30.300 0.025 0.000 1.250 440 R HN 0.221 nan 8.270 nan 0.000 0.465 441 V N 2.774 122.245 119.914 -0.739 0.000 2.472 441 V HA 0.516 4.637 4.120 0.003 0.000 0.290 441 V C 0.091 175.991 176.094 -0.323 0.000 1.037 441 V CA -0.604 61.326 62.300 -0.617 0.000 0.908 441 V CB 1.441 32.815 31.823 -0.748 0.000 0.985 441 V HN 0.641 nan 8.190 nan 0.000 0.454 442 I N 3.948 124.368 120.570 -0.250 0.000 2.892 442 I HA 0.480 4.651 4.170 0.003 0.000 0.306 442 I C -0.918 175.099 176.117 -0.166 0.000 1.078 442 I CA -0.950 60.252 61.300 -0.163 0.000 1.032 442 I CB 2.403 40.342 38.000 -0.101 0.000 1.229 442 I HN 0.450 nan 8.210 nan 0.000 0.435 443 L N 6.027 127.167 121.223 -0.138 0.000 2.315 443 L HA 0.417 4.759 4.340 0.003 0.000 0.278 443 L C 0.332 177.155 176.870 -0.077 0.000 1.088 443 L CA -0.547 54.221 54.840 -0.122 0.000 0.899 443 L CB 1.016 43.002 42.059 -0.122 0.000 1.277 443 L HN 0.642 nan 8.230 nan 0.000 0.431 444 A N 3.181 125.955 122.820 -0.076 0.000 2.553 444 A HA 0.312 4.634 4.320 0.003 0.000 0.258 444 A C 1.171 178.739 177.584 -0.027 0.000 1.069 444 A CA 0.313 52.322 52.037 -0.047 0.000 0.767 444 A CB -0.279 18.693 19.000 -0.047 0.000 0.997 444 A HN 0.770 nan 8.150 nan 0.000 0.512 445 G N 3.623 112.416 108.800 -0.013 0.000 2.852 445 G HA2 0.257 4.219 3.960 0.003 0.000 0.228 445 G HA3 0.257 4.219 3.960 0.003 0.000 0.228 445 G C -2.189 172.716 174.900 0.008 0.000 1.227 445 G CA -0.484 44.617 45.100 0.001 0.000 0.854 445 G HN 0.665 nan 8.290 nan 0.000 0.573 446 P HA 0.006 nan 4.420 nan 0.000 0.257 446 P C 0.182 177.500 177.300 0.030 0.000 1.144 446 P CA 1.199 64.317 63.100 0.030 0.000 0.761 446 P CB -0.014 31.710 31.700 0.040 0.000 0.734 447 M N 3.232 122.851 119.600 0.032 0.000 2.575 447 M HA 0.672 5.154 4.480 0.003 0.000 0.284 447 M C -2.930 173.393 176.300 0.039 0.000 1.253 447 M CA -2.911 52.408 55.300 0.032 0.000 0.861 447 M CB 2.512 35.126 32.600 0.024 0.000 1.733 447 M HN -0.068 nan 8.290 nan 0.000 0.462 448 P HA 0.057 nan 4.420 nan 0.000 0.265 448 P C -0.026 177.297 177.300 0.038 0.000 1.187 448 P CA -0.181 62.941 63.100 0.036 0.000 0.766 448 P CB 0.522 32.241 31.700 0.032 0.000 0.820 449 V N 0.872 120.803 119.914 0.028 0.000 3.641 449 V HA 0.363 4.484 4.120 0.003 0.000 0.286 449 V C 0.568 176.684 176.094 0.038 0.000 1.027 449 V CA -0.154 62.163 62.300 0.029 0.000 1.032 449 V CB -0.547 31.277 31.823 0.003 0.000 1.238 449 V HN 0.520 nan 8.190 nan 0.000 0.439 450 T N -0.030 114.558 114.554 0.058 0.000 2.874 450 T HA 0.329 4.680 4.350 0.003 0.000 0.281 450 T C 1.140 175.891 174.700 0.086 0.000 0.994 450 T CA 0.191 62.360 62.100 0.116 0.000 1.015 450 T CB 0.513 69.454 68.868 0.122 0.000 1.028 450 T HN 0.810 nan 8.240 nan 0.000 0.523 451 H N 0.545 119.582 119.070 -0.057 0.000 2.353 451 H HA -0.064 4.493 4.556 0.003 0.000 0.300 451 H C 2.343 177.586 175.328 -0.143 0.000 1.090 451 H CA 1.242 57.220 56.048 -0.117 0.000 1.327 451 H CB 0.124 29.823 29.762 -0.105 0.000 1.383 451 H HN 0.410 nan 8.280 nan 0.000 0.508 452 S N 0.145 115.874 115.700 0.048 0.000 2.382 452 S HA -0.170 4.302 4.470 0.003 0.000 0.228 452 S C 2.360 176.907 174.600 -0.087 0.000 1.027 452 S CA 1.203 59.384 58.200 -0.031 0.000 0.991 452 S CB -0.197 63.012 63.200 0.015 0.000 0.823 452 S HN 0.363 nan 8.310 nan 0.000 0.469 453 S N 1.275 116.946 115.700 -0.048 0.000 2.383 453 S HA 0.007 4.479 4.470 0.003 0.000 0.227 453 S C 2.016 176.509 174.600 -0.178 0.000 1.026 453 S CA 1.055 59.205 58.200 -0.082 0.000 0.981 453 S CB -0.373 62.813 63.200 -0.023 0.000 0.818 453 S HN 0.515 nan 8.310 nan 0.000 0.472 454 A N 1.287 123.995 122.820 -0.185 0.000 1.898 454 A HA 0.251 4.573 4.320 0.003 0.000 0.216 454 A C 2.454 179.820 177.584 -0.363 0.000 1.181 454 A CA 1.711 53.597 52.037 -0.252 0.000 0.620 454 A CB -1.321 17.502 19.000 -0.296 0.000 0.819 454 A HN 0.750 nan 8.150 nan 0.000 0.442 455 A N -1.175 121.445 122.820 -0.333 0.000 1.933 455 A HA -0.168 4.154 4.320 0.003 0.000 0.218 455 A C 2.130 179.537 177.584 -0.295 0.000 1.175 455 A CA 1.583 53.418 52.037 -0.337 0.000 0.628 455 A CB -0.398 18.457 19.000 -0.243 0.000 0.814 455 A HN 0.504 nan 8.150 nan 0.000 0.444 456 Q N -0.404 119.237 119.800 -0.266 0.000 2.123 456 Q HA -0.075 4.266 4.340 0.003 0.000 0.199 456 Q C 2.268 178.133 176.000 -0.225 0.000 0.966 456 Q CA 1.088 56.754 55.803 -0.230 0.000 0.845 456 Q CB -0.268 28.336 28.738 -0.222 0.000 0.907 456 Q HN 0.695 nan 8.270 nan 0.000 0.439 457 R N 0.427 120.702 120.500 -0.375 0.000 2.070 457 R HA -0.102 4.239 4.340 0.003 0.000 0.233 457 R C 2.397 178.565 176.300 -0.219 0.000 1.137 457 R CA 1.441 57.189 56.100 -0.587 0.000 0.945 457 R CB -0.377 29.447 30.300 -0.793 0.000 0.845 457 R HN 0.128 nan 8.270 nan 0.000 0.430 458 R N 0.722 120.991 120.500 -0.385 0.000 2.127 458 R HA -0.104 4.237 4.340 0.003 0.000 0.238 458 R C 2.072 178.248 176.300 -0.207 0.000 1.134 458 R CA 1.715 57.477 56.100 -0.563 0.000 0.975 458 R CB -0.500 29.036 30.300 -1.273 0.000 0.865 458 R HN 0.318 nan 8.270 nan 0.000 0.447 459 G N 0.282 108.985 108.800 -0.163 0.000 2.559 459 G HA2 -0.182 3.780 3.960 0.003 0.000 0.216 459 G HA3 -0.182 3.780 3.960 0.003 0.000 0.216 459 G C 1.086 176.019 174.900 0.055 0.000 1.126 459 G CA -0.088 44.976 45.100 -0.060 0.000 0.778 459 G HN 0.183 nan 8.290 nan 0.000 0.543 460 R N -0.023 120.564 120.500 0.146 0.000 2.193 460 R HA 0.021 4.363 4.340 0.003 0.000 0.229 460 R C 1.477 177.928 176.300 0.251 0.000 1.110 460 R CA 0.862 57.135 56.100 0.288 0.000 0.988 460 R CB -1.041 29.540 30.300 0.469 0.000 0.871 460 R HN 0.497 nan 8.270 nan 0.000 0.458 461 V N -5.205 114.818 119.914 0.181 0.000 3.240 461 V HA 0.811 4.933 4.120 0.003 0.000 0.306 461 V C 0.845 177.004 176.094 0.108 0.000 1.227 461 V CA -0.565 61.832 62.300 0.161 0.000 1.047 461 V CB 0.854 32.781 31.823 0.172 0.000 1.203 461 V HN 0.280 nan 8.190 nan 0.000 0.471 462 G N 0.522 109.384 108.800 0.104 0.000 2.338 462 G HA2 -0.251 3.711 3.960 0.003 0.000 0.296 462 G HA3 -0.251 3.711 3.960 0.003 0.000 0.296 462 G C 0.450 175.393 174.900 0.071 0.000 1.040 462 G CA 1.096 46.245 45.100 0.081 0.000 1.004 462 G HN 0.963 nan 8.290 nan 0.000 0.509 463 R N -0.955 119.590 120.500 0.073 0.000 2.369 463 R HA 0.127 4.469 4.340 0.003 0.000 0.210 463 R C 0.760 177.092 176.300 0.054 0.000 0.881 463 R CA -0.030 56.103 56.100 0.056 0.000 1.031 463 R CB 0.304 30.639 30.300 0.057 0.000 1.184 463 R HN 0.272 nan 8.270 nan 0.000 0.581 464 N N 1.728 120.464 118.700 0.061 0.000 2.439 464 N HA 0.131 4.872 4.740 0.003 0.000 0.249 464 N C -2.166 173.374 175.510 0.050 0.000 1.003 464 N CA -2.224 50.858 53.050 0.053 0.000 0.942 464 N CB 1.659 40.178 38.487 0.054 0.000 1.115 464 N HN -0.194 nan 8.380 nan 0.000 0.505 465 P HA -0.078 nan 4.420 nan 0.000 0.225 465 P C 1.048 178.370 177.300 0.037 0.000 1.148 465 P CA 1.415 64.541 63.100 0.043 0.000 0.779 465 P CB 0.320 32.045 31.700 0.043 0.000 0.780 466 K N -0.351 120.070 120.400 0.034 0.000 2.031 466 K HA -0.045 4.277 4.320 0.003 0.000 0.205 466 K C 1.059 177.676 176.600 0.029 0.000 1.049 466 K CA 1.135 57.439 56.287 0.028 0.000 0.939 466 K CB -1.238 31.276 32.500 0.025 0.000 0.717 466 K HN 0.241 nan 8.250 nan 0.000 0.438 467 N N 1.244 119.966 118.700 0.036 0.000 2.444 467 N HA 0.189 4.931 4.740 0.003 0.000 0.271 467 N C -0.579 174.959 175.510 0.046 0.000 1.069 467 N CA -0.090 52.984 53.050 0.039 0.000 0.965 467 N CB 1.605 40.119 38.487 0.046 0.000 1.092 467 N HN 0.481 nan 8.380 nan 0.000 0.476 468 E N 0.451 120.677 120.200 0.044 0.000 2.693 468 E HA 0.180 4.532 4.350 0.003 0.000 0.214 468 E C -0.158 176.474 176.600 0.053 0.000 0.990 468 E CA -0.155 56.272 56.400 0.046 0.000 1.047 468 E CB 0.387 30.108 29.700 0.035 0.000 1.039 468 E HN 0.366 nan 8.360 nan 0.000 0.475 469 N N 1.200 119.939 118.700 0.065 0.000 2.234 469 N HA 0.038 4.779 4.740 0.003 0.000 0.227 469 N C -0.626 174.952 175.510 0.114 0.000 1.151 469 N CA 0.095 53.194 53.050 0.083 0.000 0.865 469 N CB 0.575 39.113 38.487 0.084 0.000 1.066 469 N HN 0.109 nan 8.380 nan 0.000 0.515 470 D N 2.032 122.497 120.400 0.108 0.000 2.443 470 D HA 0.015 4.657 4.640 0.003 0.000 0.239 470 D C 0.766 177.136 176.300 0.117 0.000 1.136 470 D CA 0.669 54.745 54.000 0.127 0.000 0.879 470 D CB 0.781 41.652 40.800 0.118 0.000 1.195 470 D HN 0.284 nan 8.370 nan 0.000 0.443 471 Q N 0.878 120.745 119.800 0.113 0.000 2.397 471 Q HA 0.456 4.798 4.340 0.003 0.000 0.275 471 Q C -1.549 174.536 176.000 0.141 0.000 1.090 471 Q CA -1.154 54.706 55.803 0.094 0.000 0.809 471 Q CB 1.844 30.594 28.738 0.019 0.000 1.362 471 Q HN 0.469 nan 8.270 nan 0.000 0.431 472 Y N 2.325 122.642 120.300 0.029 0.000 2.447 472 Y HA 0.459 5.011 4.550 0.003 0.000 0.325 472 Y C -1.770 174.188 175.900 0.096 0.000 0.976 472 Y CA -1.279 56.857 58.100 0.061 0.000 1.280 472 Y CB 0.819 39.331 38.460 0.088 0.000 1.104 472 Y HN 0.678 nan 8.280 nan 0.000 0.486 473 I N 8.386 128.779 120.570 -0.295 0.000 2.315 473 I HA 0.278 4.449 4.170 0.003 0.000 0.291 473 I C -0.520 175.321 176.117 -0.461 0.000 1.006 473 I CA -0.638 60.448 61.300 -0.356 0.000 1.265 473 I CB 0.109 37.872 38.000 -0.395 0.000 1.387 473 I HN 0.574 nan 8.210 nan 0.000 0.475 474 Y N 4.558 124.516 120.300 -0.570 0.000 2.662 474 Y HA 0.897 5.449 4.550 0.003 0.000 0.335 474 Y C -0.785 174.967 175.900 -0.248 0.000 1.066 474 Y CA -1.543 56.281 58.100 -0.461 0.000 1.116 474 Y CB 1.755 39.930 38.460 -0.474 0.000 1.308 474 Y HN 0.439 nan 8.280 nan 0.000 0.502 475 M N 1.960 121.501 119.600 -0.099 0.000 2.371 475 M HA 0.596 5.077 4.480 0.003 0.000 0.287 475 M C -0.489 175.830 176.300 0.032 0.000 1.149 475 M CA 0.239 55.459 55.300 -0.132 0.000 0.929 475 M CB 2.166 34.705 32.600 -0.103 0.000 1.683 475 M HN 1.454 nan 8.290 nan 0.000 0.470 476 G N 2.665 111.479 108.800 0.023 0.000 2.795 476 G HA2 -0.140 3.822 3.960 0.003 0.000 0.664 476 G HA3 -0.140 3.822 3.960 0.003 0.000 0.664 476 G C -1.400 173.574 174.900 0.123 0.000 1.381 476 G CA -0.462 44.676 45.100 0.063 0.000 0.853 476 G HN 0.882 nan 8.290 nan 0.000 0.545 477 E N 0.002 120.242 120.200 0.067 0.000 2.277 477 E HA 0.639 4.990 4.350 0.003 0.000 0.266 477 E C -2.161 174.413 176.600 -0.044 0.000 0.901 477 E CA -1.885 54.531 56.400 0.025 0.000 0.782 477 E CB 2.058 31.779 29.700 0.036 0.000 1.228 477 E HN 0.315 nan 8.360 nan 0.000 0.424 478 P HA 0.342 nan 4.420 nan 0.000 0.279 478 P C -0.980 176.314 177.300 -0.011 0.000 1.282 478 P CA -0.353 62.624 63.100 -0.206 0.000 0.788 478 P CB 0.663 32.019 31.700 -0.573 0.000 1.139 479 L N -0.096 121.205 121.223 0.130 0.000 2.472 479 L HA 0.320 4.662 4.340 0.003 0.000 0.260 479 L C -0.206 176.773 176.870 0.183 0.000 0.963 479 L CA -0.477 54.474 54.840 0.185 0.000 0.829 479 L CB 2.443 44.559 42.059 0.096 0.000 1.348 479 L HN 0.294 nan 8.230 nan 0.000 0.408 480 E N 2.598 122.860 120.200 0.102 0.000 2.206 480 E HA 0.163 4.515 4.350 0.003 0.000 0.244 480 E C -0.204 176.414 176.600 0.030 0.000 1.055 480 E CA -0.027 56.390 56.400 0.028 0.000 0.970 480 E CB 0.375 30.030 29.700 -0.076 0.000 1.256 480 E HN 0.355 nan 8.360 nan 0.000 0.456 481 N N 2.079 120.814 118.700 0.060 0.000 2.307 481 N HA -0.046 4.695 4.740 0.003 0.000 0.248 481 N C 0.070 175.628 175.510 0.081 0.000 1.322 481 N CA 0.148 53.228 53.050 0.050 0.000 0.861 481 N CB 0.634 39.147 38.487 0.044 0.000 1.303 481 N HN 0.258 nan 8.380 nan 0.000 0.498 482 D N 0.095 120.574 120.400 0.131 0.000 2.407 482 D HA -0.107 4.535 4.640 0.003 0.000 0.234 482 D C 1.301 177.785 176.300 0.307 0.000 1.029 482 D CA 0.434 54.576 54.000 0.236 0.000 0.937 482 D CB 0.161 41.180 40.800 0.366 0.000 0.882 482 D HN 0.151 nan 8.370 nan 0.000 0.531 483 E N 1.312 121.590 120.200 0.129 0.000 2.086 483 E HA -0.198 4.154 4.350 0.003 0.000 0.200 483 E C 1.181 177.871 176.600 0.151 0.000 1.012 483 E CA 1.640 58.074 56.400 0.056 0.000 0.812 483 E CB -0.283 29.413 29.700 -0.007 0.000 0.743 483 E HN 0.731 nan 8.360 nan 0.000 0.453 484 D N -0.217 120.255 120.400 0.120 0.000 2.336 484 D HA -0.040 4.602 4.640 0.003 0.000 0.228 484 D C 0.358 176.702 176.300 0.074 0.000 1.120 484 D CA -0.253 53.803 54.000 0.093 0.000 0.839 484 D CB -0.958 39.864 40.800 0.037 0.000 0.932 484 D HN -0.058 nan 8.370 nan 0.000 0.509 485 C N 0.920 120.303 119.300 0.137 0.000 2.632 485 C HA 0.512 4.973 4.460 0.003 0.000 0.415 485 C C 2.182 177.109 174.990 -0.104 0.000 1.332 485 C CA 0.188 59.179 59.018 -0.044 0.000 1.874 485 C CB -0.284 27.406 27.740 -0.082 0.000 2.596 485 C HN 0.483 nan 8.230 nan 0.000 0.590 486 A N 3.842 126.518 122.820 -0.241 0.000 2.131 486 A HA -0.146 4.175 4.320 0.003 0.000 0.220 486 A C 1.919 179.410 177.584 -0.155 0.000 1.158 486 A CA 1.576 53.495 52.037 -0.197 0.000 0.665 486 A CB -0.674 18.169 19.000 -0.262 0.000 0.795 486 A HN 1.027 nan 8.150 nan 0.000 0.460 487 H N -1.540 117.346 119.070 -0.306 0.000 2.421 487 H HA -0.159 4.399 4.556 0.003 0.000 0.298 487 H C 1.827 176.910 175.328 -0.409 0.000 1.087 487 H CA 1.093 56.878 56.048 -0.439 0.000 1.330 487 H CB -0.490 28.872 29.762 -0.667 0.000 1.388 487 H HN 0.830 nan 8.280 nan 0.000 0.526 488 W N 1.520 122.868 121.300 0.079 0.000 2.355 488 W HA -0.088 4.573 4.660 0.002 0.000 0.309 488 W C 2.654 179.181 176.519 0.013 0.000 1.206 488 W CA 0.496 57.864 57.345 0.040 0.000 1.284 488 W CB -0.091 29.388 29.460 0.031 0.000 1.145 488 W HN 0.044 nan 8.180 nan 0.000 0.502 489 K N 0.487 120.996 120.400 0.181 0.000 2.097 489 K HA -0.159 4.163 4.320 0.003 0.000 0.205 489 K C 1.733 178.268 176.600 -0.110 0.000 1.050 489 K CA 1.521 57.840 56.287 0.054 0.000 0.938 489 K CB -0.254 32.270 32.500 0.040 0.000 0.718 489 K HN 0.250 nan 8.250 nan 0.000 0.442 490 E N 0.412 120.569 120.200 -0.073 0.000 2.110 490 E HA -0.184 4.168 4.350 0.003 0.000 0.193 490 E C 2.010 178.553 176.600 -0.094 0.000 0.988 490 E CA 0.949 57.288 56.400 -0.102 0.000 0.804 490 E CB -0.085 29.604 29.700 -0.019 0.000 0.745 490 E HN 0.301 nan 8.360 nan 0.000 0.458 491 A N 1.894 124.684 122.820 -0.050 0.000 1.883 491 A HA -0.272 4.050 4.320 0.003 0.000 0.217 491 A C 2.084 179.679 177.584 0.017 0.000 1.186 491 A CA 1.831 53.857 52.037 -0.018 0.000 0.624 491 A CB -0.439 18.587 19.000 0.045 0.000 0.822 491 A HN 0.086 nan 8.150 nan 0.000 0.444 492 K N -0.877 119.547 120.400 0.039 0.000 2.057 492 K HA -0.110 4.212 4.320 0.003 0.000 0.207 492 K C 2.083 178.696 176.600 0.023 0.000 1.049 492 K CA 1.651 57.991 56.287 0.088 0.000 0.931 492 K CB -0.266 32.346 32.500 0.187 0.000 0.714 492 K HN 0.515 nan 8.250 nan 0.000 0.440 493 M N 0.661 120.094 119.600 -0.278 0.000 2.149 493 M HA -0.205 4.276 4.480 0.003 0.000 0.261 493 M C 2.027 178.326 176.300 -0.002 0.000 1.064 493 M CA 1.489 56.526 55.300 -0.437 0.000 1.102 493 M CB -0.200 31.944 32.600 -0.759 0.000 1.369 493 M HN 0.186 nan 8.290 nan 0.000 0.408 494 L N -0.489 120.767 121.223 0.055 0.000 2.068 494 L HA -0.151 4.190 4.340 0.003 0.000 0.204 494 L C 2.333 179.249 176.870 0.077 0.000 1.076 494 L CA 0.880 55.781 54.840 0.102 0.000 0.753 494 L CB -0.555 41.498 42.059 -0.009 0.000 0.910 494 L HN 0.284 nan 8.230 nan 0.000 0.439 495 L N -0.085 121.178 121.223 0.066 0.000 2.081 495 L HA -0.268 4.073 4.340 0.003 0.000 0.212 495 L C 1.969 178.897 176.870 0.097 0.000 1.080 495 L CA 1.147 56.037 54.840 0.083 0.000 0.754 495 L CB -0.528 41.594 42.059 0.104 0.000 0.893 495 L HN 0.320 nan 8.230 nan 0.000 0.433 496 D N -0.512 119.959 120.400 0.118 0.000 2.350 496 D HA -0.103 4.539 4.640 0.003 0.000 0.216 496 D C 1.265 177.630 176.300 0.107 0.000 0.968 496 D CA 0.787 54.856 54.000 0.115 0.000 0.894 496 D CB -0.138 40.749 40.800 0.146 0.000 0.909 496 D HN 0.339 nan 8.370 nan 0.000 0.520 497 N N 0.101 118.874 118.700 0.120 0.000 2.238 497 N HA 0.145 4.887 4.740 0.003 0.000 0.222 497 N C -0.106 175.438 175.510 0.057 0.000 1.133 497 N CA -0.000 53.120 53.050 0.118 0.000 0.854 497 N CB 1.564 40.181 38.487 0.216 0.000 1.041 497 N HN 0.191 nan 8.380 nan 0.000 0.510 498 I N 0.744 121.335 120.570 0.035 0.000 2.441 498 I HA 0.232 4.404 4.170 0.003 0.000 0.295 498 I C -0.373 175.759 176.117 0.026 0.000 0.994 498 I CA -0.556 60.733 61.300 -0.019 0.000 1.144 498 I CB 1.635 39.595 38.000 -0.066 0.000 1.314 498 I HN -0.153 nan 8.210 nan 0.000 0.445 499 N N 3.012 121.717 118.700 0.009 0.000 2.284 499 N HA 0.446 5.188 4.740 0.003 0.000 0.300 499 N C -0.815 174.750 175.510 0.093 0.000 1.047 499 N CA -0.696 52.386 53.050 0.053 0.000 0.821 499 N CB 2.175 40.682 38.487 0.033 0.000 1.337 499 N HN 0.592 nan 8.380 nan 0.000 0.482 500 T N -1.671 112.973 114.554 0.150 0.000 2.918 500 T HA 0.308 4.659 4.350 0.003 0.000 0.283 500 T C -1.557 173.210 174.700 0.111 0.000 1.001 500 T CA -1.553 60.667 62.100 0.200 0.000 1.041 500 T CB 1.571 70.552 68.868 0.188 0.000 1.028 500 T HN 0.290 nan 8.240 nan 0.000 0.511 501 P HA -0.094 nan 4.420 nan 0.000 0.223 501 P C 0.889 178.219 177.300 0.049 0.000 1.144 501 P CA 0.928 64.066 63.100 0.062 0.000 0.783 501 P CB 0.208 31.943 31.700 0.058 0.000 0.771 502 E N -0.512 119.721 120.200 0.055 0.000 2.285 502 E HA 0.032 4.383 4.350 0.003 0.000 0.194 502 E C 1.774 178.396 176.600 0.037 0.000 0.997 502 E CA 1.098 57.522 56.400 0.040 0.000 0.845 502 E CB -0.789 28.933 29.700 0.037 0.000 0.782 502 E HN 0.389 nan 8.360 nan 0.000 0.491 503 G N 1.797 110.625 108.800 0.046 0.000 2.159 503 G HA2 -0.248 3.713 3.960 0.003 0.000 0.227 503 G HA3 -0.248 3.713 3.960 0.003 0.000 0.227 503 G C 0.404 175.329 174.900 0.042 0.000 0.986 503 G CA 0.348 45.472 45.100 0.039 0.000 0.651 503 G HN 0.372 nan 8.290 nan 0.000 0.523 504 I N -1.584 119.016 120.570 0.050 0.000 2.676 504 I HA 0.781 4.953 4.170 0.003 0.000 0.309 504 I C 0.436 176.594 176.117 0.068 0.000 0.990 504 I CA -1.668 59.662 61.300 0.049 0.000 1.168 504 I CB 1.481 39.506 38.000 0.041 0.000 1.343 504 I HN -0.060 nan 8.210 nan 0.000 0.482 505 I N 4.266 124.873 120.570 0.062 0.000 2.325 505 I HA 0.325 4.496 4.170 0.003 0.000 0.291 505 I C -2.011 174.158 176.117 0.086 0.000 1.019 505 I CA -1.698 59.648 61.300 0.076 0.000 1.302 505 I CB 1.086 39.123 38.000 0.061 0.000 1.401 505 I HN 0.436 nan 8.210 nan 0.000 0.485 506 P HA 0.081 nan 4.420 nan 0.000 0.269 506 P C -0.889 176.478 177.300 0.112 0.000 1.215 506 P CA -0.244 62.934 63.100 0.131 0.000 0.780 506 P CB 0.601 32.437 31.700 0.226 0.000 0.898 507 S N 1.603 117.364 115.700 0.102 0.000 2.578 507 S HA 0.587 5.058 4.470 0.003 0.000 0.301 507 S C 0.139 174.817 174.600 0.130 0.000 1.091 507 S CA -0.964 57.294 58.200 0.097 0.000 1.032 507 S CB 0.840 64.079 63.200 0.066 0.000 1.064 507 S HN 0.268 nan 8.310 nan 0.000 0.508 508 M N 1.730 121.409 119.600 0.132 0.000 2.228 508 M HA 0.161 4.643 4.480 0.003 0.000 0.303 508 M C 0.010 176.443 176.300 0.221 0.000 1.099 508 M CA 0.039 55.446 55.300 0.178 0.000 1.171 508 M CB 0.129 32.822 32.600 0.156 0.000 1.412 508 M HN 0.797 nan 8.290 nan 0.000 0.447 509 F N 2.146 122.167 119.950 0.118 0.000 2.543 509 F HA -0.046 4.482 4.527 0.003 0.000 0.375 509 F C 1.551 177.403 175.800 0.086 0.000 1.075 509 F CA -0.240 57.842 58.000 0.137 0.000 1.225 509 F CB 0.461 39.582 39.000 0.202 0.000 1.099 509 F HN 0.708 nan 8.300 nan 0.000 0.561 510 E N 6.192 126.184 120.200 -0.347 0.000 2.164 510 E HA -0.270 4.081 4.350 0.003 0.000 0.233 510 E C -0.844 175.509 176.600 -0.411 0.000 1.073 510 E CA 2.725 58.900 56.400 -0.376 0.000 0.941 510 E CB -1.460 28.021 29.700 -0.364 0.000 0.820 510 E HN 0.564 nan 8.360 nan 0.000 0.486 511 P HA -0.108 nan 4.420 nan 0.000 0.223 511 P C 0.297 177.459 177.300 -0.229 0.000 1.144 511 P CA 1.409 64.291 63.100 -0.362 0.000 0.783 511 P CB -0.128 31.366 31.700 -0.342 0.000 0.771 512 E N -1.629 118.465 120.200 -0.177 0.000 2.481 512 E HA 0.117 4.469 4.350 0.003 0.000 0.198 512 E C 1.705 178.209 176.600 -0.160 0.000 1.027 512 E CA -0.149 56.172 56.400 -0.131 0.000 0.900 512 E CB 0.062 29.845 29.700 0.140 0.000 0.993 512 E HN 0.235 nan 8.360 nan 0.000 0.482 513 R N 1.212 121.636 120.500 -0.128 0.000 2.075 513 R HA -0.088 4.254 4.340 0.003 0.000 0.232 513 R C 1.660 177.878 176.300 -0.136 0.000 1.126 513 R CA 1.100 57.145 56.100 -0.091 0.000 0.963 513 R CB -0.077 30.180 30.300 -0.072 0.000 0.858 513 R HN 0.180 nan 8.270 nan 0.000 0.435 514 E N 0.673 120.767 120.200 -0.177 0.000 2.396 514 E HA -0.162 4.189 4.350 0.003 0.000 0.200 514 E C 1.361 177.816 176.600 -0.241 0.000 1.023 514 E CA 0.648 56.940 56.400 -0.179 0.000 0.857 514 E CB 0.105 29.701 29.700 -0.174 0.000 0.775 514 E HN 0.164 nan 8.360 nan 0.000 0.525 515 K N 0.392 120.570 120.400 -0.371 0.000 2.296 515 K HA 0.079 4.400 4.320 0.003 0.000 0.200 515 K C 0.785 177.242 176.600 -0.239 0.000 1.048 515 K CA 0.270 56.232 56.287 -0.542 0.000 0.966 515 K CB 0.337 32.052 32.500 -1.309 0.000 0.754 515 K HN 0.024 nan 8.250 nan 0.000 0.466 516 V N 1.933 121.786 119.914 -0.102 0.000 3.074 516 V HA 0.148 4.270 4.120 0.003 0.000 0.314 516 V C -0.949 175.147 176.094 0.004 0.000 1.117 516 V CA -1.087 61.221 62.300 0.012 0.000 1.014 516 V CB 2.080 33.965 31.823 0.103 0.000 1.057 516 V HN 0.274 nan 8.190 nan 0.000 0.438 517 D N 2.974 123.391 120.400 0.028 0.000 2.346 517 D HA 0.235 4.877 4.640 0.003 0.000 0.249 517 D C -0.028 176.278 176.300 0.010 0.000 1.308 517 D CA 0.117 54.124 54.000 0.012 0.000 0.987 517 D CB 1.339 42.150 40.800 0.018 0.000 1.114 517 D HN 0.749 nan 8.370 nan 0.000 0.529 518 A N 0.410 123.228 122.820 -0.004 0.000 3.257 518 A HA 0.388 4.709 4.320 0.003 0.000 0.308 518 A C 0.250 177.824 177.584 -0.018 0.000 1.175 518 A CA -0.694 51.338 52.037 -0.007 0.000 1.018 518 A CB -0.836 18.157 19.000 -0.012 0.000 1.088 518 A HN 0.448 nan 8.150 nan 0.000 0.567 519 I N 0.726 121.278 120.570 -0.030 0.000 2.886 519 I HA 0.118 4.290 4.170 0.003 0.000 0.311 519 I C -0.480 175.591 176.117 -0.076 0.000 1.287 519 I CA -0.599 60.664 61.300 -0.062 0.000 0.995 519 I CB 0.490 38.431 38.000 -0.098 0.000 1.962 519 I HN 0.255 nan 8.210 nan 0.000 0.586 520 D N 2.908 123.287 120.400 -0.034 0.000 2.434 520 D HA 0.187 4.828 4.640 0.003 0.000 0.252 520 D C 1.180 177.462 176.300 -0.029 0.000 1.185 520 D CA 1.568 55.560 54.000 -0.014 0.000 0.886 520 D CB 1.019 41.825 40.800 0.011 0.000 1.148 520 D HN 0.750 nan 8.370 nan 0.000 0.483 521 G N 3.811 112.592 108.800 -0.032 0.000 2.211 521 G HA2 -0.262 3.700 3.960 0.003 0.000 0.201 521 G HA3 -0.262 3.700 3.960 0.003 0.000 0.201 521 G C 0.941 175.788 174.900 -0.088 0.000 0.997 521 G CA 0.390 45.471 45.100 -0.030 0.000 0.652 521 G HN 0.568 nan 8.290 nan 0.000 0.500 522 E N -0.421 119.654 120.200 -0.209 0.000 2.204 522 E HA -0.055 4.296 4.350 0.003 0.000 0.195 522 E C 1.323 177.651 176.600 -0.454 0.000 0.990 522 E CA 1.005 57.172 56.400 -0.388 0.000 0.821 522 E CB -0.098 29.233 29.700 -0.616 0.000 0.750 522 E HN 0.754 nan 8.360 nan 0.000 0.477 523 Y N -0.351 119.926 120.300 -0.038 0.000 2.555 523 Y HA 0.251 4.802 4.550 0.002 0.000 0.259 523 Y C 0.615 176.550 175.900 0.057 0.000 1.179 523 Y CA -0.653 57.413 58.100 -0.056 0.000 1.230 523 Y CB 0.454 38.704 38.460 -0.351 0.000 1.146 523 Y HN -0.184 nan 8.280 nan 0.000 0.526 524 R N 1.745 122.322 120.500 0.128 0.000 2.537 524 R HA 0.344 4.686 4.340 0.003 0.000 0.280 524 R C -0.984 175.364 176.300 0.081 0.000 1.058 524 R CA 0.179 56.342 56.100 0.105 0.000 1.057 524 R CB 0.334 30.668 30.300 0.057 0.000 0.973 524 R HN 0.249 nan 8.270 nan 0.000 0.438 525 L N 2.898 124.157 121.223 0.061 0.000 2.301 525 L HA 0.574 4.916 4.340 0.003 0.000 0.264 525 L C 0.530 177.406 176.870 0.010 0.000 1.016 525 L CA -1.168 53.672 54.840 -0.000 0.000 0.821 525 L CB 1.727 43.751 42.059 -0.058 0.000 1.346 525 L HN 0.551 nan 8.230 nan 0.000 0.429 526 R N -0.167 120.328 120.500 -0.007 0.000 2.577 526 R HA 0.213 4.555 4.340 0.003 0.000 0.269 526 R C 1.130 177.435 176.300 0.009 0.000 1.084 526 R CA 0.542 56.643 56.100 0.002 0.000 1.163 526 R CB 1.158 31.455 30.300 -0.004 0.000 1.100 526 R HN 0.877 nan 8.270 nan 0.000 0.547 527 G N 1.625 110.432 108.800 0.012 0.000 2.759 527 G HA2 -0.356 3.605 3.960 0.003 0.000 0.224 527 G HA3 -0.356 3.605 3.960 0.003 0.000 0.224 527 G C 0.989 175.897 174.900 0.015 0.000 1.173 527 G CA 1.047 46.155 45.100 0.014 0.000 0.770 527 G HN 0.579 nan 8.290 nan 0.000 0.626 528 E N 0.808 121.014 120.200 0.009 0.000 2.017 528 E HA -0.045 4.307 4.350 0.003 0.000 0.193 528 E C 3.014 179.622 176.600 0.014 0.000 0.997 528 E CA 1.201 57.608 56.400 0.011 0.000 0.804 528 E CB -1.140 28.565 29.700 0.009 0.000 0.757 528 E HN 0.395 nan 8.360 nan 0.000 0.448 529 A N 1.660 124.477 122.820 -0.006 0.000 1.908 529 A HA -0.252 4.069 4.320 0.003 0.000 0.218 529 A C 2.259 179.853 177.584 0.017 0.000 1.181 529 A CA 2.067 54.086 52.037 -0.030 0.000 0.627 529 A CB -0.604 18.341 19.000 -0.092 0.000 0.818 529 A HN 0.200 nan 8.150 nan 0.000 0.445 530 R N -0.025 120.502 120.500 0.045 0.000 2.083 530 R HA -0.184 4.157 4.340 0.003 0.000 0.237 530 R C 2.097 178.475 176.300 0.130 0.000 1.137 530 R CA 2.016 58.194 56.100 0.129 0.000 0.951 530 R CB -0.285 30.072 30.300 0.095 0.000 0.851 530 R HN 0.540 nan 8.270 nan 0.000 0.434 531 K N -0.710 119.726 120.400 0.059 0.000 2.097 531 K HA -0.095 4.227 4.320 0.003 0.000 0.206 531 K C 2.040 178.659 176.600 0.033 0.000 1.049 531 K CA 1.954 58.255 56.287 0.023 0.000 0.933 531 K CB -0.093 32.409 32.500 0.004 0.000 0.717 531 K HN 0.264 nan 8.250 nan 0.000 0.442 532 T N 1.293 115.891 114.554 0.073 0.000 2.777 532 T HA -0.139 4.213 4.350 0.003 0.000 0.266 532 T C 1.406 176.207 174.700 0.169 0.000 1.040 532 T CA 0.951 63.123 62.100 0.119 0.000 1.141 532 T CB -0.307 68.629 68.868 0.114 0.000 0.868 532 T HN 0.146 nan 8.240 nan 0.000 0.444 533 F N 2.387 122.315 119.950 -0.037 0.000 2.043 533 F HA -0.160 4.369 4.527 0.004 0.000 0.297 533 F C 2.295 178.079 175.800 -0.026 0.000 1.121 533 F CA 0.689 58.658 58.000 -0.052 0.000 1.199 533 F CB -1.110 37.861 39.000 -0.049 0.000 0.968 533 F HN -0.061 nan 8.300 nan 0.000 0.478 534 V N 0.731 120.565 119.914 -0.133 0.000 2.287 534 V HA -0.330 3.792 4.120 0.003 0.000 0.248 534 V C 2.288 178.290 176.094 -0.154 0.000 1.053 534 V CA 2.321 64.472 62.300 -0.247 0.000 1.027 534 V CB -0.797 30.928 31.823 -0.163 0.000 0.646 534 V HN 0.252 nan 8.190 nan 0.000 0.447 535 D N -0.004 120.337 120.400 -0.100 0.000 2.104 535 D HA -0.152 4.490 4.640 0.003 0.000 0.194 535 D C 2.121 178.441 176.300 0.033 0.000 0.994 535 D CA 1.227 55.131 54.000 -0.160 0.000 0.830 535 D CB -0.379 40.192 40.800 -0.383 0.000 0.959 535 D HN 0.336 nan 8.370 nan 0.000 0.452 536 L N -0.268 121.078 121.223 0.205 0.000 2.127 536 L HA -0.188 4.154 4.340 0.003 0.000 0.211 536 L C 2.441 179.380 176.870 0.115 0.000 1.089 536 L CA 0.922 55.944 54.840 0.303 0.000 0.757 536 L CB -0.227 41.964 42.059 0.218 0.000 0.899 536 L HN 0.092 nan 8.230 nan 0.000 0.434 537 M N -1.925 117.664 119.600 -0.017 0.000 2.276 537 M HA -0.057 4.425 4.480 0.003 0.000 0.262 537 M C 2.348 178.624 176.300 -0.041 0.000 1.098 537 M CA 1.037 56.291 55.300 -0.077 0.000 1.167 537 M CB -0.199 32.269 32.600 -0.220 0.000 1.337 537 M HN -0.023 nan 8.290 nan 0.000 0.446 538 R N 0.436 120.900 120.500 -0.059 0.000 2.115 538 R HA 0.037 4.378 4.340 0.003 0.000 0.226 538 R C 2.035 178.346 176.300 0.018 0.000 1.100 538 R CA 1.383 57.462 56.100 -0.035 0.000 0.980 538 R CB -0.296 29.965 30.300 -0.066 0.000 0.875 538 R HN 0.390 nan 8.270 nan 0.000 0.445 539 R N -1.948 118.583 120.500 0.053 0.000 2.167 539 R HA 0.149 4.491 4.340 0.003 0.000 0.201 539 R C 2.060 178.535 176.300 0.291 0.000 1.024 539 R CA 0.815 56.995 56.100 0.132 0.000 1.053 539 R CB -0.090 30.236 30.300 0.043 0.000 0.987 539 R HN 0.191 nan 8.270 nan 0.000 0.493 540 G N 0.432 109.456 108.800 0.373 0.000 2.623 540 G HA2 -0.119 3.842 3.960 0.003 0.000 0.214 540 G HA3 -0.119 3.842 3.960 0.003 0.000 0.214 540 G C -0.076 174.900 174.900 0.125 0.000 1.138 540 G CA 0.292 45.611 45.100 0.365 0.000 0.794 540 G HN 0.236 nan 8.290 nan 0.000 0.535 541 D N -0.796 119.657 120.400 0.088 0.000 3.041 541 D HA -0.142 4.500 4.640 0.003 0.000 0.220 541 D C 0.354 176.659 176.300 0.009 0.000 1.157 541 D CA 0.585 54.614 54.000 0.047 0.000 0.876 541 D CB -1.636 39.214 40.800 0.082 0.000 1.107 541 D HN 0.329 nan 8.370 nan 0.000 0.422 542 L N 0.087 121.292 121.223 -0.030 0.000 2.350 542 L HA 0.393 4.735 4.340 0.003 0.000 0.275 542 L C -1.709 175.155 176.870 -0.010 0.000 1.099 542 L CA -1.717 53.103 54.840 -0.034 0.000 0.808 542 L CB 0.293 42.308 42.059 -0.073 0.000 1.149 542 L HN -0.339 nan 8.230 nan 0.000 0.442 543 P HA -0.028 nan 4.420 nan 0.000 0.269 543 P C 0.962 178.301 177.300 0.064 0.000 1.217 543 P CA -0.319 62.800 63.100 0.031 0.000 0.783 543 P CB 0.616 32.352 31.700 0.059 0.000 0.898 544 V N 0.377 120.330 119.914 0.065 0.000 2.252 544 V HA -0.250 3.871 4.120 0.003 0.000 0.249 544 V C 1.909 178.127 176.094 0.207 0.000 1.056 544 V CA 2.062 64.439 62.300 0.129 0.000 1.022 544 V CB -1.504 30.363 31.823 0.073 0.000 0.641 544 V HN 0.726 nan 8.190 nan 0.000 0.445 545 W N 0.366 121.653 121.300 -0.022 0.000 2.318 545 W HA -0.263 4.398 4.660 0.002 0.000 0.313 545 W C 2.234 178.697 176.519 -0.094 0.000 1.221 545 W CA 2.116 59.421 57.345 -0.066 0.000 1.266 545 W CB -0.438 28.971 29.460 -0.084 0.000 1.150 545 W HN 0.209 nan 8.180 nan 0.000 0.496 546 L N 1.490 122.755 121.223 0.071 0.000 2.046 546 L HA -0.043 4.299 4.340 0.003 0.000 0.208 546 L C 2.512 179.121 176.870 -0.436 0.000 1.077 546 L CA 2.741 57.428 54.840 -0.254 0.000 0.747 546 L CB -1.525 40.578 42.059 0.074 0.000 0.896 546 L HN 0.097 nan 8.230 nan 0.000 0.432 547 A N -1.644 121.088 122.820 -0.146 0.000 1.933 547 A HA -0.284 4.038 4.320 0.003 0.000 0.218 547 A C 2.284 179.795 177.584 -0.121 0.000 1.175 547 A CA 1.820 53.828 52.037 -0.049 0.000 0.628 547 A CB -1.110 17.990 19.000 0.167 0.000 0.814 547 A HN 0.604 nan 8.150 nan 0.000 0.444 548 Y N 0.171 120.284 120.300 -0.311 0.000 2.133 548 Y HA -0.189 4.363 4.550 0.003 0.000 0.287 548 Y C 2.519 177.931 175.900 -0.814 0.000 1.134 548 Y CA 2.199 59.846 58.100 -0.755 0.000 1.133 548 Y CB -0.303 37.702 38.460 -0.759 0.000 0.987 548 Y HN 0.226 nan 8.280 nan 0.000 0.502 549 R N -0.082 119.807 120.500 -1.018 0.000 2.103 549 R HA -0.158 4.183 4.340 0.003 0.000 0.242 549 R C 2.230 177.535 176.300 -1.659 0.000 1.142 549 R CA 1.727 56.960 56.100 -1.445 0.000 0.960 549 R CB -1.100 27.928 30.300 -2.121 0.000 0.858 549 R HN 0.363 nan 8.270 nan 0.000 0.439 550 V N -0.125 118.883 119.914 -1.511 0.000 2.323 550 V HA -0.139 3.983 4.120 0.003 0.000 0.244 550 V C 2.252 177.933 176.094 -0.687 0.000 1.041 550 V CA 1.778 63.328 62.300 -1.250 0.000 1.025 550 V CB -0.824 30.336 31.823 -1.105 0.000 0.656 550 V HN 0.426 nan 8.190 nan 0.000 0.451 551 A N 0.259 122.735 122.820 -0.574 0.000 1.902 551 A HA -0.050 4.272 4.320 0.003 0.000 0.217 551 A C 2.233 179.538 177.584 -0.466 0.000 1.181 551 A CA 1.785 53.588 52.037 -0.391 0.000 0.623 551 A CB -0.721 18.109 19.000 -0.283 0.000 0.818 551 A HN 0.593 nan 8.150 nan 0.000 0.443 552 A N -0.900 121.481 122.820 -0.733 0.000 2.255 552 A HA 0.124 4.446 4.320 0.003 0.000 0.206 552 A C 1.511 178.873 177.584 -0.370 0.000 1.193 552 A CA 1.488 53.142 52.037 -0.638 0.000 0.794 552 A CB -0.329 18.098 19.000 -0.956 0.000 0.794 552 A HN 0.471 nan 8.150 nan 0.000 0.481 553 E N -1.350 118.660 120.200 -0.318 0.000 2.501 553 E HA 0.333 4.685 4.350 0.003 0.000 0.201 553 E C 1.211 177.768 176.600 -0.071 0.000 1.016 553 E CA 0.666 56.988 56.400 -0.129 0.000 0.920 553 E CB -0.268 29.415 29.700 -0.028 0.000 1.023 553 E HN 0.580 nan 8.360 nan 0.000 0.474 554 G N 0.686 109.422 108.800 -0.108 0.000 2.284 554 G HA2 -0.358 3.604 3.960 0.003 0.000 0.261 554 G HA3 -0.358 3.604 3.960 0.003 0.000 0.261 554 G C 0.503 175.394 174.900 -0.014 0.000 0.997 554 G CA 0.388 45.457 45.100 -0.051 0.000 0.621 554 G HN 0.351 nan 8.290 nan 0.000 0.534 555 I N 1.544 122.110 120.570 -0.006 0.000 2.993 555 I HA -0.022 4.150 4.170 0.003 0.000 0.301 555 I C 0.982 177.138 176.117 0.065 0.000 1.229 555 I CA 0.228 61.559 61.300 0.052 0.000 1.435 555 I CB 0.301 38.346 38.000 0.075 0.000 1.328 555 I HN 0.344 nan 8.210 nan 0.000 0.584 556 N N 4.338 123.103 118.700 0.109 0.000 2.498 556 N HA -0.006 4.735 4.740 0.003 0.000 0.287 556 N C 0.771 176.394 175.510 0.188 0.000 1.097 556 N CA -0.354 52.778 53.050 0.135 0.000 0.973 556 N CB 0.966 39.521 38.487 0.114 0.000 1.153 556 N HN 0.583 nan 8.380 nan 0.000 0.472 557 Y N 3.659 124.028 120.300 0.115 0.000 2.096 557 Y HA -0.320 4.232 4.550 0.003 0.000 0.276 557 Y C 2.004 177.995 175.900 0.151 0.000 1.209 557 Y CA 2.807 61.002 58.100 0.159 0.000 1.137 557 Y CB -0.341 38.192 38.460 0.121 0.000 0.956 557 Y HN 0.699 nan 8.280 nan 0.000 0.506 558 A N -0.873 121.971 122.820 0.039 0.000 2.169 558 A HA 0.001 4.322 4.320 0.003 0.000 0.212 558 A C 0.611 178.155 177.584 -0.066 0.000 1.153 558 A CA 0.636 52.627 52.037 -0.077 0.000 0.756 558 A CB -0.465 18.567 19.000 0.052 0.000 0.813 558 A HN 0.422 nan 8.150 nan 0.000 0.471 559 D N 0.552 120.970 120.400 0.030 0.000 2.383 559 D HA 0.132 4.774 4.640 0.003 0.000 0.245 559 D C 0.729 177.087 176.300 0.095 0.000 1.263 559 D CA -0.148 53.897 54.000 0.076 0.000 0.936 559 D CB 0.349 41.231 40.800 0.136 0.000 1.053 559 D HN -0.001 nan 8.370 nan 0.000 0.507 560 R N 3.181 123.655 120.500 -0.043 0.000 2.356 560 R HA 0.148 4.490 4.340 0.003 0.000 0.234 560 R C 1.569 177.767 176.300 -0.170 0.000 0.929 560 R CA -0.069 55.903 56.100 -0.213 0.000 1.084 560 R CB -0.127 29.981 30.300 -0.321 0.000 1.105 560 R HN 0.460 nan 8.270 nan 0.000 0.515 561 R N 0.513 121.046 120.500 0.054 0.000 2.127 561 R HA -0.117 4.225 4.340 0.003 0.000 0.238 561 R C 1.875 178.235 176.300 0.100 0.000 1.134 561 R CA 1.545 57.728 56.100 0.139 0.000 0.975 561 R CB -0.176 30.216 30.300 0.153 0.000 0.865 561 R HN 0.441 nan 8.270 nan 0.000 0.447 562 W N -0.474 120.880 121.300 0.090 0.000 2.468 562 W HA -0.113 4.548 4.660 0.002 0.000 0.262 562 W C 0.776 177.304 176.519 0.014 0.000 1.241 562 W CA 0.117 57.511 57.345 0.082 0.000 1.232 562 W CB -0.936 28.679 29.460 0.258 0.000 1.124 562 W HN -0.014 nan 8.180 nan 0.000 0.597 563 C N 0.316 119.039 119.300 -0.961 0.000 2.500 563 C HA 0.013 4.475 4.460 0.003 0.000 0.273 563 C C 1.697 176.116 174.990 -0.951 0.000 1.428 563 C CA 0.506 58.792 59.018 -1.219 0.000 1.766 563 C CB -1.903 24.786 27.740 -1.753 0.000 1.817 563 C HN 0.290 nan 8.230 nan 0.000 0.543 564 F N 0.240 120.113 119.950 -0.128 0.000 2.798 564 F HA 0.182 4.710 4.527 0.002 0.000 0.328 564 F C 0.775 176.554 175.800 -0.036 0.000 1.098 564 F CA -0.184 57.771 58.000 -0.076 0.000 1.172 564 F CB -0.113 38.824 39.000 -0.104 0.000 1.072 564 F HN 0.150 nan 8.300 nan 0.000 0.555 565 D N -0.171 120.297 120.400 0.114 0.000 2.643 565 D HA 0.268 4.910 4.640 0.003 0.000 0.244 565 D C 0.774 177.084 176.300 0.016 0.000 1.257 565 D CA -0.147 53.894 54.000 0.069 0.000 0.831 565 D CB -0.130 40.710 40.800 0.067 0.000 1.043 565 D HN 0.110 nan 8.370 nan 0.000 0.488 566 G N -0.066 108.746 108.800 0.020 0.000 2.543 566 G HA2 0.485 4.446 3.960 0.003 0.000 0.290 566 G HA3 0.485 4.446 3.960 0.003 0.000 0.290 566 G C 0.317 175.213 174.900 -0.007 0.000 1.310 566 G CA -0.384 44.707 45.100 -0.014 0.000 1.025 566 G HN 0.309 nan 8.290 nan 0.000 0.502 567 V N -1.842 118.064 119.914 -0.014 0.000 3.185 567 V HA 0.246 4.367 4.120 0.003 0.000 0.305 567 V C 1.428 177.524 176.094 0.003 0.000 1.090 567 V CA -0.138 62.158 62.300 -0.006 0.000 1.107 567 V CB 0.727 32.546 31.823 -0.006 0.000 1.061 567 V HN 0.818 nan 8.190 nan 0.000 0.480 568 K N 1.236 121.636 120.400 0.001 0.000 2.160 568 K HA -0.176 4.145 4.320 0.003 0.000 0.206 568 K C 1.841 178.440 176.600 -0.002 0.000 1.047 568 K CA 2.310 58.596 56.287 -0.001 0.000 0.930 568 K CB -0.477 32.021 32.500 -0.003 0.000 0.720 568 K HN 0.794 nan 8.250 nan 0.000 0.450 569 N N 0.782 119.483 118.700 0.002 0.000 2.309 569 N HA -0.069 4.673 4.740 0.003 0.000 0.182 569 N C 0.839 176.351 175.510 0.004 0.000 1.018 569 N CA 0.427 53.479 53.050 0.003 0.000 0.876 569 N CB -0.020 38.473 38.487 0.011 0.000 0.972 569 N HN 0.213 nan 8.380 nan 0.000 0.434 570 N N 1.211 119.921 118.700 0.016 0.000 2.449 570 N HA -0.049 4.692 4.740 0.003 0.000 0.191 570 N C 0.038 175.551 175.510 0.005 0.000 1.161 570 N CA 0.235 53.303 53.050 0.031 0.000 0.863 570 N CB -0.017 38.510 38.487 0.067 0.000 0.980 570 N HN 0.311 nan 8.380 nan 0.000 0.458 571 Q N 0.975 120.767 119.800 -0.014 0.000 2.330 571 Q HA 0.187 4.529 4.340 0.003 0.000 0.279 571 Q C -0.532 175.419 176.000 -0.082 0.000 1.024 571 Q CA 0.467 56.254 55.803 -0.026 0.000 0.900 571 Q CB 0.408 29.132 28.738 -0.024 0.000 1.221 571 Q HN 0.210 nan 8.270 nan 0.000 0.396 572 I N 5.124 125.646 120.570 -0.080 0.000 2.354 572 I HA 0.287 4.458 4.170 0.003 0.000 0.292 572 I C -0.697 175.356 176.117 -0.108 0.000 0.989 572 I CA -0.666 60.536 61.300 -0.163 0.000 1.188 572 I CB 0.992 38.912 38.000 -0.133 0.000 1.342 572 I HN 0.517 nan 8.210 nan 0.000 0.457 573 L N 6.569 127.711 121.223 -0.136 0.000 2.313 573 L HA 0.477 4.818 4.340 0.003 0.000 0.283 573 L C -0.165 176.675 176.870 -0.050 0.000 1.013 573 L CA -0.406 54.390 54.840 -0.074 0.000 0.816 573 L CB 1.584 43.605 42.059 -0.065 0.000 1.236 573 L HN 0.559 nan 8.230 nan 0.000 0.419 574 E N 3.913 124.102 120.200 -0.018 0.000 2.114 574 E HA 0.185 4.536 4.350 0.003 0.000 0.266 574 E C -0.652 175.950 176.600 0.004 0.000 0.896 574 E CA -0.354 56.049 56.400 0.005 0.000 0.750 574 E CB 0.652 30.364 29.700 0.021 0.000 1.121 574 E HN 0.571 nan 8.360 nan 0.000 0.413 575 E N 3.674 123.877 120.200 0.006 0.000 2.297 575 E HA -0.368 3.984 4.350 0.003 0.000 0.228 575 E C -0.041 176.558 176.600 -0.002 0.000 1.213 575 E CA 0.387 56.789 56.400 0.004 0.000 0.712 575 E CB -1.169 28.535 29.700 0.007 0.000 1.202 575 E HN 0.784 nan 8.360 nan 0.000 0.376 576 N N -1.107 117.588 118.700 -0.008 0.000 2.713 576 N HA -0.218 4.523 4.740 0.003 0.000 0.251 576 N C -0.793 174.710 175.510 -0.013 0.000 1.117 576 N CA 1.375 54.417 53.050 -0.012 0.000 0.770 576 N CB -0.536 37.946 38.487 -0.009 0.000 1.137 576 N HN 0.177 nan 8.380 nan 0.000 0.566 577 V N 1.888 121.795 119.914 -0.012 0.000 2.293 577 V HA 0.186 4.308 4.120 0.003 0.000 0.275 577 V C 0.385 176.469 176.094 -0.017 0.000 1.021 577 V CA -0.735 61.558 62.300 -0.012 0.000 0.815 577 V CB 1.338 33.157 31.823 -0.005 0.000 1.025 577 V HN 0.090 nan 8.190 nan 0.000 0.448 578 E N 2.383 122.569 120.200 -0.023 0.000 2.708 578 E HA -0.015 4.336 4.350 0.003 0.000 0.260 578 E C 0.012 176.598 176.600 -0.023 0.000 0.937 578 E CA 0.126 56.509 56.400 -0.027 0.000 0.953 578 E CB 1.226 30.908 29.700 -0.030 0.000 0.915 578 E HN 0.509 nan 8.360 nan 0.000 0.487 579 V N 3.682 123.588 119.914 -0.014 0.000 2.530 579 V HA 0.096 4.217 4.120 0.003 0.000 0.282 579 V C -0.278 175.808 176.094 -0.015 0.000 1.048 579 V CA -0.005 62.294 62.300 -0.002 0.000 0.997 579 V CB 0.876 32.716 31.823 0.028 0.000 0.987 579 V HN 0.608 nan 8.190 nan 0.000 0.477 580 E N 6.646 126.817 120.200 -0.048 0.000 2.256 580 E HA 0.581 4.933 4.350 0.003 0.000 0.267 580 E C -1.248 175.278 176.600 -0.123 0.000 0.892 580 E CA -0.869 55.459 56.400 -0.120 0.000 0.775 580 E CB 2.430 32.000 29.700 -0.217 0.000 1.207 580 E HN 0.508 nan 8.360 nan 0.000 0.420 581 I N 1.056 121.532 120.570 -0.158 0.000 2.785 581 I HA 0.310 4.481 4.170 0.003 0.000 0.302 581 I C -1.036 174.950 176.117 -0.219 0.000 1.069 581 I CA -0.778 60.471 61.300 -0.085 0.000 1.045 581 I CB 1.520 39.580 38.000 0.101 0.000 1.236 581 I HN 0.601 nan 8.210 nan 0.000 0.429 582 W N 4.139 125.407 121.300 -0.052 0.000 2.278 582 W HA 0.377 5.040 4.660 0.004 0.000 0.317 582 W C 0.901 177.371 176.519 -0.082 0.000 1.030 582 W CA -0.483 56.813 57.345 -0.082 0.000 1.334 582 W CB 1.509 30.936 29.460 -0.056 0.000 1.215 582 W HN 0.514 nan 8.180 nan 0.000 0.405 583 T N -0.537 114.071 114.554 0.089 0.000 2.802 583 T HA 0.054 4.406 4.350 0.003 0.000 0.305 583 T C 1.263 175.996 174.700 0.055 0.000 1.053 583 T CA -0.359 61.759 62.100 0.030 0.000 1.058 583 T CB 1.059 69.891 68.868 -0.060 0.000 0.988 583 T HN 0.640 nan 8.240 nan 0.000 0.539 584 K N 0.056 120.464 120.400 0.014 0.000 2.442 584 K HA -0.054 4.268 4.320 0.003 0.000 0.198 584 K C 1.162 177.760 176.600 -0.003 0.000 1.042 584 K CA 1.209 57.497 56.287 0.001 0.000 0.958 584 K CB -0.087 32.403 32.500 -0.016 0.000 0.766 584 K HN 0.610 nan 8.250 nan 0.000 0.474 585 E N 0.438 120.638 120.200 -0.000 0.000 2.479 585 E HA 0.113 4.465 4.350 0.003 0.000 0.193 585 E C 0.583 177.191 176.600 0.013 0.000 1.049 585 E CA 0.561 56.959 56.400 -0.004 0.000 0.870 585 E CB 0.727 30.419 29.700 -0.013 0.000 0.944 585 E HN 0.544 nan 8.360 nan 0.000 0.492 586 G N 1.200 110.028 108.800 0.046 0.000 2.160 586 G HA2 -0.305 3.656 3.960 0.003 0.000 0.244 586 G HA3 -0.305 3.656 3.960 0.003 0.000 0.244 586 G C -0.347 174.696 174.900 0.238 0.000 1.022 586 G CA 0.076 45.230 45.100 0.090 0.000 0.741 586 G HN 0.290 nan 8.290 nan 0.000 0.508 587 E N -0.631 119.683 120.200 0.191 0.000 2.207 587 E HA 0.636 4.988 4.350 0.003 0.000 0.270 587 E C 0.263 176.837 176.600 -0.042 0.000 0.927 587 E CA -0.924 55.523 56.400 0.079 0.000 0.799 587 E CB 1.523 31.168 29.700 -0.092 0.000 1.172 587 E HN 0.264 nan 8.360 nan 0.000 0.404 588 R N 2.567 122.852 120.500 -0.360 0.000 2.265 588 R HA 0.342 4.684 4.340 0.003 0.000 0.328 588 R C -0.969 174.991 176.300 -0.567 0.000 0.969 588 R CA -0.379 55.222 56.100 -0.832 0.000 0.832 588 R CB 0.445 29.801 30.300 -1.573 0.000 1.139 588 R HN 0.434 nan 8.270 nan 0.000 0.457 589 K N 2.976 123.043 120.400 -0.555 0.000 2.435 589 K HA 0.339 4.661 4.320 0.003 0.000 0.251 589 K C -0.851 175.604 176.600 -0.241 0.000 0.954 589 K CA -0.955 55.053 56.287 -0.466 0.000 0.820 589 K CB 2.580 34.605 32.500 -0.792 0.000 1.292 589 K HN 0.363 nan 8.250 nan 0.000 0.436 590 K N 1.360 121.700 120.400 -0.100 0.000 2.326 590 K HA 0.117 4.439 4.320 0.003 0.000 0.275 590 K C -0.367 176.345 176.600 0.187 0.000 1.018 590 K CA -0.554 55.739 56.287 0.010 0.000 0.962 590 K CB 0.417 32.913 32.500 -0.008 0.000 0.953 590 K HN 0.202 nan 8.250 nan 0.000 0.475 591 L N 4.392 125.702 121.223 0.146 0.000 2.342 591 L HA 0.087 4.428 4.340 0.003 0.000 0.285 591 L C -0.612 176.314 176.870 0.094 0.000 1.095 591 L CA 0.467 55.396 54.840 0.148 0.000 0.843 591 L CB -0.436 41.694 42.059 0.119 0.000 1.201 591 L HN 0.569 nan 8.230 nan 0.000 0.445 592 K N 5.422 125.870 120.400 0.081 0.000 2.897 592 K HA 0.436 4.757 4.320 0.003 0.000 0.243 592 K C -3.017 173.624 176.600 0.068 0.000 1.189 592 K CA -1.224 55.105 56.287 0.070 0.000 1.032 592 K CB 0.987 33.521 32.500 0.057 0.000 1.302 592 K HN 0.204 nan 8.250 nan 0.000 0.568 593 P HA -0.030 nan 4.420 nan 0.000 0.268 593 P C 0.013 177.459 177.300 0.243 0.000 1.205 593 P CA -0.204 63.041 63.100 0.242 0.000 0.771 593 P CB 1.407 33.394 31.700 0.477 0.000 0.858 594 R N 2.402 123.052 120.500 0.251 0.000 2.105 594 R HA -0.070 4.272 4.340 0.003 0.000 0.239 594 R C 0.293 176.431 176.300 -0.269 0.000 1.135 594 R CA 1.327 57.328 56.100 -0.165 0.000 0.967 594 R CB 0.100 30.062 30.300 -0.563 0.000 0.861 594 R HN 0.587 nan 8.270 nan 0.000 0.442 595 W N 0.483 121.972 121.300 0.315 0.000 2.529 595 W HA 0.319 4.981 4.660 0.004 0.000 0.321 595 W C -0.997 175.753 176.519 0.385 0.000 1.047 595 W CA -1.102 56.415 57.345 0.287 0.000 1.216 595 W CB 0.996 30.482 29.460 0.043 0.000 1.357 595 W HN -0.074 nan 8.180 nan 0.000 0.489 596 L N 3.945 125.512 121.223 0.574 0.000 2.287 596 L HA 0.353 4.694 4.340 0.003 0.000 0.287 596 L C -0.468 176.572 176.870 0.283 0.000 1.022 596 L CA 0.304 55.374 54.840 0.384 0.000 0.814 596 L CB 0.787 43.002 42.059 0.259 0.000 1.217 596 L HN 0.225 nan 8.230 nan 0.000 0.420 597 D N 3.629 124.143 120.400 0.191 0.000 2.505 597 D HA 0.342 4.984 4.640 0.003 0.000 0.250 597 D C 0.604 176.768 176.300 -0.225 0.000 1.164 597 D CA -0.038 53.947 54.000 -0.025 0.000 0.870 597 D CB 2.283 43.142 40.800 0.099 0.000 1.160 597 D HN 0.655 nan 8.370 nan 0.000 0.549 598 A N 4.338 126.933 122.820 -0.376 0.000 2.076 598 A HA -0.180 4.142 4.320 0.003 0.000 0.220 598 A C 1.911 179.048 177.584 -0.745 0.000 1.160 598 A CA 1.100 52.617 52.037 -0.868 0.000 0.653 598 A CB -0.173 18.521 19.000 -0.511 0.000 0.801 598 A HN 0.628 nan 8.150 nan 0.000 0.455 599 R N -1.437 118.825 120.500 -0.396 0.000 2.237 599 R HA -0.003 4.339 4.340 0.003 0.000 0.219 599 R C 1.128 177.289 176.300 -0.233 0.000 1.080 599 R CA 0.874 56.820 56.100 -0.257 0.000 0.995 599 R CB -0.224 29.986 30.300 -0.150 0.000 0.875 599 R HN 0.462 nan 8.270 nan 0.000 0.462 600 I N -0.220 120.165 120.570 -0.308 0.000 3.728 600 I HA -0.109 4.063 4.170 0.003 0.000 0.307 600 I C 0.694 176.738 176.117 -0.121 0.000 1.276 600 I CA 0.521 61.660 61.300 -0.268 0.000 1.285 600 I CB 0.334 38.001 38.000 -0.555 0.000 1.038 600 I HN 0.176 nan 8.210 nan 0.000 0.445 601 Y N -4.453 115.796 120.300 -0.086 0.000 2.648 601 Y HA 0.397 4.948 4.550 0.003 0.000 0.270 601 Y C 1.651 177.550 175.900 -0.002 0.000 1.043 601 Y CA -0.300 57.788 58.100 -0.020 0.000 1.238 601 Y CB -0.996 37.453 38.460 -0.018 0.000 1.385 601 Y HN -0.133 nan 8.280 nan 0.000 0.569 602 S N 0.534 116.132 115.700 -0.170 0.000 2.515 602 S HA -0.033 4.439 4.470 0.003 0.000 0.231 602 S C 0.002 174.617 174.600 0.025 0.000 0.987 602 S CA 1.205 59.380 58.200 -0.041 0.000 0.936 602 S CB -0.346 62.749 63.200 -0.175 0.000 0.766 602 S HN 0.681 nan 8.310 nan 0.000 0.528 603 D N -0.577 119.840 120.400 0.030 0.000 2.896 603 D HA 0.360 5.001 4.640 0.003 0.000 0.241 603 D C -2.345 173.993 176.300 0.064 0.000 1.188 603 D CA -2.230 51.793 54.000 0.039 0.000 0.879 603 D CB 1.744 42.555 40.800 0.019 0.000 1.553 603 D HN -0.298 nan 8.370 nan 0.000 0.515 604 P HA -0.214 nan 4.420 nan 0.000 0.219 604 P C 1.648 178.994 177.300 0.075 0.000 1.161 604 P CA 1.001 64.142 63.100 0.069 0.000 0.909 604 P CB 0.197 31.927 31.700 0.050 0.000 0.793 605 L N -1.539 119.722 121.223 0.064 0.000 2.046 605 L HA -0.192 4.150 4.340 0.003 0.000 0.208 605 L C 2.228 179.150 176.870 0.086 0.000 1.077 605 L CA 1.796 56.678 54.840 0.069 0.000 0.747 605 L CB -0.837 41.256 42.059 0.057 0.000 0.896 605 L HN -0.033 nan 8.230 nan 0.000 0.432 606 A N -0.311 122.556 122.820 0.079 0.000 1.902 606 A HA -0.254 4.068 4.320 0.003 0.000 0.217 606 A C 2.104 179.776 177.584 0.147 0.000 1.181 606 A CA 1.698 53.788 52.037 0.088 0.000 0.623 606 A CB -0.739 18.284 19.000 0.038 0.000 0.818 606 A HN 0.412 nan 8.150 nan 0.000 0.443 607 L N 0.096 121.412 121.223 0.154 0.000 2.046 607 L HA -0.142 4.200 4.340 0.003 0.000 0.208 607 L C 2.293 179.289 176.870 0.210 0.000 1.077 607 L CA 2.658 57.627 54.840 0.216 0.000 0.747 607 L CB -0.602 41.568 42.059 0.186 0.000 0.896 607 L HN 0.476 nan 8.230 nan 0.000 0.432 608 K N -0.519 119.971 120.400 0.150 0.000 2.063 608 K HA -0.231 4.091 4.320 0.003 0.000 0.208 608 K C 1.925 178.610 176.600 0.142 0.000 1.048 608 K CA 2.005 58.368 56.287 0.126 0.000 0.928 608 K CB -0.127 32.431 32.500 0.097 0.000 0.713 608 K HN 0.531 nan 8.250 nan 0.000 0.442 609 E N -0.299 119.997 120.200 0.160 0.000 2.028 609 E HA -0.195 4.157 4.350 0.003 0.000 0.191 609 E C 1.916 178.659 176.600 0.239 0.000 0.988 609 E CA 1.264 57.769 56.400 0.176 0.000 0.799 609 E CB -0.259 29.538 29.700 0.162 0.000 0.755 609 E HN 0.266 nan 8.360 nan 0.000 0.447 610 F N 2.312 122.330 119.950 0.113 0.000 2.095 610 F HA -0.224 4.304 4.527 0.002 0.000 0.298 610 F C 1.951 177.843 175.800 0.153 0.000 1.104 610 F CA 1.664 59.743 58.000 0.132 0.000 1.232 610 F CB -0.075 38.986 39.000 0.101 0.000 0.987 610 F HN -0.178 nan 8.300 nan 0.000 0.475 611 K N -0.149 120.298 120.400 0.079 0.000 2.074 611 K HA -0.275 4.047 4.320 0.003 0.000 0.209 611 K C 2.035 178.613 176.600 -0.036 0.000 1.048 611 K CA 1.926 58.199 56.287 -0.023 0.000 0.926 611 K CB -0.412 32.133 32.500 0.076 0.000 0.713 611 K HN 0.278 nan 8.250 nan 0.000 0.444 612 E N 0.391 120.616 120.200 0.041 0.000 2.085 612 E HA -0.210 4.142 4.350 0.003 0.000 0.194 612 E C 1.681 178.286 176.600 0.009 0.000 0.994 612 E CA 1.256 57.683 56.400 0.046 0.000 0.801 612 E CB -0.160 29.595 29.700 0.092 0.000 0.743 612 E HN 0.312 nan 8.360 nan 0.000 0.453 613 F N 0.358 120.226 119.950 -0.137 0.000 2.146 613 F HA -0.021 4.508 4.527 0.002 0.000 0.298 613 F C 2.007 177.607 175.800 -0.332 0.000 1.096 613 F CA 1.391 59.279 58.000 -0.187 0.000 1.275 613 F CB -0.483 38.426 39.000 -0.151 0.000 1.008 613 F HN 0.097 nan 8.300 nan 0.000 0.480 614 A N 0.311 122.878 122.820 -0.422 0.000 2.024 614 A HA -0.049 4.273 4.320 0.003 0.000 0.220 614 A C 2.140 179.592 177.584 -0.220 0.000 1.164 614 A CA 1.525 53.224 52.037 -0.564 0.000 0.643 614 A CB -1.402 17.208 19.000 -0.650 0.000 0.806 614 A HN 0.477 nan 8.150 nan 0.000 0.451 615 A N -1.822 120.915 122.820 -0.138 0.000 2.307 615 A HA 0.435 4.756 4.320 0.003 0.000 0.218 615 A C 1.725 179.242 177.584 -0.112 0.000 1.228 615 A CA 1.049 53.063 52.037 -0.038 0.000 0.857 615 A CB -0.976 18.029 19.000 0.009 0.000 0.897 615 A HN 1.838 nan 8.150 nan 0.000 0.495 616 G N -0.133 108.508 108.800 -0.265 0.000 2.155 616 G HA2 -0.307 3.655 3.960 0.003 0.000 0.257 616 G HA3 -0.307 3.655 3.960 0.003 0.000 0.257 616 G C 0.621 175.428 174.900 -0.155 0.000 0.983 616 G CA 0.510 45.448 45.100 -0.270 0.000 0.676 616 G HN 0.586 nan 8.290 nan 0.000 0.528 617 R N 0.198 120.634 120.500 -0.107 0.000 3.081 617 R HA 0.366 4.708 4.340 0.003 0.000 0.280 617 R C 0.857 177.163 176.300 0.009 0.000 1.372 617 R CA 0.978 57.059 56.100 -0.031 0.000 1.242 617 R CB -0.098 30.199 30.300 -0.005 0.000 1.316 617 R HN 0.786 nan 8.270 nan 0.000 0.585 618 K N 0.000 120.405 120.400 0.008 0.000 2.780 618 K HA 0.000 4.322 4.320 0.003 0.000 0.191 618 K CA 0.000 56.356 56.287 0.115 0.000 0.838 618 K CB 0.000 32.600 32.500 0.168 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543