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 2jlv_1_B DATA FIRST_RESID 168 DATA SEQUENCE GSAMGEPDYE VDEDIFRKKR LTIMDLHPGA GKTKRILPSI VREALKRRLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQTPAV KSDHTGREIV DLMCHATFTT DATA SEQUENCE RLLSSTRVPN YNLIVMDEAH FTDPCSVAAR GYISTRVEMG EAAAIFMTAT DATA SEQUENCE PPGSIDPFPQ SNSPIEDIER EIPERSWNTG FDWITDYQGK TVWFVPSIKA DATA SEQUENCE GNDIANCLRK SGKRVIQLSR KTFDTEYPKT KLTDWDFVVT TDISEMGANF DATA SEQUENCE RAGRVIDPRR CLKPVILTDG PERVILAGPI PVTPASAAQR RGRIGRNPAQ DATA SEQUENCE EDDQYVFSGD PLKNDEDHAH WTEAKMLLDN IYTPEGIIPT LFGPEREKTQ DATA SEQUENCE AIDGEFRLRG EQRKTFVELM RRGDLPVWLS YKVASAGISY KDREWCFTGE DATA SEQUENCE RNNQILEENM EVEIWTREGE KKKLRPKWLD ARVYADPMAL KDFKEFASGR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 168 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 168 G C 0.000 175.004 174.900 0.173 0.000 0.946 168 G CA 0.000 45.159 45.100 0.098 0.000 0.502 169 S N -1.170 114.611 115.700 0.134 0.000 2.651 169 S HA 0.929 5.401 4.470 0.003 0.000 0.279 169 S C 0.143 174.806 174.600 0.104 0.000 1.148 169 S CA 0.170 58.466 58.200 0.160 0.000 0.837 169 S CB 1.495 64.758 63.200 0.104 0.000 1.138 169 S HN 2.304 nan 8.310 nan 0.000 0.478 170 A N 0.921 123.803 122.820 0.103 0.000 2.257 170 A HA 0.673 4.995 4.320 0.003 0.000 0.290 170 A C 1.240 178.853 177.584 0.049 0.000 1.201 170 A CA -0.566 51.512 52.037 0.068 0.000 0.863 170 A CB -0.297 18.744 19.000 0.068 0.000 1.256 170 A HN 1.028 nan 8.150 nan 0.000 0.506 171 M N 0.036 119.659 119.600 0.039 0.000 2.089 171 M HA -0.105 4.377 4.480 0.003 0.000 0.257 171 M C 1.485 177.800 176.300 0.024 0.000 1.071 171 M CA 2.667 57.986 55.300 0.031 0.000 1.096 171 M CB -0.659 31.959 32.600 0.029 0.000 1.330 171 M HN 0.766 nan 8.290 nan 0.000 0.403 172 G N -0.976 107.837 108.800 0.022 0.000 3.228 172 G HA2 0.159 4.121 3.960 0.003 0.000 0.245 172 G HA3 0.159 4.121 3.960 0.003 0.000 0.245 172 G C -0.087 174.814 174.900 0.001 0.000 1.051 172 G CA -0.151 44.957 45.100 0.012 0.000 0.809 172 G HN 0.544 nan 8.290 nan 0.000 0.531 173 E N 1.448 121.650 120.200 0.002 0.000 2.343 173 E HA 0.356 4.708 4.350 0.003 0.000 0.269 173 E C -2.686 173.878 176.600 -0.060 0.000 1.047 173 E CA -1.959 54.422 56.400 -0.031 0.000 0.874 173 E CB 1.237 30.925 29.700 -0.019 0.000 1.033 173 E HN -0.098 nan 8.360 nan 0.000 0.409 174 P HA -0.021 nan 4.420 nan 0.000 0.269 174 P C -0.582 176.621 177.300 -0.162 0.000 1.209 174 P CA -0.046 62.985 63.100 -0.115 0.000 0.776 174 P CB 0.452 32.075 31.700 -0.130 0.000 0.876 175 D N 1.290 121.655 120.400 -0.059 0.000 2.424 175 D HA -0.047 4.595 4.640 0.003 0.000 0.244 175 D C 0.485 176.781 176.300 -0.007 0.000 1.134 175 D CA 0.299 54.311 54.000 0.020 0.000 0.881 175 D CB 0.457 41.292 40.800 0.058 0.000 1.191 175 D HN 0.342 nan 8.370 nan 0.000 0.445 176 Y N 1.131 121.445 120.300 0.022 0.000 2.509 176 Y HA -0.014 4.538 4.550 0.003 0.000 0.293 176 Y C 1.015 176.931 175.900 0.027 0.000 1.133 176 Y CA 0.310 58.423 58.100 0.022 0.000 1.283 176 Y CB 0.193 38.662 38.460 0.016 0.000 1.001 176 Y HN 0.338 nan 8.280 nan 0.000 0.555 177 E N 0.532 120.841 120.200 0.181 0.000 2.113 177 E HA 0.483 4.835 4.350 0.003 0.000 0.273 177 E C -1.540 175.121 176.600 0.102 0.000 0.924 177 E CA -0.451 56.022 56.400 0.122 0.000 0.764 177 E CB 0.931 30.690 29.700 0.098 0.000 1.104 177 E HN -0.138 nan 8.360 nan 0.000 0.406 178 V N 4.445 124.429 119.914 0.117 0.000 2.487 178 V HA 0.253 4.374 4.120 0.003 0.000 0.298 178 V C -0.451 175.738 176.094 0.159 0.000 1.028 178 V CA -1.149 61.238 62.300 0.144 0.000 0.860 178 V CB 1.836 33.798 31.823 0.232 0.000 0.991 178 V HN 0.708 nan 8.190 nan 0.000 0.427 179 D N 3.595 124.052 120.400 0.095 0.000 2.520 179 D HA -0.034 4.608 4.640 0.003 0.000 0.243 179 D C 1.361 177.746 176.300 0.142 0.000 1.160 179 D CA 0.405 54.449 54.000 0.073 0.000 0.877 179 D CB 1.114 41.914 40.800 0.001 0.000 1.150 179 D HN 0.883 nan 8.370 nan 0.000 0.494 180 E N 1.681 121.982 120.200 0.169 0.000 2.204 180 E HA -0.223 4.129 4.350 0.003 0.000 0.194 180 E C 1.120 177.835 176.600 0.191 0.000 0.989 180 E CA 0.489 57.047 56.400 0.264 0.000 0.824 180 E CB 0.073 29.863 29.700 0.150 0.000 0.756 180 E HN 0.252 nan 8.360 nan 0.000 0.477 181 D N 1.853 122.291 120.400 0.064 0.000 2.149 181 D HA -0.232 4.410 4.640 0.003 0.000 0.194 181 D C 2.041 178.300 176.300 -0.068 0.000 1.001 181 D CA 1.935 55.935 54.000 0.000 0.000 0.849 181 D CB -0.220 40.566 40.800 -0.023 0.000 0.939 181 D HN 0.596 nan 8.370 nan 0.000 0.449 182 I N -3.122 117.327 120.570 -0.202 0.000 2.830 182 I HA -0.081 4.091 4.170 0.003 0.000 0.263 182 I C 1.150 176.991 176.117 -0.460 0.000 1.230 182 I CA 0.734 61.798 61.300 -0.393 0.000 1.480 182 I CB -0.526 37.147 38.000 -0.544 0.000 1.095 182 I HN -0.195 nan 8.210 nan 0.000 0.455 183 F N 1.800 121.734 119.950 -0.026 0.000 2.765 183 F HA 0.314 4.843 4.527 0.002 0.000 0.302 183 F C 1.189 176.976 175.800 -0.022 0.000 1.111 183 F CA -0.303 57.683 58.000 -0.023 0.000 1.359 183 F CB -0.238 38.753 39.000 -0.015 0.000 1.097 183 F HN -0.156 nan 8.300 nan 0.000 0.577 184 R N 1.585 122.138 120.500 0.089 0.000 2.442 184 R HA 0.184 4.526 4.340 0.003 0.000 0.291 184 R C 0.177 176.488 176.300 0.018 0.000 1.069 184 R CA -0.294 55.838 56.100 0.053 0.000 1.022 184 R CB 0.547 30.864 30.300 0.027 0.000 0.976 184 R HN 0.093 nan 8.270 nan 0.000 0.443 185 K N 2.569 122.982 120.400 0.023 0.000 2.382 185 K HA -0.014 4.308 4.320 0.003 0.000 0.275 185 K C 0.393 176.986 176.600 -0.010 0.000 1.009 185 K CA 0.187 56.477 56.287 0.006 0.000 0.970 185 K CB 0.465 32.973 32.500 0.013 0.000 0.934 185 K HN 0.539 nan 8.250 nan 0.000 0.479 186 K N -0.388 119.998 120.400 -0.024 0.000 3.604 186 K HA -0.196 4.126 4.320 0.003 0.000 0.271 186 K C -0.089 176.483 176.600 -0.047 0.000 1.180 186 K CA 0.908 57.177 56.287 -0.031 0.000 1.017 186 K CB -0.684 31.805 32.500 -0.019 0.000 1.292 186 K HN 0.533 nan 8.250 nan 0.000 0.501 187 R N 2.130 122.596 120.500 -0.058 0.000 2.221 187 R HA 0.442 4.784 4.340 0.003 0.000 0.327 187 R C -0.985 175.234 176.300 -0.135 0.000 1.033 187 R CA -0.269 55.782 56.100 -0.082 0.000 0.887 187 R CB 0.686 30.941 30.300 -0.075 0.000 1.057 187 R HN 0.228 nan 8.270 nan 0.000 0.455 188 L N 4.329 125.459 121.223 -0.155 0.000 2.319 188 L HA 0.503 4.845 4.340 0.003 0.000 0.281 188 L C -1.028 175.714 176.870 -0.214 0.000 1.005 188 L CA -0.338 54.345 54.840 -0.261 0.000 0.828 188 L CB 2.020 43.901 42.059 -0.298 0.000 1.227 188 L HN 0.723 nan 8.230 nan 0.000 0.415 189 T N 5.824 120.234 114.554 -0.239 0.000 2.771 189 T HA 0.508 4.860 4.350 0.003 0.000 0.281 189 T C -0.199 174.430 174.700 -0.119 0.000 0.982 189 T CA -0.191 61.817 62.100 -0.154 0.000 0.978 189 T CB 0.981 69.755 68.868 -0.156 0.000 0.930 189 T HN 0.301 nan 8.240 nan 0.000 0.447 190 I N 3.727 124.278 120.570 -0.031 0.000 2.315 190 I HA 0.339 4.511 4.170 0.003 0.000 0.291 190 I C 0.243 176.380 176.117 0.034 0.000 1.006 190 I CA -0.125 61.206 61.300 0.052 0.000 1.265 190 I CB 0.970 39.048 38.000 0.131 0.000 1.387 190 I HN 0.453 nan 8.210 nan 0.000 0.475 191 M N 6.085 125.709 119.600 0.039 0.000 2.055 191 M HA 0.225 4.707 4.480 0.003 0.000 0.346 191 M C -0.644 175.676 176.300 0.032 0.000 1.074 191 M CA -0.542 54.769 55.300 0.018 0.000 1.009 191 M CB 0.627 33.224 32.600 -0.004 0.000 1.423 191 M HN 0.507 nan 8.290 nan 0.000 0.410 192 D N 3.278 123.696 120.400 0.031 0.000 2.894 192 D HA 0.280 4.922 4.640 0.003 0.000 0.248 192 D C -0.360 175.950 176.300 0.017 0.000 1.291 192 D CA -0.285 53.735 54.000 0.034 0.000 0.840 192 D CB -0.281 40.547 40.800 0.046 0.000 1.044 192 D HN 0.287 nan 8.370 nan 0.000 0.484 193 L N 1.274 122.491 121.223 -0.010 0.000 2.452 193 L HA 0.241 4.583 4.340 0.003 0.000 0.267 193 L C 1.087 177.920 176.870 -0.061 0.000 1.188 193 L CA -0.662 54.147 54.840 -0.051 0.000 0.821 193 L CB 0.057 42.048 42.059 -0.113 0.000 1.102 193 L HN 0.258 nan 8.230 nan 0.000 0.470 194 H N 0.485 119.552 119.070 -0.005 0.000 2.745 194 H HA 0.299 4.857 4.556 0.003 0.000 0.373 194 H C -2.511 172.811 175.328 -0.011 0.000 1.226 194 H CA -2.199 53.841 56.048 -0.013 0.000 1.435 194 H CB -0.452 29.304 29.762 -0.010 0.000 1.461 194 H HN 0.352 nan 8.280 nan 0.000 0.616 195 P HA 0.065 nan 4.420 nan 0.000 0.266 195 P C 0.862 178.236 177.300 0.123 0.000 1.195 195 P CA 1.573 64.724 63.100 0.085 0.000 0.768 195 P CB 0.681 32.422 31.700 0.067 0.000 0.838 196 G N 2.386 111.204 108.800 0.030 0.000 2.168 196 G HA2 -0.325 3.637 3.960 0.003 0.000 0.263 196 G HA3 -0.325 3.637 3.960 0.003 0.000 0.263 196 G C 1.097 175.966 174.900 -0.052 0.000 0.977 196 G CA 0.378 45.495 45.100 0.028 0.000 0.659 196 G HN 0.683 nan 8.290 nan 0.000 0.533 197 A N -0.509 122.167 122.820 -0.241 0.000 2.066 197 A HA 0.496 4.818 4.320 0.003 0.000 0.218 197 A C 2.511 180.006 177.584 -0.148 0.000 1.157 197 A CA 2.260 54.087 52.037 -0.351 0.000 0.670 197 A CB -0.293 18.352 19.000 -0.593 0.000 0.804 197 A HN 2.481 nan 8.150 nan 0.000 0.453 198 G N -1.349 107.394 108.800 -0.094 0.000 2.147 198 G HA2 -0.146 3.815 3.960 0.003 0.000 0.128 198 G HA3 -0.146 3.815 3.960 0.003 0.000 0.128 198 G C 0.696 175.571 174.900 -0.042 0.000 1.026 198 G CA 0.415 45.486 45.100 -0.049 0.000 0.693 198 G HN 0.404 nan 8.290 nan 0.000 0.499 199 K N -0.250 120.121 120.400 -0.049 0.000 2.026 199 K HA -0.037 4.284 4.320 0.003 0.000 0.208 199 K C 2.461 179.049 176.600 -0.021 0.000 1.048 199 K CA 1.923 58.189 56.287 -0.035 0.000 0.929 199 K CB -0.174 32.307 32.500 -0.031 0.000 0.713 199 K HN 0.307 nan 8.250 nan 0.000 0.439 200 T N 0.990 115.533 114.554 -0.018 0.000 2.937 200 T HA 0.007 4.358 4.350 0.003 0.000 0.260 200 T C 1.461 176.158 174.700 -0.004 0.000 1.051 200 T CA 0.995 63.089 62.100 -0.010 0.000 1.141 200 T CB 0.112 68.973 68.868 -0.012 0.000 0.879 200 T HN 0.162 nan 8.240 nan 0.000 0.459 201 K N -0.001 120.396 120.400 -0.005 0.000 2.358 201 K HA 0.314 4.636 4.320 0.003 0.000 0.197 201 K C 2.050 178.647 176.600 -0.006 0.000 1.025 201 K CA -0.009 56.278 56.287 -0.000 0.000 1.104 201 K CB 0.677 33.180 32.500 0.005 0.000 0.855 201 K HN 0.057 nan 8.250 nan 0.000 0.531 202 R N 0.159 120.651 120.500 -0.012 0.000 2.437 202 R HA 0.266 4.608 4.340 0.003 0.000 0.184 202 R C 1.843 178.132 176.300 -0.018 0.000 0.850 202 R CA 0.118 56.208 56.100 -0.017 0.000 1.073 202 R CB 0.353 30.644 30.300 -0.014 0.000 1.336 202 R HN -0.029 nan 8.270 nan 0.000 0.640 203 I N 1.585 122.145 120.570 -0.018 0.000 2.233 203 I HA -0.238 3.933 4.170 0.003 0.000 0.243 203 I C 2.279 178.389 176.117 -0.011 0.000 1.093 203 I CA 0.768 62.058 61.300 -0.017 0.000 1.380 203 I CB -0.177 37.809 38.000 -0.024 0.000 1.067 203 I HN 0.199 nan 8.210 nan 0.000 0.413 204 L N 2.245 123.461 121.223 -0.011 0.000 1.990 204 L HA -0.123 4.219 4.340 0.003 0.000 0.213 204 L C -0.590 176.280 176.870 0.001 0.000 1.072 204 L CA 2.480 57.316 54.840 -0.007 0.000 0.755 204 L CB -1.851 40.204 42.059 -0.007 0.000 0.889 204 L HN 0.049 nan 8.230 nan 0.000 0.432 205 P HA -0.146 nan 4.420 nan 0.000 0.215 205 P C 1.869 179.163 177.300 -0.009 0.000 1.153 205 P CA 2.156 65.251 63.100 -0.007 0.000 0.853 205 P CB -0.254 31.436 31.700 -0.018 0.000 0.788 206 S N -1.137 114.557 115.700 -0.010 0.000 2.406 206 S HA -0.079 4.393 4.470 0.003 0.000 0.228 206 S C 1.976 176.615 174.600 0.065 0.000 1.020 206 S CA 0.856 59.056 58.200 0.000 0.000 0.965 206 S CB -1.565 61.629 63.200 -0.010 0.000 0.798 206 S HN 0.068 nan 8.310 nan 0.000 0.488 207 I N 1.545 122.164 120.570 0.081 0.000 2.226 207 I HA -0.131 4.041 4.170 0.003 0.000 0.245 207 I C 2.400 178.626 176.117 0.183 0.000 1.100 207 I CA 0.982 62.386 61.300 0.173 0.000 1.374 207 I CB -0.472 37.569 38.000 0.068 0.000 1.057 207 I HN 0.193 nan 8.210 nan 0.000 0.413 208 V N 0.712 120.674 119.914 0.080 0.000 2.358 208 V HA -0.240 3.882 4.120 0.003 0.000 0.246 208 V C 2.542 178.649 176.094 0.021 0.000 1.047 208 V CA 1.729 64.056 62.300 0.045 0.000 1.035 208 V CB -0.743 31.084 31.823 0.007 0.000 0.658 208 V HN 0.354 nan 8.190 nan 0.000 0.452 209 R N -0.073 120.433 120.500 0.010 0.000 2.091 209 R HA -0.222 4.120 4.340 0.003 0.000 0.238 209 R C 2.362 178.644 176.300 -0.031 0.000 1.136 209 R CA 1.789 57.881 56.100 -0.014 0.000 0.959 209 R CB -0.267 30.017 30.300 -0.026 0.000 0.856 209 R HN 0.468 nan 8.270 nan 0.000 0.437 210 E N 0.638 120.829 120.200 -0.015 0.000 2.152 210 E HA -0.062 4.290 4.350 0.003 0.000 0.192 210 E C 1.702 178.119 176.600 -0.305 0.000 0.983 210 E CA 1.301 57.629 56.400 -0.119 0.000 0.818 210 E CB -0.040 29.649 29.700 -0.018 0.000 0.758 210 E HN 0.320 nan 8.360 nan 0.000 0.467 211 A N 0.224 122.942 122.820 -0.170 0.000 1.930 211 A HA -0.067 4.255 4.320 0.003 0.000 0.217 211 A C 2.209 179.726 177.584 -0.111 0.000 1.175 211 A CA 1.077 53.021 52.037 -0.156 0.000 0.627 211 A CB -0.579 18.464 19.000 0.072 0.000 0.815 211 A HN 0.328 nan 8.150 nan 0.000 0.443 212 L N -0.673 120.507 121.223 -0.071 0.000 2.056 212 L HA -0.174 4.167 4.340 0.003 0.000 0.207 212 L C 2.510 179.340 176.870 -0.067 0.000 1.078 212 L CA 1.581 56.390 54.840 -0.052 0.000 0.749 212 L CB -0.317 41.722 42.059 -0.033 0.000 0.901 212 L HN 0.322 nan 8.230 nan 0.000 0.433 213 K N -0.088 120.259 120.400 -0.088 0.000 2.148 213 K HA -0.106 4.216 4.320 0.003 0.000 0.204 213 K C 1.934 178.469 176.600 -0.108 0.000 1.050 213 K CA 1.030 57.266 56.287 -0.086 0.000 0.942 213 K CB -0.061 32.388 32.500 -0.085 0.000 0.724 213 K HN 0.277 nan 8.250 nan 0.000 0.446 214 R N 0.517 120.918 120.500 -0.166 0.000 2.313 214 R HA 0.156 4.498 4.340 0.003 0.000 0.199 214 R C -0.121 176.116 176.300 -0.105 0.000 0.958 214 R CA -0.054 55.943 56.100 -0.171 0.000 1.047 214 R CB 0.177 30.292 30.300 -0.309 0.000 0.955 214 R HN 0.055 nan 8.270 nan 0.000 0.481 215 R N 0.591 121.044 120.500 -0.078 0.000 3.525 215 R HA -0.171 4.171 4.340 0.003 0.000 0.276 215 R C -0.793 175.492 176.300 -0.025 0.000 1.116 215 R CA 0.630 56.705 56.100 -0.042 0.000 0.745 215 R CB -2.346 27.935 30.300 -0.032 0.000 1.185 215 R HN 0.292 nan 8.270 nan 0.000 0.454 216 L N 0.899 122.107 121.223 -0.025 0.000 2.305 216 L HA 0.293 4.635 4.340 0.003 0.000 0.281 216 L C 1.124 178.023 176.870 0.048 0.000 1.085 216 L CA -0.667 54.183 54.840 0.016 0.000 0.813 216 L CB 0.809 42.888 42.059 0.032 0.000 1.157 216 L HN -0.101 nan 8.230 nan 0.000 0.436 217 R N 2.010 122.553 120.500 0.071 0.000 2.343 217 R HA 0.197 4.539 4.340 0.003 0.000 0.326 217 R C -0.872 175.580 176.300 0.252 0.000 1.055 217 R CA 0.242 56.415 56.100 0.122 0.000 0.961 217 R CB 0.139 30.472 30.300 0.054 0.000 0.978 217 R HN 0.548 nan 8.270 nan 0.000 0.443 218 T N 5.150 119.843 114.554 0.231 0.000 2.856 218 T HA 0.457 4.808 4.350 0.003 0.000 0.283 218 T C -1.247 173.391 174.700 -0.102 0.000 1.008 218 T CA -0.634 61.524 62.100 0.097 0.000 0.997 218 T CB 1.384 70.270 68.868 0.030 0.000 0.992 218 T HN 0.363 nan 8.240 nan 0.000 0.454 219 L N 3.732 124.684 121.223 -0.451 0.000 2.333 219 L HA 0.703 5.044 4.340 0.003 0.000 0.280 219 L C -1.425 175.190 176.870 -0.427 0.000 1.004 219 L CA -0.593 53.799 54.840 -0.747 0.000 0.820 219 L CB 0.935 42.107 42.059 -1.478 0.000 1.247 219 L HN 0.629 nan 8.230 nan 0.000 0.416 220 I N 5.830 126.207 120.570 -0.322 0.000 2.404 220 I HA 0.433 4.605 4.170 0.003 0.000 0.293 220 I C -0.881 175.121 176.117 -0.192 0.000 0.992 220 I CA -0.456 60.719 61.300 -0.207 0.000 1.149 220 I CB 1.617 39.537 38.000 -0.134 0.000 1.315 220 I HN 0.414 nan 8.210 nan 0.000 0.446 221 L N 6.043 127.183 121.223 -0.140 0.000 2.349 221 L HA 0.746 5.088 4.340 0.003 0.000 0.278 221 L C -0.176 176.765 176.870 0.118 0.000 0.996 221 L CA -0.610 54.206 54.840 -0.040 0.000 0.825 221 L CB 1.798 43.762 42.059 -0.157 0.000 1.243 221 L HN 0.662 nan 8.230 nan 0.000 0.412 222 A N 5.031 127.893 122.820 0.069 0.000 2.317 222 A HA 0.720 5.042 4.320 0.003 0.000 0.327 222 A C -1.900 175.429 177.584 -0.425 0.000 1.178 222 A CA -1.522 50.452 52.037 -0.104 0.000 0.817 222 A CB 0.963 19.886 19.000 -0.128 0.000 1.189 222 A HN 0.538 nan 8.150 nan 0.000 0.489 223 P HA -0.035 nan 4.420 nan 0.000 0.219 223 P C 0.638 177.550 177.300 -0.647 0.000 1.150 223 P CA 1.771 64.143 63.100 -1.213 0.000 0.814 223 P CB 0.026 30.831 31.700 -1.493 0.000 0.787 224 T N -4.953 109.287 114.554 -0.523 0.000 2.865 224 T HA 0.438 4.790 4.350 0.003 0.000 0.294 224 T C 0.964 175.417 174.700 -0.412 0.000 1.119 224 T CA -0.908 60.945 62.100 -0.412 0.000 1.007 224 T CB 1.934 70.564 68.868 -0.397 0.000 1.225 224 T HN -0.216 nan 8.240 nan 0.000 0.515 225 R N 0.013 120.182 120.500 -0.552 0.000 2.152 225 R HA 0.008 4.349 4.340 0.003 0.000 0.232 225 R C 2.198 178.097 176.300 -0.668 0.000 1.117 225 R CA 1.018 56.671 56.100 -0.745 0.000 0.981 225 R CB -0.779 28.692 30.300 -1.381 0.000 0.870 225 R HN 0.508 nan 8.270 nan 0.000 0.451 226 V N 0.405 119.960 119.914 -0.598 0.000 2.255 226 V HA -0.254 3.867 4.120 0.003 0.000 0.247 226 V C 2.282 178.208 176.094 -0.280 0.000 1.051 226 V CA 1.845 63.870 62.300 -0.458 0.000 1.018 226 V CB -0.352 31.257 31.823 -0.357 0.000 0.641 226 V HN 0.130 nan 8.190 nan 0.000 0.445 227 V N 0.201 119.967 119.914 -0.246 0.000 2.343 227 V HA -0.234 3.888 4.120 0.003 0.000 0.247 227 V C 2.698 178.727 176.094 -0.108 0.000 1.051 227 V CA 1.846 64.048 62.300 -0.163 0.000 1.036 227 V CB -1.199 30.507 31.823 -0.195 0.000 0.654 227 V HN 0.563 nan 8.190 nan 0.000 0.451 228 A N 0.124 122.862 122.820 -0.136 0.000 1.940 228 A HA -0.169 4.153 4.320 0.003 0.000 0.219 228 A C 2.405 179.983 177.584 -0.009 0.000 1.176 228 A CA 2.240 54.243 52.037 -0.058 0.000 0.631 228 A CB -0.703 18.246 19.000 -0.085 0.000 0.814 228 A HN 0.584 nan 8.150 nan 0.000 0.446 229 A N -0.629 122.191 122.820 -0.000 0.000 1.929 229 A HA -0.084 4.238 4.320 0.003 0.000 0.216 229 A C 1.938 179.577 177.584 0.093 0.000 1.176 229 A CA 1.468 53.559 52.037 0.090 0.000 0.628 229 A CB -0.344 18.805 19.000 0.248 0.000 0.816 229 A HN 0.465 nan 8.150 nan 0.000 0.444 230 E N -0.209 120.033 120.200 0.071 0.000 2.072 230 E HA -0.165 4.187 4.350 0.003 0.000 0.191 230 E C 2.042 178.666 176.600 0.040 0.000 0.985 230 E CA 1.188 57.622 56.400 0.056 0.000 0.801 230 E CB -0.435 29.279 29.700 0.025 0.000 0.750 230 E HN 0.703 nan 8.360 nan 0.000 0.452 231 M N 0.600 120.222 119.600 0.036 0.000 2.108 231 M HA -0.162 4.320 4.480 0.003 0.000 0.261 231 M C 2.326 178.683 176.300 0.095 0.000 1.066 231 M CA 1.297 56.631 55.300 0.058 0.000 1.107 231 M CB -0.166 32.476 32.600 0.069 0.000 1.356 231 M HN -0.025 nan 8.290 nan 0.000 0.406 232 E N 0.897 121.147 120.200 0.084 0.000 2.106 232 E HA -0.193 4.159 4.350 0.003 0.000 0.192 232 E C 1.564 178.189 176.600 0.042 0.000 0.984 232 E CA 1.357 57.789 56.400 0.053 0.000 0.806 232 E CB -0.036 29.564 29.700 -0.166 0.000 0.750 232 E HN 0.578 nan 8.360 nan 0.000 0.458 233 E N 0.100 120.320 120.200 0.033 0.000 2.110 233 E HA -0.157 4.195 4.350 0.003 0.000 0.193 233 E C 1.953 178.574 176.600 0.034 0.000 0.988 233 E CA 1.025 57.442 56.400 0.029 0.000 0.804 233 E CB -0.094 29.623 29.700 0.029 0.000 0.745 233 E HN 0.279 nan 8.360 nan 0.000 0.458 234 A N 0.592 123.436 122.820 0.040 0.000 1.970 234 A HA -0.014 4.308 4.320 0.003 0.000 0.216 234 A C 1.960 179.568 177.584 0.040 0.000 1.170 234 A CA 0.747 52.804 52.037 0.032 0.000 0.645 234 A CB -0.045 18.970 19.000 0.025 0.000 0.816 234 A HN 0.124 nan 8.150 nan 0.000 0.447 235 L N -1.260 120.006 121.223 0.073 0.000 2.693 235 L HA 0.208 4.550 4.340 0.003 0.000 0.235 235 L C 1.108 178.043 176.870 0.109 0.000 1.127 235 L CA -0.372 54.520 54.840 0.087 0.000 0.914 235 L CB 0.045 42.173 42.059 0.115 0.000 1.193 235 L HN 0.257 nan 8.230 nan 0.000 0.502 236 R N 1.106 121.666 120.500 0.100 0.000 2.486 236 R HA 0.137 4.479 4.340 0.003 0.000 0.303 236 R C 1.062 177.404 176.300 0.071 0.000 0.958 236 R CA 1.327 57.481 56.100 0.092 0.000 1.077 236 R CB 0.094 30.424 30.300 0.050 0.000 0.921 236 R HN 0.339 nan 8.270 nan 0.000 0.406 237 G N 3.502 112.352 108.800 0.083 0.000 2.307 237 G HA2 -0.235 3.727 3.960 0.003 0.000 0.210 237 G HA3 -0.235 3.727 3.960 0.003 0.000 0.210 237 G C 0.060 174.991 174.900 0.052 0.000 1.005 237 G CA -0.219 44.916 45.100 0.058 0.000 0.634 237 G HN 0.498 nan 8.290 nan 0.000 0.496 238 L N 2.883 124.137 121.223 0.052 0.000 2.439 238 L HA 0.365 4.706 4.340 0.003 0.000 0.269 238 L C -1.385 175.502 176.870 0.027 0.000 1.179 238 L CA -1.595 53.262 54.840 0.029 0.000 0.828 238 L CB 0.438 42.505 42.059 0.014 0.000 1.106 238 L HN 0.022 nan 8.230 nan 0.000 0.467 239 P HA 0.116 nan 4.420 nan 0.000 0.252 239 P C -0.822 176.457 177.300 -0.034 0.000 1.694 239 P CA 0.313 63.416 63.100 0.006 0.000 1.163 239 P CB -0.394 31.310 31.700 0.006 0.000 1.934 240 I N 2.313 122.837 120.570 -0.076 0.000 2.404 240 I HA 0.356 4.527 4.170 0.003 0.000 0.293 240 I C 0.748 176.714 176.117 -0.250 0.000 0.992 240 I CA -1.165 59.983 61.300 -0.253 0.000 1.149 240 I CB 2.091 39.758 38.000 -0.555 0.000 1.315 240 I HN 0.100 nan 8.210 nan 0.000 0.446 241 R N 5.627 126.007 120.500 -0.200 0.000 2.210 241 R HA 0.245 4.586 4.340 0.003 0.000 0.338 241 R C -1.589 174.587 176.300 -0.206 0.000 1.062 241 R CA -0.022 56.010 56.100 -0.115 0.000 0.902 241 R CB -0.009 30.271 30.300 -0.034 0.000 1.050 241 R HN 0.359 nan 8.270 nan 0.000 0.461 242 Y N 3.326 123.608 120.300 -0.030 0.000 2.383 242 Y HA 0.184 4.736 4.550 0.003 0.000 0.344 242 Y C 0.387 176.250 175.900 -0.061 0.000 0.986 242 Y CA -0.108 57.971 58.100 -0.036 0.000 1.175 242 Y CB 1.742 40.191 38.460 -0.018 0.000 1.152 242 Y HN 0.493 nan 8.280 nan 0.000 0.511 243 Q N 2.674 122.524 119.800 0.084 0.000 2.553 243 Q HA 0.203 4.545 4.340 0.003 0.000 0.395 243 Q C -0.410 175.610 176.000 0.033 0.000 0.971 243 Q CA -0.300 55.522 55.803 0.031 0.000 1.090 243 Q CB 1.045 29.789 28.738 0.011 0.000 1.328 243 Q HN 0.570 nan 8.270 nan 0.000 0.413 244 T N -0.682 113.900 114.554 0.047 0.000 3.032 244 T HA 0.288 4.640 4.350 0.003 0.000 0.312 244 T C -2.215 172.486 174.700 0.002 0.000 1.078 244 T CA -1.841 60.264 62.100 0.007 0.000 1.028 244 T CB 1.338 70.199 68.868 -0.011 0.000 1.091 244 T HN -0.045 nan 8.240 nan 0.000 0.457 245 P HA 0.043 nan 4.420 nan 0.000 0.229 245 P C 1.140 178.465 177.300 0.041 0.000 1.150 245 P CA 0.545 63.653 63.100 0.013 0.000 0.765 245 P CB -0.039 31.668 31.700 0.012 0.000 0.783 246 A N -0.583 122.247 122.820 0.017 0.000 2.119 246 A HA 0.119 4.440 4.320 0.003 0.000 0.217 246 A C 1.052 178.670 177.584 0.056 0.000 1.153 246 A CA 0.803 52.906 52.037 0.110 0.000 0.692 246 A CB -0.173 18.816 19.000 -0.019 0.000 0.799 246 A HN 0.139 nan 8.150 nan 0.000 0.458 247 V N 0.316 120.207 119.914 -0.039 0.000 2.686 247 V HA 0.299 4.421 4.120 0.003 0.000 0.306 247 V C -0.982 175.055 176.094 -0.095 0.000 1.065 247 V CA -0.905 61.298 62.300 -0.161 0.000 0.894 247 V CB 2.017 33.541 31.823 -0.498 0.000 1.004 247 V HN 0.375 nan 8.190 nan 0.000 0.424 248 K N 2.776 123.130 120.400 -0.077 0.000 2.274 248 K HA 0.860 5.182 4.320 0.003 0.000 0.262 248 K C -0.694 175.905 176.600 -0.002 0.000 0.961 248 K CA -0.334 55.946 56.287 -0.012 0.000 0.833 248 K CB 1.880 34.385 32.500 0.008 0.000 1.102 248 K HN 0.675 nan 8.250 nan 0.000 0.436 249 S N 1.237 116.982 115.700 0.074 0.000 2.643 249 S HA 0.314 4.786 4.470 0.003 0.000 0.270 249 S C -1.718 173.001 174.600 0.197 0.000 1.166 249 S CA -0.927 57.353 58.200 0.134 0.000 0.815 249 S CB 1.710 65.046 63.200 0.227 0.000 1.139 249 S HN 0.544 nan 8.310 nan 0.000 0.472 250 D N 0.983 121.496 120.400 0.188 0.000 2.308 250 D HA 0.597 5.238 4.640 0.003 0.000 0.242 250 D C -0.612 175.809 176.300 0.202 0.000 1.059 250 D CA 0.633 54.759 54.000 0.210 0.000 0.830 250 D CB 0.609 41.464 40.800 0.091 0.000 1.161 250 D HN 0.704 nan 8.370 nan 0.000 0.494 251 H N 1.166 120.274 119.070 0.062 0.000 3.060 251 H HA -0.167 4.388 4.556 -0.001 0.000 0.338 251 H C 0.161 175.511 175.328 0.036 0.000 1.327 251 H CA 0.796 56.874 56.048 0.051 0.000 1.227 251 H CB -1.613 28.188 29.762 0.064 0.000 1.481 251 H HN 0.367 nan 8.280 nan 0.000 0.450 252 T N -2.551 112.013 114.554 0.017 0.000 3.065 252 T HA 0.428 4.779 4.350 0.003 0.000 0.252 252 T C 2.051 176.722 174.700 -0.049 0.000 1.099 252 T CA 0.656 62.724 62.100 -0.053 0.000 1.063 252 T CB 0.585 69.448 68.868 -0.008 0.000 0.948 252 T HN 1.386 nan 8.240 nan 0.000 0.506 253 G N 1.900 110.718 108.800 0.030 0.000 2.307 253 G HA2 -0.228 3.734 3.960 0.003 0.000 0.210 253 G HA3 -0.228 3.734 3.960 0.003 0.000 0.210 253 G C 0.953 175.886 174.900 0.055 0.000 1.005 253 G CA -0.068 45.065 45.100 0.055 0.000 0.634 253 G HN 0.488 nan 8.290 nan 0.000 0.496 254 R N 0.853 121.375 120.500 0.037 0.000 2.427 254 R HA 0.346 4.688 4.340 0.003 0.000 0.262 254 R C 0.009 176.325 176.300 0.027 0.000 0.943 254 R CA -0.168 55.947 56.100 0.026 0.000 1.081 254 R CB 0.293 30.601 30.300 0.013 0.000 1.166 254 R HN 0.401 nan 8.270 nan 0.000 0.534 255 E N 0.937 121.160 120.200 0.039 0.000 2.502 255 E HA -0.096 4.256 4.350 0.003 0.000 0.261 255 E C 0.932 177.547 176.600 0.025 0.000 0.974 255 E CA 0.350 56.766 56.400 0.027 0.000 0.936 255 E CB 0.458 30.173 29.700 0.026 0.000 0.926 255 E HN 0.330 nan 8.360 nan 0.000 0.459 256 I N -0.839 119.742 120.570 0.018 0.000 4.018 256 I HA 0.223 4.395 4.170 0.003 0.000 0.337 256 I C -0.353 175.795 176.117 0.052 0.000 1.327 256 I CA -0.292 61.028 61.300 0.032 0.000 1.100 256 I CB 0.644 38.656 38.000 0.020 0.000 1.025 256 I HN 0.025 nan 8.210 nan 0.000 0.396 257 V N 2.440 122.363 119.914 0.016 0.000 2.409 257 V HA 0.457 4.578 4.120 0.003 0.000 0.291 257 V C -1.017 175.043 176.094 -0.057 0.000 1.020 257 V CA -0.456 61.834 62.300 -0.017 0.000 0.848 257 V CB 1.516 33.300 31.823 -0.064 0.000 0.990 257 V HN 0.136 nan 8.190 nan 0.000 0.430 258 D N 3.978 124.350 120.400 -0.047 0.000 2.256 258 D HA 0.613 5.254 4.640 0.003 0.000 0.246 258 D C -0.766 175.420 176.300 -0.191 0.000 1.042 258 D CA -0.195 53.754 54.000 -0.085 0.000 0.841 258 D CB 2.915 43.749 40.800 0.058 0.000 1.223 258 D HN 0.402 nan 8.370 nan 0.000 0.470 259 L N 3.459 124.563 121.223 -0.197 0.000 2.381 259 L HA 0.574 4.915 4.340 0.003 0.000 0.274 259 L C -0.784 176.054 176.870 -0.052 0.000 0.988 259 L CA -0.339 54.405 54.840 -0.160 0.000 0.824 259 L CB 0.942 42.869 42.059 -0.220 0.000 1.263 259 L HN 0.467 nan 8.230 nan 0.000 0.410 260 M N 2.987 122.557 119.600 -0.050 0.000 2.813 260 M HA 0.497 4.979 4.480 0.003 0.000 0.270 260 M C -1.502 174.800 176.300 0.003 0.000 1.267 260 M CA -0.755 54.541 55.300 -0.006 0.000 0.822 260 M CB 1.681 34.289 32.600 0.012 0.000 1.671 260 M HN 0.414 nan 8.290 nan 0.000 0.468 261 C N 1.272 120.578 119.300 0.011 0.000 2.520 261 C HA 0.301 4.763 4.460 0.003 0.000 0.376 261 C C 1.826 176.902 174.990 0.144 0.000 1.268 261 C CA -0.020 59.008 59.018 0.016 0.000 2.414 261 C CB -0.251 27.454 27.740 -0.059 0.000 2.521 261 C HN 0.939 nan 8.230 nan 0.000 0.618 262 H N 1.147 120.218 119.070 0.001 0.000 2.289 262 H HA -0.243 4.315 4.556 0.003 0.000 0.294 262 H C 2.142 177.510 175.328 0.067 0.000 1.095 262 H CA 1.597 57.674 56.048 0.049 0.000 1.256 262 H CB -0.061 29.748 29.762 0.079 0.000 1.359 262 H HN 0.813 nan 8.280 nan 0.000 0.487 263 A N 0.685 123.606 122.820 0.169 0.000 1.933 263 A HA -0.179 4.143 4.320 0.003 0.000 0.218 263 A C 2.488 180.091 177.584 0.031 0.000 1.175 263 A CA 1.967 54.039 52.037 0.058 0.000 0.628 263 A CB -0.919 18.091 19.000 0.016 0.000 0.814 263 A HN 0.396 nan 8.150 nan 0.000 0.444 264 T N -0.481 114.103 114.554 0.051 0.000 2.665 264 T HA -0.202 4.149 4.350 0.003 0.000 0.268 264 T C 1.617 176.366 174.700 0.081 0.000 1.035 264 T CA 1.755 63.882 62.100 0.044 0.000 1.151 264 T CB -0.446 68.450 68.868 0.047 0.000 0.862 264 T HN 0.469 nan 8.240 nan 0.000 0.438 265 F N 2.115 122.037 119.950 -0.047 0.000 2.095 265 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 265 F C 2.495 178.228 175.800 -0.112 0.000 1.104 265 F CA 1.419 59.374 58.000 -0.076 0.000 1.232 265 F CB -1.113 37.832 39.000 -0.092 0.000 0.987 265 F HN 0.084 nan 8.300 nan 0.000 0.475 266 T N -0.558 113.869 114.554 -0.212 0.000 2.746 266 T HA -0.187 4.165 4.350 0.003 0.000 0.267 266 T C 1.927 176.472 174.700 -0.258 0.000 1.039 266 T CA 2.042 63.959 62.100 -0.307 0.000 1.142 266 T CB -0.710 68.066 68.868 -0.153 0.000 0.866 266 T HN 0.297 nan 8.240 nan 0.000 0.444 267 T N 2.168 116.623 114.554 -0.165 0.000 2.684 267 T HA -0.116 4.236 4.350 0.003 0.000 0.267 267 T C 2.209 176.821 174.700 -0.147 0.000 1.036 267 T CA 0.960 62.975 62.100 -0.142 0.000 1.148 267 T CB -0.165 68.646 68.868 -0.094 0.000 0.863 267 T HN 0.284 nan 8.240 nan 0.000 0.436 268 R N 0.784 121.198 120.500 -0.143 0.000 2.091 268 R HA 0.006 4.348 4.340 0.003 0.000 0.238 268 R C 2.526 178.707 176.300 -0.199 0.000 1.136 268 R CA 1.031 57.055 56.100 -0.126 0.000 0.959 268 R CB -1.016 29.254 30.300 -0.050 0.000 0.856 268 R HN 0.422 nan 8.270 nan 0.000 0.437 269 L N 0.619 121.616 121.223 -0.377 0.000 2.079 269 L HA -0.177 4.165 4.340 0.003 0.000 0.210 269 L C 2.394 179.153 176.870 -0.186 0.000 1.081 269 L CA 1.153 55.752 54.840 -0.402 0.000 0.752 269 L CB -0.383 41.260 42.059 -0.693 0.000 0.896 269 L HN 0.153 nan 8.230 nan 0.000 0.433 270 L N -1.074 120.053 121.223 -0.160 0.000 2.341 270 L HA -0.008 4.334 4.340 0.003 0.000 0.214 270 L C 1.825 178.661 176.870 -0.058 0.000 1.115 270 L CA 0.024 54.816 54.840 -0.081 0.000 0.820 270 L CB -0.136 41.850 42.059 -0.122 0.000 0.944 270 L HN 0.316 nan 8.230 nan 0.000 0.452 271 S N -2.173 113.480 115.700 -0.077 0.000 2.607 271 S HA 0.117 4.589 4.470 0.003 0.000 0.272 271 S C 1.365 175.942 174.600 -0.038 0.000 1.166 271 S CA 0.150 58.314 58.200 -0.060 0.000 1.021 271 S CB 1.353 64.513 63.200 -0.066 0.000 1.113 271 S HN 0.041 nan 8.310 nan 0.000 0.531 272 S N 0.694 116.374 115.700 -0.033 0.000 2.361 272 S HA 0.007 4.478 4.470 0.003 0.000 0.214 272 S C 1.018 175.607 174.600 -0.018 0.000 1.034 272 S CA 1.487 59.673 58.200 -0.023 0.000 1.025 272 S CB -1.723 61.465 63.200 -0.020 0.000 0.996 272 S HN 1.111 nan 8.310 nan 0.000 0.422 273 T N 1.257 115.802 114.554 -0.016 0.000 2.939 273 T HA 0.173 4.525 4.350 0.003 0.000 0.319 273 T C 0.069 174.764 174.700 -0.008 0.000 1.082 273 T CA -0.300 61.795 62.100 -0.008 0.000 1.133 273 T CB 0.294 69.161 68.868 -0.002 0.000 1.019 273 T HN 0.443 nan 8.240 nan 0.000 0.548 274 R N 1.131 121.630 120.500 -0.001 0.000 2.459 274 R HA 0.496 4.838 4.340 0.003 0.000 0.281 274 R C 0.244 176.551 176.300 0.012 0.000 1.050 274 R CA -0.823 55.280 56.100 0.006 0.000 1.055 274 R CB 0.677 30.983 30.300 0.009 0.000 1.045 274 R HN 0.764 nan 8.270 nan 0.000 0.495 275 V N 1.920 121.852 119.914 0.030 0.000 2.834 275 V HA 0.455 4.577 4.120 0.003 0.000 0.301 275 V C -2.149 173.925 176.094 -0.034 0.000 1.066 275 V CA -1.822 60.520 62.300 0.069 0.000 1.052 275 V CB 0.500 32.456 31.823 0.221 0.000 1.021 275 V HN 0.733 nan 8.190 nan 0.000 0.480 276 P HA 0.105 nan 4.420 nan 0.000 0.268 276 P C -0.383 176.633 177.300 -0.473 0.000 1.208 276 P CA -0.037 62.804 63.100 -0.431 0.000 0.777 276 P CB 0.161 31.398 31.700 -0.771 0.000 0.875 277 N N 2.007 120.543 118.700 -0.274 0.000 2.968 277 N HA 0.046 4.788 4.740 0.003 0.000 0.271 277 N C -0.805 174.649 175.510 -0.095 0.000 1.174 277 N CA -0.105 52.880 53.050 -0.108 0.000 1.096 277 N CB -0.794 37.676 38.487 -0.028 0.000 1.403 277 N HN 0.290 nan 8.380 nan 0.000 0.522 278 Y N 0.873 121.229 120.300 0.094 0.000 2.620 278 Y HA -0.034 4.521 4.550 0.009 0.000 0.330 278 Y C 1.744 177.672 175.900 0.047 0.000 1.186 278 Y CA 0.238 58.372 58.100 0.056 0.000 1.467 278 Y CB 0.442 38.923 38.460 0.036 0.000 1.262 278 Y HN 0.423 nan 8.280 nan 0.000 0.550 279 N N 1.585 120.397 118.700 0.186 0.000 2.395 279 N HA 0.067 4.809 4.740 0.003 0.000 0.175 279 N C -0.837 174.743 175.510 0.116 0.000 1.029 279 N CA 0.134 53.255 53.050 0.119 0.000 0.897 279 N CB 0.376 38.915 38.487 0.086 0.000 0.991 279 N HN 0.331 nan 8.380 nan 0.000 0.441 280 L N 0.998 122.299 121.223 0.129 0.000 2.410 280 L HA 0.535 4.877 4.340 0.003 0.000 0.270 280 L C -1.799 175.070 176.870 -0.002 0.000 0.983 280 L CA -0.529 54.358 54.840 0.077 0.000 0.822 280 L CB 1.803 43.942 42.059 0.132 0.000 1.285 280 L HN -0.099 nan 8.230 nan 0.000 0.409 281 I N 5.491 126.028 120.570 -0.055 0.000 2.439 281 I HA 0.439 4.611 4.170 0.003 0.000 0.285 281 I C -0.993 175.063 176.117 -0.102 0.000 1.021 281 I CA -0.751 60.465 61.300 -0.140 0.000 1.091 281 I CB 2.063 39.989 38.000 -0.123 0.000 1.242 281 I HN 0.206 nan 8.210 nan 0.000 0.439 282 V N 7.022 126.865 119.914 -0.118 0.000 2.313 282 V HA 0.364 4.486 4.120 0.003 0.000 0.278 282 V C 0.017 176.074 176.094 -0.062 0.000 1.017 282 V CA -0.430 61.832 62.300 -0.064 0.000 0.823 282 V CB 1.462 33.247 31.823 -0.063 0.000 1.010 282 V HN 0.713 nan 8.190 nan 0.000 0.443 283 M N 4.442 124.050 119.600 0.013 0.000 2.055 283 M HA 0.430 4.912 4.480 0.003 0.000 0.347 283 M C -0.476 175.810 176.300 -0.023 0.000 1.123 283 M CA -0.485 54.762 55.300 -0.088 0.000 1.035 283 M CB 0.684 33.105 32.600 -0.299 0.000 1.484 283 M HN 0.633 nan 8.290 nan 0.000 0.428 284 D N 3.989 124.403 120.400 0.023 0.000 2.341 284 D HA 0.064 4.705 4.640 0.003 0.000 0.245 284 D C -0.219 176.118 176.300 0.062 0.000 1.106 284 D CA 0.980 55.000 54.000 0.034 0.000 0.905 284 D CB 0.777 41.581 40.800 0.007 0.000 1.202 284 D HN 0.666 nan 8.370 nan 0.000 0.426 285 E N 1.227 121.446 120.200 0.032 0.000 2.271 285 E HA -0.204 4.148 4.350 0.003 0.000 0.223 285 E C -0.098 176.474 176.600 -0.047 0.000 1.223 285 E CA 0.757 57.160 56.400 0.006 0.000 0.704 285 E CB -1.970 27.624 29.700 -0.176 0.000 1.194 285 E HN 0.484 nan 8.360 nan 0.000 0.375 286 A N 0.976 123.784 122.820 -0.019 0.000 2.265 286 A HA -0.080 4.242 4.320 0.003 0.000 0.213 286 A C 1.485 179.004 177.584 -0.109 0.000 1.255 286 A CA 0.973 52.874 52.037 -0.227 0.000 0.862 286 A CB -0.586 18.165 19.000 -0.416 0.000 0.852 286 A HN 0.572 nan 8.150 nan 0.000 0.484 287 H N -3.561 115.528 119.070 0.032 0.000 2.705 287 H HA 0.166 4.724 4.556 0.004 0.000 0.269 287 H C 0.367 175.761 175.328 0.110 0.000 0.998 287 H CA -0.715 55.381 56.048 0.079 0.000 1.193 287 H CB -0.637 29.170 29.762 0.075 0.000 1.485 287 H HN 0.401 nan 8.280 nan 0.000 0.521 288 F N 4.576 124.108 119.950 -0.697 0.000 2.580 288 F HA -0.091 4.437 4.527 0.002 0.000 0.398 288 F C 1.246 176.853 175.800 -0.322 0.000 1.023 288 F CA 0.616 58.312 58.000 -0.507 0.000 1.188 288 F CB 0.948 39.724 39.000 -0.374 0.000 1.005 288 F HN 0.189 nan 8.300 nan 0.000 0.546 289 T N 0.812 115.040 114.554 -0.543 0.000 3.107 289 T HA -0.035 4.317 4.350 0.003 0.000 0.249 289 T C 0.549 174.571 174.700 -1.130 0.000 1.096 289 T CA -0.350 61.201 62.100 -0.915 0.000 1.012 289 T CB -0.334 67.891 68.868 -1.072 0.000 0.977 289 T HN 0.627 nan 8.240 nan 0.000 0.527 290 D N 3.402 123.051 120.400 -1.251 0.000 2.533 290 D HA -0.007 4.635 4.640 0.003 0.000 0.236 290 D C -1.100 174.832 176.300 -0.614 0.000 1.137 290 D CA -1.229 52.194 54.000 -0.962 0.000 0.867 290 D CB 1.546 41.556 40.800 -1.317 0.000 1.170 290 D HN 0.090 nan 8.370 nan 0.000 0.474 291 P HA -0.136 nan 4.420 nan 0.000 0.218 291 P C 1.559 178.749 177.300 -0.183 0.000 1.148 291 P CA 0.754 63.703 63.100 -0.252 0.000 0.822 291 P CB 0.025 31.638 31.700 -0.145 0.000 0.784 292 C N -0.652 118.542 119.300 -0.177 0.000 2.435 292 C HA -0.037 4.425 4.460 0.003 0.000 0.279 292 C C 3.226 178.168 174.990 -0.081 0.000 1.321 292 C CA 1.538 60.490 59.018 -0.110 0.000 1.752 292 C CB -1.894 25.795 27.740 -0.084 0.000 1.959 292 C HN 0.314 nan 8.230 nan 0.000 0.500 293 S N 0.273 115.897 115.700 -0.125 0.000 2.371 293 S HA -0.105 4.366 4.470 0.003 0.000 0.224 293 S C 1.863 176.395 174.600 -0.113 0.000 1.029 293 S CA 1.618 59.787 58.200 -0.053 0.000 0.978 293 S CB -0.131 63.076 63.200 0.012 0.000 0.833 293 S HN 0.403 nan 8.310 nan 0.000 0.466 294 V N 2.235 122.063 119.914 -0.144 0.000 2.295 294 V HA -0.133 3.989 4.120 0.003 0.000 0.246 294 V C 2.866 178.974 176.094 0.023 0.000 1.049 294 V CA 1.792 64.066 62.300 -0.044 0.000 1.024 294 V CB -1.381 30.419 31.823 -0.037 0.000 0.648 294 V HN 0.593 nan 8.190 nan 0.000 0.447 295 A N 0.092 122.912 122.820 -0.000 0.000 1.908 295 A HA -0.170 4.152 4.320 0.003 0.000 0.218 295 A C 2.449 180.066 177.584 0.054 0.000 1.181 295 A CA 2.297 54.352 52.037 0.030 0.000 0.627 295 A CB -0.890 18.106 19.000 -0.007 0.000 0.818 295 A HN 0.589 nan 8.150 nan 0.000 0.445 296 A N -0.287 122.546 122.820 0.023 0.000 1.883 296 A HA -0.211 4.110 4.320 0.003 0.000 0.217 296 A C 2.246 179.915 177.584 0.141 0.000 1.186 296 A CA 1.681 53.773 52.037 0.091 0.000 0.624 296 A CB -0.525 18.523 19.000 0.081 0.000 0.822 296 A HN 0.551 nan 8.150 nan 0.000 0.444 297 R N -0.986 119.517 120.500 0.006 0.000 2.120 297 R HA -0.110 4.232 4.340 0.003 0.000 0.234 297 R C 2.346 178.760 176.300 0.190 0.000 1.123 297 R CA 0.982 57.079 56.100 -0.006 0.000 0.975 297 R CB -0.559 29.604 30.300 -0.227 0.000 0.866 297 R HN 0.567 nan 8.270 nan 0.000 0.446 298 G N 0.043 108.962 108.800 0.199 0.000 2.421 298 G HA2 -0.328 3.633 3.960 0.003 0.000 0.216 298 G HA3 -0.328 3.633 3.960 0.003 0.000 0.216 298 G C 1.233 176.252 174.900 0.199 0.000 1.171 298 G CA 0.578 45.803 45.100 0.209 0.000 0.775 298 G HN 0.344 nan 8.290 nan 0.000 0.543 299 Y N 1.227 121.583 120.300 0.094 0.000 2.128 299 Y HA -0.117 4.434 4.550 0.002 0.000 0.284 299 Y C 2.609 178.593 175.900 0.139 0.000 1.154 299 Y CA 1.617 59.776 58.100 0.098 0.000 1.149 299 Y CB -0.127 38.380 38.460 0.079 0.000 0.976 299 Y HN 0.189 nan 8.280 nan 0.000 0.505 300 I N -0.338 120.430 120.570 0.331 0.000 2.202 300 I HA -0.318 3.854 4.170 0.003 0.000 0.242 300 I C 2.645 178.805 176.117 0.071 0.000 1.091 300 I CA 1.609 63.051 61.300 0.237 0.000 1.368 300 I CB -0.694 37.492 38.000 0.310 0.000 1.058 300 I HN 0.318 nan 8.210 nan 0.000 0.410 301 S N -0.433 115.331 115.700 0.106 0.000 2.419 301 S HA -0.169 4.303 4.470 0.003 0.000 0.233 301 S C 1.944 176.561 174.600 0.028 0.000 1.016 301 S CA 1.713 59.951 58.200 0.062 0.000 0.974 301 S CB -0.871 62.473 63.200 0.240 0.000 0.786 301 S HN 0.370 nan 8.310 nan 0.000 0.492 302 T N 2.427 116.980 114.554 -0.002 0.000 2.737 302 T HA 0.025 4.377 4.350 0.003 0.000 0.265 302 T C 2.079 176.713 174.700 -0.111 0.000 1.038 302 T CA 1.085 63.145 62.100 -0.065 0.000 1.144 302 T CB -0.208 68.597 68.868 -0.105 0.000 0.866 302 T HN 0.315 nan 8.240 nan 0.000 0.434 303 R N 0.940 121.333 120.500 -0.178 0.000 2.096 303 R HA -0.063 4.279 4.340 0.003 0.000 0.240 303 R C 2.475 178.738 176.300 -0.063 0.000 1.139 303 R CA 0.926 56.946 56.100 -0.133 0.000 0.952 303 R CB -1.526 28.709 30.300 -0.108 0.000 0.854 303 R HN 0.335 nan 8.270 nan 0.000 0.436 304 V N 1.097 120.976 119.914 -0.058 0.000 2.261 304 V HA -0.240 3.882 4.120 0.003 0.000 0.246 304 V C 2.433 178.502 176.094 -0.041 0.000 1.047 304 V CA 2.060 64.326 62.300 -0.056 0.000 1.015 304 V CB -0.545 31.221 31.823 -0.094 0.000 0.642 304 V HN 0.361 nan 8.190 nan 0.000 0.446 305 E N -0.358 119.822 120.200 -0.033 0.000 2.118 305 E HA -0.241 4.110 4.350 0.003 0.000 0.195 305 E C 2.168 178.755 176.600 -0.021 0.000 0.992 305 E CA 1.512 57.899 56.400 -0.020 0.000 0.804 305 E CB -0.163 29.532 29.700 -0.008 0.000 0.741 305 E HN 0.551 nan 8.360 nan 0.000 0.458 306 M N -1.150 118.432 119.600 -0.029 0.000 2.549 306 M HA 0.012 4.494 4.480 0.003 0.000 0.260 306 M C 1.278 177.568 176.300 -0.017 0.000 1.076 306 M CA 1.020 56.305 55.300 -0.024 0.000 1.090 306 M CB 0.372 32.952 32.600 -0.032 0.000 1.418 306 M HN 0.341 nan 8.290 nan 0.000 0.486 307 G N 0.350 109.139 108.800 -0.018 0.000 2.137 307 G HA2 -0.198 3.764 3.960 0.003 0.000 0.237 307 G HA3 -0.198 3.764 3.960 0.003 0.000 0.237 307 G C 0.478 175.375 174.900 -0.004 0.000 1.002 307 G CA 0.146 45.240 45.100 -0.010 0.000 0.702 307 G HN 0.473 nan 8.290 nan 0.000 0.515 308 E N -0.578 119.617 120.200 -0.007 0.000 2.452 308 E HA 0.487 4.839 4.350 0.003 0.000 0.197 308 E C 1.127 177.740 176.600 0.023 0.000 1.022 308 E CA 1.063 57.467 56.400 0.006 0.000 0.890 308 E CB 0.779 30.479 29.700 0.000 0.000 0.918 308 E HN 1.294 nan 8.360 nan 0.000 0.496 309 A N 0.271 123.099 122.820 0.013 0.000 2.601 309 A HA 0.713 5.034 4.320 0.003 0.000 0.291 309 A C -1.444 176.135 177.584 -0.007 0.000 1.075 309 A CA -0.206 51.846 52.037 0.025 0.000 0.671 309 A CB 1.240 20.269 19.000 0.049 0.000 1.277 309 A HN 0.032 nan 8.150 nan 0.000 0.417 310 A N -0.054 122.763 122.820 -0.005 0.000 2.324 310 A HA 0.921 5.242 4.320 0.003 0.000 0.330 310 A C 0.074 177.600 177.584 -0.097 0.000 1.165 310 A CA 0.094 52.098 52.037 -0.056 0.000 0.813 310 A CB 0.989 19.968 19.000 -0.034 0.000 1.197 310 A HN 2.503 nan 8.150 nan 0.000 0.484 311 A N 1.500 124.207 122.820 -0.188 0.000 2.401 311 A HA 0.792 5.114 4.320 0.003 0.000 0.310 311 A C -0.955 176.435 177.584 -0.323 0.000 1.075 311 A CA -0.421 51.459 52.037 -0.261 0.000 0.746 311 A CB 0.884 19.639 19.000 -0.408 0.000 1.277 311 A HN 0.749 nan 8.150 nan 0.000 0.425 312 I N 1.919 122.352 120.570 -0.229 0.000 2.439 312 I HA 0.378 4.549 4.170 0.003 0.000 0.285 312 I C -1.438 174.708 176.117 0.048 0.000 1.021 312 I CA -0.188 61.014 61.300 -0.164 0.000 1.091 312 I CB 1.586 39.506 38.000 -0.134 0.000 1.242 312 I HN 0.431 nan 8.210 nan 0.000 0.439 313 F N 6.496 126.369 119.950 -0.127 0.000 2.385 313 F HA 0.532 5.060 4.527 0.002 0.000 0.360 313 F C 0.137 175.904 175.800 -0.055 0.000 1.122 313 F CA -1.183 56.746 58.000 -0.118 0.000 1.090 313 F CB 1.162 40.064 39.000 -0.163 0.000 1.150 313 F HN 0.232 nan 8.300 nan 0.000 0.472 314 M N 2.999 122.682 119.600 0.138 0.000 2.268 314 M HA 0.557 5.039 4.480 0.003 0.000 0.344 314 M C -0.049 176.308 176.300 0.094 0.000 1.106 314 M CA -0.300 55.049 55.300 0.082 0.000 1.010 314 M CB 2.277 34.900 32.600 0.038 0.000 1.649 314 M HN 0.578 nan 8.290 nan 0.000 0.443 315 T N 0.652 115.264 114.554 0.097 0.000 3.128 315 T HA 0.473 4.825 4.350 0.003 0.000 0.363 315 T C -0.081 174.645 174.700 0.045 0.000 1.610 315 T CA -0.163 62.009 62.100 0.120 0.000 1.126 315 T CB 1.244 70.273 68.868 0.270 0.000 1.416 315 T HN 0.723 nan 8.240 nan 0.000 0.480 316 A N 2.324 125.141 122.820 -0.005 0.000 2.167 316 A HA 0.319 4.641 4.320 0.003 0.000 0.214 316 A C 1.181 178.720 177.584 -0.075 0.000 1.151 316 A CA 1.286 53.304 52.037 -0.031 0.000 0.735 316 A CB -0.330 18.652 19.000 -0.030 0.000 0.802 316 A HN 1.273 nan 8.150 nan 0.000 0.467 317 T N -1.414 113.048 114.554 -0.153 0.000 3.418 317 T HA 0.427 4.779 4.350 0.003 0.000 0.315 317 T C -3.007 171.632 174.700 -0.101 0.000 1.447 317 T CA -1.769 60.214 62.100 -0.194 0.000 1.641 317 T CB 1.163 69.808 68.868 -0.372 0.000 0.904 317 T HN 0.079 nan 8.240 nan 0.000 0.640 318 P HA 0.207 nan 4.420 nan 0.000 0.271 318 P C -1.891 175.471 177.300 0.103 0.000 1.233 318 P CA -1.014 62.154 63.100 0.112 0.000 0.789 318 P CB 0.212 31.982 31.700 0.115 0.000 0.951 319 P HA -0.306 nan 4.420 nan 0.000 0.221 319 P C 1.427 178.755 177.300 0.046 0.000 1.151 319 P CA 2.437 65.599 63.100 0.105 0.000 0.843 319 P CB -0.590 31.158 31.700 0.080 0.000 0.778 320 G N -0.976 107.846 108.800 0.036 0.000 3.652 320 G HA2 -0.351 3.611 3.960 0.003 0.000 0.270 320 G HA3 -0.351 3.611 3.960 0.003 0.000 0.270 320 G C 0.310 175.214 174.900 0.006 0.000 0.886 320 G CA 1.229 46.337 45.100 0.014 0.000 0.746 320 G HN 0.464 nan 8.290 nan 0.000 1.316 321 S N -0.629 115.072 115.700 0.002 0.000 2.720 321 S HA 0.473 4.944 4.470 0.003 0.000 0.278 321 S C 0.253 174.837 174.600 -0.026 0.000 1.172 321 S CA -0.029 58.161 58.200 -0.016 0.000 1.019 321 S CB 1.388 64.568 63.200 -0.033 0.000 1.049 321 S HN 0.957 nan 8.310 nan 0.000 0.483 322 I N 0.500 121.051 120.570 -0.030 0.000 4.439 322 I HA 0.480 4.652 4.170 0.003 0.000 0.331 322 I C 0.140 176.226 176.117 -0.051 0.000 1.345 322 I CA -0.195 61.085 61.300 -0.032 0.000 1.193 322 I CB 0.181 38.173 38.000 -0.013 0.000 1.221 322 I HN 0.376 nan 8.210 nan 0.000 0.429 323 D N 3.645 124.010 120.400 -0.058 0.000 2.380 323 D HA 0.313 4.955 4.640 0.003 0.000 0.230 323 D C -1.713 174.488 176.300 -0.164 0.000 1.154 323 D CA -2.237 51.727 54.000 -0.060 0.000 0.859 323 D CB 1.658 42.447 40.800 -0.019 0.000 1.045 323 D HN 0.022 nan 8.370 nan 0.000 0.495 324 P HA 0.099 nan 4.420 nan 0.000 0.241 324 P C -0.319 176.459 177.300 -0.869 0.000 1.191 324 P CA 0.301 63.014 63.100 -0.645 0.000 0.771 324 P CB 0.009 31.168 31.700 -0.902 0.000 0.929 325 F N 1.439 121.287 119.950 -0.171 0.000 2.471 325 F HA 0.368 4.897 4.527 0.003 0.000 0.318 325 F C -1.932 173.792 175.800 -0.127 0.000 1.308 325 F CA -2.533 55.364 58.000 -0.171 0.000 1.162 325 F CB 0.193 39.112 39.000 -0.135 0.000 1.383 325 F HN -0.120 nan 8.300 nan 0.000 0.552 326 P HA 0.053 nan 4.420 nan 0.000 0.279 326 P C -0.485 176.787 177.300 -0.046 0.000 1.282 326 P CA -0.528 62.557 63.100 -0.025 0.000 0.788 326 P CB 0.858 32.534 31.700 -0.040 0.000 1.139 327 Q N 0.305 120.045 119.800 -0.100 0.000 2.392 327 Q HA 0.278 4.620 4.340 0.003 0.000 0.262 327 Q C -0.466 175.340 176.000 -0.323 0.000 1.003 327 Q CA -0.089 55.568 55.803 -0.244 0.000 0.888 327 Q CB 0.285 28.799 28.738 -0.374 0.000 1.260 327 Q HN 0.558 nan 8.270 nan 0.000 0.435 328 S N 2.405 117.949 115.700 -0.260 0.000 2.634 328 S HA 0.377 4.848 4.470 0.003 0.000 0.296 328 S C 0.190 174.738 174.600 -0.088 0.000 1.104 328 S CA -0.964 57.165 58.200 -0.117 0.000 0.920 328 S CB 1.283 64.473 63.200 -0.016 0.000 1.111 328 S HN 0.746 nan 8.310 nan 0.000 0.493 329 N N 0.753 119.493 118.700 0.066 0.000 2.309 329 N HA 0.084 4.826 4.740 0.003 0.000 0.182 329 N C 0.128 175.664 175.510 0.043 0.000 1.018 329 N CA 0.797 53.901 53.050 0.090 0.000 0.876 329 N CB -0.082 38.477 38.487 0.119 0.000 0.972 329 N HN 0.563 nan 8.380 nan 0.000 0.434 330 S N -0.562 115.159 115.700 0.035 0.000 2.549 330 S HA 0.505 4.977 4.470 0.003 0.000 0.280 330 S C -2.768 171.847 174.600 0.024 0.000 1.109 330 S CA -1.495 56.724 58.200 0.032 0.000 0.905 330 S CB 1.662 64.890 63.200 0.047 0.000 1.081 330 S HN -0.214 nan 8.310 nan 0.000 0.477 331 P HA 0.274 nan 4.420 nan 0.000 0.266 331 P C -1.053 176.270 177.300 0.039 0.000 1.195 331 P CA 0.140 63.252 63.100 0.019 0.000 0.768 331 P CB 0.196 31.905 31.700 0.015 0.000 0.838 332 I N 1.748 122.344 120.570 0.043 0.000 2.404 332 I HA 0.229 4.401 4.170 0.003 0.000 0.293 332 I C 0.773 176.936 176.117 0.075 0.000 0.992 332 I CA -0.712 60.634 61.300 0.077 0.000 1.149 332 I CB 1.569 39.628 38.000 0.098 0.000 1.315 332 I HN 0.298 nan 8.210 nan 0.000 0.446 333 E N 6.192 126.444 120.200 0.087 0.000 1.996 333 E HA 0.084 4.436 4.350 0.003 0.000 0.280 333 E C -1.038 175.636 176.600 0.124 0.000 1.092 333 E CA -0.582 55.860 56.400 0.070 0.000 0.862 333 E CB 0.459 30.186 29.700 0.045 0.000 1.066 333 E HN 0.399 nan 8.360 nan 0.000 0.396 334 D N 5.444 125.926 120.400 0.136 0.000 2.295 334 D HA 0.227 4.869 4.640 0.003 0.000 0.248 334 D C -0.068 176.345 176.300 0.188 0.000 1.154 334 D CA 0.124 54.298 54.000 0.290 0.000 0.857 334 D CB 0.914 41.869 40.800 0.258 0.000 1.117 334 D HN 0.433 nan 8.370 nan 0.000 0.468 335 I N 1.521 122.166 120.570 0.125 0.000 2.447 335 I HA 0.141 4.313 4.170 0.003 0.000 0.287 335 I C 0.213 176.003 176.117 -0.546 0.000 1.023 335 I CA -0.694 60.500 61.300 -0.176 0.000 1.083 335 I CB 2.238 40.091 38.000 -0.245 0.000 1.245 335 I HN 0.142 nan 8.210 nan 0.000 0.434 336 E N 7.621 127.399 120.200 -0.703 0.000 2.115 336 E HA 0.518 4.870 4.350 0.003 0.000 0.282 336 E C -0.996 175.233 176.600 -0.618 0.000 0.987 336 E CA -0.525 55.251 56.400 -1.040 0.000 0.797 336 E CB 0.839 29.980 29.700 -0.931 0.000 1.086 336 E HN 0.524 nan 8.360 nan 0.000 0.397 337 R N 3.005 123.153 120.500 -0.588 0.000 2.739 337 R HA 0.250 4.591 4.340 0.003 0.000 0.271 337 R C -0.863 175.295 176.300 -0.238 0.000 1.010 337 R CA -1.035 54.807 56.100 -0.429 0.000 0.897 337 R CB 1.065 30.977 30.300 -0.647 0.000 1.236 337 R HN 0.473 nan 8.270 nan 0.000 0.466 338 E N 1.756 121.909 120.200 -0.080 0.000 2.465 338 E HA 0.051 4.403 4.350 0.003 0.000 0.260 338 E C -0.871 175.902 176.600 0.289 0.000 0.980 338 E CA 0.280 56.744 56.400 0.107 0.000 0.927 338 E CB 0.505 30.306 29.700 0.169 0.000 0.934 338 E HN 0.317 nan 8.360 nan 0.000 0.459 339 I N 6.711 127.393 120.570 0.186 0.000 2.498 339 I HA 0.309 4.481 4.170 0.003 0.000 0.290 339 I C -2.105 173.983 176.117 -0.049 0.000 1.032 339 I CA -2.418 58.926 61.300 0.073 0.000 1.073 339 I CB 1.972 39.971 38.000 -0.001 0.000 1.251 339 I HN 0.518 nan 8.210 nan 0.000 0.426 340 P HA 0.202 nan 4.420 nan 0.000 0.275 340 P C -0.281 177.055 177.300 0.061 0.000 1.227 340 P CA -0.135 62.786 63.100 -0.298 0.000 0.781 340 P CB 1.209 32.463 31.700 -0.744 0.000 0.906 341 E N 0.720 120.969 120.200 0.082 0.000 2.415 341 E HA 0.051 4.403 4.350 0.003 0.000 0.197 341 E C 0.588 177.226 176.600 0.063 0.000 1.007 341 E CA 0.237 56.698 56.400 0.103 0.000 0.890 341 E CB 0.350 30.103 29.700 0.090 0.000 0.891 341 E HN 0.326 nan 8.360 nan 0.000 0.496 342 R N -0.421 120.126 120.500 0.077 0.000 2.987 342 R HA 0.389 4.731 4.340 0.003 0.000 0.248 342 R C -0.200 176.176 176.300 0.126 0.000 1.264 342 R CA -0.836 55.299 56.100 0.058 0.000 1.026 342 R CB 0.531 30.862 30.300 0.053 0.000 1.286 342 R HN -0.136 nan 8.270 nan 0.000 0.483 343 S N 1.040 116.756 115.700 0.027 0.000 2.558 343 S HA 0.041 4.512 4.470 0.003 0.000 0.287 343 S C -0.653 174.025 174.600 0.129 0.000 1.321 343 S CA 0.373 58.538 58.200 -0.059 0.000 1.048 343 S CB 0.023 63.129 63.200 -0.156 0.000 0.844 343 S HN 0.402 nan 8.310 nan 0.000 0.512 344 W N 2.761 124.034 121.300 -0.045 0.000 2.819 344 W HA 0.590 5.252 4.660 0.003 0.000 0.337 344 W C 0.124 176.677 176.519 0.057 0.000 1.077 344 W CA -0.952 56.422 57.345 0.049 0.000 1.226 344 W CB 0.394 29.922 29.460 0.113 0.000 1.419 344 W HN 0.556 nan 8.180 nan 0.000 0.502 345 N N 0.470 119.273 118.700 0.171 0.000 2.333 345 N HA -0.039 4.703 4.740 0.003 0.000 0.178 345 N C 0.127 175.733 175.510 0.162 0.000 1.018 345 N CA 1.107 54.198 53.050 0.068 0.000 0.882 345 N CB 0.440 38.970 38.487 0.072 0.000 0.984 345 N HN 0.555 nan 8.380 nan 0.000 0.434 346 T N -2.997 111.765 114.554 0.346 0.000 2.718 346 T HA 0.433 4.785 4.350 0.003 0.000 0.306 346 T C -0.313 174.584 174.700 0.328 0.000 1.485 346 T CA 0.338 62.620 62.100 0.303 0.000 0.997 346 T CB 1.190 70.147 68.868 0.147 0.000 1.504 346 T HN 0.252 nan 8.240 nan 0.000 0.497 347 G N 0.621 109.495 108.800 0.123 0.000 2.157 347 G HA2 -0.178 3.784 3.960 0.003 0.000 0.248 347 G HA3 -0.178 3.784 3.960 0.003 0.000 0.248 347 G C 0.092 174.702 174.900 -0.484 0.000 0.979 347 G CA 0.501 45.502 45.100 -0.164 0.000 0.650 347 G HN 0.722 nan 8.290 nan 0.000 0.529 348 F N 0.758 120.668 119.950 -0.067 0.000 2.619 348 F HA 0.341 4.870 4.527 0.003 0.000 0.382 348 F C 0.959 176.506 175.800 -0.422 0.000 1.466 348 F CA -0.690 57.068 58.000 -0.403 0.000 1.137 348 F CB 0.791 39.192 39.000 -0.997 0.000 1.205 348 F HN -0.083 nan 8.300 nan 0.000 0.525 349 D N 0.896 121.311 120.400 0.024 0.000 2.178 349 D HA -0.194 4.448 4.640 0.003 0.000 0.201 349 D C 2.242 178.585 176.300 0.073 0.000 0.980 349 D CA 1.276 55.327 54.000 0.085 0.000 0.842 349 D CB -0.179 40.696 40.800 0.125 0.000 0.948 349 D HN 0.583 nan 8.370 nan 0.000 0.472 350 W N 1.086 122.440 121.300 0.091 0.000 2.387 350 W HA -0.121 4.541 4.660 0.003 0.000 0.272 350 W C 1.537 178.122 176.519 0.111 0.000 1.224 350 W CA 0.302 57.692 57.345 0.075 0.000 1.210 350 W CB -1.125 28.338 29.460 0.005 0.000 1.125 350 W HN 0.004 nan 8.180 nan 0.000 0.572 351 I N 2.076 122.299 120.570 -0.579 0.000 2.202 351 I HA -0.250 3.921 4.170 0.003 0.000 0.242 351 I C 2.699 178.938 176.117 0.204 0.000 1.091 351 I CA 2.574 63.628 61.300 -0.409 0.000 1.368 351 I CB -0.738 36.840 38.000 -0.703 0.000 1.058 351 I HN -0.019 nan 8.210 nan 0.000 0.410 352 T N -3.760 110.912 114.554 0.197 0.000 3.065 352 T HA 0.052 4.404 4.350 0.003 0.000 0.252 352 T C 1.266 176.112 174.700 0.243 0.000 1.099 352 T CA 0.174 62.447 62.100 0.289 0.000 1.063 352 T CB -0.097 68.908 68.868 0.228 0.000 0.948 352 T HN 0.102 nan 8.240 nan 0.000 0.506 353 D N 0.443 120.974 120.400 0.219 0.000 2.277 353 D HA 0.074 4.716 4.640 0.003 0.000 0.208 353 D C 0.308 176.737 176.300 0.214 0.000 0.962 353 D CA 0.267 54.381 54.000 0.191 0.000 0.865 353 D CB -0.284 40.624 40.800 0.180 0.000 0.939 353 D HN 0.500 nan 8.370 nan 0.000 0.510 354 Y N 2.143 122.524 120.300 0.134 0.000 2.497 354 Y HA -0.042 4.510 4.550 0.003 0.000 0.334 354 Y C 1.194 177.131 175.900 0.061 0.000 1.199 354 Y CA 0.355 58.514 58.100 0.098 0.000 1.425 354 Y CB 0.711 39.234 38.460 0.105 0.000 1.291 354 Y HN -0.176 nan 8.280 nan 0.000 0.562 355 Q N 4.167 123.607 119.800 -0.601 0.000 2.282 355 Q HA 0.247 4.589 4.340 0.003 0.000 0.206 355 Q C 0.766 176.441 176.000 -0.543 0.000 0.878 355 Q CA 0.557 56.108 55.803 -0.420 0.000 0.944 355 Q CB 0.648 29.236 28.738 -0.251 0.000 1.100 355 Q HN 0.888 nan 8.270 nan 0.000 0.509 356 G N 1.080 109.252 108.800 -1.046 0.000 2.695 356 G HA2 0.421 4.382 3.960 0.003 0.000 0.213 356 G HA3 0.421 4.382 3.960 0.003 0.000 0.213 356 G C -0.613 174.142 174.900 -0.243 0.000 1.406 356 G CA -0.546 44.220 45.100 -0.557 0.000 1.049 356 G HN -0.032 nan 8.290 nan 0.000 0.573 357 K N -0.068 120.272 120.400 -0.099 0.000 2.206 357 K HA 0.554 4.876 4.320 0.003 0.000 0.264 357 K C -1.029 175.599 176.600 0.046 0.000 0.967 357 K CA -0.277 55.913 56.287 -0.162 0.000 0.844 357 K CB 1.964 34.132 32.500 -0.553 0.000 1.099 357 K HN 0.303 nan 8.250 nan 0.000 0.441 358 T N 1.474 116.000 114.554 -0.045 0.000 2.807 358 T HA 0.306 4.658 4.350 0.003 0.000 0.279 358 T C -0.656 174.066 174.700 0.036 0.000 0.993 358 T CA -0.694 61.337 62.100 -0.115 0.000 0.970 358 T CB 1.412 69.946 68.868 -0.555 0.000 0.950 358 T HN 0.154 nan 8.240 nan 0.000 0.441 359 V N 3.997 123.928 119.914 0.029 0.000 2.347 359 V HA 0.387 4.509 4.120 0.003 0.000 0.280 359 V C -0.846 175.251 176.094 0.006 0.000 1.021 359 V CA -0.939 61.286 62.300 -0.126 0.000 0.847 359 V CB 1.003 32.694 31.823 -0.220 0.000 0.990 359 V HN 0.783 nan 8.190 nan 0.000 0.444 360 W N 6.980 128.172 121.300 -0.180 0.000 2.361 360 W HA 0.584 5.246 4.660 0.003 0.000 0.314 360 W C -1.292 175.135 176.519 -0.154 0.000 1.041 360 W CA -2.205 55.124 57.345 -0.027 0.000 1.241 360 W CB 1.371 30.901 29.460 0.116 0.000 1.279 360 W HN 0.414 nan 8.180 nan 0.000 0.436 361 F N 5.916 126.183 119.950 0.527 0.000 2.424 361 F HA 0.314 4.842 4.527 0.003 0.000 0.356 361 F C 0.772 176.791 175.800 0.365 0.000 1.110 361 F CA -0.387 57.823 58.000 0.350 0.000 1.161 361 F CB 0.884 40.037 39.000 0.255 0.000 1.115 361 F HN 0.096 nan 8.300 nan 0.000 0.507 362 V N 2.565 122.678 119.914 0.332 0.000 2.715 362 V HA 0.545 4.666 4.120 0.003 0.000 0.310 362 V C -2.155 174.044 176.094 0.174 0.000 1.054 362 V CA -1.899 60.511 62.300 0.184 0.000 0.928 362 V CB 1.831 33.643 31.823 -0.018 0.000 1.007 362 V HN 0.534 nan 8.190 nan 0.000 0.437 363 P HA 0.098 nan 4.420 nan 0.000 0.236 363 P C 0.385 177.729 177.300 0.072 0.000 1.177 363 P CA 0.914 64.079 63.100 0.109 0.000 0.773 363 P CB 0.382 32.136 31.700 0.091 0.000 0.878 364 S N -2.017 113.713 115.700 0.050 0.000 2.570 364 S HA 0.398 4.870 4.470 0.003 0.000 0.270 364 S C 0.727 175.331 174.600 0.007 0.000 1.149 364 S CA -0.789 57.427 58.200 0.026 0.000 0.837 364 S CB 0.542 63.751 63.200 0.014 0.000 1.124 364 S HN -0.184 nan 8.310 nan 0.000 0.465 365 I N 1.676 122.249 120.570 0.004 0.000 2.226 365 I HA -0.144 4.028 4.170 0.003 0.000 0.245 365 I C 2.788 178.887 176.117 -0.029 0.000 1.100 365 I CA 1.356 62.650 61.300 -0.011 0.000 1.374 365 I CB -0.285 37.715 38.000 -0.000 0.000 1.057 365 I HN 0.829 nan 8.210 nan 0.000 0.413 366 K N 2.022 122.409 120.400 -0.022 0.000 2.020 366 K HA -0.261 4.060 4.320 0.003 0.000 0.212 366 K C 2.184 178.754 176.600 -0.049 0.000 1.050 366 K CA 2.127 58.397 56.287 -0.029 0.000 0.929 366 K CB -0.286 32.205 32.500 -0.015 0.000 0.714 366 K HN 0.301 nan 8.250 nan 0.000 0.443 367 A N 0.777 123.571 122.820 -0.044 0.000 1.940 367 A HA -0.096 4.226 4.320 0.003 0.000 0.219 367 A C 2.443 179.950 177.584 -0.129 0.000 1.176 367 A CA 2.097 54.095 52.037 -0.065 0.000 0.631 367 A CB -1.175 17.805 19.000 -0.032 0.000 0.814 367 A HN 0.617 nan 8.150 nan 0.000 0.446 368 G N 0.108 108.836 108.800 -0.121 0.000 2.421 368 G HA2 -0.276 3.686 3.960 0.003 0.000 0.216 368 G HA3 -0.276 3.686 3.960 0.003 0.000 0.216 368 G C 1.400 176.192 174.900 -0.179 0.000 1.171 368 G CA 1.014 46.011 45.100 -0.172 0.000 0.775 368 G HN 0.549 nan 8.290 nan 0.000 0.543 369 N N 1.075 119.699 118.700 -0.126 0.000 2.069 369 N HA -0.122 4.620 4.740 0.003 0.000 0.191 369 N C 1.829 177.251 175.510 -0.146 0.000 1.031 369 N CA 1.545 54.524 53.050 -0.118 0.000 0.852 369 N CB -0.507 37.931 38.487 -0.082 0.000 1.018 369 N HN 0.309 nan 8.380 nan 0.000 0.423 370 D N 0.638 120.952 120.400 -0.144 0.000 2.117 370 D HA -0.008 4.634 4.640 0.003 0.000 0.197 370 D C 2.049 178.216 176.300 -0.222 0.000 0.987 370 D CA 0.645 54.552 54.000 -0.154 0.000 0.829 370 D CB -0.114 40.618 40.800 -0.114 0.000 0.961 370 D HN 0.227 nan 8.370 nan 0.000 0.460 371 I N 0.205 120.612 120.570 -0.272 0.000 2.286 371 I HA -0.166 4.006 4.170 0.003 0.000 0.245 371 I C 2.435 178.314 176.117 -0.397 0.000 1.104 371 I CA 0.943 62.011 61.300 -0.387 0.000 1.397 371 I CB -0.225 37.380 38.000 -0.657 0.000 1.072 371 I HN 0.016 nan 8.210 nan 0.000 0.417 372 A N 0.734 123.358 122.820 -0.327 0.000 1.933 372 A HA -0.269 4.053 4.320 0.003 0.000 0.218 372 A C 2.026 179.470 177.584 -0.233 0.000 1.175 372 A CA 2.328 54.208 52.037 -0.263 0.000 0.628 372 A CB -0.933 17.951 19.000 -0.193 0.000 0.814 372 A HN 0.494 nan 8.150 nan 0.000 0.444 373 N N -0.699 117.870 118.700 -0.218 0.000 2.084 373 N HA -0.184 4.557 4.740 0.003 0.000 0.190 373 N C 1.751 177.105 175.510 -0.260 0.000 1.030 373 N CA 1.800 54.730 53.050 -0.200 0.000 0.849 373 N CB -0.601 37.784 38.487 -0.170 0.000 1.012 373 N HN 0.466 nan 8.380 nan 0.000 0.423 374 C N -0.098 118.987 119.300 -0.358 0.000 2.413 374 C HA -0.014 4.448 4.460 0.003 0.000 0.276 374 C C 2.536 177.224 174.990 -0.503 0.000 1.236 374 C CA 0.641 59.342 59.018 -0.528 0.000 1.735 374 C CB -1.431 25.805 27.740 -0.841 0.000 2.031 374 C HN 0.552 nan 8.230 nan 0.000 0.474 375 L N 0.194 121.157 121.223 -0.434 0.000 2.083 375 L HA -0.102 4.240 4.340 0.003 0.000 0.209 375 L C 3.012 179.746 176.870 -0.227 0.000 1.083 375 L CA 1.525 56.156 54.840 -0.349 0.000 0.752 375 L CB -0.675 41.091 42.059 -0.489 0.000 0.899 375 L HN 0.313 nan 8.230 nan 0.000 0.433 376 R N 0.765 121.147 120.500 -0.196 0.000 2.096 376 R HA -0.165 4.177 4.340 0.003 0.000 0.235 376 R C 1.993 178.232 176.300 -0.103 0.000 1.127 376 R CA 1.487 57.516 56.100 -0.119 0.000 0.968 376 R CB -0.175 30.062 30.300 -0.104 0.000 0.861 376 R HN 0.336 nan 8.270 nan 0.000 0.440 377 K N -0.170 120.148 120.400 -0.137 0.000 2.525 377 K HA 0.076 4.398 4.320 0.003 0.000 0.192 377 K C 0.854 177.394 176.600 -0.100 0.000 1.029 377 K CA 0.881 57.099 56.287 -0.115 0.000 1.029 377 K CB 0.375 32.795 32.500 -0.133 0.000 0.814 377 K HN -0.151 nan 8.250 nan 0.000 0.503 378 S N 0.110 115.750 115.700 -0.098 0.000 2.557 378 S HA 0.299 4.771 4.470 0.003 0.000 0.223 378 S C 1.074 175.669 174.600 -0.009 0.000 0.969 378 S CA -0.208 57.961 58.200 -0.052 0.000 0.927 378 S CB 0.538 63.710 63.200 -0.048 0.000 0.806 378 S HN 0.644 nan 8.310 nan 0.000 0.489 379 G N 1.428 110.219 108.800 -0.015 0.000 2.157 379 G HA2 -0.241 3.721 3.960 0.003 0.000 0.248 379 G HA3 -0.241 3.721 3.960 0.003 0.000 0.248 379 G C -0.079 174.845 174.900 0.039 0.000 0.979 379 G CA -0.166 44.941 45.100 0.011 0.000 0.650 379 G HN 0.381 nan 8.290 nan 0.000 0.529 380 K N 0.455 120.881 120.400 0.042 0.000 2.174 380 K HA 0.612 4.934 4.320 0.003 0.000 0.275 380 K C 0.760 177.424 176.600 0.107 0.000 1.015 380 K CA -0.513 55.840 56.287 0.111 0.000 0.933 380 K CB 0.464 33.044 32.500 0.133 0.000 1.025 380 K HN 0.277 nan 8.250 nan 0.000 0.463 381 R N 1.955 122.556 120.500 0.169 0.000 2.248 381 R HA 0.227 4.569 4.340 0.003 0.000 0.337 381 R C -0.793 175.641 176.300 0.224 0.000 1.106 381 R CA -0.441 55.757 56.100 0.164 0.000 0.959 381 R CB 0.342 30.746 30.300 0.172 0.000 1.075 381 R HN 0.177 nan 8.270 nan 0.000 0.480 382 V N 5.749 125.739 119.914 0.126 0.000 2.398 382 V HA 0.385 4.507 4.120 0.003 0.000 0.286 382 V C 0.245 176.345 176.094 0.009 0.000 1.026 382 V CA -0.684 61.674 62.300 0.098 0.000 0.868 382 V CB 1.770 33.593 31.823 -0.000 0.000 0.982 382 V HN 0.611 nan 8.190 nan 0.000 0.443 383 I N 4.538 125.071 120.570 -0.061 0.000 2.354 383 I HA 0.403 4.575 4.170 0.003 0.000 0.292 383 I C -0.053 175.967 176.117 -0.161 0.000 0.989 383 I CA -0.353 60.857 61.300 -0.151 0.000 1.188 383 I CB 1.616 39.432 38.000 -0.306 0.000 1.342 383 I HN 0.600 nan 8.210 nan 0.000 0.457 384 Q N 6.686 126.418 119.800 -0.114 0.000 2.290 384 Q HA 0.624 4.966 4.340 0.003 0.000 0.259 384 Q C -1.171 174.792 176.000 -0.062 0.000 0.941 384 Q CA -0.515 55.230 55.803 -0.097 0.000 0.912 384 Q CB 2.392 31.082 28.738 -0.079 0.000 1.244 384 Q HN 0.530 nan 8.270 nan 0.000 0.441 385 L N 2.055 123.253 121.223 -0.042 0.000 2.346 385 L HA 0.694 5.036 4.340 0.003 0.000 0.276 385 L C -0.268 176.640 176.870 0.063 0.000 1.006 385 L CA -0.415 54.451 54.840 0.044 0.000 0.817 385 L CB 1.740 43.867 42.059 0.114 0.000 1.272 385 L HN 0.834 nan 8.230 nan 0.000 0.421 386 S N 1.218 116.978 115.700 0.099 0.000 2.656 386 S HA 0.256 4.728 4.470 0.003 0.000 0.265 386 S C 0.417 175.077 174.600 0.100 0.000 1.132 386 S CA -0.721 57.530 58.200 0.085 0.000 0.819 386 S CB 1.279 64.508 63.200 0.048 0.000 1.119 386 S HN 0.758 nan 8.310 nan 0.000 0.476 387 R N 1.082 121.617 120.500 0.058 0.000 2.154 387 R HA -0.083 4.259 4.340 0.003 0.000 0.248 387 R C 1.413 177.751 176.300 0.064 0.000 1.155 387 R CA 1.817 57.940 56.100 0.038 0.000 0.979 387 R CB -0.656 29.650 30.300 0.010 0.000 0.869 387 R HN 0.636 nan 8.270 nan 0.000 0.452 388 K N 0.234 120.669 120.400 0.059 0.000 2.296 388 K HA -0.012 4.310 4.320 0.003 0.000 0.200 388 K C 1.269 177.908 176.600 0.064 0.000 1.048 388 K CA 1.522 57.840 56.287 0.052 0.000 0.966 388 K CB 0.396 32.916 32.500 0.033 0.000 0.754 388 K HN 0.499 nan 8.250 nan 0.000 0.466 389 T N -2.658 111.944 114.554 0.081 0.000 3.091 389 T HA 0.097 4.448 4.350 0.003 0.000 0.277 389 T C 1.122 175.877 174.700 0.092 0.000 0.996 389 T CA -0.561 61.577 62.100 0.064 0.000 0.897 389 T CB -0.261 68.621 68.868 0.024 0.000 1.109 389 T HN 0.039 nan 8.240 nan 0.000 0.534 390 F N 3.281 123.237 119.950 0.010 0.000 2.069 390 F HA -0.089 4.439 4.527 0.003 0.000 0.298 390 F C 1.709 177.535 175.800 0.043 0.000 1.113 390 F CA 1.875 59.887 58.000 0.019 0.000 1.214 390 F CB -0.239 38.741 39.000 -0.033 0.000 0.978 390 F HN 0.076 nan 8.300 nan 0.000 0.474 391 D N -0.373 120.107 120.400 0.134 0.000 2.092 391 D HA -0.170 4.472 4.640 0.003 0.000 0.193 391 D C 2.274 178.523 176.300 -0.085 0.000 0.994 391 D CA 2.264 56.296 54.000 0.053 0.000 0.828 391 D CB -0.781 40.097 40.800 0.129 0.000 0.963 391 D HN 0.320 nan 8.370 nan 0.000 0.450 392 T N 1.143 115.667 114.554 -0.049 0.000 2.857 392 T HA -0.072 4.280 4.350 0.003 0.000 0.266 392 T C 1.640 176.282 174.700 -0.096 0.000 1.048 392 T CA 0.869 62.934 62.100 -0.057 0.000 1.139 392 T CB 0.128 68.980 68.868 -0.027 0.000 0.874 392 T HN 0.095 nan 8.240 nan 0.000 0.455 393 E N -0.028 120.102 120.200 -0.117 0.000 2.216 393 E HA 0.084 4.435 4.350 0.003 0.000 0.192 393 E C 1.748 178.257 176.600 -0.151 0.000 0.973 393 E CA 0.321 56.653 56.400 -0.115 0.000 0.851 393 E CB -0.332 29.323 29.700 -0.076 0.000 0.804 393 E HN 0.502 nan 8.360 nan 0.000 0.477 394 Y N 2.119 122.168 120.300 -0.419 0.000 2.181 394 Y HA -0.108 4.444 4.550 0.003 0.000 0.288 394 Y C -0.794 174.952 175.900 -0.257 0.000 1.146 394 Y CA 1.469 59.313 58.100 -0.426 0.000 1.164 394 Y CB -1.107 36.816 38.460 -0.895 0.000 0.982 394 Y HN 0.064 nan 8.280 nan 0.000 0.515 395 P HA -0.195 nan 4.420 nan 0.000 0.217 395 P C 0.992 178.202 177.300 -0.149 0.000 1.148 395 P CA 2.327 65.321 63.100 -0.177 0.000 0.828 395 P CB -0.065 31.572 31.700 -0.107 0.000 0.783 396 K N -1.067 119.252 120.400 -0.135 0.000 2.288 396 K HA -0.048 4.274 4.320 0.003 0.000 0.201 396 K C 1.925 178.494 176.600 -0.053 0.000 1.048 396 K CA 1.668 57.913 56.287 -0.069 0.000 0.956 396 K CB -0.643 31.817 32.500 -0.067 0.000 0.746 396 K HN 0.318 nan 8.250 nan 0.000 0.461 397 T N -1.056 113.377 114.554 -0.202 0.000 3.023 397 T HA 0.025 4.377 4.350 0.003 0.000 0.266 397 T C 1.636 176.452 174.700 0.193 0.000 1.093 397 T CA 0.531 62.514 62.100 -0.196 0.000 1.129 397 T CB 0.170 68.859 68.868 -0.298 0.000 0.899 397 T HN -0.045 nan 8.240 nan 0.000 0.491 398 K N 1.338 121.718 120.400 -0.033 0.000 2.118 398 K HA 0.338 4.660 4.320 0.003 0.000 0.214 398 K C 2.046 178.679 176.600 0.055 0.000 1.023 398 K CA 0.489 56.774 56.287 -0.003 0.000 0.948 398 K CB -0.749 31.677 32.500 -0.122 0.000 0.851 398 K HN 0.306 nan 8.250 nan 0.000 0.455 399 L N 1.779 123.009 121.223 0.012 0.000 2.675 399 L HA 0.035 4.377 4.340 0.003 0.000 0.239 399 L C 0.474 177.371 176.870 0.045 0.000 1.151 399 L CA 0.263 55.115 54.840 0.020 0.000 0.905 399 L CB -0.141 41.917 42.059 -0.003 0.000 1.057 399 L HN 0.116 nan 8.230 nan 0.000 0.435 400 T N -1.418 113.197 114.554 0.102 0.000 2.903 400 T HA 0.284 4.636 4.350 0.003 0.000 0.299 400 T C -0.897 173.919 174.700 0.193 0.000 1.093 400 T CA -0.704 61.475 62.100 0.132 0.000 1.002 400 T CB 2.251 71.196 68.868 0.128 0.000 1.127 400 T HN -0.128 nan 8.240 nan 0.000 0.488 401 D N 2.932 123.394 120.400 0.105 0.000 2.264 401 D HA 0.392 5.034 4.640 0.003 0.000 0.250 401 D C -0.282 176.091 176.300 0.121 0.000 1.113 401 D CA -0.101 53.897 54.000 -0.003 0.000 0.871 401 D CB 0.764 41.541 40.800 -0.038 0.000 1.167 401 D HN 0.446 nan 8.370 nan 0.000 0.447 402 W N 1.142 122.444 121.300 0.002 0.000 3.075 402 W HA 0.338 5.000 4.660 0.003 0.000 0.334 402 W C -0.629 175.902 176.519 0.021 0.000 1.243 402 W CA -0.676 56.678 57.345 0.016 0.000 1.170 402 W CB 0.626 30.092 29.460 0.009 0.000 1.452 402 W HN 0.109 nan 8.180 nan 0.000 0.572 403 D N 0.340 120.981 120.400 0.401 0.000 2.414 403 D HA 0.182 4.824 4.640 0.003 0.000 0.237 403 D C -0.315 176.218 176.300 0.389 0.000 0.975 403 D CA 1.100 55.273 54.000 0.288 0.000 0.917 403 D CB 0.518 41.536 40.800 0.365 0.000 1.061 403 D HN 0.030 nan 8.370 nan 0.000 0.480 404 F N 0.452 120.660 119.950 0.429 0.000 2.532 404 F HA 0.399 4.928 4.527 0.003 0.000 0.321 404 F C -0.186 175.634 175.800 0.034 0.000 1.089 404 F CA -0.955 57.226 58.000 0.302 0.000 0.926 404 F CB 2.488 41.602 39.000 0.191 0.000 1.168 404 F HN -0.404 nan 8.300 nan 0.000 0.459 405 V N 4.012 123.878 119.914 -0.080 0.000 2.384 405 V HA 0.427 4.549 4.120 0.003 0.000 0.287 405 V C -0.726 175.254 176.094 -0.191 0.000 1.020 405 V CA -0.756 61.288 62.300 -0.425 0.000 0.850 405 V CB 1.723 32.928 31.823 -1.031 0.000 0.987 405 V HN 0.467 nan 8.190 nan 0.000 0.436 406 V N 4.615 124.440 119.914 -0.149 0.000 2.347 406 V HA 0.599 4.721 4.120 0.003 0.000 0.280 406 V C 0.148 176.143 176.094 -0.165 0.000 1.021 406 V CA -0.059 62.162 62.300 -0.131 0.000 0.847 406 V CB 1.715 33.430 31.823 -0.180 0.000 0.990 406 V HN 0.936 nan 8.190 nan 0.000 0.444 407 T N 3.165 117.613 114.554 -0.177 0.000 2.909 407 T HA 0.587 4.939 4.350 0.003 0.000 0.299 407 T C 0.133 174.844 174.700 0.019 0.000 1.073 407 T CA 0.009 62.038 62.100 -0.118 0.000 0.999 407 T CB 1.795 70.543 68.868 -0.201 0.000 1.098 407 T HN 0.864 nan 8.240 nan 0.000 0.477 408 T N 1.074 115.686 114.554 0.096 0.000 2.771 408 T HA 0.283 4.635 4.350 0.003 0.000 0.290 408 T C 0.777 175.664 174.700 0.312 0.000 1.005 408 T CA -0.357 61.852 62.100 0.182 0.000 0.944 408 T CB 0.134 69.073 68.868 0.118 0.000 1.147 408 T HN 0.532 nan 8.240 nan 0.000 0.534 409 D N -0.352 120.216 120.400 0.280 0.000 2.403 409 D HA -0.024 4.618 4.640 0.003 0.000 0.227 409 D C 1.656 178.065 176.300 0.182 0.000 0.995 409 D CA 0.198 54.354 54.000 0.260 0.000 0.928 409 D CB -0.438 40.461 40.800 0.165 0.000 0.887 409 D HN 0.551 nan 8.370 nan 0.000 0.529 410 I N 0.424 121.084 120.570 0.149 0.000 2.315 410 I HA -0.281 3.891 4.170 0.003 0.000 0.251 410 I C 1.098 177.266 176.117 0.086 0.000 1.125 410 I CA 1.157 62.494 61.300 0.062 0.000 1.392 410 I CB 0.243 38.275 38.000 0.054 0.000 1.065 410 I HN -0.155 nan 8.210 nan 0.000 0.424 411 S N -0.370 115.491 115.700 0.268 0.000 2.568 411 S HA 0.032 4.504 4.470 0.003 0.000 0.232 411 S C 1.324 176.241 174.600 0.529 0.000 0.975 411 S CA -0.236 58.194 58.200 0.383 0.000 0.949 411 S CB 0.245 63.791 63.200 0.578 0.000 0.829 411 S HN 0.476 nan 8.310 nan 0.000 0.479 412 E N 1.406 121.834 120.200 0.380 0.000 2.106 412 E HA -0.034 4.318 4.350 0.003 0.000 0.192 412 E C 0.177 176.825 176.600 0.079 0.000 0.984 412 E CA 0.856 57.347 56.400 0.153 0.000 0.806 412 E CB 0.117 29.805 29.700 -0.020 0.000 0.750 412 E HN 0.459 nan 8.360 nan 0.000 0.458 413 M N -1.121 118.493 119.600 0.023 0.000 2.404 413 M HA 0.355 4.837 4.480 0.003 0.000 0.338 413 M C 0.808 177.094 176.300 -0.024 0.000 1.150 413 M CA 0.276 55.565 55.300 -0.019 0.000 1.016 413 M CB 2.123 34.657 32.600 -0.110 0.000 1.672 413 M HN 0.197 nan 8.290 nan 0.000 0.448 414 G N 1.087 109.881 108.800 -0.010 0.000 2.322 414 G HA2 -0.282 3.679 3.960 0.003 0.000 0.264 414 G HA3 -0.282 3.679 3.960 0.003 0.000 0.264 414 G C 0.339 175.218 174.900 -0.035 0.000 0.992 414 G CA 0.343 45.426 45.100 -0.028 0.000 0.624 414 G HN 1.082 nan 8.290 nan 0.000 0.543 415 A N 0.118 122.908 122.820 -0.051 0.000 2.498 415 A HA 0.503 4.825 4.320 0.003 0.000 0.239 415 A C 0.522 177.997 177.584 -0.182 0.000 1.068 415 A CA 0.334 52.245 52.037 -0.209 0.000 0.766 415 A CB 0.152 18.865 19.000 -0.477 0.000 1.003 415 A HN 0.401 nan 8.150 nan 0.000 0.497 416 N N 2.415 120.990 118.700 -0.208 0.000 2.976 416 N HA 0.241 4.983 4.740 0.003 0.000 0.255 416 N C -0.708 174.779 175.510 -0.039 0.000 1.312 416 N CA -0.037 52.975 53.050 -0.064 0.000 0.897 416 N CB 0.539 39.023 38.487 -0.006 0.000 1.184 416 N HN 0.592 nan 8.380 nan 0.000 0.497 417 F N 1.221 121.283 119.950 0.186 0.000 2.661 417 F HA 0.133 4.662 4.527 0.003 0.000 0.298 417 F C 1.063 177.034 175.800 0.286 0.000 1.137 417 F CA 0.071 58.228 58.000 0.262 0.000 1.454 417 F CB 0.123 39.307 39.000 0.305 0.000 1.103 417 F HN 0.168 nan 8.300 nan 0.000 0.577 418 R N -0.664 120.026 120.500 0.317 0.000 3.416 418 R HA -0.186 4.156 4.340 0.003 0.000 0.263 418 R C 0.090 176.473 176.300 0.139 0.000 1.053 418 R CA 0.599 56.806 56.100 0.179 0.000 0.705 418 R CB -2.549 27.815 30.300 0.107 0.000 1.124 418 R HN 0.258 nan 8.270 nan 0.000 0.444 419 A N -0.478 122.480 122.820 0.230 0.000 2.247 419 A HA 0.763 5.085 4.320 0.003 0.000 0.313 419 A C 1.338 179.004 177.584 0.136 0.000 1.109 419 A CA 0.188 52.326 52.037 0.169 0.000 0.890 419 A CB 0.993 20.187 19.000 0.323 0.000 1.239 419 A HN 0.264 nan 8.150 nan 0.000 0.506 420 G N -1.365 107.520 108.800 0.142 0.000 2.784 420 G HA2 0.367 4.328 3.960 0.003 0.000 0.208 420 G HA3 0.367 4.328 3.960 0.003 0.000 0.208 420 G C 0.569 175.587 174.900 0.198 0.000 1.120 420 G CA 0.185 45.401 45.100 0.192 0.000 0.774 420 G HN 0.720 nan 8.290 nan 0.000 0.528 421 R N -0.148 120.439 120.500 0.145 0.000 2.604 421 R HA 0.561 4.903 4.340 0.003 0.000 0.281 421 R C -1.991 174.358 176.300 0.081 0.000 1.020 421 R CA -0.368 55.742 56.100 0.016 0.000 0.899 421 R CB 2.411 32.502 30.300 -0.349 0.000 1.205 421 R HN -0.072 nan 8.270 nan 0.000 0.450 422 V N 5.776 125.782 119.914 0.153 0.000 2.459 422 V HA 0.479 4.601 4.120 0.003 0.000 0.295 422 V C -0.021 176.121 176.094 0.081 0.000 1.029 422 V CA -0.663 61.776 62.300 0.232 0.000 0.874 422 V CB 1.817 33.934 31.823 0.489 0.000 0.985 422 V HN 0.650 nan 8.190 nan 0.000 0.438 423 I N 3.956 124.534 120.570 0.012 0.000 2.339 423 I HA 0.425 4.597 4.170 0.003 0.000 0.290 423 I C -0.870 175.228 176.117 -0.033 0.000 0.994 423 I CA -0.117 61.060 61.300 -0.206 0.000 1.191 423 I CB 1.563 39.164 38.000 -0.665 0.000 1.343 423 I HN 0.560 nan 8.210 nan 0.000 0.458 424 D N 9.034 129.406 120.400 -0.047 0.000 2.358 424 D HA 0.278 4.920 4.640 0.003 0.000 0.253 424 D C -1.910 174.445 176.300 0.093 0.000 1.288 424 D CA -1.987 52.095 54.000 0.136 0.000 0.950 424 D CB 2.003 42.931 40.800 0.214 0.000 1.197 424 D HN 0.149 nan 8.370 nan 0.000 0.550 425 P HA -0.052 nan 4.420 nan 0.000 0.234 425 P C -0.077 177.310 177.300 0.145 0.000 1.167 425 P CA 0.219 63.402 63.100 0.139 0.000 0.763 425 P CB 0.222 32.042 31.700 0.200 0.000 0.835 426 R N -1.147 119.445 120.500 0.153 0.000 3.531 426 R HA -0.142 4.200 4.340 0.003 0.000 0.280 426 R C -0.073 176.289 176.300 0.104 0.000 1.130 426 R CA 0.511 56.686 56.100 0.124 0.000 0.757 426 R CB -1.701 28.683 30.300 0.140 0.000 1.218 426 R HN 0.369 nan 8.270 nan 0.000 0.454 427 R N -0.654 119.913 120.500 0.111 0.000 2.837 427 R HA 0.746 5.088 4.340 0.003 0.000 0.271 427 R C -0.690 175.664 176.300 0.089 0.000 0.993 427 R CA -0.112 56.043 56.100 0.092 0.000 0.931 427 R CB 2.118 32.473 30.300 0.091 0.000 1.206 427 R HN 0.380 nan 8.270 nan 0.000 0.474 428 C N -0.457 118.882 119.300 0.065 0.000 3.307 428 C HA 0.556 5.018 4.460 0.003 0.000 0.333 428 C C -1.522 173.480 174.990 0.021 0.000 1.291 428 C CA -1.233 57.818 59.018 0.055 0.000 1.273 428 C CB 0.219 27.999 27.740 0.066 0.000 1.580 428 C HN 0.555 nan 8.230 nan 0.000 0.481 429 L N 2.477 123.701 121.223 0.001 0.000 2.334 429 L HA 0.639 4.981 4.340 0.003 0.000 0.277 429 L C 0.302 177.114 176.870 -0.096 0.000 1.075 429 L CA 0.472 55.285 54.840 -0.045 0.000 0.804 429 L CB 0.994 43.024 42.059 -0.048 0.000 1.174 429 L HN 0.874 nan 8.230 nan 0.000 0.438 430 K N 5.368 125.664 120.400 -0.174 0.000 2.358 430 K HA 0.529 4.851 4.320 0.003 0.000 0.260 430 K C -2.639 173.701 176.600 -0.434 0.000 0.956 430 K CA -1.749 54.315 56.287 -0.372 0.000 0.834 430 K CB 1.776 34.069 32.500 -0.345 0.000 1.102 430 K HN 0.239 nan 8.250 nan 0.000 0.431 431 P HA 0.049 nan 4.420 nan 0.000 0.271 431 P C -0.902 176.119 177.300 -0.466 0.000 1.220 431 P CA -0.345 62.503 63.100 -0.421 0.000 0.768 431 P CB 1.136 32.640 31.700 -0.326 0.000 0.848 432 V N 5.465 125.176 119.914 -0.338 0.000 2.638 432 V HA 0.315 4.437 4.120 0.003 0.000 0.306 432 V C 0.446 176.368 176.094 -0.286 0.000 1.052 432 V CA -0.731 61.404 62.300 -0.275 0.000 0.885 432 V CB 2.017 33.718 31.823 -0.202 0.000 0.999 432 V HN 0.382 nan 8.190 nan 0.000 0.424 433 I N 5.691 126.100 120.570 -0.269 0.000 2.363 433 I HA 0.249 4.421 4.170 0.003 0.000 0.292 433 I C -0.130 175.884 176.117 -0.172 0.000 1.075 433 I CA 0.062 61.172 61.300 -0.317 0.000 1.333 433 I CB 0.481 38.315 38.000 -0.277 0.000 1.415 433 I HN 0.347 nan 8.210 nan 0.000 0.502 434 L N 6.424 127.548 121.223 -0.165 0.000 2.326 434 L HA 0.267 4.608 4.340 0.003 0.000 0.278 434 L C 1.241 178.103 176.870 -0.013 0.000 1.092 434 L CA -0.162 54.636 54.840 -0.072 0.000 0.810 434 L CB 1.156 43.179 42.059 -0.061 0.000 1.153 434 L HN 0.673 nan 8.230 nan 0.000 0.439 435 T N -3.784 110.779 114.554 0.015 0.000 3.010 435 T HA 0.103 4.454 4.350 0.003 0.000 0.257 435 T C 0.384 175.112 174.700 0.046 0.000 1.020 435 T CA -0.408 61.721 62.100 0.049 0.000 0.938 435 T CB 0.051 68.951 68.868 0.053 0.000 1.049 435 T HN 0.338 nan 8.240 nan 0.000 0.522 436 D N 2.818 123.236 120.400 0.031 0.000 2.383 436 D HA 0.493 5.135 4.640 0.003 0.000 0.245 436 D C 1.163 177.485 176.300 0.038 0.000 1.263 436 D CA 1.168 55.186 54.000 0.030 0.000 0.936 436 D CB 0.315 41.127 40.800 0.019 0.000 1.053 436 D HN 0.662 nan 8.370 nan 0.000 0.507 437 G N 3.833 112.662 108.800 0.047 0.000 2.627 437 G HA2 -0.185 3.777 3.960 0.003 0.000 0.214 437 G HA3 -0.185 3.777 3.960 0.003 0.000 0.214 437 G C -2.479 172.470 174.900 0.081 0.000 1.331 437 G CA -1.231 43.902 45.100 0.055 0.000 0.891 437 G HN 0.384 nan 8.290 nan 0.000 0.539 438 P HA 0.314 nan 4.420 nan 0.000 0.264 438 P C 0.110 177.516 177.300 0.177 0.000 1.193 438 P CA 0.253 63.434 63.100 0.136 0.000 0.763 438 P CB 0.628 32.400 31.700 0.121 0.000 0.810 439 E N 3.646 123.997 120.200 0.251 0.000 2.415 439 E HA 0.067 4.419 4.350 0.003 0.000 0.263 439 E C 0.172 176.988 176.600 0.360 0.000 0.995 439 E CA -0.123 56.453 56.400 0.292 0.000 0.915 439 E CB 0.339 30.285 29.700 0.410 0.000 0.951 439 E HN 0.383 nan 8.360 nan 0.000 0.449 440 R N 0.835 121.358 120.500 0.037 0.000 2.716 440 R HA 0.513 4.854 4.340 0.003 0.000 0.271 440 R C -1.778 174.181 176.300 -0.568 0.000 1.028 440 R CA -0.944 55.032 56.100 -0.206 0.000 0.883 440 R CB 1.020 31.345 30.300 0.042 0.000 1.250 440 R HN 0.225 nan 8.270 nan 0.000 0.465 441 V N 2.447 121.944 119.914 -0.694 0.000 2.459 441 V HA 0.496 4.618 4.120 0.003 0.000 0.295 441 V C 0.248 176.152 176.094 -0.316 0.000 1.029 441 V CA -0.676 61.273 62.300 -0.585 0.000 0.874 441 V CB 1.299 32.701 31.823 -0.701 0.000 0.985 441 V HN 0.700 nan 8.190 nan 0.000 0.438 442 I N 2.217 122.631 120.570 -0.260 0.000 3.023 442 I HA 0.674 4.846 4.170 0.003 0.000 0.312 442 I C -0.823 175.166 176.117 -0.213 0.000 1.056 442 I CA -1.022 60.166 61.300 -0.188 0.000 1.033 442 I CB 1.867 39.795 38.000 -0.119 0.000 1.233 442 I HN 0.342 nan 8.210 nan 0.000 0.462 443 L N 3.586 124.701 121.223 -0.180 0.000 2.272 443 L HA 0.651 4.992 4.340 0.003 0.000 0.284 443 L C 0.256 177.051 176.870 -0.125 0.000 1.045 443 L CA -0.456 54.282 54.840 -0.169 0.000 0.842 443 L CB 1.169 43.134 42.059 -0.157 0.000 1.224 443 L HN 0.852 nan 8.230 nan 0.000 0.430 444 A N 2.944 125.680 122.820 -0.140 0.000 2.354 444 A HA 0.856 5.178 4.320 0.003 0.000 0.269 444 A C 0.586 178.124 177.584 -0.077 0.000 1.109 444 A CA 0.539 52.515 52.037 -0.101 0.000 0.800 444 A CB 0.775 19.707 19.000 -0.113 0.000 1.045 444 A HN 0.879 nan 8.150 nan 0.000 0.489 445 G N 1.352 110.126 108.800 -0.044 0.000 2.352 445 G HA2 0.193 4.154 3.960 0.003 0.000 0.324 445 G HA3 0.193 4.154 3.960 0.003 0.000 0.324 445 G C -3.067 171.829 174.900 -0.006 0.000 1.249 445 G CA -0.508 44.579 45.100 -0.022 0.000 1.053 445 G HN 0.831 nan 8.290 nan 0.000 0.492 446 P HA 0.514 nan 4.420 nan 0.000 0.268 446 P C 0.081 177.392 177.300 0.019 0.000 1.204 446 P CA 0.053 63.164 63.100 0.017 0.000 0.768 446 P CB 0.416 32.139 31.700 0.037 0.000 0.842 447 I N 0.310 120.890 120.570 0.017 0.000 2.910 447 I HA 0.709 4.881 4.170 0.003 0.000 0.310 447 I C -2.761 173.381 176.117 0.041 0.000 1.043 447 I CA -3.495 57.819 61.300 0.023 0.000 1.053 447 I CB 1.722 39.727 38.000 0.008 0.000 1.242 447 I HN 0.074 nan 8.210 nan 0.000 0.452 448 P HA 0.119 nan 4.420 nan 0.000 0.269 448 P C -0.316 177.017 177.300 0.055 0.000 1.215 448 P CA -0.353 62.781 63.100 0.056 0.000 0.780 448 P CB 0.634 32.367 31.700 0.055 0.000 0.898 449 V N -0.408 119.538 119.914 0.054 0.000 3.133 449 V HA 0.368 4.490 4.120 0.003 0.000 0.305 449 V C 0.542 176.657 176.094 0.035 0.000 1.084 449 V CA -0.415 61.914 62.300 0.048 0.000 1.089 449 V CB -0.146 31.697 31.823 0.033 0.000 1.073 449 V HN 0.714 nan 8.190 nan 0.000 0.477 450 T N 0.012 114.591 114.554 0.043 0.000 2.855 450 T HA 0.251 4.603 4.350 0.003 0.000 0.314 450 T C -1.559 173.123 174.700 -0.029 0.000 1.077 450 T CA -0.500 61.618 62.100 0.030 0.000 1.095 450 T CB 0.481 69.387 68.868 0.064 0.000 0.987 450 T HN 0.654 nan 8.240 nan 0.000 0.546 451 P HA -0.077 nan 4.420 nan 0.000 0.216 451 P C 1.660 178.873 177.300 -0.146 0.000 1.150 451 P CA 1.588 64.618 63.100 -0.117 0.000 0.843 451 P CB -0.311 31.335 31.700 -0.090 0.000 0.787 452 A N -0.707 122.053 122.820 -0.100 0.000 1.877 452 A HA -0.178 4.144 4.320 0.003 0.000 0.216 452 A C 2.389 179.885 177.584 -0.147 0.000 1.186 452 A CA 2.227 54.181 52.037 -0.139 0.000 0.620 452 A CB -1.544 17.392 19.000 -0.107 0.000 0.822 452 A HN 0.119 nan 8.150 nan 0.000 0.443 453 S N -0.069 115.584 115.700 -0.078 0.000 2.370 453 S HA -0.084 4.387 4.470 0.003 0.000 0.226 453 S C 2.330 176.838 174.600 -0.155 0.000 1.033 453 S CA 1.271 59.422 58.200 -0.081 0.000 1.011 453 S CB -0.570 62.616 63.200 -0.023 0.000 0.852 453 S HN 0.818 nan 8.310 nan 0.000 0.457 454 A N 1.823 124.547 122.820 -0.161 0.000 1.873 454 A HA -0.063 4.259 4.320 0.003 0.000 0.218 454 A C 2.401 179.772 177.584 -0.355 0.000 1.193 454 A CA 2.045 53.950 52.037 -0.220 0.000 0.629 454 A CB -1.317 17.521 19.000 -0.269 0.000 0.826 454 A HN 0.549 nan 8.150 nan 0.000 0.447 455 A N -1.409 121.199 122.820 -0.353 0.000 1.908 455 A HA -0.215 4.107 4.320 0.003 0.000 0.218 455 A C 2.145 179.571 177.584 -0.264 0.000 1.181 455 A CA 1.776 53.606 52.037 -0.345 0.000 0.627 455 A CB -0.519 18.321 19.000 -0.266 0.000 0.818 455 A HN 0.548 nan 8.150 nan 0.000 0.445 456 Q N -0.371 119.300 119.800 -0.216 0.000 2.084 456 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 456 Q C 2.287 178.204 176.000 -0.140 0.000 0.978 456 Q CA 1.625 57.337 55.803 -0.150 0.000 0.844 456 Q CB -0.339 28.331 28.738 -0.115 0.000 0.898 456 Q HN 0.723 nan 8.270 nan 0.000 0.426 457 R N 0.219 120.569 120.500 -0.249 0.000 2.066 457 R HA -0.058 4.284 4.340 0.003 0.000 0.232 457 R C 2.407 178.698 176.300 -0.015 0.000 1.131 457 R CA 1.126 57.047 56.100 -0.298 0.000 0.955 457 R CB -0.313 29.644 30.300 -0.572 0.000 0.851 457 R HN 0.139 nan 8.270 nan 0.000 0.432 458 R N 0.729 121.068 120.500 -0.269 0.000 2.120 458 R HA -0.100 4.242 4.340 0.003 0.000 0.234 458 R C 2.075 178.289 176.300 -0.144 0.000 1.123 458 R CA 1.597 57.394 56.100 -0.505 0.000 0.975 458 R CB -0.426 29.140 30.300 -1.224 0.000 0.866 458 R HN 0.318 nan 8.270 nan 0.000 0.446 459 G N 0.447 109.186 108.800 -0.101 0.000 2.535 459 G HA2 -0.196 3.765 3.960 0.003 0.000 0.218 459 G HA3 -0.196 3.765 3.960 0.003 0.000 0.218 459 G C 1.144 176.103 174.900 0.097 0.000 1.122 459 G CA -0.028 45.071 45.100 -0.003 0.000 0.769 459 G HN 0.195 nan 8.290 nan 0.000 0.549 460 R N -0.022 120.588 120.500 0.182 0.000 2.189 460 R HA 0.052 4.393 4.340 0.003 0.000 0.223 460 R C 1.085 177.543 176.300 0.265 0.000 1.092 460 R CA 0.421 56.697 56.100 0.292 0.000 0.989 460 R CB -0.682 29.918 30.300 0.500 0.000 0.876 460 R HN 0.619 nan 8.270 nan 0.000 0.457 461 I N -5.237 115.461 120.570 0.213 0.000 3.237 461 I HA 0.657 4.829 4.170 0.003 0.000 0.308 461 I C 1.042 177.237 176.117 0.130 0.000 1.093 461 I CA -0.760 60.651 61.300 0.184 0.000 1.001 461 I CB 0.880 39.001 38.000 0.201 0.000 1.245 461 I HN 0.089 nan 8.210 nan 0.000 0.485 462 G N 0.923 109.793 108.800 0.117 0.000 2.198 462 G HA2 -0.284 3.677 3.960 0.003 0.000 0.260 462 G HA3 -0.284 3.677 3.960 0.003 0.000 0.260 462 G C 0.847 175.799 174.900 0.087 0.000 1.025 462 G CA 0.751 45.904 45.100 0.089 0.000 0.769 462 G HN 0.771 nan 8.290 nan 0.000 0.507 463 R N -0.726 119.833 120.500 0.099 0.000 2.254 463 R HA 0.092 4.434 4.340 0.003 0.000 0.195 463 R C 0.669 177.018 176.300 0.081 0.000 0.957 463 R CA 0.430 56.588 56.100 0.097 0.000 1.024 463 R CB 0.222 30.584 30.300 0.103 0.000 0.952 463 R HN 0.279 nan 8.270 nan 0.000 0.484 464 N N 0.869 119.613 118.700 0.073 0.000 2.518 464 N HA 0.167 4.909 4.740 0.003 0.000 0.254 464 N C -2.279 173.261 175.510 0.050 0.000 0.979 464 N CA -2.514 50.570 53.050 0.058 0.000 0.930 464 N CB 1.843 40.362 38.487 0.053 0.000 1.152 464 N HN -0.260 nan 8.380 nan 0.000 0.505 465 P HA -0.068 nan 4.420 nan 0.000 0.221 465 P C 0.688 178.007 177.300 0.031 0.000 1.145 465 P CA 0.965 64.088 63.100 0.038 0.000 0.795 465 P CB 0.332 32.054 31.700 0.038 0.000 0.775 466 A N -0.997 121.840 122.820 0.029 0.000 2.014 466 A HA -0.126 4.196 4.320 0.003 0.000 0.218 466 A C 1.519 179.116 177.584 0.022 0.000 1.163 466 A CA 0.743 52.793 52.037 0.022 0.000 0.652 466 A CB -0.779 18.232 19.000 0.019 0.000 0.808 466 A HN 0.184 nan 8.150 nan 0.000 0.449 467 Q N 0.209 120.026 119.800 0.029 0.000 2.466 467 Q HA 0.252 4.594 4.340 0.003 0.000 0.242 467 Q C -0.225 175.800 176.000 0.041 0.000 1.046 467 Q CA -0.177 55.646 55.803 0.033 0.000 0.841 467 Q CB 0.553 29.313 28.738 0.037 0.000 1.193 467 Q HN 0.569 nan 8.270 nan 0.000 0.508 468 E N 1.651 121.873 120.200 0.036 0.000 2.452 468 E HA -0.055 4.297 4.350 0.003 0.000 0.197 468 E C -0.298 176.329 176.600 0.045 0.000 1.022 468 E CA 0.406 56.828 56.400 0.037 0.000 0.890 468 E CB 0.602 30.318 29.700 0.027 0.000 0.918 468 E HN 0.638 nan 8.360 nan 0.000 0.496 469 D N 0.214 120.647 120.400 0.054 0.000 2.491 469 D HA 0.048 4.689 4.640 0.003 0.000 0.228 469 D C -0.229 176.128 176.300 0.095 0.000 1.183 469 D CA -0.312 53.728 54.000 0.067 0.000 0.827 469 D CB -0.155 40.683 40.800 0.064 0.000 0.989 469 D HN -0.195 nan 8.370 nan 0.000 0.494 470 D N 1.109 121.567 120.400 0.096 0.000 2.400 470 D HA 0.136 4.778 4.640 0.003 0.000 0.238 470 D C 0.264 176.632 176.300 0.113 0.000 1.157 470 D CA 0.447 54.518 54.000 0.119 0.000 0.889 470 D CB 0.677 41.549 40.800 0.120 0.000 1.199 470 D HN 0.165 nan 8.370 nan 0.000 0.436 471 Q N 0.358 120.225 119.800 0.111 0.000 2.375 471 Q HA 0.378 4.720 4.340 0.003 0.000 0.271 471 Q C -1.326 174.779 176.000 0.174 0.000 1.074 471 Q CA -0.925 54.932 55.803 0.091 0.000 0.808 471 Q CB 2.522 31.243 28.738 -0.028 0.000 1.327 471 Q HN 0.477 nan 8.270 nan 0.000 0.441 472 Y N 1.812 122.160 120.300 0.081 0.000 2.338 472 Y HA 0.450 5.002 4.550 0.003 0.000 0.328 472 Y C -1.466 174.540 175.900 0.176 0.000 0.965 472 Y CA -0.783 57.402 58.100 0.141 0.000 1.208 472 Y CB 0.959 39.534 38.460 0.192 0.000 1.132 472 Y HN 0.371 nan 8.280 nan 0.000 0.469 473 V N 8.862 128.594 119.914 -0.303 0.000 2.370 473 V HA 0.446 4.568 4.120 0.003 0.000 0.279 473 V C -0.493 175.320 176.094 -0.470 0.000 1.029 473 V CA -0.511 61.569 62.300 -0.368 0.000 0.870 473 V CB 0.130 31.761 31.823 -0.320 0.000 0.984 473 V HN 0.639 nan 8.190 nan 0.000 0.451 474 F N 2.234 121.871 119.950 -0.520 0.000 2.650 474 F HA 0.899 5.427 4.527 0.003 0.000 0.320 474 F C -0.387 175.309 175.800 -0.174 0.000 1.091 474 F CA -1.187 56.576 58.000 -0.394 0.000 0.962 474 F CB 2.099 40.858 39.000 -0.402 0.000 1.363 474 F HN 0.297 nan 8.300 nan 0.000 0.482 475 S N 1.033 116.753 115.700 0.033 0.000 2.614 475 S HA 0.699 5.171 4.470 0.003 0.000 0.288 475 S C -0.364 174.336 174.600 0.167 0.000 1.137 475 S CA 0.281 58.470 58.200 -0.018 0.000 0.992 475 S CB 0.492 63.685 63.200 -0.012 0.000 1.026 475 S HN 2.254 nan 8.310 nan 0.000 0.486 476 G N 4.039 112.934 108.800 0.159 0.000 2.795 476 G HA2 -0.113 3.849 3.960 0.003 0.000 0.664 476 G HA3 -0.113 3.849 3.960 0.003 0.000 0.664 476 G C -1.368 173.691 174.900 0.264 0.000 1.381 476 G CA -0.516 44.692 45.100 0.181 0.000 0.853 476 G HN 0.700 nan 8.290 nan 0.000 0.545 477 D N 1.463 121.965 120.400 0.171 0.000 2.193 477 D HA 0.547 5.189 4.640 0.003 0.000 0.249 477 D C -1.590 174.757 176.300 0.078 0.000 1.034 477 D CA -0.650 53.430 54.000 0.134 0.000 0.902 477 D CB 1.535 42.399 40.800 0.108 0.000 1.182 477 D HN 0.323 nan 8.370 nan 0.000 0.436 478 P HA 0.167 nan 4.420 nan 0.000 0.273 478 P C -0.543 176.773 177.300 0.026 0.000 1.250 478 P CA -0.478 62.628 63.100 0.010 0.000 0.793 478 P CB 1.148 32.819 31.700 -0.049 0.000 1.011 479 L N 1.553 122.794 121.223 0.031 0.000 2.372 479 L HA 0.234 4.576 4.340 0.003 0.000 0.273 479 L C 1.351 178.251 176.870 0.048 0.000 0.989 479 L CA -0.553 54.311 54.840 0.041 0.000 0.841 479 L CB 1.661 43.748 42.059 0.047 0.000 1.225 479 L HN 0.472 nan 8.230 nan 0.000 0.414 480 K N 3.035 123.461 120.400 0.043 0.000 2.103 480 K HA -0.060 4.262 4.320 0.003 0.000 0.204 480 K C 0.814 177.463 176.600 0.082 0.000 1.052 480 K CA 0.518 56.837 56.287 0.053 0.000 0.945 480 K CB 0.251 32.771 32.500 0.033 0.000 0.722 480 K HN 0.488 nan 8.250 nan 0.000 0.443 481 N N 2.549 121.293 118.700 0.072 0.000 2.416 481 N HA -0.075 4.667 4.740 0.003 0.000 0.265 481 N C -0.948 174.638 175.510 0.127 0.000 1.195 481 N CA 0.395 53.496 53.050 0.085 0.000 0.943 481 N CB 0.812 39.333 38.487 0.056 0.000 1.115 481 N HN 0.265 nan 8.380 nan 0.000 0.481 482 D N 1.795 122.317 120.400 0.205 0.000 2.720 482 D HA 0.061 4.702 4.640 0.003 0.000 0.285 482 D C 0.319 176.849 176.300 0.383 0.000 1.359 482 D CA -0.145 54.023 54.000 0.280 0.000 0.818 482 D CB -0.277 40.727 40.800 0.341 0.000 1.108 482 D HN 0.477 nan 8.370 nan 0.000 0.474 483 E N 0.708 121.053 120.200 0.241 0.000 2.209 483 E HA -0.162 4.190 4.350 0.003 0.000 0.196 483 E C 0.925 177.656 176.600 0.218 0.000 0.993 483 E CA 1.417 57.936 56.400 0.199 0.000 0.819 483 E CB 0.161 29.902 29.700 0.068 0.000 0.745 483 E HN 0.449 nan 8.360 nan 0.000 0.477 484 D N -0.598 119.890 120.400 0.147 0.000 2.349 484 D HA -0.095 4.547 4.640 0.003 0.000 0.214 484 D C 0.555 176.867 176.300 0.021 0.000 1.063 484 D CA -0.012 54.031 54.000 0.072 0.000 0.847 484 D CB -0.300 40.510 40.800 0.016 0.000 0.933 484 D HN 0.043 nan 8.370 nan 0.000 0.513 485 H N 1.163 120.174 119.070 -0.099 0.000 2.928 485 H HA 0.268 4.826 4.556 0.003 0.000 0.338 485 H C 1.197 176.289 175.328 -0.392 0.000 1.047 485 H CA 0.679 56.496 56.048 -0.385 0.000 1.435 485 H CB 1.600 30.865 29.762 -0.829 0.000 1.428 485 H HN 0.067 nan 8.280 nan 0.000 0.590 486 A N 4.929 127.686 122.820 -0.105 0.000 2.024 486 A HA -0.260 4.061 4.320 0.003 0.000 0.220 486 A C 1.918 179.495 177.584 -0.011 0.000 1.164 486 A CA 1.771 53.769 52.037 -0.065 0.000 0.643 486 A CB -0.845 18.067 19.000 -0.146 0.000 0.806 486 A HN 0.967 nan 8.150 nan 0.000 0.451 487 H N -3.175 115.890 119.070 -0.009 0.000 2.422 487 H HA -0.172 4.386 4.556 0.003 0.000 0.298 487 H C 1.715 176.844 175.328 -0.331 0.000 1.098 487 H CA 1.326 57.148 56.048 -0.376 0.000 1.315 487 H CB -1.082 28.207 29.762 -0.789 0.000 1.382 487 H HN 0.716 nan 8.280 nan 0.000 0.523 488 W N 1.058 122.514 121.300 0.261 0.000 2.388 488 W HA -0.053 4.609 4.660 0.003 0.000 0.294 488 W C 2.323 178.873 176.519 0.051 0.000 1.212 488 W CA 1.155 58.581 57.345 0.136 0.000 1.271 488 W CB -0.138 29.398 29.460 0.126 0.000 1.126 488 W HN 0.150 nan 8.180 nan 0.000 0.535 489 T N 0.177 114.859 114.554 0.214 0.000 2.812 489 T HA -0.149 4.203 4.350 0.003 0.000 0.264 489 T C 1.374 176.001 174.700 -0.121 0.000 1.042 489 T CA 1.411 63.547 62.100 0.061 0.000 1.140 489 T CB -0.255 68.639 68.868 0.044 0.000 0.870 489 T HN 0.188 nan 8.240 nan 0.000 0.445 490 E N 1.104 121.264 120.200 -0.067 0.000 2.110 490 E HA -0.056 4.295 4.350 0.003 0.000 0.193 490 E C 2.518 179.071 176.600 -0.078 0.000 0.988 490 E CA 0.887 57.230 56.400 -0.095 0.000 0.804 490 E CB -0.178 29.506 29.700 -0.027 0.000 0.745 490 E HN 0.452 nan 8.360 nan 0.000 0.458 491 A N 1.685 124.487 122.820 -0.030 0.000 1.933 491 A HA -0.194 4.127 4.320 0.003 0.000 0.218 491 A C 2.029 179.628 177.584 0.025 0.000 1.175 491 A CA 1.175 53.211 52.037 -0.001 0.000 0.628 491 A CB -0.190 18.834 19.000 0.040 0.000 0.814 491 A HN -0.017 nan 8.150 nan 0.000 0.444 492 K N -0.883 119.537 120.400 0.034 0.000 2.097 492 K HA -0.035 4.287 4.320 0.003 0.000 0.205 492 K C 2.061 178.676 176.600 0.024 0.000 1.050 492 K CA 1.401 57.743 56.287 0.092 0.000 0.938 492 K CB -0.325 32.316 32.500 0.235 0.000 0.718 492 K HN 0.576 nan 8.250 nan 0.000 0.442 493 M N 0.654 120.063 119.600 -0.319 0.000 2.108 493 M HA -0.195 4.287 4.480 0.003 0.000 0.261 493 M C 2.187 178.482 176.300 -0.009 0.000 1.066 493 M CA 1.564 56.583 55.300 -0.468 0.000 1.107 493 M CB -0.379 31.791 32.600 -0.718 0.000 1.356 493 M HN 0.056 nan 8.290 nan 0.000 0.406 494 L N -0.609 120.670 121.223 0.094 0.000 1.994 494 L HA -0.213 4.129 4.340 0.003 0.000 0.208 494 L C 2.450 179.383 176.870 0.105 0.000 1.071 494 L CA 0.795 55.733 54.840 0.164 0.000 0.745 494 L CB -0.758 41.329 42.059 0.047 0.000 0.892 494 L HN 0.262 nan 8.230 nan 0.000 0.431 495 L N -0.045 121.215 121.223 0.061 0.000 2.093 495 L HA -0.175 4.167 4.340 0.003 0.000 0.208 495 L C 1.846 178.721 176.870 0.010 0.000 1.085 495 L CA 1.708 56.575 54.840 0.045 0.000 0.755 495 L CB -0.689 41.407 42.059 0.062 0.000 0.904 495 L HN 0.184 nan 8.230 nan 0.000 0.435 496 D N -0.350 120.072 120.400 0.036 0.000 2.351 496 D HA -0.112 4.529 4.640 0.003 0.000 0.216 496 D C 0.995 177.265 176.300 -0.049 0.000 0.968 496 D CA 0.785 54.785 54.000 -0.000 0.000 0.899 496 D CB -0.106 40.745 40.800 0.086 0.000 0.907 496 D HN 0.450 nan 8.370 nan 0.000 0.514 497 N N -0.161 118.552 118.700 0.021 0.000 2.235 497 N HA 0.155 4.897 4.740 0.003 0.000 0.231 497 N C -0.170 175.391 175.510 0.086 0.000 1.177 497 N CA -0.062 53.051 53.050 0.105 0.000 0.874 497 N CB 1.710 40.374 38.487 0.295 0.000 1.097 497 N HN 0.168 nan 8.380 nan 0.000 0.518 498 I N 0.907 121.429 120.570 -0.080 0.000 2.441 498 I HA 0.317 4.488 4.170 0.003 0.000 0.295 498 I C -1.018 175.010 176.117 -0.148 0.000 0.994 498 I CA -0.716 60.580 61.300 -0.007 0.000 1.144 498 I CB 1.087 39.095 38.000 0.013 0.000 1.314 498 I HN -0.126 nan 8.210 nan 0.000 0.445 499 Y N 2.727 123.097 120.300 0.117 0.000 2.425 499 Y HA 0.369 4.922 4.550 0.004 0.000 0.344 499 Y C 0.740 176.754 175.900 0.190 0.000 0.969 499 Y CA -0.927 57.246 58.100 0.122 0.000 1.052 499 Y CB 2.012 40.517 38.460 0.075 0.000 1.215 499 Y HN 0.567 nan 8.280 nan 0.000 0.451 500 T N -0.899 113.825 114.554 0.283 0.000 2.766 500 T HA 0.166 4.518 4.350 0.003 0.000 0.295 500 T C -1.946 172.869 174.700 0.192 0.000 1.024 500 T CA -1.535 60.697 62.100 0.220 0.000 1.018 500 T CB 0.922 69.812 68.868 0.036 0.000 1.002 500 T HN 0.368 nan 8.240 nan 0.000 0.532 501 P HA 0.003 nan 4.420 nan 0.000 0.220 501 P C 0.930 178.274 177.300 0.073 0.000 1.148 501 P CA 0.845 64.005 63.100 0.100 0.000 0.803 501 P CB -0.010 31.737 31.700 0.078 0.000 0.782 502 E N -1.546 118.696 120.200 0.070 0.000 2.435 502 E HA 0.187 4.539 4.350 0.003 0.000 0.195 502 E C 1.512 178.157 176.600 0.074 0.000 1.029 502 E CA 0.888 57.321 56.400 0.055 0.000 0.865 502 E CB -0.648 29.074 29.700 0.038 0.000 0.833 502 E HN 0.213 nan 8.360 nan 0.000 0.510 503 G N 0.317 109.191 108.800 0.122 0.000 2.184 503 G HA2 -0.239 3.723 3.960 0.003 0.000 0.206 503 G HA3 -0.239 3.723 3.960 0.003 0.000 0.206 503 G C 0.137 175.181 174.900 0.240 0.000 0.995 503 G CA -0.267 44.947 45.100 0.189 0.000 0.651 503 G HN 0.198 nan 8.290 nan 0.000 0.511 504 I N 1.778 122.432 120.570 0.140 0.000 2.471 504 I HA 0.313 4.485 4.170 0.003 0.000 0.286 504 I C 0.921 177.049 176.117 0.020 0.000 1.079 504 I CA -0.436 60.906 61.300 0.070 0.000 1.398 504 I CB 0.866 38.879 38.000 0.021 0.000 1.403 504 I HN 0.017 nan 8.210 nan 0.000 0.530 505 I N 8.751 129.283 120.570 -0.064 0.000 2.396 505 I HA 0.189 4.361 4.170 0.003 0.000 0.289 505 I C -1.975 174.097 176.117 -0.075 0.000 1.056 505 I CA -1.587 59.608 61.300 -0.176 0.000 1.365 505 I CB 0.287 38.130 38.000 -0.261 0.000 1.407 505 I HN 0.322 nan 8.210 nan 0.000 0.509 506 P HA 0.159 nan 4.420 nan 0.000 0.274 506 P C -0.467 176.841 177.300 0.013 0.000 1.237 506 P CA -0.428 62.667 63.100 -0.008 0.000 0.793 506 P CB 0.536 32.256 31.700 0.034 0.000 0.977 507 T N -0.952 113.619 114.554 0.028 0.000 2.934 507 T HA 0.492 4.844 4.350 0.003 0.000 0.283 507 T C 0.406 175.159 174.700 0.087 0.000 1.005 507 T CA -0.965 61.161 62.100 0.043 0.000 1.041 507 T CB 0.285 69.171 68.868 0.030 0.000 1.042 507 T HN 0.128 nan 8.240 nan 0.000 0.505 508 L N 1.878 123.157 121.223 0.093 0.000 2.506 508 L HA 0.157 4.499 4.340 0.003 0.000 0.281 508 L C 0.755 177.740 176.870 0.192 0.000 1.228 508 L CA -0.656 54.267 54.840 0.139 0.000 0.850 508 L CB -0.035 42.088 42.059 0.106 0.000 1.110 508 L HN 0.650 nan 8.230 nan 0.000 0.496 509 F N 2.162 122.165 119.950 0.088 0.000 2.623 509 F HA 0.034 4.564 4.527 0.004 0.000 0.383 509 F C 1.422 177.261 175.800 0.065 0.000 1.077 509 F CA 0.072 58.138 58.000 0.110 0.000 1.268 509 F CB 0.453 39.558 39.000 0.175 0.000 1.053 509 F HN 0.613 nan 8.300 nan 0.000 0.571 510 G N 6.151 114.759 108.800 -0.321 0.000 2.808 510 G HA2 -0.318 3.644 3.960 0.003 0.000 0.225 510 G HA3 -0.318 3.644 3.960 0.003 0.000 0.225 510 G C -0.785 173.853 174.900 -0.437 0.000 1.210 510 G CA 1.068 45.936 45.100 -0.386 0.000 0.777 510 G HN 0.632 nan 8.290 nan 0.000 0.640 511 P HA 0.031 nan 4.420 nan 0.000 0.226 511 P C 0.965 178.089 177.300 -0.294 0.000 1.146 511 P CA 1.134 63.986 63.100 -0.415 0.000 0.773 511 P CB 0.063 31.512 31.700 -0.418 0.000 0.772 512 E N -1.407 118.643 120.200 -0.250 0.000 2.548 512 E HA 0.126 4.477 4.350 0.003 0.000 0.206 512 E C 0.235 176.720 176.600 -0.191 0.000 1.005 512 E CA -0.244 56.037 56.400 -0.198 0.000 0.951 512 E CB 0.273 30.015 29.700 0.069 0.000 1.035 512 E HN 0.270 nan 8.360 nan 0.000 0.470 513 R N 1.773 122.168 120.500 -0.175 0.000 2.410 513 R HA 0.150 4.492 4.340 0.003 0.000 0.288 513 R C -0.276 175.927 176.300 -0.162 0.000 1.051 513 R CA -0.420 55.605 56.100 -0.124 0.000 1.021 513 R CB 0.600 30.845 30.300 -0.093 0.000 1.032 513 R HN -0.027 nan 8.270 nan 0.000 0.481 514 E N 2.168 122.295 120.200 -0.121 0.000 2.313 514 E HA -0.185 4.167 4.350 0.003 0.000 0.190 514 E C -0.149 176.337 176.600 -0.190 0.000 1.406 514 E CA 0.480 56.809 56.400 -0.117 0.000 0.668 514 E CB -0.688 28.954 29.700 -0.096 0.000 1.135 514 E HN 0.611 nan 8.360 nan 0.000 0.375 515 K N -0.619 119.638 120.400 -0.238 0.000 2.202 515 K HA 0.056 4.378 4.320 0.003 0.000 0.201 515 K C 0.186 176.663 176.600 -0.205 0.000 1.051 515 K CA 0.965 57.003 56.287 -0.415 0.000 0.977 515 K CB 0.228 32.089 32.500 -1.066 0.000 0.792 515 K HN 0.413 nan 8.250 nan 0.000 0.469 516 T N 3.309 117.842 114.554 -0.036 0.000 0.957 516 T HA -0.110 4.242 4.350 0.003 0.000 0.730 516 T C -0.457 174.250 174.700 0.011 0.000 0.983 516 T CA 0.194 62.317 62.100 0.037 0.000 3.858 516 T CB -0.703 68.259 68.868 0.157 0.000 2.186 516 T HN 0.318 nan 8.240 nan 0.000 0.390 517 Q N 1.203 121.017 119.800 0.023 0.000 2.347 517 Q HA 0.702 5.044 4.340 0.003 0.000 0.262 517 Q C 0.462 176.468 176.000 0.011 0.000 0.980 517 Q CA -0.108 55.698 55.803 0.004 0.000 0.867 517 Q CB 1.460 30.193 28.738 -0.007 0.000 1.242 517 Q HN 1.948 nan 8.270 nan 0.000 0.453 518 A N 2.980 125.798 122.820 -0.003 0.000 6.366 518 A HA -0.237 4.085 4.320 0.003 0.000 0.248 518 A C -0.293 177.250 177.584 -0.070 0.000 2.181 518 A CA 0.540 52.556 52.037 -0.034 0.000 0.702 518 A CB -1.591 17.382 19.000 -0.046 0.000 1.003 518 A HN 0.814 nan 8.150 nan 0.000 0.367 519 I N -0.087 120.377 120.570 -0.177 0.000 2.934 519 I HA 0.372 4.544 4.170 0.003 0.000 0.315 519 I C 0.005 176.025 176.117 -0.161 0.000 0.997 519 I CA -0.658 60.553 61.300 -0.149 0.000 1.184 519 I CB 0.674 38.581 38.000 -0.155 0.000 1.400 519 I HN 0.548 nan 8.210 nan 0.000 0.549 520 D N 2.638 122.973 120.400 -0.109 0.000 2.317 520 D HA 0.276 4.918 4.640 0.003 0.000 0.252 520 D C 0.926 177.163 176.300 -0.105 0.000 1.174 520 D CA 0.798 54.746 54.000 -0.087 0.000 0.866 520 D CB 1.232 42.000 40.800 -0.054 0.000 1.127 520 D HN 0.872 nan 8.370 nan 0.000 0.467 521 G N 2.922 111.660 108.800 -0.103 0.000 2.148 521 G HA2 -0.370 3.592 3.960 0.003 0.000 0.254 521 G HA3 -0.370 3.592 3.960 0.003 0.000 0.254 521 G C 0.983 175.783 174.900 -0.166 0.000 0.981 521 G CA 0.515 45.558 45.100 -0.096 0.000 0.670 521 G HN 0.596 nan 8.290 nan 0.000 0.528 522 E N -0.821 119.179 120.200 -0.334 0.000 2.160 522 E HA -0.077 4.275 4.350 0.003 0.000 0.195 522 E C 1.265 177.497 176.600 -0.614 0.000 0.991 522 E CA 1.168 57.226 56.400 -0.570 0.000 0.810 522 E CB -0.131 29.006 29.700 -0.939 0.000 0.742 522 E HN 0.646 nan 8.360 nan 0.000 0.466 523 F N 0.534 120.414 119.950 -0.117 0.000 2.654 523 F HA 0.195 4.723 4.527 0.002 0.000 0.303 523 F C 0.315 176.106 175.800 -0.014 0.000 1.099 523 F CA -0.372 57.517 58.000 -0.185 0.000 1.270 523 F CB 0.206 38.893 39.000 -0.522 0.000 1.024 523 F HN -0.165 nan 8.300 nan 0.000 0.548 524 R N 1.632 122.193 120.500 0.101 0.000 2.370 524 R HA 0.393 4.734 4.340 0.003 0.000 0.309 524 R C -0.724 175.640 176.300 0.106 0.000 1.059 524 R CA 0.018 56.175 56.100 0.095 0.000 0.981 524 R CB 0.437 30.770 30.300 0.055 0.000 0.972 524 R HN 0.241 nan 8.270 nan 0.000 0.437 525 L N 3.781 125.069 121.223 0.108 0.000 2.344 525 L HA 0.502 4.844 4.340 0.003 0.000 0.272 525 L C 0.676 177.597 176.870 0.085 0.000 1.035 525 L CA -1.291 53.581 54.840 0.053 0.000 0.807 525 L CB 1.338 43.387 42.059 -0.016 0.000 1.237 525 L HN 0.686 nan 8.230 nan 0.000 0.442 526 R N 1.488 122.014 120.500 0.043 0.000 2.428 526 R HA 0.501 4.842 4.340 0.003 0.000 0.294 526 R C 0.525 176.843 176.300 0.030 0.000 1.000 526 R CA 0.160 56.285 56.100 0.042 0.000 0.960 526 R CB 0.766 31.079 30.300 0.022 0.000 1.076 526 R HN 0.765 nan 8.270 nan 0.000 0.475 527 G N 2.633 111.446 108.800 0.021 0.000 2.689 527 G HA2 -0.447 3.515 3.960 0.003 0.000 0.371 527 G HA3 -0.447 3.515 3.960 0.003 0.000 0.371 527 G C 0.917 175.830 174.900 0.022 0.000 1.062 527 G CA 0.964 46.070 45.100 0.009 0.000 0.873 527 G HN 0.768 nan 8.290 nan 0.000 0.697 528 E N 0.516 120.727 120.200 0.018 0.000 2.118 528 E HA -0.156 4.196 4.350 0.003 0.000 0.195 528 E C 2.813 179.433 176.600 0.034 0.000 0.992 528 E CA 1.614 58.030 56.400 0.026 0.000 0.804 528 E CB -0.279 29.435 29.700 0.024 0.000 0.741 528 E HN 0.766 nan 8.360 nan 0.000 0.458 529 Q N 0.051 119.863 119.800 0.019 0.000 2.124 529 Q HA -0.148 4.193 4.340 0.003 0.000 0.202 529 Q C 2.304 178.336 176.000 0.052 0.000 0.977 529 Q CA 0.933 56.736 55.803 0.001 0.000 0.850 529 Q CB -0.191 28.515 28.738 -0.054 0.000 0.901 529 Q HN 0.145 nan 8.270 nan 0.000 0.429 530 R N 1.140 121.690 120.500 0.084 0.000 2.092 530 R HA -0.130 4.212 4.340 0.003 0.000 0.231 530 R C 2.083 178.482 176.300 0.165 0.000 1.119 530 R CA 1.311 57.513 56.100 0.170 0.000 0.970 530 R CB 0.078 30.475 30.300 0.162 0.000 0.864 530 R HN 0.021 nan 8.270 nan 0.000 0.440 531 K N -0.744 119.709 120.400 0.089 0.000 2.057 531 K HA -0.070 4.251 4.320 0.003 0.000 0.206 531 K C 1.802 178.429 176.600 0.045 0.000 1.050 531 K CA 1.866 58.182 56.287 0.047 0.000 0.935 531 K CB 0.072 32.589 32.500 0.027 0.000 0.715 531 K HN 0.135 nan 8.250 nan 0.000 0.439 532 T N 0.819 115.424 114.554 0.085 0.000 2.708 532 T HA -0.161 4.191 4.350 0.003 0.000 0.266 532 T C 1.359 176.144 174.700 0.142 0.000 1.037 532 T CA 1.324 63.497 62.100 0.120 0.000 1.146 532 T CB -0.403 68.539 68.868 0.123 0.000 0.865 532 T HN 0.227 nan 8.240 nan 0.000 0.435 533 F N 2.474 122.407 119.950 -0.027 0.000 2.043 533 F HA -0.189 4.340 4.527 0.003 0.000 0.297 533 F C 2.251 178.034 175.800 -0.029 0.000 1.121 533 F CA 0.878 58.852 58.000 -0.044 0.000 1.199 533 F CB -1.058 37.920 39.000 -0.037 0.000 0.968 533 F HN -0.058 nan 8.300 nan 0.000 0.478 534 V N 0.520 120.305 119.914 -0.215 0.000 2.255 534 V HA -0.343 3.778 4.120 0.003 0.000 0.247 534 V C 2.475 178.427 176.094 -0.236 0.000 1.051 534 V CA 2.385 64.495 62.300 -0.316 0.000 1.018 534 V CB -0.889 30.830 31.823 -0.172 0.000 0.641 534 V HN 0.436 nan 8.190 nan 0.000 0.445 535 E N -0.235 119.856 120.200 -0.182 0.000 2.077 535 E HA -0.217 4.135 4.350 0.003 0.000 0.193 535 E C 2.220 178.665 176.600 -0.258 0.000 0.989 535 E CA 1.241 57.459 56.400 -0.304 0.000 0.800 535 E CB -0.144 29.300 29.700 -0.426 0.000 0.746 535 E HN 0.556 nan 8.360 nan 0.000 0.452 536 L N -0.009 121.219 121.223 0.009 0.000 2.083 536 L HA -0.219 4.123 4.340 0.003 0.000 0.209 536 L C 2.568 179.473 176.870 0.058 0.000 1.083 536 L CA 1.075 56.051 54.840 0.227 0.000 0.752 536 L CB -0.232 41.965 42.059 0.231 0.000 0.899 536 L HN 0.288 nan 8.230 nan 0.000 0.433 537 M N -1.581 117.965 119.600 -0.090 0.000 2.160 537 M HA -0.133 4.348 4.480 0.003 0.000 0.264 537 M C 2.430 178.677 176.300 -0.088 0.000 1.073 537 M CA 1.326 56.551 55.300 -0.124 0.000 1.142 537 M CB -0.194 32.254 32.600 -0.254 0.000 1.358 537 M HN 0.037 nan 8.290 nan 0.000 0.422 538 R N 0.357 120.785 120.500 -0.119 0.000 2.055 538 R HA 0.059 4.401 4.340 0.003 0.000 0.228 538 R C 2.131 178.399 176.300 -0.053 0.000 1.143 538 R CA 1.476 57.517 56.100 -0.099 0.000 0.945 538 R CB -0.509 29.713 30.300 -0.131 0.000 0.841 538 R HN 0.262 nan 8.270 nan 0.000 0.429 539 R N -1.089 119.362 120.500 -0.083 0.000 2.173 539 R HA 0.175 4.516 4.340 0.003 0.000 0.208 539 R C 1.989 178.423 176.300 0.225 0.000 1.035 539 R CA 1.025 57.129 56.100 0.008 0.000 1.004 539 R CB -0.065 30.151 30.300 -0.141 0.000 0.917 539 R HN 0.322 nan 8.270 nan 0.000 0.462 540 G N 0.973 109.939 108.800 0.277 0.000 2.494 540 G HA2 -0.143 3.819 3.960 0.003 0.000 0.216 540 G HA3 -0.143 3.819 3.960 0.003 0.000 0.216 540 G C -0.029 174.964 174.900 0.156 0.000 1.140 540 G CA 0.203 45.552 45.100 0.415 0.000 0.801 540 G HN 0.181 nan 8.290 nan 0.000 0.536 541 D N -0.881 119.570 120.400 0.085 0.000 2.945 541 D HA -0.135 4.507 4.640 0.003 0.000 0.225 541 D C 0.335 176.635 176.300 -0.000 0.000 1.158 541 D CA 0.584 54.608 54.000 0.040 0.000 0.805 541 D CB -1.579 39.265 40.800 0.073 0.000 1.098 541 D HN 0.318 nan 8.370 nan 0.000 0.426 542 L N -0.127 121.081 121.223 -0.026 0.000 2.343 542 L HA 0.421 4.763 4.340 0.003 0.000 0.275 542 L C -1.726 175.128 176.870 -0.026 0.000 1.056 542 L CA -1.783 53.029 54.840 -0.047 0.000 0.804 542 L CB 0.744 42.762 42.059 -0.068 0.000 1.203 542 L HN -0.328 nan 8.230 nan 0.000 0.440 543 P HA -0.024 nan 4.420 nan 0.000 0.269 543 P C 0.940 178.272 177.300 0.053 0.000 1.217 543 P CA -0.296 62.813 63.100 0.016 0.000 0.783 543 P CB 0.641 32.364 31.700 0.039 0.000 0.898 544 V N 0.711 120.659 119.914 0.056 0.000 2.282 544 V HA -0.248 3.874 4.120 0.003 0.000 0.249 544 V C 1.889 178.102 176.094 0.198 0.000 1.057 544 V CA 1.995 64.366 62.300 0.118 0.000 1.032 544 V CB -1.462 30.406 31.823 0.075 0.000 0.645 544 V HN 0.723 nan 8.190 nan 0.000 0.447 545 W N 0.329 121.612 121.300 -0.029 0.000 2.333 545 W HA -0.242 4.420 4.660 0.003 0.000 0.316 545 W C 2.242 178.723 176.519 -0.064 0.000 1.215 545 W CA 2.034 59.340 57.345 -0.065 0.000 1.278 545 W CB -0.400 29.007 29.460 -0.088 0.000 1.154 545 W HN 0.204 nan 8.180 nan 0.000 0.486 546 L N 0.725 122.003 121.223 0.090 0.000 2.046 546 L HA -0.174 4.168 4.340 0.003 0.000 0.208 546 L C 2.513 179.170 176.870 -0.355 0.000 1.077 546 L CA 2.619 57.349 54.840 -0.183 0.000 0.747 546 L CB -1.330 40.789 42.059 0.100 0.000 0.896 546 L HN -0.072 nan 8.230 nan 0.000 0.432 547 S N -1.357 114.277 115.700 -0.110 0.000 2.359 547 S HA -0.278 4.194 4.470 0.003 0.000 0.224 547 S C 1.866 176.447 174.600 -0.032 0.000 1.035 547 S CA 1.719 59.914 58.200 -0.009 0.000 1.018 547 S CB -0.754 62.525 63.200 0.132 0.000 0.876 547 S HN 0.629 nan 8.310 nan 0.000 0.448 548 Y N 2.634 122.832 120.300 -0.170 0.000 2.128 548 Y HA -0.199 4.352 4.550 0.002 0.000 0.284 548 Y C 2.188 177.651 175.900 -0.729 0.000 1.154 548 Y CA 1.646 59.389 58.100 -0.595 0.000 1.149 548 Y CB -0.215 37.828 38.460 -0.696 0.000 0.976 548 Y HN -0.008 nan 8.280 nan 0.000 0.505 549 K N -0.181 119.627 120.400 -0.987 0.000 2.032 549 K HA -0.152 4.170 4.320 0.003 0.000 0.209 549 K C 2.166 177.748 176.600 -1.696 0.000 1.048 549 K CA 1.602 56.981 56.287 -1.515 0.000 0.927 549 K CB -0.974 30.272 32.500 -2.090 0.000 0.712 549 K HN 0.330 nan 8.250 nan 0.000 0.441 550 V N 1.329 120.418 119.914 -1.375 0.000 2.270 550 V HA -0.220 3.902 4.120 0.003 0.000 0.245 550 V C 2.506 178.225 176.094 -0.625 0.000 1.043 550 V CA 1.980 63.633 62.300 -1.077 0.000 1.014 550 V CB -0.837 30.409 31.823 -0.961 0.000 0.645 550 V HN 0.302 nan 8.190 nan 0.000 0.447 551 A N 0.893 123.416 122.820 -0.495 0.000 1.902 551 A HA -0.214 4.108 4.320 0.003 0.000 0.217 551 A C 2.491 179.837 177.584 -0.397 0.000 1.181 551 A CA 2.366 54.218 52.037 -0.310 0.000 0.623 551 A CB -0.839 18.061 19.000 -0.167 0.000 0.818 551 A HN 0.695 nan 8.150 nan 0.000 0.443 552 S N -0.279 115.016 115.700 -0.674 0.000 2.474 552 S HA 0.206 4.678 4.470 0.003 0.000 0.235 552 S C 1.669 176.044 174.600 -0.374 0.000 0.997 552 S CA 0.928 58.751 58.200 -0.628 0.000 0.949 552 S CB -0.375 62.192 63.200 -1.056 0.000 0.766 552 S HN 0.875 nan 8.310 nan 0.000 0.517 553 A N 0.868 123.482 122.820 -0.343 0.000 2.238 553 A HA 0.563 4.884 4.320 0.003 0.000 0.208 553 A C 1.715 179.267 177.584 -0.052 0.000 1.177 553 A CA 0.403 52.368 52.037 -0.121 0.000 0.804 553 A CB -1.171 17.854 19.000 0.042 0.000 0.823 553 A HN 1.474 nan 8.150 nan 0.000 0.482 554 G N -0.710 108.034 108.800 -0.093 0.000 2.147 554 G HA2 -0.233 3.729 3.960 0.003 0.000 0.244 554 G HA3 -0.233 3.729 3.960 0.003 0.000 0.244 554 G C 0.026 174.930 174.900 0.006 0.000 1.005 554 G CA 0.361 45.440 45.100 -0.036 0.000 0.713 554 G HN 0.488 nan 8.290 nan 0.000 0.515 555 I N 1.446 122.017 120.570 0.002 0.000 2.365 555 I HA 0.363 4.535 4.170 0.003 0.000 0.291 555 I C 0.894 177.056 176.117 0.076 0.000 1.004 555 I CA -0.421 60.918 61.300 0.065 0.000 1.311 555 I CB 1.540 39.597 38.000 0.095 0.000 1.401 555 I HN 0.079 nan 8.210 nan 0.000 0.491 556 S N 4.023 119.789 115.700 0.110 0.000 2.601 556 S HA 0.061 4.533 4.470 0.003 0.000 0.271 556 S C 0.742 175.456 174.600 0.191 0.000 1.305 556 S CA -0.463 57.819 58.200 0.136 0.000 1.022 556 S CB 0.711 63.978 63.200 0.112 0.000 0.940 556 S HN 0.606 nan 8.310 nan 0.000 0.525 557 Y N 2.522 122.894 120.300 0.120 0.000 2.139 557 Y HA -0.199 4.354 4.550 0.005 0.000 0.282 557 Y C 1.695 177.691 175.900 0.160 0.000 1.179 557 Y CA 1.834 60.035 58.100 0.168 0.000 1.161 557 Y CB 0.067 38.608 38.460 0.135 0.000 0.970 557 Y HN 0.428 nan 8.280 nan 0.000 0.511 558 K N 0.462 120.808 120.400 -0.090 0.000 2.404 558 K HA 0.010 4.332 4.320 0.003 0.000 0.194 558 K C -0.259 176.262 176.600 -0.131 0.000 1.023 558 K CA 0.382 56.537 56.287 -0.220 0.000 1.094 558 K CB -0.268 32.200 32.500 -0.052 0.000 0.841 558 K HN 0.318 nan 8.250 nan 0.000 0.523 559 D N 1.464 121.856 120.400 -0.015 0.000 2.365 559 D HA 0.053 4.694 4.640 0.003 0.000 0.237 559 D C 0.413 176.765 176.300 0.086 0.000 1.190 559 D CA -0.069 53.959 54.000 0.047 0.000 0.867 559 D CB 0.618 41.484 40.800 0.110 0.000 1.050 559 D HN -0.214 nan 8.370 nan 0.000 0.491 560 R N 3.162 123.632 120.500 -0.051 0.000 2.427 560 R HA 0.093 4.434 4.340 0.003 0.000 0.262 560 R C 0.782 176.925 176.300 -0.263 0.000 0.943 560 R CA -0.191 55.759 56.100 -0.249 0.000 1.081 560 R CB 0.388 30.451 30.300 -0.395 0.000 1.166 560 R HN 0.483 nan 8.270 nan 0.000 0.534 561 E N 0.574 120.786 120.200 0.020 0.000 2.208 561 E HA -0.141 4.211 4.350 0.003 0.000 0.193 561 E C 1.686 178.297 176.600 0.017 0.000 0.988 561 E CA 0.604 57.082 56.400 0.130 0.000 0.828 561 E CB -0.079 29.715 29.700 0.156 0.000 0.763 561 E HN 0.486 nan 8.360 nan 0.000 0.478 562 W N -0.012 121.288 121.300 -0.001 0.000 2.424 562 W HA -0.166 4.496 4.660 0.003 0.000 0.264 562 W C 1.295 177.734 176.519 -0.133 0.000 1.229 562 W CA 0.396 57.726 57.345 -0.026 0.000 1.208 562 W CB -1.433 28.120 29.460 0.154 0.000 1.127 562 W HN -0.017 nan 8.180 nan 0.000 0.588 563 C N 0.429 119.072 119.300 -1.095 0.000 2.456 563 C HA -0.049 4.413 4.460 0.003 0.000 0.279 563 C C 1.806 176.093 174.990 -1.171 0.000 1.427 563 C CA 0.555 58.729 59.018 -1.407 0.000 1.778 563 C CB -1.778 24.813 27.740 -1.914 0.000 1.842 563 C HN 0.280 nan 8.230 nan 0.000 0.531 564 F N -0.363 119.474 119.950 -0.187 0.000 2.746 564 F HA 0.152 4.681 4.527 0.003 0.000 0.320 564 F C 1.789 177.537 175.800 -0.086 0.000 1.097 564 F CA 0.270 58.189 58.000 -0.135 0.000 1.195 564 F CB -0.735 38.173 39.000 -0.154 0.000 1.056 564 F HN 0.105 nan 8.300 nan 0.000 0.562 565 T N -2.364 112.206 114.554 0.026 0.000 3.129 565 T HA 0.432 4.784 4.350 0.003 0.000 0.267 565 T C 1.004 175.681 174.700 -0.038 0.000 1.018 565 T CA -0.040 62.068 62.100 0.015 0.000 0.903 565 T CB -0.188 68.696 68.868 0.026 0.000 1.067 565 T HN 0.107 nan 8.240 nan 0.000 0.549 566 G N 1.905 110.674 108.800 -0.051 0.000 2.634 566 G HA2 0.428 4.390 3.960 0.003 0.000 0.255 566 G HA3 0.428 4.390 3.960 0.003 0.000 0.255 566 G C 0.021 174.892 174.900 -0.047 0.000 1.205 566 G CA -0.778 44.277 45.100 -0.075 0.000 0.884 566 G HN 0.743 nan 8.290 nan 0.000 0.549 567 E N -0.013 120.158 120.200 -0.048 0.000 2.425 567 E HA 0.094 4.446 4.350 0.003 0.000 0.258 567 E C 1.172 177.761 176.600 -0.019 0.000 1.151 567 E CA -0.522 55.862 56.400 -0.027 0.000 0.958 567 E CB 0.913 30.601 29.700 -0.020 0.000 0.968 567 E HN 0.414 nan 8.360 nan 0.000 0.451 568 R N 0.913 121.405 120.500 -0.014 0.000 2.103 568 R HA -0.163 4.179 4.340 0.003 0.000 0.242 568 R C 1.434 177.725 176.300 -0.015 0.000 1.142 568 R CA 1.752 57.843 56.100 -0.014 0.000 0.960 568 R CB -0.452 29.841 30.300 -0.011 0.000 0.858 568 R HN 0.582 nan 8.270 nan 0.000 0.439 569 N N 0.723 119.417 118.700 -0.010 0.000 2.520 569 N HA -0.084 4.658 4.740 0.003 0.000 0.185 569 N C 0.591 176.093 175.510 -0.015 0.000 1.068 569 N CA 0.760 53.804 53.050 -0.009 0.000 0.911 569 N CB -0.185 38.303 38.487 0.002 0.000 0.961 569 N HN 0.178 nan 8.380 nan 0.000 0.446 570 N N 0.309 119.000 118.700 -0.014 0.000 2.336 570 N HA -0.032 4.709 4.740 0.003 0.000 0.189 570 N C 0.076 175.560 175.510 -0.043 0.000 1.113 570 N CA 0.017 53.058 53.050 -0.015 0.000 0.858 570 N CB 0.004 38.498 38.487 0.011 0.000 0.970 570 N HN 0.242 nan 8.380 nan 0.000 0.471 571 Q N 1.316 121.089 119.800 -0.045 0.000 2.263 571 Q HA 0.026 4.368 4.340 0.003 0.000 0.289 571 Q C -0.411 175.530 176.000 -0.100 0.000 1.061 571 Q CA 0.373 56.145 55.803 -0.052 0.000 0.927 571 Q CB 0.244 28.959 28.738 -0.038 0.000 1.154 571 Q HN 0.077 nan 8.270 nan 0.000 0.378 572 I N 5.131 125.640 120.570 -0.101 0.000 2.396 572 I HA 0.208 4.380 4.170 0.003 0.000 0.292 572 I C -0.347 175.720 176.117 -0.084 0.000 0.999 572 I CA -0.650 60.553 61.300 -0.162 0.000 1.310 572 I CB 0.597 38.527 38.000 -0.116 0.000 1.404 572 I HN 0.576 nan 8.210 nan 0.000 0.496 573 L N 5.658 126.825 121.223 -0.093 0.000 2.329 573 L HA 0.455 4.797 4.340 0.003 0.000 0.279 573 L C 0.080 176.952 176.870 0.004 0.000 1.014 573 L CA -0.424 54.397 54.840 -0.032 0.000 0.814 573 L CB 1.328 43.369 42.059 -0.030 0.000 1.257 573 L HN 0.583 nan 8.230 nan 0.000 0.424 574 E N 2.779 122.996 120.200 0.028 0.000 2.218 574 E HA 0.278 4.630 4.350 0.003 0.000 0.263 574 E C -0.718 175.908 176.600 0.042 0.000 0.879 574 E CA -0.355 56.074 56.400 0.049 0.000 0.762 574 E CB 0.820 30.561 29.700 0.068 0.000 1.166 574 E HN 0.526 nan 8.360 nan 0.000 0.415 575 E N 3.849 124.073 120.200 0.040 0.000 2.360 575 E HA -0.288 4.064 4.350 0.003 0.000 0.238 575 E C -0.494 176.122 176.600 0.026 0.000 1.186 575 E CA 0.949 57.369 56.400 0.033 0.000 0.719 575 E CB -1.355 28.365 29.700 0.033 0.000 1.236 575 E HN 0.855 nan 8.360 nan 0.000 0.386 576 N N -2.537 116.176 118.700 0.022 0.000 2.863 576 N HA -0.232 4.510 4.740 0.003 0.000 0.245 576 N C 0.124 175.641 175.510 0.013 0.000 1.001 576 N CA 1.881 54.939 53.050 0.015 0.000 0.901 576 N CB -1.090 37.406 38.487 0.014 0.000 1.124 576 N HN 0.403 nan 8.380 nan 0.000 0.582 577 M N 0.796 120.407 119.600 0.018 0.000 2.472 577 M HA 0.247 4.728 4.480 0.003 0.000 0.331 577 M C 0.319 176.627 176.300 0.013 0.000 1.170 577 M CA -0.436 54.874 55.300 0.018 0.000 1.009 577 M CB 1.873 34.491 32.600 0.030 0.000 1.672 577 M HN -0.108 nan 8.290 nan 0.000 0.453 578 E N 1.654 121.857 120.200 0.004 0.000 2.351 578 E HA 0.119 4.471 4.350 0.003 0.000 0.266 578 E C -0.842 175.759 176.600 0.001 0.000 1.031 578 E CA -0.220 56.176 56.400 -0.006 0.000 0.911 578 E CB 0.693 30.383 29.700 -0.018 0.000 0.986 578 E HN 0.340 nan 8.360 nan 0.000 0.446 579 V N 5.068 124.985 119.914 0.006 0.000 2.529 579 V HA -0.045 4.076 4.120 0.003 0.000 0.292 579 V C 0.556 176.638 176.094 -0.019 0.000 1.028 579 V CA 0.487 62.801 62.300 0.024 0.000 1.074 579 V CB 0.501 32.353 31.823 0.048 0.000 0.958 579 V HN 0.593 nan 8.190 nan 0.000 0.481 580 E N 4.120 124.291 120.200 -0.048 0.000 2.202 580 E HA 0.599 4.951 4.350 0.003 0.000 0.272 580 E C -0.978 175.477 176.600 -0.241 0.000 0.951 580 E CA -0.747 55.501 56.400 -0.253 0.000 0.813 580 E CB 2.934 32.345 29.700 -0.482 0.000 1.151 580 E HN 0.445 nan 8.360 nan 0.000 0.398 581 I N 1.391 121.739 120.570 -0.369 0.000 2.498 581 I HA 0.243 4.415 4.170 0.003 0.000 0.290 581 I C -0.745 175.128 176.117 -0.406 0.000 1.032 581 I CA -0.417 60.781 61.300 -0.171 0.000 1.073 581 I CB 1.390 39.427 38.000 0.061 0.000 1.251 581 I HN 0.241 nan 8.210 nan 0.000 0.426 582 W N 6.037 127.292 121.300 -0.074 0.000 2.316 582 W HA 0.319 4.981 4.660 0.003 0.000 0.308 582 W C 0.331 176.787 176.519 -0.104 0.000 1.106 582 W CA -0.662 56.624 57.345 -0.097 0.000 1.262 582 W CB 1.728 31.148 29.460 -0.067 0.000 1.233 582 W HN 0.419 nan 8.180 nan 0.000 0.447 583 T N -0.159 114.380 114.554 -0.026 0.000 2.868 583 T HA 0.176 4.528 4.350 0.003 0.000 0.292 583 T C 1.312 176.009 174.700 -0.005 0.000 1.028 583 T CA -0.602 61.462 62.100 -0.060 0.000 1.059 583 T CB 1.193 69.961 68.868 -0.167 0.000 0.991 583 T HN 0.551 nan 8.240 nan 0.000 0.531 584 R N 0.589 121.078 120.500 -0.019 0.000 2.377 584 R HA -0.000 4.342 4.340 0.003 0.000 0.207 584 R C 0.981 177.272 176.300 -0.015 0.000 1.075 584 R CA 0.859 56.953 56.100 -0.011 0.000 1.035 584 R CB -0.231 30.056 30.300 -0.021 0.000 0.857 584 R HN 0.589 nan 8.270 nan 0.000 0.475 585 E N 0.198 120.381 120.200 -0.029 0.000 2.415 585 E HA 0.099 4.451 4.350 0.003 0.000 0.197 585 E C 1.149 177.737 176.600 -0.020 0.000 1.007 585 E CA 0.713 57.094 56.400 -0.031 0.000 0.890 585 E CB 0.802 30.471 29.700 -0.053 0.000 0.891 585 E HN 0.583 nan 8.360 nan 0.000 0.496 586 G N 1.840 110.640 108.800 -0.002 0.000 2.144 586 G HA2 -0.235 3.727 3.960 0.003 0.000 0.218 586 G HA3 -0.235 3.727 3.960 0.003 0.000 0.218 586 G C -0.064 174.846 174.900 0.016 0.000 0.988 586 G CA -0.090 45.031 45.100 0.035 0.000 0.659 586 G HN 0.239 nan 8.290 nan 0.000 0.522 587 E N 0.375 120.533 120.200 -0.070 0.000 2.301 587 E HA 0.409 4.761 4.350 0.003 0.000 0.275 587 E C 0.025 176.454 176.600 -0.285 0.000 1.030 587 E CA -0.465 55.836 56.400 -0.164 0.000 0.852 587 E CB 1.142 30.704 29.700 -0.230 0.000 1.060 587 E HN 0.173 nan 8.360 nan 0.000 0.401 588 K N 3.404 123.577 120.400 -0.380 0.000 2.263 588 K HA 0.248 4.570 4.320 0.003 0.000 0.272 588 K C -1.047 175.205 176.600 -0.580 0.000 1.033 588 K CA -0.294 55.567 56.287 -0.710 0.000 0.884 588 K CB 0.587 32.671 32.500 -0.694 0.000 1.107 588 K HN 0.361 nan 8.250 nan 0.000 0.460 589 K N 3.397 123.406 120.400 -0.651 0.000 2.468 589 K HA 0.285 4.606 4.320 0.003 0.000 0.252 589 K C -0.994 175.414 176.600 -0.320 0.000 0.932 589 K CA -0.857 55.108 56.287 -0.538 0.000 0.794 589 K CB 2.394 34.297 32.500 -0.996 0.000 1.241 589 K HN 0.365 nan 8.250 nan 0.000 0.428 590 K N 1.736 122.042 120.400 -0.156 0.000 2.350 590 K HA 0.091 4.413 4.320 0.003 0.000 0.279 590 K C -0.268 176.399 176.600 0.111 0.000 1.027 590 K CA -0.520 55.737 56.287 -0.050 0.000 0.969 590 K CB 0.418 32.889 32.500 -0.048 0.000 0.954 590 K HN 0.258 nan 8.250 nan 0.000 0.474 591 L N 4.397 125.664 121.223 0.074 0.000 2.407 591 L HA 0.090 4.432 4.340 0.003 0.000 0.282 591 L C -0.180 176.699 176.870 0.015 0.000 1.110 591 L CA 0.902 55.777 54.840 0.059 0.000 0.863 591 L CB -0.193 41.889 42.059 0.038 0.000 1.207 591 L HN 0.570 nan 8.230 nan 0.000 0.454 592 R N 6.618 127.107 120.500 -0.019 0.000 2.928 592 R HA 0.353 4.695 4.340 0.003 0.000 0.248 592 R C -2.865 173.411 176.300 -0.039 0.000 1.796 592 R CA -1.196 54.896 56.100 -0.014 0.000 1.477 592 R CB 1.058 31.361 30.300 0.005 0.000 1.484 592 R HN 0.392 nan 8.270 nan 0.000 0.623 593 P HA 0.110 nan 4.420 nan 0.000 0.278 593 P C -0.195 177.164 177.300 0.100 0.000 1.238 593 P CA -0.267 62.886 63.100 0.087 0.000 0.794 593 P CB 1.381 33.278 31.700 0.327 0.000 0.955 594 K N 1.349 121.773 120.400 0.039 0.000 2.103 594 K HA -0.076 4.245 4.320 0.003 0.000 0.207 594 K C 0.407 176.666 176.600 -0.569 0.000 1.048 594 K CA 1.487 57.500 56.287 -0.457 0.000 0.930 594 K CB 0.021 31.855 32.500 -1.110 0.000 0.716 594 K HN 0.585 nan 8.250 nan 0.000 0.444 595 W N 0.942 122.443 121.300 0.335 0.000 2.632 595 W HA 0.396 5.059 4.660 0.004 0.000 0.328 595 W C -0.705 176.067 176.519 0.422 0.000 1.044 595 W CA -0.865 56.671 57.345 0.317 0.000 1.225 595 W CB 0.726 30.241 29.460 0.091 0.000 1.396 595 W HN -0.124 nan 8.180 nan 0.000 0.499 596 L N 3.308 124.900 121.223 0.615 0.000 2.280 596 L HA 0.290 4.632 4.340 0.003 0.000 0.287 596 L C -0.193 176.906 176.870 0.381 0.000 1.023 596 L CA -0.057 55.062 54.840 0.465 0.000 0.819 596 L CB 1.159 43.416 42.059 0.330 0.000 1.212 596 L HN 0.269 nan 8.230 nan 0.000 0.420 597 D N 2.609 123.178 120.400 0.282 0.000 2.473 597 D HA 0.302 4.944 4.640 0.003 0.000 0.253 597 D C 0.606 176.702 176.300 -0.340 0.000 1.233 597 D CA -0.357 53.642 54.000 -0.002 0.000 0.908 597 D CB 2.291 43.182 40.800 0.152 0.000 1.170 597 D HN 0.559 nan 8.370 nan 0.000 0.558 598 A N 4.355 126.842 122.820 -0.555 0.000 2.076 598 A HA -0.185 4.137 4.320 0.003 0.000 0.220 598 A C 1.957 179.074 177.584 -0.779 0.000 1.160 598 A CA 1.105 52.468 52.037 -1.123 0.000 0.653 598 A CB -0.179 18.460 19.000 -0.603 0.000 0.801 598 A HN 0.635 nan 8.150 nan 0.000 0.455 599 R N -0.538 119.698 120.500 -0.439 0.000 2.152 599 R HA -0.104 4.238 4.340 0.003 0.000 0.232 599 R C 1.836 177.980 176.300 -0.260 0.000 1.117 599 R CA 1.519 57.449 56.100 -0.283 0.000 0.981 599 R CB -0.487 29.703 30.300 -0.183 0.000 0.870 599 R HN 0.620 nan 8.270 nan 0.000 0.451 600 V N -1.617 118.093 119.914 -0.340 0.000 3.623 600 V HA 0.015 4.137 4.120 0.003 0.000 0.271 600 V C 1.025 177.040 176.094 -0.133 0.000 1.248 600 V CA 0.649 62.767 62.300 -0.304 0.000 1.156 600 V CB -0.571 30.842 31.823 -0.683 0.000 0.870 600 V HN 0.448 nan 8.190 nan 0.000 0.453 601 Y N -2.210 118.032 120.300 -0.097 0.000 2.476 601 Y HA 0.791 5.343 4.550 0.003 0.000 0.261 601 Y C 2.042 177.947 175.900 0.008 0.000 1.077 601 Y CA 0.279 58.376 58.100 -0.005 0.000 1.240 601 Y CB -0.203 38.264 38.460 0.012 0.000 1.317 601 Y HN 0.074 nan 8.280 nan 0.000 0.540 602 A N 1.242 123.993 122.820 -0.115 0.000 1.832 602 A HA -0.126 4.196 4.320 0.003 0.000 0.214 602 A C 0.503 178.108 177.584 0.035 0.000 1.200 602 A CA 1.506 53.531 52.037 -0.020 0.000 0.610 602 A CB -0.896 18.020 19.000 -0.139 0.000 0.842 602 A HN 0.531 nan 8.150 nan 0.000 0.444 603 D N -0.615 119.787 120.400 0.003 0.000 2.350 603 D HA 0.239 4.881 4.640 0.003 0.000 0.249 603 D C -1.407 174.927 176.300 0.055 0.000 1.119 603 D CA -1.621 52.394 54.000 0.024 0.000 0.886 603 D CB 1.097 41.901 40.800 0.007 0.000 1.195 603 D HN 0.046 nan 8.370 nan 0.000 0.437 604 P HA -0.171 nan 4.420 nan 0.000 0.220 604 P C 1.358 178.703 177.300 0.076 0.000 1.148 604 P CA 0.940 64.085 63.100 0.074 0.000 0.803 604 P CB 0.133 31.868 31.700 0.058 0.000 0.782 605 M N -0.308 119.328 119.600 0.059 0.000 2.175 605 M HA -0.021 4.461 4.480 0.003 0.000 0.264 605 M C 2.287 178.634 176.300 0.077 0.000 1.063 605 M CA 1.425 56.762 55.300 0.061 0.000 1.119 605 M CB -1.883 30.743 32.600 0.043 0.000 1.377 605 M HN -0.073 nan 8.290 nan 0.000 0.415 606 A N 0.213 123.074 122.820 0.068 0.000 1.902 606 A HA -0.155 4.167 4.320 0.003 0.000 0.217 606 A C 2.208 179.877 177.584 0.141 0.000 1.181 606 A CA 1.324 53.406 52.037 0.076 0.000 0.623 606 A CB -0.932 18.081 19.000 0.022 0.000 0.818 606 A HN 0.400 nan 8.150 nan 0.000 0.443 607 L N -0.519 120.798 121.223 0.155 0.000 2.012 607 L HA -0.144 4.198 4.340 0.003 0.000 0.210 607 L C 2.164 179.169 176.870 0.225 0.000 1.073 607 L CA 2.346 57.324 54.840 0.230 0.000 0.748 607 L CB -0.630 41.553 42.059 0.206 0.000 0.891 607 L HN 0.177 nan 8.230 nan 0.000 0.431 608 K N 0.117 120.613 120.400 0.159 0.000 2.074 608 K HA -0.171 4.151 4.320 0.003 0.000 0.209 608 K C 1.879 178.569 176.600 0.151 0.000 1.048 608 K CA 1.680 58.049 56.287 0.136 0.000 0.926 608 K CB -0.745 31.815 32.500 0.100 0.000 0.713 608 K HN 0.418 nan 8.250 nan 0.000 0.444 609 D N -0.811 119.688 120.400 0.165 0.000 2.117 609 D HA -0.153 4.489 4.640 0.003 0.000 0.197 609 D C 1.725 178.184 176.300 0.264 0.000 0.987 609 D CA 0.817 54.928 54.000 0.185 0.000 0.829 609 D CB -0.245 40.653 40.800 0.163 0.000 0.961 609 D HN 0.134 nan 8.370 nan 0.000 0.460 610 F N 1.707 121.733 119.950 0.126 0.000 2.259 610 F HA -0.040 4.488 4.527 0.002 0.000 0.298 610 F C 1.998 177.905 175.800 0.178 0.000 1.088 610 F CA 1.042 59.132 58.000 0.151 0.000 1.358 610 F CB 0.058 39.128 39.000 0.117 0.000 1.040 610 F HN -0.193 nan 8.300 nan 0.000 0.505 611 K N -0.059 120.402 120.400 0.102 0.000 2.057 611 K HA -0.165 4.157 4.320 0.003 0.000 0.207 611 K C 1.975 178.580 176.600 0.009 0.000 1.049 611 K CA 1.514 57.808 56.287 0.013 0.000 0.931 611 K CB -0.196 32.362 32.500 0.097 0.000 0.714 611 K HN 0.150 nan 8.250 nan 0.000 0.440 612 E N 0.300 120.544 120.200 0.073 0.000 2.110 612 E HA -0.187 4.165 4.350 0.003 0.000 0.193 612 E C 1.796 178.427 176.600 0.051 0.000 0.988 612 E CA 0.948 57.391 56.400 0.071 0.000 0.804 612 E CB -0.250 29.512 29.700 0.103 0.000 0.745 612 E HN 0.264 nan 8.360 nan 0.000 0.458 613 F N 1.572 121.475 119.950 -0.079 0.000 2.075 613 F HA -0.167 4.362 4.527 0.002 0.000 0.297 613 F C 2.286 177.931 175.800 -0.258 0.000 1.113 613 F CA 1.696 59.622 58.000 -0.123 0.000 1.218 613 F CB -0.376 38.589 39.000 -0.058 0.000 0.984 613 F HN -0.008 nan 8.300 nan 0.000 0.472 614 A N -0.540 122.067 122.820 -0.355 0.000 1.940 614 A HA -0.184 4.138 4.320 0.003 0.000 0.219 614 A C 2.303 179.788 177.584 -0.166 0.000 1.176 614 A CA 1.982 53.743 52.037 -0.459 0.000 0.631 614 A CB -1.298 17.384 19.000 -0.530 0.000 0.814 614 A HN 0.447 nan 8.150 nan 0.000 0.446 615 S N -1.758 113.883 115.700 -0.098 0.000 2.442 615 S HA 0.178 4.649 4.470 0.003 0.000 0.236 615 S C 1.597 176.145 174.600 -0.087 0.000 1.007 615 S CA 1.354 59.532 58.200 -0.035 0.000 0.965 615 S CB -0.283 62.921 63.200 0.007 0.000 0.773 615 S HN 1.728 nan 8.310 nan 0.000 0.504 616 G N 0.961 109.648 108.800 -0.188 0.000 2.157 616 G HA2 -0.247 3.715 3.960 0.003 0.000 0.239 616 G HA3 -0.247 3.715 3.960 0.003 0.000 0.239 616 G C 0.545 175.376 174.900 -0.116 0.000 0.982 616 G CA 0.074 45.059 45.100 -0.193 0.000 0.650 616 G HN 0.489 nan 8.290 nan 0.000 0.527 617 R N -0.095 120.361 120.500 -0.072 0.000 2.391 617 R HA 0.365 4.707 4.340 0.003 0.000 0.249 617 R C 0.868 177.186 176.300 0.031 0.000 0.957 617 R CA 0.413 56.508 56.100 -0.009 0.000 1.093 617 R CB 0.303 30.611 30.300 0.014 0.000 1.156 617 R HN 0.332 nan 8.270 nan 0.000 0.526 618 K N 0.000 120.413 120.400 0.021 0.000 2.780 618 K HA 0.000 4.322 4.320 0.003 0.000 0.191 618 K CA 0.000 56.370 56.287 0.139 0.000 0.838 618 K CB 0.000 32.650 32.500 0.250 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543