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 2jlq_1_A DATA FIRST_RESID 168 DATA SEQUENCE GSAMGEPDYE VDEDIFRKKR LTIMDLHPGA GKTKRILPSI VREALLRRLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQTPAV KSDHTGREIV DLMCHATFTT DATA SEQUENCE RLLSSTRVPN YNLIVMDEAH FTDPCSVAAR GYISTRVEMG EAAAIFMTAT DATA SEQUENCE PPGSTDPFPQ 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 3.427 3.960 -0.889 0.000 0.244 168 G C 0.000 174.903 174.900 0.006 0.000 0.946 168 G CA 0.000 45.103 45.100 0.005 0.000 0.502 169 S N -1.549 114.155 115.700 0.006 0.000 2.625 169 S HA 0.895 4.832 4.470 -0.889 0.000 0.271 169 S C -0.353 174.251 174.600 0.008 0.000 1.161 169 S CA -0.045 58.160 58.200 0.007 0.000 0.820 169 S CB 1.480 64.684 63.200 0.008 0.000 1.137 169 S HN 2.318 nan 8.310 nan 0.000 0.470 170 A N 1.180 124.005 122.820 0.009 0.000 2.306 170 A HA 0.656 4.442 4.320 -0.889 0.000 0.314 170 A C 0.989 178.580 177.584 0.011 0.000 1.164 170 A CA -0.823 51.219 52.037 0.009 0.000 0.822 170 A CB 0.647 19.653 19.000 0.010 0.000 1.130 170 A HN 1.117 nan 8.150 nan 0.000 0.496 171 M N 2.650 122.257 119.600 0.012 0.000 2.080 171 M HA 0.120 4.067 4.480 -0.889 0.000 0.260 171 M C 1.205 177.515 176.300 0.017 0.000 1.068 171 M CA 2.443 57.751 55.300 0.014 0.000 1.109 171 M CB -0.371 32.237 32.600 0.013 0.000 1.342 171 M HN 1.532 nan 8.290 nan 0.000 0.405 172 G N 0.685 109.495 108.800 0.017 0.000 2.752 172 G HA2 -0.328 3.099 3.960 -0.889 0.000 0.234 172 G HA3 -0.328 3.099 3.960 -0.889 0.000 0.234 172 G C -0.617 174.298 174.900 0.025 0.000 1.367 172 G CA 0.066 45.178 45.100 0.020 0.000 0.879 172 G HN 0.699 nan 8.290 nan 0.000 0.563 173 E N 1.446 121.664 120.200 0.028 0.000 2.415 173 E HA 0.299 4.116 4.350 -0.889 0.000 0.260 173 E C -1.298 175.330 176.600 0.045 0.000 1.016 173 E CA -0.928 55.495 56.400 0.038 0.000 0.924 173 E CB 0.370 30.093 29.700 0.038 0.000 0.961 173 E HN 0.385 nan 8.360 nan 0.000 0.459 174 P HA 0.099 nan 4.420 nan 0.000 0.274 174 P C -0.877 176.469 177.300 0.076 0.000 1.246 174 P CA -0.464 62.667 63.100 0.053 0.000 0.795 174 P CB 0.576 32.303 31.700 0.044 0.000 1.006 175 D N 0.383 120.823 120.400 0.066 0.000 2.533 175 D HA -0.085 4.022 4.640 -0.889 0.000 0.236 175 D C -0.213 176.157 176.300 0.117 0.000 1.137 175 D CA 0.637 54.688 54.000 0.085 0.000 0.867 175 D CB -0.293 40.540 40.800 0.054 0.000 1.170 175 D HN 0.321 nan 8.370 nan 0.000 0.474 176 Y N 2.456 122.773 120.300 0.027 0.000 2.556 176 Y HA 0.085 4.102 4.550 -0.888 0.000 0.352 176 Y C 0.406 176.327 175.900 0.035 0.000 1.006 176 Y CA -0.831 57.286 58.100 0.029 0.000 1.277 176 Y CB 0.174 38.653 38.460 0.032 0.000 1.136 176 Y HN 0.300 nan 8.280 nan 0.000 0.523 177 E N 4.593 124.601 120.200 -0.319 0.000 2.259 177 E HA 0.429 4.245 4.350 -0.889 0.000 0.281 177 E C -1.356 174.953 176.600 -0.484 0.000 1.037 177 E CA -0.736 55.500 56.400 -0.273 0.000 0.854 177 E CB 1.064 30.671 29.700 -0.155 0.000 1.051 177 E HN 0.367 nan 8.360 nan 0.000 0.409 178 V N 3.458 123.228 119.914 -0.239 0.000 2.546 178 V HA 0.039 3.625 4.120 -0.889 0.000 0.284 178 V C 0.271 176.298 176.094 -0.112 0.000 1.050 178 V CA -0.655 61.542 62.300 -0.173 0.000 0.981 178 V CB 1.298 33.203 31.823 0.136 0.000 0.990 178 V HN 0.814 nan 8.190 nan 0.000 0.474 179 D N 3.066 123.375 120.400 -0.153 0.000 2.382 179 D HA -0.002 4.105 4.640 -0.889 0.000 0.259 179 D C 1.108 177.344 176.300 -0.107 0.000 1.224 179 D CA 0.092 54.025 54.000 -0.112 0.000 0.894 179 D CB 1.248 41.983 40.800 -0.110 0.000 1.127 179 D HN 0.703 nan 8.370 nan 0.000 0.487 180 E N 2.894 123.094 120.200 0.000 0.000 2.233 180 E HA -0.258 3.559 4.350 -0.889 0.000 0.199 180 E C 1.116 177.733 176.600 0.030 0.000 1.004 180 E CA 1.555 58.014 56.400 0.098 0.000 0.819 180 E CB 0.006 29.761 29.700 0.091 0.000 0.738 180 E HN 0.604 nan 8.360 nan 0.000 0.478 181 D N -0.535 119.836 120.400 -0.049 0.000 2.218 181 D HA -0.146 3.961 4.640 -0.889 0.000 0.204 181 D C 1.861 178.093 176.300 -0.113 0.000 0.976 181 D CA 1.448 55.415 54.000 -0.054 0.000 0.853 181 D CB -0.194 40.574 40.800 -0.053 0.000 0.939 181 D HN 0.542 nan 8.370 nan 0.000 0.481 182 I N -2.972 117.436 120.570 -0.269 0.000 3.001 182 I HA -0.006 3.630 4.170 -0.889 0.000 0.268 182 I C 0.710 176.610 176.117 -0.362 0.000 1.267 182 I CA 0.674 61.757 61.300 -0.363 0.000 1.472 182 I CB -0.318 37.387 38.000 -0.492 0.000 1.089 182 I HN -0.164 nan 8.210 nan 0.000 0.468 183 F N 1.561 121.514 119.950 0.004 0.000 2.749 183 F HA 0.358 4.352 4.527 -0.888 0.000 0.300 183 F C 1.143 176.943 175.800 0.000 0.000 1.103 183 F CA -0.595 57.408 58.000 0.005 0.000 1.342 183 F CB -0.293 38.713 39.000 0.011 0.000 1.098 183 F HN -0.148 nan 8.300 nan 0.000 0.586 184 R N 1.707 122.278 120.500 0.119 0.000 2.389 184 R HA 0.163 3.970 4.340 -0.889 0.000 0.295 184 R C 0.353 176.680 176.300 0.044 0.000 1.075 184 R CA -0.465 55.679 56.100 0.073 0.000 1.005 184 R CB 0.584 30.907 30.300 0.038 0.000 0.987 184 R HN -0.091 nan 8.270 nan 0.000 0.452 185 K N 3.014 123.439 120.400 0.042 0.000 2.485 185 K HA -0.071 3.716 4.320 -0.889 0.000 0.277 185 K C 0.369 176.973 176.600 0.006 0.000 0.990 185 K CA 0.419 56.720 56.287 0.025 0.000 0.994 185 K CB 0.448 32.962 32.500 0.024 0.000 0.906 185 K HN 0.622 nan 8.250 nan 0.000 0.488 186 K N 0.064 120.461 120.400 -0.005 0.000 3.548 186 K HA -0.138 3.649 4.320 -0.889 0.000 0.296 186 K C -0.386 176.198 176.600 -0.026 0.000 1.324 186 K CA 0.968 57.246 56.287 -0.014 0.000 0.976 186 K CB -0.376 32.119 32.500 -0.008 0.000 1.294 186 K HN 0.474 nan 8.250 nan 0.000 0.464 187 R N 1.095 121.575 120.500 -0.033 0.000 2.229 187 R HA 0.371 4.177 4.340 -0.889 0.000 0.328 187 R C -0.320 175.922 176.300 -0.097 0.000 1.009 187 R CA -0.522 55.546 56.100 -0.054 0.000 0.864 187 R CB 0.672 30.943 30.300 -0.048 0.000 1.085 187 R HN 0.175 nan 8.270 nan 0.000 0.453 188 L N 2.415 123.565 121.223 -0.122 0.000 2.295 188 L HA 0.358 4.165 4.340 -0.889 0.000 0.281 188 L C -0.631 176.125 176.870 -0.191 0.000 1.018 188 L CA -0.127 54.575 54.840 -0.231 0.000 0.841 188 L CB 1.437 43.323 42.059 -0.287 0.000 1.218 188 L HN 0.503 nan 8.230 nan 0.000 0.424 189 T N 5.857 120.297 114.554 -0.189 0.000 2.799 189 T HA 0.507 4.324 4.350 -0.889 0.000 0.286 189 T C -0.010 174.640 174.700 -0.084 0.000 0.973 189 T CA -0.119 61.914 62.100 -0.111 0.000 1.035 189 T CB 0.862 69.671 68.868 -0.098 0.000 0.932 189 T HN 0.339 nan 8.240 nan 0.000 0.469 190 I N 5.123 125.684 120.570 -0.016 0.000 2.321 190 I HA 0.514 4.150 4.170 -0.889 0.000 0.291 190 I C 0.249 176.389 176.117 0.040 0.000 0.998 190 I CA -0.635 60.694 61.300 0.049 0.000 1.227 190 I CB 0.940 38.999 38.000 0.098 0.000 1.368 190 I HN 0.569 nan 8.210 nan 0.000 0.466 191 M N 3.785 123.407 119.600 0.038 0.000 2.667 191 M HA 0.683 4.630 4.480 -0.889 0.000 0.286 191 M C -1.926 174.355 176.300 -0.031 0.000 1.270 191 M CA -0.773 54.537 55.300 0.017 0.000 0.826 191 M CB 2.707 35.319 32.600 0.022 0.000 1.743 191 M HN 0.247 nan 8.290 nan 0.000 0.460 192 D N 0.992 121.335 120.400 -0.094 0.000 2.629 192 D HA 0.436 4.543 4.640 -0.889 0.000 0.250 192 D C -0.207 175.885 176.300 -0.346 0.000 1.126 192 D CA -0.514 53.304 54.000 -0.303 0.000 0.852 192 D CB 2.103 42.570 40.800 -0.555 0.000 1.335 192 D HN 0.824 nan 8.370 nan 0.000 0.518 193 L N 2.425 123.504 121.223 -0.239 0.000 2.509 193 L HA 0.074 3.881 4.340 -0.889 0.000 0.222 193 L C 0.095 176.968 176.870 0.005 0.000 1.123 193 L CA 0.080 54.867 54.840 -0.088 0.000 0.856 193 L CB -0.519 41.501 42.059 -0.065 0.000 0.985 193 L HN 0.653 nan 8.230 nan 0.000 0.456 194 H N -1.422 117.644 119.070 -0.006 0.000 2.677 194 H HA -0.099 3.922 4.556 -0.891 0.000 0.321 194 H C -2.197 173.133 175.328 0.004 0.000 1.171 194 H CA -0.422 55.626 56.048 0.000 0.000 1.139 194 H CB -1.555 28.209 29.762 0.004 0.000 1.515 194 H HN 0.309 nan 8.280 nan 0.000 0.423 195 P HA 0.158 nan 4.420 nan 0.000 0.268 195 P C 1.275 178.613 177.300 0.064 0.000 1.205 195 P CA 1.279 64.410 63.100 0.051 0.000 0.771 195 P CB 1.350 33.065 31.700 0.025 0.000 0.858 196 G N 1.471 110.305 108.800 0.056 0.000 2.184 196 G HA2 -0.172 3.254 3.960 -0.889 0.000 0.206 196 G HA3 -0.172 3.254 3.960 -0.889 0.000 0.206 196 G C 0.932 175.864 174.900 0.052 0.000 0.995 196 G CA 0.331 45.465 45.100 0.057 0.000 0.651 196 G HN 0.694 nan 8.290 nan 0.000 0.511 197 A N 0.013 122.863 122.820 0.050 0.000 1.930 197 A HA 0.592 4.379 4.320 -0.889 0.000 0.215 197 A C 1.649 179.251 177.584 0.030 0.000 1.176 197 A CA 1.993 54.055 52.037 0.040 0.000 0.632 197 A CB -0.089 18.933 19.000 0.037 0.000 0.819 197 A HN 1.793 nan 8.150 nan 0.000 0.445 198 G N -0.038 108.780 108.800 0.029 0.000 2.533 198 G HA2 0.499 3.926 3.960 -0.889 0.000 0.310 198 G HA3 0.499 3.926 3.960 -0.889 0.000 0.310 198 G C -0.087 174.829 174.900 0.027 0.000 1.266 198 G CA -0.232 44.887 45.100 0.032 0.000 0.967 198 G HN 0.395 nan 8.290 nan 0.000 0.493 199 K N 0.208 120.626 120.400 0.029 0.000 2.706 199 K HA 0.233 4.019 4.320 -0.889 0.000 0.203 199 K C 0.552 177.170 176.600 0.029 0.000 1.102 199 K CA -0.228 56.076 56.287 0.028 0.000 1.058 199 K CB 0.630 33.144 32.500 0.024 0.000 0.779 199 K HN 0.309 nan 8.250 nan 0.000 0.483 200 T N -2.600 111.965 114.554 0.018 0.000 3.399 200 T HA 0.275 4.092 4.350 -0.889 0.000 0.305 200 T C 0.808 175.484 174.700 -0.040 0.000 0.983 200 T CA -0.625 61.467 62.100 -0.013 0.000 0.967 200 T CB 0.174 69.046 68.868 0.006 0.000 1.186 200 T HN 0.079 nan 8.240 nan 0.000 0.504 201 K N 1.471 121.861 120.400 -0.015 0.000 2.211 201 K HA 0.102 3.889 4.320 -0.889 0.000 0.203 201 K C 2.051 178.635 176.600 -0.027 0.000 1.050 201 K CA 0.825 57.103 56.287 -0.015 0.000 0.945 201 K CB 0.037 32.539 32.500 0.003 0.000 0.732 201 K HN 0.318 nan 8.250 nan 0.000 0.451 202 R N 0.136 120.618 120.500 -0.030 0.000 2.334 202 R HA 0.205 4.012 4.340 -0.889 0.000 0.216 202 R C 1.784 178.036 176.300 -0.080 0.000 0.905 202 R CA 0.033 56.125 56.100 -0.013 0.000 1.064 202 R CB 0.144 30.471 30.300 0.044 0.000 1.046 202 R HN 0.145 nan 8.270 nan 0.000 0.508 203 I N 0.574 121.005 120.570 -0.232 0.000 2.162 203 I HA -0.256 3.380 4.170 -0.889 0.000 0.238 203 I C 2.154 178.084 176.117 -0.312 0.000 1.076 203 I CA 1.086 62.037 61.300 -0.581 0.000 1.353 203 I CB -0.170 37.424 38.000 -0.677 0.000 1.063 203 I HN 0.144 nan 8.210 nan 0.000 0.408 204 L N 1.910 123.034 121.223 -0.165 0.000 2.056 204 L HA -0.047 3.759 4.340 -0.889 0.000 0.207 204 L C -0.629 176.235 176.870 -0.010 0.000 1.078 204 L CA 2.197 56.995 54.840 -0.069 0.000 0.749 204 L CB -1.718 40.312 42.059 -0.048 0.000 0.901 204 L HN 0.016 nan 8.230 nan 0.000 0.433 205 P HA -0.137 nan 4.420 nan 0.000 0.216 205 P C 1.803 179.139 177.300 0.061 0.000 1.153 205 P CA 1.884 64.999 63.100 0.025 0.000 0.858 205 P CB -0.027 31.685 31.700 0.020 0.000 0.789 206 S N -0.907 114.844 115.700 0.086 0.000 2.368 206 S HA -0.092 3.845 4.470 -0.889 0.000 0.224 206 S C 1.917 176.646 174.600 0.216 0.000 1.029 206 S CA 0.966 59.268 58.200 0.171 0.000 0.988 206 S CB -1.066 62.316 63.200 0.304 0.000 0.838 206 S HN 0.102 nan 8.310 nan 0.000 0.462 207 I N 1.257 121.955 120.570 0.213 0.000 2.163 207 I HA -0.173 3.463 4.170 -0.889 0.000 0.243 207 I C 2.146 178.411 176.117 0.246 0.000 1.085 207 I CA 1.000 62.465 61.300 0.274 0.000 1.347 207 I CB -0.423 37.679 38.000 0.170 0.000 1.044 207 I HN 0.151 nan 8.210 nan 0.000 0.408 208 V N 0.434 120.430 119.914 0.137 0.000 2.358 208 V HA -0.248 3.339 4.120 -0.889 0.000 0.246 208 V C 2.547 178.679 176.094 0.064 0.000 1.047 208 V CA 1.679 64.033 62.300 0.090 0.000 1.035 208 V CB -0.752 31.103 31.823 0.053 0.000 0.658 208 V HN 0.349 nan 8.190 nan 0.000 0.452 209 R N -0.255 120.287 120.500 0.069 0.000 2.083 209 R HA -0.154 3.653 4.340 -0.889 0.000 0.237 209 R C 2.396 178.706 176.300 0.016 0.000 1.137 209 R CA 1.522 57.648 56.100 0.043 0.000 0.951 209 R CB -0.212 30.122 30.300 0.056 0.000 0.851 209 R HN 0.495 nan 8.270 nan 0.000 0.434 210 E N 0.054 120.284 120.200 0.050 0.000 2.152 210 E HA -0.091 3.726 4.350 -0.889 0.000 0.192 210 E C 1.871 178.283 176.600 -0.314 0.000 0.983 210 E CA 0.986 57.361 56.400 -0.043 0.000 0.818 210 E CB -0.116 29.673 29.700 0.148 0.000 0.758 210 E HN 0.321 nan 8.360 nan 0.000 0.467 211 A N 1.163 123.841 122.820 -0.237 0.000 1.902 211 A HA -0.142 3.644 4.320 -0.889 0.000 0.217 211 A C 2.342 179.812 177.584 -0.189 0.000 1.181 211 A CA 1.104 52.959 52.037 -0.304 0.000 0.623 211 A CB -0.658 18.334 19.000 -0.013 0.000 0.818 211 A HN 0.187 nan 8.150 nan 0.000 0.443 212 L N -1.256 119.910 121.223 -0.096 0.000 2.156 212 L HA -0.112 3.694 4.340 -0.889 0.000 0.208 212 L C 2.356 179.180 176.870 -0.077 0.000 1.095 212 L CA 0.401 55.203 54.840 -0.063 0.000 0.770 212 L CB -0.435 41.608 42.059 -0.027 0.000 0.914 212 L HN 0.271 nan 8.230 nan 0.000 0.439 213 L N -0.245 120.921 121.223 -0.095 0.000 2.079 213 L HA -0.190 3.616 4.340 -0.889 0.000 0.210 213 L C 2.351 179.154 176.870 -0.112 0.000 1.081 213 L CA 1.755 56.541 54.840 -0.089 0.000 0.752 213 L CB -0.482 41.527 42.059 -0.083 0.000 0.896 213 L HN 0.112 nan 8.230 nan 0.000 0.433 214 R N -0.697 119.695 120.500 -0.181 0.000 2.334 214 R HA 0.150 3.957 4.340 -0.889 0.000 0.220 214 R C 0.032 176.262 176.300 -0.116 0.000 0.917 214 R CA -0.167 55.826 56.100 -0.177 0.000 1.073 214 R CB 0.197 30.311 30.300 -0.310 0.000 1.056 214 R HN 0.071 nan 8.270 nan 0.000 0.506 215 R N 0.282 120.728 120.500 -0.090 0.000 3.641 215 R HA -0.189 3.617 4.340 -0.889 0.000 0.286 215 R C -0.753 175.523 176.300 -0.040 0.000 1.153 215 R CA 0.650 56.719 56.100 -0.052 0.000 0.775 215 R CB -2.603 27.675 30.300 -0.036 0.000 1.215 215 R HN 0.286 nan 8.270 nan 0.000 0.474 216 L N 1.300 122.490 121.223 -0.055 0.000 2.371 216 L HA 0.257 4.064 4.340 -0.889 0.000 0.272 216 L C 1.173 178.059 176.870 0.028 0.000 1.124 216 L CA -0.279 54.552 54.840 -0.015 0.000 0.816 216 L CB 0.585 42.627 42.059 -0.030 0.000 1.129 216 L HN -0.097 nan 8.230 nan 0.000 0.448 217 R N 1.990 122.529 120.500 0.065 0.000 2.291 217 R HA 0.215 4.021 4.340 -0.889 0.000 0.333 217 R C -0.611 175.829 176.300 0.234 0.000 1.082 217 R CA -0.141 56.032 56.100 0.122 0.000 0.948 217 R CB 0.104 30.452 30.300 0.080 0.000 1.009 217 R HN 0.520 nan 8.270 nan 0.000 0.460 218 T N 3.961 118.629 114.554 0.190 0.000 2.824 218 T HA 0.385 4.201 4.350 -0.889 0.000 0.280 218 T C -0.771 173.915 174.700 -0.022 0.000 0.995 218 T CA -0.592 61.567 62.100 0.098 0.000 1.009 218 T CB 1.279 70.178 68.868 0.051 0.000 0.955 218 T HN 0.219 nan 8.240 nan 0.000 0.452 219 L N 4.314 125.385 121.223 -0.254 0.000 2.362 219 L HA 0.697 4.503 4.340 -0.889 0.000 0.275 219 L C -1.440 175.232 176.870 -0.329 0.000 0.998 219 L CA -0.620 53.885 54.840 -0.558 0.000 0.820 219 L CB 1.116 42.405 42.059 -1.283 0.000 1.270 219 L HN 0.634 nan 8.230 nan 0.000 0.415 220 I N 5.971 126.393 120.570 -0.247 0.000 2.378 220 I HA 0.393 4.029 4.170 -0.889 0.000 0.291 220 I C -0.890 175.145 176.117 -0.138 0.000 0.992 220 I CA -0.566 60.648 61.300 -0.144 0.000 1.154 220 I CB 1.610 39.573 38.000 -0.061 0.000 1.315 220 I HN 0.438 nan 8.210 nan 0.000 0.448 221 L N 6.188 127.353 121.223 -0.098 0.000 2.298 221 L HA 0.710 4.516 4.340 -0.889 0.000 0.284 221 L C 0.123 177.082 176.870 0.148 0.000 1.013 221 L CA -0.490 54.353 54.840 0.005 0.000 0.824 221 L CB 1.602 43.626 42.059 -0.058 0.000 1.221 221 L HN 0.662 nan 8.230 nan 0.000 0.418 222 A N 5.363 128.250 122.820 0.112 0.000 2.312 222 A HA 0.718 4.505 4.320 -0.889 0.000 0.328 222 A C -1.845 175.581 177.584 -0.264 0.000 1.158 222 A CA -1.516 50.518 52.037 -0.004 0.000 0.821 222 A CB 0.874 19.873 19.000 -0.003 0.000 1.170 222 A HN 0.547 nan 8.150 nan 0.000 0.490 223 P HA -0.015 nan 4.420 nan 0.000 0.219 223 P C 0.537 177.628 177.300 -0.349 0.000 1.150 223 P CA 1.672 64.314 63.100 -0.762 0.000 0.814 223 P CB -0.003 31.311 31.700 -0.644 0.000 0.787 224 T N -5.069 109.343 114.554 -0.237 0.000 2.864 224 T HA 0.490 4.307 4.350 -0.889 0.000 0.299 224 T C 0.793 175.475 174.700 -0.030 0.000 1.166 224 T CA -0.839 61.187 62.100 -0.124 0.000 1.007 224 T CB 2.525 71.286 68.868 -0.178 0.000 1.219 224 T HN -0.258 nan 8.240 nan 0.000 0.506 225 R N 0.711 121.226 120.500 0.026 0.000 2.105 225 R HA -0.027 3.779 4.340 -0.889 0.000 0.239 225 R C 1.923 178.205 176.300 -0.031 0.000 1.135 225 R CA 1.925 58.035 56.100 0.018 0.000 0.967 225 R CB -1.498 28.820 30.300 0.030 0.000 0.861 225 R HN 0.591 nan 8.270 nan 0.000 0.442 226 V N -0.354 119.573 119.914 0.022 0.000 2.252 226 V HA -0.278 3.308 4.120 -0.889 0.000 0.249 226 V C 2.302 178.388 176.094 -0.013 0.000 1.056 226 V CA 2.079 64.395 62.300 0.026 0.000 1.022 226 V CB -0.469 31.405 31.823 0.085 0.000 0.641 226 V HN 0.236 nan 8.190 nan 0.000 0.445 227 V N 0.059 119.948 119.914 -0.042 0.000 2.407 227 V HA -0.258 3.329 4.120 -0.889 0.000 0.248 227 V C 2.668 178.740 176.094 -0.036 0.000 1.055 227 V CA 1.896 64.162 62.300 -0.056 0.000 1.049 227 V CB -1.170 30.593 31.823 -0.100 0.000 0.662 227 V HN 0.580 nan 8.190 nan 0.000 0.455 228 A N 0.159 122.962 122.820 -0.029 0.000 1.883 228 A HA -0.194 3.592 4.320 -0.889 0.000 0.217 228 A C 2.438 179.981 177.584 -0.068 0.000 1.186 228 A CA 2.335 54.368 52.037 -0.005 0.000 0.624 228 A CB -0.831 18.212 19.000 0.071 0.000 0.822 228 A HN 0.589 nan 8.150 nan 0.000 0.444 229 A N -0.292 122.454 122.820 -0.122 0.000 1.933 229 A HA -0.159 3.628 4.320 -0.889 0.000 0.218 229 A C 1.892 179.443 177.584 -0.055 0.000 1.175 229 A CA 1.596 53.559 52.037 -0.123 0.000 0.628 229 A CB -0.527 18.401 19.000 -0.122 0.000 0.814 229 A HN 0.656 nan 8.150 nan 0.000 0.444 230 E N -0.646 119.536 120.200 -0.030 0.000 2.150 230 E HA -0.143 3.673 4.350 -0.889 0.000 0.193 230 E C 2.012 178.606 176.600 -0.010 0.000 0.985 230 E CA 1.198 57.592 56.400 -0.010 0.000 0.814 230 E CB -0.260 29.444 29.700 0.006 0.000 0.752 230 E HN 0.662 nan 8.360 nan 0.000 0.466 231 M N 0.502 120.095 119.600 -0.011 0.000 2.132 231 M HA -0.147 3.800 4.480 -0.889 0.000 0.263 231 M C 2.126 178.428 176.300 0.002 0.000 1.065 231 M CA 1.277 56.576 55.300 -0.002 0.000 1.122 231 M CB -0.117 32.487 32.600 0.006 0.000 1.365 231 M HN 0.053 nan 8.290 nan 0.000 0.411 232 E N 0.173 120.372 120.200 -0.002 0.000 2.097 232 E HA -0.271 3.545 4.350 -0.889 0.000 0.196 232 E C 1.861 178.461 176.600 -0.000 0.000 1.000 232 E CA 1.561 57.962 56.400 0.003 0.000 0.804 232 E CB -0.085 29.605 29.700 -0.016 0.000 0.740 232 E HN 0.401 nan 8.360 nan 0.000 0.454 233 E N 0.553 120.749 120.200 -0.007 0.000 2.072 233 E HA -0.102 3.715 4.350 -0.889 0.000 0.191 233 E C 1.807 178.408 176.600 0.002 0.000 0.985 233 E CA 1.215 57.613 56.400 -0.003 0.000 0.801 233 E CB -0.149 29.547 29.700 -0.006 0.000 0.750 233 E HN 0.221 nan 8.360 nan 0.000 0.452 234 A N 0.076 122.897 122.820 0.001 0.000 1.972 234 A HA -0.055 3.732 4.320 -0.889 0.000 0.219 234 A C 1.827 179.415 177.584 0.006 0.000 1.169 234 A CA 1.082 53.121 52.037 0.002 0.000 0.635 234 A CB -0.331 18.669 19.000 -0.001 0.000 0.810 234 A HN 0.318 nan 8.150 nan 0.000 0.446 235 L N -0.830 120.398 121.223 0.008 0.000 2.741 235 L HA 0.217 4.024 4.340 -0.889 0.000 0.237 235 L C 0.872 177.751 176.870 0.014 0.000 1.178 235 L CA -0.461 54.386 54.840 0.013 0.000 0.973 235 L CB -0.104 41.964 42.059 0.015 0.000 1.255 235 L HN 0.227 nan 8.230 nan 0.000 0.498 236 R N 0.582 121.089 120.500 0.011 0.000 2.585 236 R HA 0.246 4.053 4.340 -0.889 0.000 0.275 236 R C 1.259 177.566 176.300 0.012 0.000 1.018 236 R CA 1.345 57.452 56.100 0.011 0.000 1.072 236 R CB 0.321 30.626 30.300 0.008 0.000 0.953 236 R HN 0.305 nan 8.270 nan 0.000 0.419 237 G N 2.821 111.628 108.800 0.013 0.000 2.213 237 G HA2 -0.252 3.175 3.960 -0.889 0.000 0.236 237 G HA3 -0.252 3.175 3.960 -0.889 0.000 0.236 237 G C -0.166 174.742 174.900 0.013 0.000 0.991 237 G CA -0.031 45.077 45.100 0.012 0.000 0.629 237 G HN 0.457 nan 8.290 nan 0.000 0.517 238 L N 1.631 122.863 121.223 0.015 0.000 2.334 238 L HA 0.522 4.328 4.340 -0.889 0.000 0.272 238 L C -1.697 175.182 176.870 0.015 0.000 1.020 238 L CA -2.345 52.505 54.840 0.015 0.000 0.812 238 L CB 1.672 43.742 42.059 0.018 0.000 1.264 238 L HN -0.112 nan 8.230 nan 0.000 0.439 239 P HA 0.119 nan 4.420 nan 0.000 0.241 239 P C -0.775 176.536 177.300 0.017 0.000 1.760 239 P CA 0.035 63.142 63.100 0.012 0.000 1.081 239 P CB -0.412 31.292 31.700 0.006 0.000 1.975 240 I N 1.833 122.417 120.570 0.024 0.000 2.428 240 I HA 0.384 4.021 4.170 -0.889 0.000 0.296 240 I C 0.869 177.013 176.117 0.045 0.000 0.985 240 I CA -0.694 60.626 61.300 0.033 0.000 1.260 240 I CB 1.366 39.389 38.000 0.038 0.000 1.389 240 I HN 0.167 nan 8.210 nan 0.000 0.484 241 R N 4.860 125.389 120.500 0.050 0.000 2.468 241 R HA 0.253 4.059 4.340 -0.889 0.000 0.302 241 R C -1.295 175.052 176.300 0.079 0.000 1.041 241 R CA -0.683 55.453 56.100 0.061 0.000 0.899 241 R CB 1.245 31.564 30.300 0.032 0.000 1.167 241 R HN 0.522 nan 8.270 nan 0.000 0.483 242 Y N 3.128 123.431 120.300 0.006 0.000 2.511 242 Y HA 0.072 4.088 4.550 -0.889 0.000 0.332 242 Y C -0.609 175.299 175.900 0.015 0.000 1.177 242 Y CA 0.535 58.639 58.100 0.006 0.000 1.422 242 Y CB 0.898 39.361 38.460 0.005 0.000 1.271 242 Y HN 0.412 nan 8.280 nan 0.000 0.550 243 Q N 4.900 124.213 119.800 -0.812 0.000 2.333 243 Q HA 0.241 4.048 4.340 -0.889 0.000 0.268 243 Q C -0.357 175.213 176.000 -0.717 0.000 1.007 243 Q CA -0.619 54.866 55.803 -0.530 0.000 0.810 243 Q CB 1.538 30.118 28.738 -0.263 0.000 1.264 243 Q HN 0.841 nan 8.270 nan 0.000 0.452 244 T N -1.098 113.246 114.554 -0.349 0.000 2.913 244 T HA 0.359 4.175 4.350 -0.889 0.000 0.287 244 T C -1.659 172.988 174.700 -0.090 0.000 1.008 244 T CA -1.566 60.443 62.100 -0.152 0.000 1.067 244 T CB 1.235 70.119 68.868 0.028 0.000 0.996 244 T HN 0.257 nan 8.240 nan 0.000 0.513 245 P HA 0.090 nan 4.420 nan 0.000 0.237 245 P C 1.246 178.532 177.300 -0.023 0.000 1.178 245 P CA 0.365 63.446 63.100 -0.032 0.000 0.766 245 P CB -0.250 31.439 31.700 -0.018 0.000 0.876 246 A N 0.003 122.818 122.820 -0.008 0.000 2.066 246 A HA 0.041 3.828 4.320 -0.889 0.000 0.218 246 A C 1.214 178.792 177.584 -0.009 0.000 1.157 246 A CA 0.639 52.674 52.037 -0.003 0.000 0.670 246 A CB -0.689 18.320 19.000 0.014 0.000 0.804 246 A HN 0.225 nan 8.150 nan 0.000 0.453 247 V N -0.323 119.582 119.914 -0.014 0.000 2.483 247 V HA 0.380 3.966 4.120 -0.889 0.000 0.295 247 V C 0.573 176.657 176.094 -0.015 0.000 1.035 247 V CA -0.649 61.644 62.300 -0.011 0.000 0.896 247 V CB 1.551 33.370 31.823 -0.007 0.000 0.986 247 V HN 0.465 nan 8.190 nan 0.000 0.447 248 K N 3.539 123.932 120.400 -0.011 0.000 2.211 248 K HA 0.209 3.996 4.320 -0.889 0.000 0.201 248 K C 0.333 176.936 176.600 0.005 0.000 1.052 248 K CA 1.032 57.311 56.287 -0.013 0.000 0.973 248 K CB 0.301 32.789 32.500 -0.020 0.000 0.766 248 K HN 0.843 nan 8.250 nan 0.000 0.466 249 S N 0.224 115.933 115.700 0.015 0.000 2.547 249 S HA 0.341 4.278 4.470 -0.889 0.000 0.270 249 S C -1.970 172.657 174.600 0.045 0.000 1.150 249 S CA -1.118 57.105 58.200 0.038 0.000 0.850 249 S CB 2.288 65.510 63.200 0.036 0.000 1.118 249 S HN 0.038 nan 8.310 nan 0.000 0.461 250 D N 0.503 120.943 120.400 0.067 0.000 2.323 250 D HA 0.239 4.345 4.640 -0.889 0.000 0.242 250 D C -1.411 174.944 176.300 0.092 0.000 1.347 250 D CA -0.125 53.914 54.000 0.065 0.000 0.988 250 D CB 0.775 41.595 40.800 0.033 0.000 1.314 250 D HN 0.661 nan 8.370 nan 0.000 0.564 251 H N 3.069 122.143 119.070 0.007 0.000 2.541 251 H HA 0.461 4.483 4.556 -0.889 0.000 0.316 251 H C -0.575 174.756 175.328 0.005 0.000 1.043 251 H CA -0.208 55.842 56.048 0.002 0.000 1.232 251 H CB 1.099 30.855 29.762 -0.010 0.000 1.406 251 H HN 0.443 nan 8.280 nan 0.000 0.469 252 T N 0.763 115.148 114.554 -0.283 0.000 2.934 252 T HA 0.321 4.138 4.350 -0.889 0.000 0.283 252 T C 1.326 175.876 174.700 -0.250 0.000 1.005 252 T CA -0.488 61.513 62.100 -0.165 0.000 1.041 252 T CB 1.391 70.196 68.868 -0.105 0.000 1.042 252 T HN 0.567 nan 8.240 nan 0.000 0.505 253 G N 0.738 109.500 108.800 -0.063 0.000 3.155 253 G HA2 0.279 3.705 3.960 -0.889 0.000 0.213 253 G HA3 0.279 3.705 3.960 -0.889 0.000 0.213 253 G C 0.339 175.212 174.900 -0.045 0.000 1.196 253 G CA -0.424 44.666 45.100 -0.018 0.000 0.846 253 G HN 0.685 nan 8.290 nan 0.000 0.516 254 R N -0.408 120.038 120.500 -0.089 0.000 2.837 254 R HA 0.365 4.172 4.340 -0.889 0.000 0.271 254 R C -0.843 175.420 176.300 -0.063 0.000 0.993 254 R CA -0.914 55.152 56.100 -0.056 0.000 0.931 254 R CB 1.298 31.575 30.300 -0.038 0.000 1.206 254 R HN -0.041 nan 8.270 nan 0.000 0.474 255 E N 2.379 122.558 120.200 -0.036 0.000 2.159 255 E HA 0.133 3.950 4.350 -0.889 0.000 0.272 255 E C -0.269 176.319 176.600 -0.020 0.000 1.138 255 E CA 0.435 56.819 56.400 -0.027 0.000 0.915 255 E CB 0.341 30.031 29.700 -0.017 0.000 1.028 255 E HN 0.265 nan 8.360 nan 0.000 0.423 256 I N 2.583 123.142 120.570 -0.019 0.000 2.619 256 I HA 0.207 3.844 4.170 -0.889 0.000 0.292 256 I C -0.188 175.941 176.117 0.020 0.000 1.100 256 I CA -0.945 60.352 61.300 -0.005 0.000 1.043 256 I CB 2.156 40.145 38.000 -0.018 0.000 1.239 256 I HN 0.018 nan 8.210 nan 0.000 0.420 257 V N 4.725 124.653 119.914 0.022 0.000 2.364 257 V HA 0.258 3.844 4.120 -0.889 0.000 0.272 257 V C -0.150 175.955 176.094 0.019 0.000 1.036 257 V CA -0.683 61.633 62.300 0.027 0.000 0.880 257 V CB 1.216 33.048 31.823 0.016 0.000 0.991 257 V HN 0.543 nan 8.190 nan 0.000 0.460 258 D N 3.934 124.346 120.400 0.020 0.000 2.351 258 D HA 0.445 4.552 4.640 -0.889 0.000 0.251 258 D C -0.415 175.835 176.300 -0.082 0.000 1.137 258 D CA -0.002 53.989 54.000 -0.014 0.000 0.879 258 D CB 1.834 42.657 40.800 0.037 0.000 1.181 258 D HN 0.367 nan 8.370 nan 0.000 0.448 259 L N 4.011 125.203 121.223 -0.052 0.000 2.385 259 L HA 0.610 4.417 4.340 -0.889 0.000 0.273 259 L C -0.897 175.928 176.870 -0.076 0.000 0.990 259 L CA -0.415 54.412 54.840 -0.022 0.000 0.821 259 L CB 1.151 43.264 42.059 0.091 0.000 1.279 259 L HN 0.515 nan 8.230 nan 0.000 0.412 260 M N 3.299 122.860 119.600 -0.065 0.000 2.833 260 M HA 0.513 4.459 4.480 -0.889 0.000 0.270 260 M C -1.429 174.890 176.300 0.032 0.000 1.209 260 M CA -0.700 54.535 55.300 -0.107 0.000 0.826 260 M CB 1.411 33.912 32.600 -0.164 0.000 1.657 260 M HN 0.441 nan 8.290 nan 0.000 0.492 261 C N 1.551 120.888 119.300 0.061 0.000 2.657 261 C HA 0.239 4.166 4.460 -0.889 0.000 0.404 261 C C 1.801 176.876 174.990 0.141 0.000 1.291 261 C CA 0.059 59.124 59.018 0.079 0.000 2.218 261 C CB -0.546 27.231 27.740 0.062 0.000 2.687 261 C HN 0.973 nan 8.230 nan 0.000 0.634 262 H N 1.206 120.283 119.070 0.011 0.000 2.292 262 H HA -0.275 3.747 4.556 -0.889 0.000 0.292 262 H C 2.132 177.462 175.328 0.003 0.000 1.100 262 H CA 1.625 57.675 56.048 0.003 0.000 1.238 262 H CB -0.016 29.723 29.762 -0.038 0.000 1.355 262 H HN 0.828 nan 8.280 nan 0.000 0.484 263 A N 0.391 123.267 122.820 0.093 0.000 1.968 263 A HA -0.132 3.655 4.320 -0.889 0.000 0.217 263 A C 2.435 180.015 177.584 -0.006 0.000 1.169 263 A CA 1.700 53.731 52.037 -0.010 0.000 0.638 263 A CB -0.623 18.344 19.000 -0.056 0.000 0.812 263 A HN 0.361 nan 8.150 nan 0.000 0.446 264 T N -0.639 113.933 114.554 0.030 0.000 2.788 264 T HA -0.112 3.705 4.350 -0.889 0.000 0.268 264 T C 1.583 176.322 174.700 0.065 0.000 1.044 264 T CA 1.479 63.589 62.100 0.017 0.000 1.139 264 T CB -0.353 68.510 68.868 -0.009 0.000 0.867 264 T HN 0.462 nan 8.240 nan 0.000 0.454 265 F N 2.732 122.636 119.950 -0.076 0.000 2.102 265 F HA -0.146 3.847 4.527 -0.890 0.000 0.298 265 F C 2.671 178.395 175.800 -0.128 0.000 1.105 265 F CA 1.768 59.713 58.000 -0.091 0.000 1.239 265 F CB -1.165 37.780 39.000 -0.091 0.000 0.991 265 F HN 0.245 nan 8.300 nan 0.000 0.474 266 T N -3.208 111.226 114.554 -0.200 0.000 2.788 266 T HA -0.168 3.648 4.350 -0.889 0.000 0.268 266 T C 1.975 176.519 174.700 -0.259 0.000 1.044 266 T CA 1.863 63.770 62.100 -0.323 0.000 1.139 266 T CB -1.236 67.511 68.868 -0.201 0.000 0.867 266 T HN 0.251 nan 8.240 nan 0.000 0.454 267 T N 1.571 116.023 114.554 -0.171 0.000 2.746 267 T HA -0.020 3.796 4.350 -0.889 0.000 0.267 267 T C 2.209 176.824 174.700 -0.142 0.000 1.039 267 T CA 1.164 63.174 62.100 -0.150 0.000 1.142 267 T CB -0.236 68.566 68.868 -0.110 0.000 0.866 267 T HN 0.431 nan 8.240 nan 0.000 0.444 268 R N 0.386 120.810 120.500 -0.126 0.000 2.092 268 R HA 0.092 3.899 4.340 -0.889 0.000 0.231 268 R C 2.416 178.621 176.300 -0.158 0.000 1.119 268 R CA 0.910 56.951 56.100 -0.098 0.000 0.970 268 R CB -0.487 29.805 30.300 -0.014 0.000 0.864 268 R HN 0.356 nan 8.270 nan 0.000 0.440 269 L N 0.571 121.612 121.223 -0.303 0.000 2.191 269 L HA -0.160 3.647 4.340 -0.889 0.000 0.212 269 L C 2.028 178.766 176.870 -0.219 0.000 1.103 269 L CA 0.990 55.612 54.840 -0.362 0.000 0.769 269 L CB -0.180 41.468 42.059 -0.685 0.000 0.908 269 L HN 0.196 nan 8.230 nan 0.000 0.438 270 L N -1.353 119.762 121.223 -0.181 0.000 2.446 270 L HA -0.018 3.789 4.340 -0.889 0.000 0.219 270 L C 2.135 178.958 176.870 -0.078 0.000 1.116 270 L CA 0.845 55.619 54.840 -0.110 0.000 0.844 270 L CB -0.049 41.938 42.059 -0.120 0.000 0.970 270 L HN 0.317 nan 8.230 nan 0.000 0.457 271 S N -3.909 111.739 115.700 -0.086 0.000 2.604 271 S HA 0.156 4.093 4.470 -0.889 0.000 0.235 271 S C 0.549 175.120 174.600 -0.049 0.000 1.043 271 S CA -0.382 57.779 58.200 -0.065 0.000 0.997 271 S CB 0.623 63.779 63.200 -0.074 0.000 0.956 271 S HN 0.113 nan 8.310 nan 0.000 0.535 272 S N 1.168 116.838 115.700 -0.052 0.000 2.570 272 S HA 0.562 4.499 4.470 -0.889 0.000 0.286 272 S C 0.439 175.020 174.600 -0.032 0.000 1.099 272 S CA 0.081 58.260 58.200 -0.035 0.000 0.913 272 S CB 1.780 64.964 63.200 -0.026 0.000 1.085 272 S HN 0.417 nan 8.310 nan 0.000 0.480 273 T N 0.878 115.418 114.554 -0.022 0.000 3.105 273 T HA 0.338 4.154 4.350 -0.889 0.000 0.253 273 T C 0.707 175.397 174.700 -0.017 0.000 1.047 273 T CA -0.284 61.805 62.100 -0.018 0.000 0.944 273 T CB -0.051 68.808 68.868 -0.015 0.000 1.016 273 T HN 0.442 nan 8.240 nan 0.000 0.544 274 R N 0.974 121.464 120.500 -0.016 0.000 2.543 274 R HA 0.334 4.140 4.340 -0.889 0.000 0.323 274 R C -0.204 176.095 176.300 -0.002 0.000 1.002 274 R CA -0.208 55.880 56.100 -0.019 0.000 1.106 274 R CB 0.210 30.498 30.300 -0.021 0.000 1.280 274 R HN 0.314 nan 8.270 nan 0.000 0.549 275 V N 4.452 124.372 119.914 0.009 0.000 2.485 275 V HA 0.059 3.646 4.120 -0.889 0.000 0.287 275 V C -1.811 174.275 176.094 -0.014 0.000 1.022 275 V CA -0.916 61.411 62.300 0.045 0.000 1.067 275 V CB 0.236 32.097 31.823 0.064 0.000 0.967 275 V HN 0.028 nan 8.190 nan 0.000 0.479 276 P HA 0.046 nan 4.420 nan 0.000 0.268 276 P C -0.030 177.062 177.300 -0.346 0.000 1.208 276 P CA -0.252 62.625 63.100 -0.372 0.000 0.777 276 P CB 0.304 31.525 31.700 -0.798 0.000 0.875 277 N N 1.852 120.444 118.700 -0.181 0.000 3.050 277 N HA 0.019 4.226 4.740 -0.889 0.000 0.289 277 N C -0.852 174.644 175.510 -0.024 0.000 1.209 277 N CA -0.108 52.921 53.050 -0.036 0.000 1.154 277 N CB -1.220 37.271 38.487 0.005 0.000 1.444 277 N HN 0.266 nan 8.380 nan 0.000 0.529 278 Y N 0.675 121.049 120.300 0.123 0.000 2.717 278 Y HA -0.077 3.940 4.550 -0.888 0.000 0.330 278 Y C 1.615 177.557 175.900 0.070 0.000 1.217 278 Y CA -0.139 58.008 58.100 0.079 0.000 1.506 278 Y CB 0.377 38.870 38.460 0.056 0.000 1.268 278 Y HN 0.472 nan 8.280 nan 0.000 0.561 279 N N 1.504 120.322 118.700 0.198 0.000 2.220 279 N HA 0.117 4.324 4.740 -0.889 0.000 0.195 279 N C -0.871 174.713 175.510 0.123 0.000 1.123 279 N CA -0.036 53.091 53.050 0.129 0.000 0.874 279 N CB 0.613 39.151 38.487 0.086 0.000 0.995 279 N HN 0.466 nan 8.380 nan 0.000 0.498 280 L N 0.730 122.035 121.223 0.138 0.000 2.376 280 L HA 0.619 4.425 4.340 -0.889 0.000 0.275 280 L C -1.651 175.252 176.870 0.054 0.000 0.987 280 L CA -0.733 54.177 54.840 0.116 0.000 0.828 280 L CB 1.514 43.672 42.059 0.165 0.000 1.249 280 L HN 0.015 nan 8.230 nan 0.000 0.409 281 I N 5.790 126.370 120.570 0.017 0.000 2.447 281 I HA 0.440 4.077 4.170 -0.889 0.000 0.287 281 I C -0.894 175.207 176.117 -0.028 0.000 1.023 281 I CA -0.857 60.405 61.300 -0.064 0.000 1.083 281 I CB 2.025 39.990 38.000 -0.058 0.000 1.245 281 I HN 0.223 nan 8.210 nan 0.000 0.434 282 V N 6.965 126.846 119.914 -0.055 0.000 2.347 282 V HA 0.384 3.970 4.120 -0.889 0.000 0.280 282 V C 0.006 176.083 176.094 -0.028 0.000 1.021 282 V CA -0.461 61.834 62.300 -0.008 0.000 0.847 282 V CB 1.555 33.374 31.823 -0.006 0.000 0.990 282 V HN 0.716 nan 8.190 nan 0.000 0.444 283 M N 4.410 124.025 119.600 0.025 0.000 2.066 283 M HA 0.467 4.413 4.480 -0.889 0.000 0.340 283 M C -0.636 175.653 176.300 -0.018 0.000 1.053 283 M CA -0.510 54.745 55.300 -0.074 0.000 0.983 283 M CB 0.973 33.398 32.600 -0.291 0.000 1.520 283 M HN 0.740 nan 8.290 nan 0.000 0.428 284 D N 3.710 124.142 120.400 0.054 0.000 2.304 284 D HA 0.090 4.197 4.640 -0.889 0.000 0.247 284 D C -0.363 175.986 176.300 0.081 0.000 1.089 284 D CA 0.755 54.787 54.000 0.054 0.000 0.910 284 D CB 0.834 41.651 40.800 0.029 0.000 1.199 284 D HN 0.636 nan 8.370 nan 0.000 0.426 285 E N 1.614 121.828 120.200 0.025 0.000 2.210 285 E HA -0.222 3.595 4.350 -0.889 0.000 0.201 285 E C 0.007 176.544 176.600 -0.104 0.000 1.339 285 E CA 0.770 57.153 56.400 -0.029 0.000 0.699 285 E CB -1.853 27.738 29.700 -0.182 0.000 1.126 285 E HN 0.497 nan 8.360 nan 0.000 0.355 286 A N 1.045 123.829 122.820 -0.060 0.000 2.252 286 A HA -0.091 3.695 4.320 -0.889 0.000 0.207 286 A C 1.569 179.057 177.584 -0.160 0.000 1.194 286 A CA 0.889 52.768 52.037 -0.263 0.000 0.809 286 A CB -0.530 18.166 19.000 -0.507 0.000 0.814 286 A HN 0.580 nan 8.150 nan 0.000 0.482 287 H N -2.910 116.152 119.070 -0.013 0.000 2.551 287 H HA 0.127 4.151 4.556 -0.887 0.000 0.266 287 H C 0.548 175.954 175.328 0.129 0.000 0.964 287 H CA -0.581 55.492 56.048 0.043 0.000 1.180 287 H CB -0.725 29.053 29.762 0.026 0.000 1.408 287 H HN 0.473 nan 8.280 nan 0.000 0.563 288 F N 4.262 123.937 119.950 -0.457 0.000 2.580 288 F HA -0.102 3.894 4.527 -0.885 0.000 0.398 288 F C 0.977 176.690 175.800 -0.144 0.000 1.023 288 F CA 0.654 58.480 58.000 -0.290 0.000 1.188 288 F CB 0.842 39.719 39.000 -0.204 0.000 1.005 288 F HN 0.203 nan 8.300 nan 0.000 0.546 289 T N 0.188 114.842 114.554 0.167 0.000 3.105 289 T HA 0.096 3.913 4.350 -0.889 0.000 0.253 289 T C 0.013 174.513 174.700 -0.334 0.000 1.047 289 T CA -0.588 61.440 62.100 -0.120 0.000 0.944 289 T CB -0.309 68.473 68.868 -0.142 0.000 1.016 289 T HN 0.356 nan 8.240 nan 0.000 0.544 290 D N 3.450 123.481 120.400 -0.615 0.000 2.472 290 D HA 0.156 4.262 4.640 -0.889 0.000 0.237 290 D C -1.380 174.467 176.300 -0.756 0.000 1.141 290 D CA -1.842 51.630 54.000 -0.880 0.000 0.875 290 D CB 1.250 41.370 40.800 -1.133 0.000 1.192 290 D HN 0.051 nan 8.370 nan 0.000 0.450 291 P HA -0.201 nan 4.420 nan 0.000 0.216 291 P C 1.346 178.454 177.300 -0.320 0.000 1.154 291 P CA 1.325 64.143 63.100 -0.470 0.000 0.865 291 P CB -0.037 31.420 31.700 -0.404 0.000 0.789 292 C N -2.907 116.187 119.300 -0.343 0.000 2.435 292 C HA 0.011 3.938 4.460 -0.889 0.000 0.279 292 C C 2.644 177.507 174.990 -0.212 0.000 1.321 292 C CA 0.779 59.652 59.018 -0.242 0.000 1.752 292 C CB -1.829 25.777 27.740 -0.222 0.000 1.959 292 C HN 0.133 nan 8.230 nan 0.000 0.500 293 S N 1.573 117.089 115.700 -0.307 0.000 2.371 293 S HA -0.075 3.862 4.470 -0.889 0.000 0.224 293 S C 2.020 176.501 174.600 -0.197 0.000 1.029 293 S CA 1.559 59.611 58.200 -0.246 0.000 0.978 293 S CB -0.408 62.624 63.200 -0.280 0.000 0.833 293 S HN 0.600 nan 8.310 nan 0.000 0.466 294 V N 2.308 122.122 119.914 -0.167 0.000 2.287 294 V HA -0.231 3.355 4.120 -0.889 0.000 0.248 294 V C 2.670 178.777 176.094 0.022 0.000 1.053 294 V CA 1.799 64.087 62.300 -0.020 0.000 1.027 294 V CB -1.301 30.545 31.823 0.037 0.000 0.646 294 V HN 0.539 nan 8.190 nan 0.000 0.447 295 A N 0.019 122.825 122.820 -0.022 0.000 1.902 295 A HA -0.094 3.693 4.320 -0.889 0.000 0.217 295 A C 2.447 180.056 177.584 0.042 0.000 1.181 295 A CA 2.086 54.132 52.037 0.015 0.000 0.623 295 A CB -0.825 18.154 19.000 -0.035 0.000 0.818 295 A HN 0.582 nan 8.150 nan 0.000 0.443 296 A N -0.218 122.598 122.820 -0.006 0.000 1.908 296 A HA -0.195 3.591 4.320 -0.889 0.000 0.218 296 A C 2.259 179.920 177.584 0.128 0.000 1.181 296 A CA 1.606 53.687 52.037 0.073 0.000 0.627 296 A CB -0.508 18.509 19.000 0.028 0.000 0.818 296 A HN 0.542 nan 8.150 nan 0.000 0.445 297 R N -1.026 119.468 120.500 -0.010 0.000 2.091 297 R HA -0.126 3.681 4.340 -0.889 0.000 0.238 297 R C 2.435 178.859 176.300 0.207 0.000 1.136 297 R CA 1.205 57.311 56.100 0.009 0.000 0.959 297 R CB -0.712 29.487 30.300 -0.168 0.000 0.856 297 R HN 0.554 nan 8.270 nan 0.000 0.437 298 G N 0.182 109.107 108.800 0.209 0.000 2.459 298 G HA2 -0.342 3.084 3.960 -0.889 0.000 0.217 298 G HA3 -0.342 3.084 3.960 -0.889 0.000 0.217 298 G C 1.281 176.310 174.900 0.216 0.000 1.183 298 G CA 0.846 46.083 45.100 0.229 0.000 0.776 298 G HN 0.380 nan 8.290 nan 0.000 0.552 299 Y N 1.223 121.585 120.300 0.103 0.000 2.145 299 Y HA -0.089 3.928 4.550 -0.890 0.000 0.286 299 Y C 2.631 178.620 175.900 0.149 0.000 1.145 299 Y CA 1.572 59.730 58.100 0.097 0.000 1.148 299 Y CB -0.196 38.286 38.460 0.037 0.000 0.981 299 Y HN 0.186 nan 8.280 nan 0.000 0.507 300 I N -0.042 120.703 120.570 0.292 0.000 2.163 300 I HA -0.357 3.280 4.170 -0.889 0.000 0.243 300 I C 2.632 178.784 176.117 0.059 0.000 1.085 300 I CA 1.793 63.216 61.300 0.205 0.000 1.347 300 I CB -0.636 37.556 38.000 0.320 0.000 1.044 300 I HN 0.361 nan 8.210 nan 0.000 0.408 301 S N -0.470 115.299 115.700 0.114 0.000 2.402 301 S HA -0.156 3.781 4.470 -0.889 0.000 0.229 301 S C 1.954 176.580 174.600 0.044 0.000 1.021 301 S CA 1.633 59.891 58.200 0.095 0.000 0.974 301 S CB -0.929 62.455 63.200 0.307 0.000 0.800 301 S HN 0.376 nan 8.310 nan 0.000 0.484 302 T N 2.409 116.967 114.554 0.008 0.000 2.737 302 T HA 0.018 3.834 4.350 -0.889 0.000 0.265 302 T C 2.036 176.673 174.700 -0.105 0.000 1.038 302 T CA 1.105 63.176 62.100 -0.047 0.000 1.144 302 T CB -0.209 68.618 68.868 -0.068 0.000 0.866 302 T HN 0.291 nan 8.240 nan 0.000 0.434 303 R N 0.829 121.210 120.500 -0.197 0.000 2.096 303 R HA 0.011 3.818 4.340 -0.889 0.000 0.235 303 R C 2.509 178.767 176.300 -0.071 0.000 1.127 303 R CA 0.712 56.710 56.100 -0.170 0.000 0.968 303 R CB -1.367 28.799 30.300 -0.223 0.000 0.861 303 R HN 0.327 nan 8.270 nan 0.000 0.440 304 V N 1.502 121.384 119.914 -0.053 0.000 2.295 304 V HA -0.206 3.381 4.120 -0.889 0.000 0.246 304 V C 2.130 178.209 176.094 -0.026 0.000 1.049 304 V CA 1.771 64.049 62.300 -0.037 0.000 1.024 304 V CB -0.430 31.358 31.823 -0.058 0.000 0.648 304 V HN 0.361 nan 8.190 nan 0.000 0.447 305 E N -0.596 119.592 120.200 -0.020 0.000 2.268 305 E HA -0.167 3.650 4.350 -0.889 0.000 0.195 305 E C 2.090 178.682 176.600 -0.014 0.000 0.995 305 E CA 1.020 57.414 56.400 -0.011 0.000 0.836 305 E CB -0.169 29.531 29.700 0.000 0.000 0.763 305 E HN 0.552 nan 8.360 nan 0.000 0.491 306 M N -0.862 118.724 119.600 -0.023 0.000 2.476 306 M HA 0.013 3.960 4.480 -0.889 0.000 0.262 306 M C 1.256 177.549 176.300 -0.012 0.000 1.079 306 M CA 0.952 56.240 55.300 -0.020 0.000 1.104 306 M CB 0.447 33.029 32.600 -0.031 0.000 1.409 306 M HN 0.268 nan 8.290 nan 0.000 0.467 307 G N 0.150 108.943 108.800 -0.011 0.000 2.137 307 G HA2 -0.202 3.225 3.960 -0.889 0.000 0.237 307 G HA3 -0.202 3.225 3.960 -0.889 0.000 0.237 307 G C 0.541 175.443 174.900 0.004 0.000 1.002 307 G CA 0.214 45.313 45.100 -0.002 0.000 0.702 307 G HN 0.433 nan 8.290 nan 0.000 0.515 308 E N -0.576 119.624 120.200 0.001 0.000 2.415 308 E HA 0.483 4.299 4.350 -0.889 0.000 0.197 308 E C 1.168 177.786 176.600 0.030 0.000 1.007 308 E CA 1.087 57.494 56.400 0.012 0.000 0.890 308 E CB 0.781 30.483 29.700 0.004 0.000 0.891 308 E HN 1.226 nan 8.360 nan 0.000 0.496 309 A N 0.285 123.119 122.820 0.024 0.000 2.594 309 A HA 0.735 4.522 4.320 -0.889 0.000 0.295 309 A C -1.209 176.389 177.584 0.024 0.000 1.071 309 A CA -0.221 51.841 52.037 0.042 0.000 0.685 309 A CB 1.509 20.544 19.000 0.057 0.000 1.285 309 A HN 0.033 nan 8.150 nan 0.000 0.405 310 A N 0.145 122.989 122.820 0.040 0.000 2.312 310 A HA 0.929 4.716 4.320 -0.889 0.000 0.328 310 A C 0.131 177.709 177.584 -0.010 0.000 1.158 310 A CA 0.100 52.144 52.037 0.011 0.000 0.821 310 A CB 0.973 20.002 19.000 0.048 0.000 1.170 310 A HN 2.521 nan 8.150 nan 0.000 0.490 311 A N 1.125 123.894 122.820 -0.086 0.000 2.498 311 A HA 0.768 4.555 4.320 -0.889 0.000 0.298 311 A C -0.999 176.481 177.584 -0.174 0.000 1.075 311 A CA -0.425 51.541 52.037 -0.119 0.000 0.714 311 A CB 0.978 19.867 19.000 -0.185 0.000 1.299 311 A HN 0.741 nan 8.150 nan 0.000 0.407 312 I N 1.760 122.282 120.570 -0.081 0.000 2.418 312 I HA 0.376 4.012 4.170 -0.889 0.000 0.287 312 I C -1.333 174.880 176.117 0.160 0.000 1.008 312 I CA -0.333 60.940 61.300 -0.044 0.000 1.104 312 I CB 1.509 39.497 38.000 -0.020 0.000 1.264 312 I HN 0.426 nan 8.210 nan 0.000 0.438 313 F N 6.405 126.297 119.950 -0.096 0.000 2.391 313 F HA 0.466 4.461 4.527 -0.888 0.000 0.359 313 F C 0.263 176.030 175.800 -0.055 0.000 1.122 313 F CA -1.192 56.746 58.000 -0.103 0.000 1.120 313 F CB 1.038 39.947 39.000 -0.151 0.000 1.142 313 F HN 0.240 nan 8.300 nan 0.000 0.483 314 M N 3.665 123.341 119.600 0.125 0.000 2.088 314 M HA 0.449 4.395 4.480 -0.889 0.000 0.346 314 M C 0.005 176.341 176.300 0.060 0.000 1.111 314 M CA -0.096 55.238 55.300 0.057 0.000 1.017 314 M CB 1.681 34.293 32.600 0.020 0.000 1.568 314 M HN 0.604 nan 8.290 nan 0.000 0.445 315 T N 0.889 115.471 114.554 0.047 0.000 3.003 315 T HA 0.463 4.279 4.350 -0.889 0.000 0.354 315 T C -0.012 174.666 174.700 -0.037 0.000 1.651 315 T CA -0.079 62.062 62.100 0.068 0.000 1.103 315 T CB 1.234 70.227 68.868 0.208 0.000 1.450 315 T HN 0.681 nan 8.240 nan 0.000 0.484 316 A N 2.103 124.852 122.820 -0.118 0.000 2.169 316 A HA 0.326 4.113 4.320 -0.889 0.000 0.212 316 A C 1.191 178.698 177.584 -0.129 0.000 1.153 316 A CA 1.330 53.278 52.037 -0.148 0.000 0.756 316 A CB -0.293 18.605 19.000 -0.170 0.000 0.813 316 A HN 1.308 nan 8.150 nan 0.000 0.471 317 T N -1.123 113.338 114.554 -0.156 0.000 3.317 317 T HA 0.454 4.270 4.350 -0.889 0.000 0.361 317 T C -3.134 171.574 174.700 0.013 0.000 1.499 317 T CA -1.993 60.041 62.100 -0.110 0.000 1.529 317 T CB 1.121 69.863 68.868 -0.209 0.000 0.997 317 T HN 0.055 nan 8.240 nan 0.000 0.624 318 P HA 0.218 nan 4.420 nan 0.000 0.267 318 P C -2.652 174.758 177.300 0.182 0.000 1.200 318 P CA -1.249 61.949 63.100 0.164 0.000 0.772 318 P CB -0.417 31.388 31.700 0.175 0.000 0.855 319 P HA -0.029 nan 4.420 nan 0.000 0.260 319 P C 1.139 178.527 177.300 0.147 0.000 1.172 319 P CA 1.744 64.994 63.100 0.249 0.000 0.760 319 P CB -0.325 31.620 31.700 0.408 0.000 0.773 320 G N 1.989 110.837 108.800 0.080 0.000 2.259 320 G HA2 -0.231 3.196 3.960 -0.889 0.000 0.217 320 G HA3 -0.231 3.196 3.960 -0.889 0.000 0.217 320 G C 0.338 175.249 174.900 0.020 0.000 1.001 320 G CA 0.125 45.238 45.100 0.021 0.000 0.627 320 G HN 0.792 nan 8.290 nan 0.000 0.501 321 S N 0.618 116.339 115.700 0.034 0.000 2.560 321 S HA 0.490 4.426 4.470 -0.889 0.000 0.284 321 S C 0.882 175.479 174.600 -0.006 0.000 1.327 321 S CA 1.346 59.552 58.200 0.010 0.000 1.055 321 S CB 1.456 64.658 63.200 0.003 0.000 0.868 321 S HN 1.577 nan 8.310 nan 0.000 0.506 322 T N -2.168 112.376 114.554 -0.018 0.000 3.460 322 T HA 0.239 4.056 4.350 -0.889 0.000 0.304 322 T C -0.710 173.963 174.700 -0.045 0.000 0.991 322 T CA -0.522 61.561 62.100 -0.028 0.000 0.975 322 T CB -0.125 68.734 68.868 -0.014 0.000 1.196 322 T HN 0.604 nan 8.240 nan 0.000 0.490 323 D N 2.952 123.318 120.400 -0.058 0.000 2.373 323 D HA 0.339 4.446 4.640 -0.889 0.000 0.227 323 D C -1.479 174.725 176.300 -0.159 0.000 1.091 323 D CA -2.437 51.524 54.000 -0.064 0.000 0.840 323 D CB 2.210 42.994 40.800 -0.027 0.000 1.060 323 D HN 0.019 nan 8.370 nan 0.000 0.502 324 P HA 0.049 nan 4.420 nan 0.000 0.231 324 P C -0.075 176.748 177.300 -0.794 0.000 1.168 324 P CA 0.315 63.052 63.100 -0.604 0.000 0.779 324 P CB 0.105 31.296 31.700 -0.848 0.000 0.844 325 F N 1.480 121.333 119.950 -0.162 0.000 2.597 325 F HA 0.382 4.363 4.527 -0.910 0.000 0.336 325 F C -1.940 173.795 175.800 -0.108 0.000 1.432 325 F CA -2.420 55.484 58.000 -0.160 0.000 1.120 325 F CB 0.161 39.086 39.000 -0.125 0.000 1.253 325 F HN -0.117 nan 8.300 nan 0.000 0.546 326 P HA 0.084 nan 4.420 nan 0.000 0.277 326 P C -0.443 176.871 177.300 0.023 0.000 1.276 326 P CA -0.521 62.583 63.100 0.006 0.000 0.788 326 P CB 0.712 32.389 31.700 -0.039 0.000 1.114 327 Q N 0.191 120.010 119.800 0.032 0.000 2.414 327 Q HA 0.271 4.078 4.340 -0.889 0.000 0.288 327 Q C -0.440 175.588 176.000 0.047 0.000 1.086 327 Q CA -0.105 55.722 55.803 0.041 0.000 0.943 327 Q CB -0.082 28.687 28.738 0.051 0.000 1.282 327 Q HN 0.496 nan 8.270 nan 0.000 0.438 328 S N 0.984 116.709 115.700 0.043 0.000 2.627 328 S HA 0.356 4.293 4.470 -0.889 0.000 0.283 328 S C 0.062 174.687 174.600 0.042 0.000 1.127 328 S CA -0.934 57.297 58.200 0.051 0.000 0.863 328 S CB 1.458 64.682 63.200 0.040 0.000 1.121 328 S HN 0.690 nan 8.310 nan 0.000 0.479 329 N N 0.986 119.717 118.700 0.051 0.000 2.223 329 N HA 0.042 4.249 4.740 -0.889 0.000 0.185 329 N C 0.311 175.836 175.510 0.024 0.000 1.016 329 N CA 1.040 54.108 53.050 0.029 0.000 0.863 329 N CB -0.140 38.374 38.487 0.045 0.000 0.983 329 N HN 0.616 nan 8.380 nan 0.000 0.429 330 S N -0.594 115.128 115.700 0.036 0.000 2.569 330 S HA 0.503 4.439 4.470 -0.889 0.000 0.280 330 S C -2.796 171.828 174.600 0.040 0.000 1.111 330 S CA -1.618 56.604 58.200 0.036 0.000 0.887 330 S CB 1.559 64.786 63.200 0.045 0.000 1.095 330 S HN -0.234 nan 8.310 nan 0.000 0.476 331 P HA 0.201 nan 4.420 nan 0.000 0.264 331 P C -1.056 176.276 177.300 0.054 0.000 1.183 331 P CA 0.384 63.506 63.100 0.038 0.000 0.763 331 P CB 0.110 31.828 31.700 0.031 0.000 0.807 332 I N 2.029 122.635 120.570 0.060 0.000 2.404 332 I HA 0.238 3.875 4.170 -0.889 0.000 0.293 332 I C 0.756 176.927 176.117 0.090 0.000 0.992 332 I CA -0.686 60.667 61.300 0.088 0.000 1.149 332 I CB 1.659 39.719 38.000 0.101 0.000 1.315 332 I HN 0.273 nan 8.210 nan 0.000 0.446 333 E N 5.914 126.174 120.200 0.101 0.000 2.044 333 E HA 0.110 3.926 4.350 -0.889 0.000 0.282 333 E C -1.106 175.579 176.600 0.142 0.000 1.031 333 E CA -0.612 55.840 56.400 0.086 0.000 0.824 333 E CB 0.600 30.334 29.700 0.057 0.000 1.076 333 E HN 0.409 nan 8.360 nan 0.000 0.395 334 D N 5.577 126.074 120.400 0.162 0.000 2.339 334 D HA 0.221 4.328 4.640 -0.889 0.000 0.241 334 D C -0.183 176.253 176.300 0.227 0.000 1.183 334 D CA 0.064 54.258 54.000 0.323 0.000 0.859 334 D CB 0.699 41.676 40.800 0.295 0.000 1.067 334 D HN 0.445 nan 8.370 nan 0.000 0.484 335 I N 1.805 122.454 120.570 0.131 0.000 2.382 335 I HA 0.145 3.781 4.170 -0.889 0.000 0.286 335 I C 0.388 176.201 176.117 -0.507 0.000 1.002 335 I CA -0.617 60.584 61.300 -0.164 0.000 1.135 335 I CB 1.865 39.725 38.000 -0.233 0.000 1.288 335 I HN 0.127 nan 8.210 nan 0.000 0.448 336 E N 8.654 128.467 120.200 -0.644 0.000 2.081 336 E HA 0.508 4.325 4.350 -0.889 0.000 0.276 336 E C -0.866 175.380 176.600 -0.590 0.000 0.950 336 E CA -0.603 55.189 56.400 -1.014 0.000 0.776 336 E CB 0.905 30.083 29.700 -0.869 0.000 1.094 336 E HN 0.673 nan 8.360 nan 0.000 0.402 337 R N 2.500 122.670 120.500 -0.550 0.000 2.716 337 R HA 0.285 4.092 4.340 -0.889 0.000 0.271 337 R C -0.950 175.223 176.300 -0.212 0.000 1.028 337 R CA -0.988 54.888 56.100 -0.374 0.000 0.883 337 R CB 0.746 30.744 30.300 -0.503 0.000 1.250 337 R HN 0.353 nan 8.270 nan 0.000 0.465 338 E N 1.661 121.829 120.200 -0.054 0.000 2.414 338 E HA 0.113 3.930 4.350 -0.889 0.000 0.263 338 E C -0.804 175.963 176.600 0.278 0.000 1.000 338 E CA 0.040 56.511 56.400 0.118 0.000 0.914 338 E CB 0.573 30.391 29.700 0.197 0.000 0.948 338 E HN 0.374 nan 8.360 nan 0.000 0.444 339 I N 6.116 126.768 120.570 0.136 0.000 2.498 339 I HA 0.280 3.917 4.170 -0.889 0.000 0.290 339 I C -2.202 173.825 176.117 -0.151 0.000 1.032 339 I CA -2.643 58.654 61.300 -0.006 0.000 1.073 339 I CB 1.952 39.911 38.000 -0.068 0.000 1.251 339 I HN 0.448 nan 8.210 nan 0.000 0.426 340 P HA 0.009 nan 4.420 nan 0.000 0.265 340 P C 0.221 177.524 177.300 0.006 0.000 1.193 340 P CA -0.037 62.807 63.100 -0.426 0.000 0.765 340 P CB 0.502 31.727 31.700 -0.792 0.000 0.823 341 E N 4.317 124.541 120.200 0.041 0.000 2.452 341 E HA 0.010 3.826 4.350 -0.889 0.000 0.197 341 E C 0.520 177.160 176.600 0.067 0.000 1.022 341 E CA 0.489 56.941 56.400 0.086 0.000 0.890 341 E CB 0.353 30.097 29.700 0.074 0.000 0.918 341 E HN 0.558 nan 8.360 nan 0.000 0.496 342 R N -0.546 120.001 120.500 0.080 0.000 2.929 342 R HA 0.502 4.309 4.340 -0.889 0.000 0.259 342 R C -0.590 175.810 176.300 0.166 0.000 1.141 342 R CA -0.845 55.298 56.100 0.072 0.000 0.991 342 R CB 0.130 30.458 30.300 0.048 0.000 1.287 342 R HN -0.176 nan 8.270 nan 0.000 0.450 343 S N 0.513 116.251 115.700 0.063 0.000 2.561 343 S HA 0.039 3.976 4.470 -0.889 0.000 0.294 343 S C -0.750 173.936 174.600 0.143 0.000 1.294 343 S CA 0.183 58.371 58.200 -0.019 0.000 1.055 343 S CB -0.244 62.869 63.200 -0.144 0.000 0.819 343 S HN 0.451 nan 8.310 nan 0.000 0.503 344 W N 2.401 123.665 121.300 -0.060 0.000 2.844 344 W HA 0.606 4.743 4.660 -0.872 0.000 0.340 344 W C 0.269 176.812 176.519 0.040 0.000 1.093 344 W CA -1.025 56.331 57.345 0.018 0.000 1.212 344 W CB 0.690 30.171 29.460 0.035 0.000 1.422 344 W HN 0.561 nan 8.180 nan 0.000 0.515 345 N N -0.004 118.809 118.700 0.189 0.000 2.322 345 N HA 0.000 4.207 4.740 -0.889 0.000 0.186 345 N C 0.166 175.791 175.510 0.191 0.000 1.037 345 N CA 1.749 54.848 53.050 0.081 0.000 0.869 345 N CB 0.256 38.787 38.487 0.072 0.000 1.036 345 N HN 0.644 nan 8.380 nan 0.000 0.439 346 T N -4.912 109.813 114.554 0.285 0.000 2.831 346 T HA 0.599 4.415 4.350 -0.889 0.000 0.287 346 T C 0.648 175.503 174.700 0.260 0.000 1.070 346 T CA -0.001 62.252 62.100 0.255 0.000 1.010 346 T CB 1.766 70.708 68.868 0.124 0.000 1.264 346 T HN 0.296 nan 8.240 nan 0.000 0.532 347 G N -0.278 108.570 108.800 0.080 0.000 2.157 347 G HA2 -0.164 3.263 3.960 -0.889 0.000 0.239 347 G HA3 -0.164 3.263 3.960 -0.889 0.000 0.239 347 G C -0.037 174.543 174.900 -0.534 0.000 0.982 347 G CA 0.058 45.034 45.100 -0.207 0.000 0.650 347 G HN 0.749 nan 8.290 nan 0.000 0.527 348 F N 0.910 120.852 119.950 -0.013 0.000 2.677 348 F HA 0.343 4.335 4.527 -0.891 0.000 0.388 348 F C 0.971 176.555 175.800 -0.361 0.000 1.400 348 F CA -0.709 57.097 58.000 -0.322 0.000 1.162 348 F CB 0.779 39.303 39.000 -0.793 0.000 1.135 348 F HN -0.079 nan 8.300 nan 0.000 0.516 349 D N 0.793 121.222 120.400 0.048 0.000 2.218 349 D HA -0.194 3.912 4.640 -0.889 0.000 0.204 349 D C 2.229 178.586 176.300 0.095 0.000 0.976 349 D CA 1.259 55.319 54.000 0.101 0.000 0.853 349 D CB -0.178 40.701 40.800 0.132 0.000 0.939 349 D HN 0.577 nan 8.370 nan 0.000 0.481 350 W N 1.022 122.391 121.300 0.115 0.000 2.392 350 W HA -0.078 4.026 4.660 -0.925 0.000 0.279 350 W C 1.564 178.168 176.519 0.141 0.000 1.225 350 W CA 0.269 57.676 57.345 0.102 0.000 1.233 350 W CB -1.094 28.387 29.460 0.035 0.000 1.122 350 W HN -0.011 nan 8.180 nan 0.000 0.561 351 I N 2.118 122.316 120.570 -0.619 0.000 2.202 351 I HA -0.261 3.375 4.170 -0.889 0.000 0.242 351 I C 2.597 178.823 176.117 0.182 0.000 1.091 351 I CA 2.575 63.605 61.300 -0.450 0.000 1.368 351 I CB -0.753 36.813 38.000 -0.723 0.000 1.058 351 I HN -0.017 nan 8.210 nan 0.000 0.410 352 T N -3.712 110.954 114.554 0.188 0.000 3.037 352 T HA 0.063 3.880 4.350 -0.889 0.000 0.251 352 T C 1.316 176.167 174.700 0.251 0.000 1.079 352 T CA 0.119 62.392 62.100 0.288 0.000 1.067 352 T CB -0.084 68.923 68.868 0.233 0.000 0.948 352 T HN 0.093 nan 8.240 nan 0.000 0.496 353 D N 0.602 121.137 120.400 0.224 0.000 2.224 353 D HA 0.044 4.151 4.640 -0.889 0.000 0.205 353 D C 0.329 176.756 176.300 0.212 0.000 0.965 353 D CA 0.324 54.440 54.000 0.193 0.000 0.852 353 D CB -0.416 40.494 40.800 0.182 0.000 0.947 353 D HN 0.474 nan 8.370 nan 0.000 0.494 354 Y N 2.178 122.564 120.300 0.144 0.000 2.717 354 Y HA -0.115 3.924 4.550 -0.853 0.000 0.330 354 Y C 1.388 177.325 175.900 0.062 0.000 1.217 354 Y CA 0.558 58.723 58.100 0.108 0.000 1.506 354 Y CB 0.636 39.170 38.460 0.122 0.000 1.268 354 Y HN -0.162 nan 8.280 nan 0.000 0.561 355 Q N 4.209 123.714 119.800 -0.492 0.000 2.408 355 Q HA 0.164 3.971 4.340 -0.889 0.000 0.205 355 Q C 0.900 176.639 176.000 -0.435 0.000 0.919 355 Q CA 0.670 56.270 55.803 -0.338 0.000 0.932 355 Q CB 0.487 29.077 28.738 -0.246 0.000 1.058 355 Q HN 0.937 nan 8.270 nan 0.000 0.517 356 G N 0.641 108.924 108.800 -0.861 0.000 2.543 356 G HA2 0.324 3.751 3.960 -0.889 0.000 0.267 356 G HA3 0.324 3.751 3.960 -0.889 0.000 0.267 356 G C -0.466 174.343 174.900 -0.152 0.000 1.406 356 G CA -0.453 44.368 45.100 -0.465 0.000 1.048 356 G HN -0.031 nan 8.290 nan 0.000 0.548 357 K N -0.417 119.937 120.400 -0.077 0.000 2.138 357 K HA 0.552 4.339 4.320 -0.889 0.000 0.263 357 K C -0.848 175.756 176.600 0.005 0.000 0.965 357 K CA -0.181 55.995 56.287 -0.186 0.000 0.868 357 K CB 1.744 33.927 32.500 -0.529 0.000 1.083 357 K HN 0.348 nan 8.250 nan 0.000 0.443 358 T N 1.179 115.663 114.554 -0.116 0.000 2.861 358 T HA 0.323 4.140 4.350 -0.889 0.000 0.287 358 T C -0.853 173.878 174.700 0.051 0.000 1.003 358 T CA -0.695 61.319 62.100 -0.143 0.000 0.977 358 T CB 1.568 70.108 68.868 -0.547 0.000 0.996 358 T HN 0.140 nan 8.240 nan 0.000 0.448 359 V N 3.571 123.515 119.914 0.050 0.000 2.370 359 V HA 0.440 4.027 4.120 -0.889 0.000 0.283 359 V C -0.950 175.210 176.094 0.110 0.000 1.023 359 V CA -0.898 61.366 62.300 -0.061 0.000 0.857 359 V CB 1.282 32.964 31.823 -0.235 0.000 0.985 359 V HN 0.799 nan 8.190 nan 0.000 0.443 360 W N 6.905 128.152 121.300 -0.088 0.000 2.411 360 W HA 0.575 4.752 4.660 -0.804 0.000 0.317 360 W C -1.398 175.073 176.519 -0.081 0.000 1.030 360 W CA -2.098 55.270 57.345 0.038 0.000 1.239 360 W CB 1.400 30.943 29.460 0.138 0.000 1.304 360 W HN 0.412 nan 8.180 nan 0.000 0.437 361 F N 5.631 125.878 119.950 0.495 0.000 2.420 361 F HA 0.329 4.288 4.527 -0.946 0.000 0.352 361 F C 0.786 176.809 175.800 0.372 0.000 1.108 361 F CA -0.202 57.999 58.000 0.336 0.000 1.162 361 F CB 0.904 40.042 39.000 0.230 0.000 1.118 361 F HN 0.093 nan 8.300 nan 0.000 0.510 362 V N 2.317 122.439 119.914 0.346 0.000 2.960 362 V HA 0.557 4.143 4.120 -0.889 0.000 0.315 362 V C -2.220 173.979 176.094 0.175 0.000 1.087 362 V CA -1.909 60.520 62.300 0.215 0.000 0.982 362 V CB 1.881 33.722 31.823 0.030 0.000 1.039 362 V HN 0.483 nan 8.190 nan 0.000 0.437 363 P HA 0.067 nan 4.420 nan 0.000 0.225 363 P C 0.441 177.777 177.300 0.060 0.000 1.156 363 P CA 1.181 64.338 63.100 0.095 0.000 0.787 363 P CB 0.327 32.071 31.700 0.073 0.000 0.802 364 S N -2.407 113.319 115.700 0.042 0.000 2.596 364 S HA 0.393 4.329 4.470 -0.889 0.000 0.270 364 S C 0.757 175.360 174.600 0.005 0.000 1.155 364 S CA -0.786 57.426 58.200 0.019 0.000 0.827 364 S CB 0.450 63.652 63.200 0.004 0.000 1.130 364 S HN -0.184 nan 8.310 nan 0.000 0.467 365 I N 1.360 121.932 120.570 0.002 0.000 2.208 365 I HA -0.153 3.483 4.170 -0.889 0.000 0.245 365 I C 2.699 178.800 176.117 -0.026 0.000 1.097 365 I CA 1.643 62.938 61.300 -0.009 0.000 1.363 365 I CB -0.304 37.697 38.000 0.001 0.000 1.051 365 I HN 0.851 nan 8.210 nan 0.000 0.413 366 K N 1.356 121.744 120.400 -0.020 0.000 2.032 366 K HA -0.228 3.558 4.320 -0.889 0.000 0.209 366 K C 2.226 178.800 176.600 -0.042 0.000 1.048 366 K CA 1.710 57.981 56.287 -0.026 0.000 0.927 366 K CB -0.188 32.305 32.500 -0.013 0.000 0.712 366 K HN 0.296 nan 8.250 nan 0.000 0.441 367 A N 0.677 123.475 122.820 -0.037 0.000 1.908 367 A HA -0.094 3.693 4.320 -0.889 0.000 0.218 367 A C 2.389 179.905 177.584 -0.113 0.000 1.181 367 A CA 1.990 53.995 52.037 -0.053 0.000 0.627 367 A CB -1.342 17.646 19.000 -0.020 0.000 0.818 367 A HN 0.584 nan 8.150 nan 0.000 0.445 368 G N -0.013 108.720 108.800 -0.111 0.000 2.418 368 G HA2 -0.290 3.136 3.960 -0.889 0.000 0.217 368 G HA3 -0.290 3.136 3.960 -0.889 0.000 0.217 368 G C 1.393 176.191 174.900 -0.170 0.000 1.158 368 G CA 1.134 46.133 45.100 -0.167 0.000 0.771 368 G HN 0.532 nan 8.290 nan 0.000 0.545 369 N N 0.940 119.570 118.700 -0.116 0.000 2.061 369 N HA -0.108 4.099 4.740 -0.889 0.000 0.193 369 N C 1.816 177.245 175.510 -0.135 0.000 1.030 369 N CA 1.502 54.487 53.050 -0.108 0.000 0.856 369 N CB -0.503 37.941 38.487 -0.071 0.000 1.023 369 N HN 0.296 nan 8.380 nan 0.000 0.424 370 D N 0.220 120.541 120.400 -0.131 0.000 2.097 370 D HA -0.043 4.064 4.640 -0.889 0.000 0.195 370 D C 1.928 178.106 176.300 -0.202 0.000 0.989 370 D CA 0.571 54.487 54.000 -0.139 0.000 0.827 370 D CB -0.017 40.724 40.800 -0.097 0.000 0.966 370 D HN 0.049 nan 8.370 nan 0.000 0.456 371 I N 0.850 121.264 120.570 -0.260 0.000 2.179 371 I HA -0.201 3.436 4.170 -0.889 0.000 0.242 371 I C 2.483 178.366 176.117 -0.391 0.000 1.088 371 I CA 1.160 62.225 61.300 -0.390 0.000 1.357 371 I CB -1.507 36.037 38.000 -0.759 0.000 1.051 371 I HN 0.006 nan 8.210 nan 0.000 0.409 372 A N 0.964 123.589 122.820 -0.325 0.000 1.908 372 A HA -0.279 3.508 4.320 -0.889 0.000 0.218 372 A C 2.167 179.618 177.584 -0.222 0.000 1.181 372 A CA 2.310 54.196 52.037 -0.252 0.000 0.627 372 A CB -1.016 17.877 19.000 -0.179 0.000 0.818 372 A HN 0.489 nan 8.150 nan 0.000 0.445 373 N N -0.541 118.036 118.700 -0.205 0.000 2.120 373 N HA -0.168 4.038 4.740 -0.889 0.000 0.188 373 N C 1.707 177.070 175.510 -0.246 0.000 1.024 373 N CA 1.720 54.658 53.050 -0.186 0.000 0.852 373 N CB -0.731 37.663 38.487 -0.154 0.000 1.003 373 N HN 0.488 nan 8.380 nan 0.000 0.424 374 C N -0.271 118.825 119.300 -0.340 0.000 2.440 374 C HA 0.092 4.018 4.460 -0.889 0.000 0.278 374 C C 2.520 177.198 174.990 -0.521 0.000 1.295 374 C CA 0.356 59.066 59.018 -0.513 0.000 1.738 374 C CB -1.393 25.875 27.740 -0.787 0.000 1.987 374 C HN 0.527 nan 8.230 nan 0.000 0.492 375 L N 0.173 121.139 121.223 -0.428 0.000 2.056 375 L HA -0.053 3.753 4.340 -0.889 0.000 0.207 375 L C 3.006 179.752 176.870 -0.207 0.000 1.078 375 L CA 1.428 56.066 54.840 -0.336 0.000 0.749 375 L CB -0.665 41.137 42.059 -0.429 0.000 0.901 375 L HN 0.280 nan 8.230 nan 0.000 0.433 376 R N 0.740 121.134 120.500 -0.177 0.000 2.115 376 R HA -0.159 3.648 4.340 -0.889 0.000 0.230 376 R C 2.208 178.448 176.300 -0.100 0.000 1.111 376 R CA 1.433 57.471 56.100 -0.104 0.000 0.976 376 R CB -0.144 30.101 30.300 -0.090 0.000 0.870 376 R HN 0.361 nan 8.270 nan 0.000 0.445 377 K N 0.299 120.613 120.400 -0.142 0.000 2.365 377 K HA -0.022 3.765 4.320 -0.889 0.000 0.199 377 K C 1.299 177.833 176.600 -0.111 0.000 1.045 377 K CA 1.511 57.723 56.287 -0.125 0.000 0.962 377 K CB 0.173 32.580 32.500 -0.155 0.000 0.759 377 K HN 0.013 nan 8.250 nan 0.000 0.469 378 S N -1.037 114.592 115.700 -0.118 0.000 2.572 378 S HA 0.371 4.308 4.470 -0.889 0.000 0.228 378 S C 1.267 175.852 174.600 -0.024 0.000 0.963 378 S CA -0.287 57.868 58.200 -0.074 0.000 0.939 378 S CB 0.172 63.320 63.200 -0.086 0.000 0.804 378 S HN 0.611 nan 8.310 nan 0.000 0.480 379 G N 1.187 109.974 108.800 -0.022 0.000 2.176 379 G HA2 -0.196 3.231 3.960 -0.889 0.000 0.232 379 G HA3 -0.196 3.231 3.960 -0.889 0.000 0.232 379 G C -0.107 174.818 174.900 0.042 0.000 0.986 379 G CA -0.355 44.750 45.100 0.009 0.000 0.643 379 G HN 0.413 nan 8.290 nan 0.000 0.522 380 K N 0.401 120.831 120.400 0.049 0.000 2.270 380 K HA 0.397 4.184 4.320 -0.889 0.000 0.276 380 K C 0.505 177.176 176.600 0.119 0.000 1.023 380 K CA -0.582 55.781 56.287 0.127 0.000 0.955 380 K CB 1.196 33.786 32.500 0.150 0.000 0.975 380 K HN 0.365 nan 8.250 nan 0.000 0.471 381 R N 1.612 122.218 120.500 0.178 0.000 2.221 381 R HA 0.283 4.090 4.340 -0.889 0.000 0.327 381 R C -0.931 175.517 176.300 0.246 0.000 1.033 381 R CA -0.362 55.841 56.100 0.171 0.000 0.887 381 R CB 0.620 31.021 30.300 0.169 0.000 1.057 381 R HN 0.255 nan 8.270 nan 0.000 0.455 382 V N 6.690 126.696 119.914 0.152 0.000 2.531 382 V HA 0.416 4.002 4.120 -0.889 0.000 0.301 382 V C -0.162 175.950 176.094 0.029 0.000 1.034 382 V CA -0.764 61.614 62.300 0.130 0.000 0.865 382 V CB 1.934 33.783 31.823 0.044 0.000 0.995 382 V HN 0.690 nan 8.190 nan 0.000 0.424 383 I N 4.056 124.597 120.570 -0.048 0.000 2.354 383 I HA 0.432 4.069 4.170 -0.889 0.000 0.292 383 I C 0.022 176.051 176.117 -0.147 0.000 0.989 383 I CA -0.311 60.901 61.300 -0.145 0.000 1.188 383 I CB 1.617 39.434 38.000 -0.305 0.000 1.342 383 I HN 0.598 nan 8.210 nan 0.000 0.457 384 Q N 6.404 126.141 119.800 -0.104 0.000 2.256 384 Q HA 0.673 4.479 4.340 -0.889 0.000 0.257 384 Q C -1.253 174.716 176.000 -0.053 0.000 0.936 384 Q CA -0.641 55.112 55.803 -0.084 0.000 0.903 384 Q CB 2.516 31.213 28.738 -0.067 0.000 1.263 384 Q HN 0.513 nan 8.270 nan 0.000 0.440 385 L N 1.577 122.789 121.223 -0.017 0.000 2.362 385 L HA 0.641 4.448 4.340 -0.889 0.000 0.275 385 L C -0.326 176.614 176.870 0.115 0.000 0.998 385 L CA -0.551 54.339 54.840 0.082 0.000 0.820 385 L CB 1.897 44.063 42.059 0.179 0.000 1.270 385 L HN 0.738 nan 8.230 nan 0.000 0.415 386 S N 1.313 117.104 115.700 0.152 0.000 2.685 386 S HA 0.520 4.456 4.470 -0.889 0.000 0.282 386 S C 0.528 175.225 174.600 0.162 0.000 1.159 386 S CA -0.984 57.295 58.200 0.131 0.000 0.833 386 S CB 2.184 65.429 63.200 0.076 0.000 1.151 386 S HN 0.607 nan 8.310 nan 0.000 0.485 387 R N 0.478 121.036 120.500 0.096 0.000 2.096 387 R HA -0.077 3.730 4.340 -0.889 0.000 0.240 387 R C 1.549 177.911 176.300 0.104 0.000 1.139 387 R CA 1.905 58.046 56.100 0.070 0.000 0.952 387 R CB -0.418 29.910 30.300 0.047 0.000 0.854 387 R HN 0.574 nan 8.270 nan 0.000 0.436 388 K N -0.905 119.549 120.400 0.090 0.000 2.217 388 K HA -0.040 3.746 4.320 -0.889 0.000 0.202 388 K C 1.789 178.446 176.600 0.095 0.000 1.051 388 K CA 1.561 57.896 56.287 0.081 0.000 0.952 388 K CB 0.206 32.744 32.500 0.062 0.000 0.736 388 K HN 0.340 nan 8.250 nan 0.000 0.453 389 T N -2.758 111.862 114.554 0.110 0.000 3.069 389 T HA 0.097 3.914 4.350 -0.889 0.000 0.252 389 T C 1.500 176.269 174.700 0.116 0.000 1.053 389 T CA -0.378 61.775 62.100 0.089 0.000 0.964 389 T CB -0.303 68.598 68.868 0.056 0.000 1.005 389 T HN 0.033 nan 8.240 nan 0.000 0.532 390 F N 2.923 122.887 119.950 0.023 0.000 2.126 390 F HA -0.072 3.918 4.527 -0.895 0.000 0.299 390 F C 1.884 177.712 175.800 0.047 0.000 1.096 390 F CA 1.596 59.614 58.000 0.030 0.000 1.255 390 F CB -0.331 38.660 39.000 -0.014 0.000 0.997 390 F HN 0.106 nan 8.300 nan 0.000 0.479 391 D N -0.590 119.913 120.400 0.172 0.000 2.149 391 D HA -0.174 3.933 4.640 -0.889 0.000 0.198 391 D C 2.316 178.618 176.300 0.003 0.000 0.990 391 D CA 2.119 56.173 54.000 0.091 0.000 0.839 391 D CB -0.253 40.602 40.800 0.093 0.000 0.948 391 D HN 0.468 nan 8.370 nan 0.000 0.460 392 T N -2.686 111.865 114.554 -0.006 0.000 3.031 392 T HA 0.077 3.894 4.350 -0.889 0.000 0.254 392 T C 1.616 176.277 174.700 -0.065 0.000 1.060 392 T CA 0.260 62.345 62.100 -0.026 0.000 1.135 392 T CB 0.158 69.022 68.868 -0.007 0.000 0.896 392 T HN -0.066 nan 8.240 nan 0.000 0.472 393 E N 0.338 120.485 120.200 -0.090 0.000 2.190 393 E HA 0.096 3.912 4.350 -0.889 0.000 0.191 393 E C 1.729 178.209 176.600 -0.199 0.000 0.978 393 E CA 0.437 56.764 56.400 -0.122 0.000 0.839 393 E CB -0.403 29.243 29.700 -0.091 0.000 0.787 393 E HN 0.626 nan 8.360 nan 0.000 0.473 394 Y N 2.406 122.436 120.300 -0.451 0.000 2.165 394 Y HA -0.120 3.894 4.550 -0.894 0.000 0.286 394 Y C -0.906 174.806 175.900 -0.314 0.000 1.155 394 Y CA 1.610 59.377 58.100 -0.554 0.000 1.164 394 Y CB -1.148 36.614 38.460 -1.164 0.000 0.978 394 Y HN 0.045 nan 8.280 nan 0.000 0.513 395 P HA -0.200 nan 4.420 nan 0.000 0.217 395 P C 0.987 178.135 177.300 -0.253 0.000 1.148 395 P CA 2.411 65.354 63.100 -0.261 0.000 0.828 395 P CB -0.083 31.548 31.700 -0.114 0.000 0.783 396 K N -1.043 119.224 120.400 -0.221 0.000 2.211 396 K HA -0.066 3.721 4.320 -0.889 0.000 0.203 396 K C 1.939 178.439 176.600 -0.167 0.000 1.050 396 K CA 1.725 57.922 56.287 -0.150 0.000 0.945 396 K CB -0.705 31.721 32.500 -0.124 0.000 0.732 396 K HN 0.303 nan 8.250 nan 0.000 0.451 397 T N -1.165 113.186 114.554 -0.339 0.000 3.072 397 T HA -0.008 3.809 4.350 -0.889 0.000 0.266 397 T C 1.482 176.203 174.700 0.036 0.000 1.127 397 T CA 0.651 62.530 62.100 -0.369 0.000 1.107 397 T CB 0.004 68.590 68.868 -0.470 0.000 0.910 397 T HN 0.091 nan 8.240 nan 0.000 0.513 398 K N 0.345 120.669 120.400 -0.127 0.000 2.432 398 K HA 0.273 4.060 4.320 -0.889 0.000 0.196 398 K C 0.617 177.259 176.600 0.071 0.000 1.038 398 K CA 0.118 56.382 56.287 -0.040 0.000 0.986 398 K CB -0.120 32.294 32.500 -0.143 0.000 0.782 398 K HN 0.423 nan 8.250 nan 0.000 0.485 399 L N 0.151 121.442 121.223 0.112 0.000 2.479 399 L HA 0.086 3.893 4.340 -0.889 0.000 0.249 399 L C 1.625 178.624 176.870 0.214 0.000 1.178 399 L CA -0.178 54.740 54.840 0.131 0.000 0.811 399 L CB 0.740 42.859 42.059 0.102 0.000 1.187 399 L HN 0.074 nan 8.230 nan 0.000 0.480 400 T N -4.539 110.059 114.554 0.073 0.000 3.069 400 T HA 0.003 3.820 4.350 -0.889 0.000 0.252 400 T C 0.484 175.098 174.700 -0.144 0.000 1.053 400 T CA -0.228 61.816 62.100 -0.093 0.000 0.964 400 T CB -0.280 68.531 68.868 -0.096 0.000 1.005 400 T HN 0.648 nan 8.240 nan 0.000 0.532 401 D N 2.284 122.715 120.400 0.051 0.000 2.994 401 D HA 0.096 4.203 4.640 -0.889 0.000 0.240 401 D C 0.023 176.453 176.300 0.217 0.000 1.195 401 D CA -0.822 53.222 54.000 0.073 0.000 0.957 401 D CB -0.637 40.211 40.800 0.081 0.000 1.105 401 D HN 0.721 nan 8.370 nan 0.000 0.477 402 W N 0.020 121.329 121.300 0.014 0.000 3.137 402 W HA 0.365 4.483 4.660 -0.903 0.000 0.324 402 W C -0.868 175.675 176.519 0.041 0.000 1.253 402 W CA -0.688 56.676 57.345 0.032 0.000 1.183 402 W CB 0.482 29.957 29.460 0.024 0.000 1.424 402 W HN -0.286 nan 8.180 nan 0.000 0.566 403 D N 0.453 121.070 120.400 0.362 0.000 2.525 403 D HA 0.179 4.285 4.640 -0.889 0.000 0.248 403 D C -0.395 176.081 176.300 0.294 0.000 1.000 403 D CA 0.973 55.099 54.000 0.211 0.000 0.923 403 D CB 0.881 41.887 40.800 0.343 0.000 1.101 403 D HN 0.040 nan 8.370 nan 0.000 0.493 404 F N 0.782 121.030 119.950 0.496 0.000 2.529 404 F HA 0.348 4.333 4.527 -0.902 0.000 0.320 404 F C -0.211 175.689 175.800 0.166 0.000 1.118 404 F CA -0.979 57.248 58.000 0.379 0.000 0.915 404 F CB 2.499 41.640 39.000 0.236 0.000 1.161 404 F HN -0.420 nan 8.300 nan 0.000 0.445 405 V N 4.599 124.542 119.914 0.049 0.000 2.370 405 V HA 0.362 3.948 4.120 -0.889 0.000 0.279 405 V C -0.484 175.543 176.094 -0.112 0.000 1.029 405 V CA -0.670 61.448 62.300 -0.304 0.000 0.870 405 V CB 1.472 32.803 31.823 -0.821 0.000 0.984 405 V HN 0.468 nan 8.190 nan 0.000 0.451 406 V N 4.906 124.760 119.914 -0.100 0.000 2.328 406 V HA 0.552 4.138 4.120 -0.889 0.000 0.278 406 V C 0.198 176.208 176.094 -0.141 0.000 1.021 406 V CA -0.055 62.179 62.300 -0.110 0.000 0.838 406 V CB 1.595 33.314 31.823 -0.174 0.000 0.999 406 V HN 0.937 nan 8.190 nan 0.000 0.447 407 T N 3.164 117.616 114.554 -0.170 0.000 2.909 407 T HA 0.563 4.380 4.350 -0.889 0.000 0.299 407 T C 0.211 174.892 174.700 -0.032 0.000 1.073 407 T CA 0.031 62.052 62.100 -0.132 0.000 0.999 407 T CB 1.745 70.477 68.868 -0.227 0.000 1.098 407 T HN 0.853 nan 8.240 nan 0.000 0.477 408 T N 1.029 115.626 114.554 0.072 0.000 2.753 408 T HA 0.197 4.013 4.350 -0.889 0.000 0.309 408 T C 1.311 176.185 174.700 0.291 0.000 1.043 408 T CA 0.306 62.504 62.100 0.163 0.000 0.964 408 T CB 0.130 69.066 68.868 0.114 0.000 1.206 408 T HN 0.728 nan 8.240 nan 0.000 0.528 409 D N -0.484 120.081 120.400 0.275 0.000 2.378 409 D HA -0.119 3.988 4.640 -0.889 0.000 0.222 409 D C 1.766 178.174 176.300 0.180 0.000 0.980 409 D CA 0.200 54.368 54.000 0.280 0.000 0.907 409 D CB -0.451 40.444 40.800 0.157 0.000 0.899 409 D HN 0.403 nan 8.370 nan 0.000 0.527 410 I N 1.189 121.814 120.570 0.092 0.000 2.423 410 I HA -0.206 3.431 4.170 -0.889 0.000 0.254 410 I C 1.595 177.596 176.117 -0.194 0.000 1.151 410 I CA 0.973 62.194 61.300 -0.132 0.000 1.421 410 I CB -0.381 37.501 38.000 -0.197 0.000 1.079 410 I HN -0.155 nan 8.210 nan 0.000 0.431 411 S N 0.125 115.911 115.700 0.144 0.000 2.660 411 S HA -0.003 3.934 4.470 -0.889 0.000 0.223 411 S C 1.445 176.248 174.600 0.338 0.000 0.963 411 S CA 0.178 58.556 58.200 0.297 0.000 0.932 411 S CB -0.473 63.022 63.200 0.491 0.000 0.775 411 S HN 0.544 nan 8.310 nan 0.000 0.531 412 E N 0.319 120.636 120.200 0.195 0.000 2.511 412 E HA 0.101 3.918 4.350 -0.889 0.000 0.196 412 E C -0.118 176.516 176.600 0.057 0.000 1.066 412 E CA 0.462 56.921 56.400 0.099 0.000 0.871 412 E CB 0.042 29.764 29.700 0.037 0.000 0.863 412 E HN 0.304 nan 8.360 nan 0.000 0.520 413 M N -0.316 119.182 119.600 -0.171 0.000 3.003 413 M HA 0.269 4.216 4.480 -0.889 0.000 0.221 413 M C 0.286 176.396 176.300 -0.317 0.000 1.126 413 M CA -0.100 54.979 55.300 -0.368 0.000 0.778 413 M CB 1.428 33.483 32.600 -0.909 0.000 1.380 413 M HN 0.089 nan 8.290 nan 0.000 0.508 414 G N -0.285 108.427 108.800 -0.147 0.000 2.179 414 G HA2 -0.124 3.303 3.960 -0.889 0.000 0.220 414 G HA3 -0.124 3.303 3.960 -0.889 0.000 0.220 414 G C 0.311 175.111 174.900 -0.168 0.000 0.990 414 G CA -0.158 44.859 45.100 -0.139 0.000 0.646 414 G HN 0.882 nan 8.290 nan 0.000 0.517 415 A N 0.589 123.290 122.820 -0.197 0.000 2.522 415 A HA 0.495 4.282 4.320 -0.889 0.000 0.256 415 A C 0.348 177.735 177.584 -0.327 0.000 1.086 415 A CA 0.347 52.179 52.037 -0.343 0.000 0.763 415 A CB 0.044 18.896 19.000 -0.247 0.000 1.024 415 A HN 0.417 nan 8.150 nan 0.000 0.502 416 N N 2.854 121.408 118.700 -0.243 0.000 2.621 416 N HA 0.407 4.613 4.740 -0.889 0.000 0.237 416 N C -1.472 173.950 175.510 -0.147 0.000 0.997 416 N CA 0.061 53.039 53.050 -0.119 0.000 0.918 416 N CB 0.790 39.283 38.487 0.011 0.000 1.122 416 N HN 0.442 nan 8.380 nan 0.000 0.510 417 F N 0.361 120.457 119.950 0.243 0.000 2.399 417 F HA 0.398 4.394 4.527 -0.885 0.000 0.334 417 F C 1.560 177.499 175.800 0.232 0.000 1.097 417 F CA -0.874 57.283 58.000 0.261 0.000 1.076 417 F CB 1.343 40.524 39.000 0.301 0.000 1.162 417 F HN 0.013 nan 8.300 nan 0.000 0.495 418 R N 2.280 123.032 120.500 0.420 0.000 3.701 418 R HA 0.542 4.349 4.340 -0.889 0.000 0.210 418 R C -0.495 175.922 176.300 0.196 0.000 1.598 418 R CA -0.234 56.010 56.100 0.239 0.000 1.427 418 R CB -0.239 30.144 30.300 0.138 0.000 1.339 418 R HN 0.682 nan 8.270 nan 0.000 0.720 419 A N -0.606 122.366 122.820 0.253 0.000 2.430 419 A HA 0.677 4.463 4.320 -0.889 0.000 0.300 419 A C 0.788 178.472 177.584 0.168 0.000 1.124 419 A CA -0.568 51.586 52.037 0.195 0.000 0.766 419 A CB 1.668 20.854 19.000 0.310 0.000 1.328 419 A HN 0.468 nan 8.150 nan 0.000 0.424 420 G N -0.864 108.037 108.800 0.168 0.000 2.944 420 G HA2 0.391 3.818 3.960 -0.889 0.000 0.220 420 G HA3 0.391 3.818 3.960 -0.889 0.000 0.220 420 G C 0.497 175.516 174.900 0.198 0.000 1.100 420 G CA 0.141 45.364 45.100 0.205 0.000 0.780 420 G HN 0.726 nan 8.290 nan 0.000 0.539 421 R N -0.091 120.485 120.500 0.128 0.000 2.604 421 R HA 0.555 4.361 4.340 -0.889 0.000 0.281 421 R C -1.949 174.385 176.300 0.057 0.000 1.020 421 R CA -0.367 55.725 56.100 -0.014 0.000 0.899 421 R CB 2.377 32.423 30.300 -0.423 0.000 1.205 421 R HN -0.081 nan 8.270 nan 0.000 0.450 422 V N 5.930 125.922 119.914 0.130 0.000 2.435 422 V HA 0.470 4.056 4.120 -0.889 0.000 0.290 422 V C 0.009 176.141 176.094 0.062 0.000 1.030 422 V CA -0.622 61.803 62.300 0.208 0.000 0.881 422 V CB 1.761 33.850 31.823 0.443 0.000 0.983 422 V HN 0.649 nan 8.190 nan 0.000 0.445 423 I N 4.097 124.662 120.570 -0.007 0.000 2.339 423 I HA 0.442 4.078 4.170 -0.889 0.000 0.290 423 I C -0.850 175.174 176.117 -0.155 0.000 0.994 423 I CA -0.116 61.026 61.300 -0.263 0.000 1.191 423 I CB 1.616 39.178 38.000 -0.730 0.000 1.343 423 I HN 0.562 nan 8.210 nan 0.000 0.458 424 D N 8.853 129.168 120.400 -0.141 0.000 2.330 424 D HA 0.256 4.363 4.640 -0.889 0.000 0.249 424 D C -2.016 174.308 176.300 0.039 0.000 1.306 424 D CA -1.783 52.253 54.000 0.061 0.000 0.956 424 D CB 1.858 42.752 40.800 0.157 0.000 1.261 424 D HN 0.137 nan 8.370 nan 0.000 0.544 425 P HA -0.036 nan 4.420 nan 0.000 0.239 425 P C -0.190 177.184 177.300 0.123 0.000 1.184 425 P CA 0.175 63.336 63.100 0.102 0.000 0.760 425 P CB 0.104 31.896 31.700 0.155 0.000 0.884 426 R N -1.055 119.525 120.500 0.133 0.000 3.422 426 R HA -0.115 3.692 4.340 -0.889 0.000 0.267 426 R C -0.138 176.215 176.300 0.089 0.000 1.074 426 R CA 0.443 56.605 56.100 0.102 0.000 0.718 426 R CB -1.347 29.017 30.300 0.106 0.000 1.157 426 R HN 0.299 nan 8.270 nan 0.000 0.440 427 R N 0.103 120.668 120.500 0.110 0.000 2.711 427 R HA 0.650 4.457 4.340 -0.889 0.000 0.284 427 R C 0.096 176.450 176.300 0.090 0.000 0.968 427 R CA -0.274 55.882 56.100 0.092 0.000 0.924 427 R CB 1.877 32.236 30.300 0.098 0.000 1.162 427 R HN 0.402 nan 8.270 nan 0.000 0.465 428 C N -0.139 119.197 119.300 0.061 0.000 3.241 428 C HA 0.650 4.576 4.460 -0.889 0.000 0.312 428 C C -0.554 174.445 174.990 0.014 0.000 1.350 428 C CA -1.163 57.885 59.018 0.051 0.000 1.415 428 C CB 0.795 28.564 27.740 0.049 0.000 1.770 428 C HN 0.680 nan 8.230 nan 0.000 0.466 429 L N 1.871 123.091 121.223 -0.006 0.000 2.325 429 L HA 0.598 4.405 4.340 -0.889 0.000 0.279 429 L C 0.046 176.844 176.870 -0.119 0.000 1.054 429 L CA -0.154 54.653 54.840 -0.056 0.000 0.804 429 L CB 1.319 43.345 42.059 -0.056 0.000 1.200 429 L HN 0.854 nan 8.230 nan 0.000 0.436 430 K N 5.186 125.468 120.400 -0.197 0.000 2.502 430 K HA 0.444 4.231 4.320 -0.889 0.000 0.254 430 K C -2.607 173.725 176.600 -0.447 0.000 0.947 430 K CA -1.734 54.309 56.287 -0.405 0.000 0.834 430 K CB 2.011 34.295 32.500 -0.360 0.000 1.112 430 K HN 0.166 nan 8.250 nan 0.000 0.427 431 P HA 0.043 nan 4.420 nan 0.000 0.271 431 P C -0.870 176.171 177.300 -0.432 0.000 1.226 431 P CA -0.311 62.536 63.100 -0.422 0.000 0.765 431 P CB 1.096 32.590 31.700 -0.344 0.000 0.835 432 V N 5.529 125.257 119.914 -0.309 0.000 2.638 432 V HA 0.317 3.904 4.120 -0.889 0.000 0.306 432 V C 0.515 176.458 176.094 -0.252 0.000 1.052 432 V CA -0.764 61.392 62.300 -0.239 0.000 0.885 432 V CB 2.033 33.752 31.823 -0.173 0.000 0.999 432 V HN 0.386 nan 8.190 nan 0.000 0.424 433 I N 5.607 126.036 120.570 -0.234 0.000 2.363 433 I HA 0.234 3.871 4.170 -0.889 0.000 0.292 433 I C -0.106 175.932 176.117 -0.133 0.000 1.075 433 I CA 0.135 61.269 61.300 -0.276 0.000 1.333 433 I CB 0.384 38.252 38.000 -0.220 0.000 1.415 433 I HN 0.358 nan 8.210 nan 0.000 0.502 434 L N 6.262 127.409 121.223 -0.127 0.000 2.375 434 L HA 0.359 4.166 4.340 -0.889 0.000 0.271 434 L C 1.052 177.932 176.870 0.016 0.000 1.107 434 L CA -0.205 54.610 54.840 -0.043 0.000 0.806 434 L CB 1.267 43.303 42.059 -0.039 0.000 1.146 434 L HN 0.664 nan 8.230 nan 0.000 0.447 435 T N -4.211 110.367 114.554 0.039 0.000 3.111 435 T HA 0.060 3.877 4.350 -0.889 0.000 0.284 435 T C 0.031 174.771 174.700 0.065 0.000 0.983 435 T CA -0.551 61.593 62.100 0.073 0.000 0.900 435 T CB -0.183 68.732 68.868 0.077 0.000 1.132 435 T HN 0.606 nan 8.240 nan 0.000 0.531 436 D N 1.931 122.360 120.400 0.049 0.000 2.393 436 D HA 0.473 4.580 4.640 -0.889 0.000 0.232 436 D C 0.999 177.330 176.300 0.050 0.000 1.192 436 D CA 0.146 54.172 54.000 0.044 0.000 0.882 436 D CB 0.338 41.157 40.800 0.031 0.000 1.038 436 D HN 0.559 nan 8.370 nan 0.000 0.499 437 G N 3.687 112.521 108.800 0.058 0.000 2.632 437 G HA2 -0.197 3.230 3.960 -0.889 0.000 0.224 437 G HA3 -0.197 3.230 3.960 -0.889 0.000 0.224 437 G C -2.484 172.471 174.900 0.092 0.000 1.341 437 G CA -1.023 44.116 45.100 0.064 0.000 0.880 437 G HN 0.560 nan 8.290 nan 0.000 0.566 438 P HA 0.263 nan 4.420 nan 0.000 0.260 438 P C 0.246 177.664 177.300 0.197 0.000 1.172 438 P CA 0.530 63.717 63.100 0.146 0.000 0.760 438 P CB 0.446 32.215 31.700 0.116 0.000 0.773 439 E N 3.731 124.100 120.200 0.282 0.000 2.465 439 E HA 0.005 3.822 4.350 -0.889 0.000 0.260 439 E C 0.311 177.160 176.600 0.415 0.000 0.980 439 E CA 0.026 56.635 56.400 0.349 0.000 0.927 439 E CB 0.347 30.350 29.700 0.504 0.000 0.934 439 E HN 0.358 nan 8.360 nan 0.000 0.459 440 R N 1.110 121.666 120.500 0.092 0.000 2.710 440 R HA 0.477 4.284 4.340 -0.889 0.000 0.270 440 R C -1.755 174.225 176.300 -0.534 0.000 1.021 440 R CA -0.900 55.118 56.100 -0.136 0.000 0.889 440 R CB 1.070 31.395 30.300 0.041 0.000 1.243 440 R HN 0.232 nan 8.270 nan 0.000 0.464 441 V N 3.384 122.872 119.914 -0.710 0.000 2.370 441 V HA 0.392 3.978 4.120 -0.889 0.000 0.283 441 V C 0.411 176.324 176.094 -0.301 0.000 1.023 441 V CA -0.668 61.279 62.300 -0.589 0.000 0.857 441 V CB 1.056 32.455 31.823 -0.706 0.000 0.985 441 V HN 0.690 nan 8.190 nan 0.000 0.443 442 I N 2.855 123.283 120.570 -0.236 0.000 2.707 442 I HA 0.643 4.280 4.170 -0.889 0.000 0.309 442 I C -0.619 175.382 176.117 -0.193 0.000 1.001 442 I CA -0.869 60.333 61.300 -0.163 0.000 1.129 442 I CB 1.628 39.569 38.000 -0.098 0.000 1.308 442 I HN 0.340 nan 8.210 nan 0.000 0.466 443 L N 4.534 125.657 121.223 -0.167 0.000 2.270 443 L HA 0.584 4.391 4.340 -0.889 0.000 0.286 443 L C 0.442 177.241 176.870 -0.119 0.000 1.059 443 L CA -0.409 54.334 54.840 -0.163 0.000 0.839 443 L CB 0.928 42.896 42.059 -0.152 0.000 1.221 443 L HN 0.847 nan 8.230 nan 0.000 0.431 444 A N 2.942 125.682 122.820 -0.133 0.000 2.354 444 A HA 0.819 4.606 4.320 -0.889 0.000 0.269 444 A C 0.662 178.202 177.584 -0.074 0.000 1.109 444 A CA 0.598 52.579 52.037 -0.093 0.000 0.800 444 A CB 0.675 19.616 19.000 -0.099 0.000 1.045 444 A HN 0.878 nan 8.150 nan 0.000 0.489 445 G N 1.369 110.144 108.800 -0.042 0.000 2.352 445 G HA2 0.176 3.603 3.960 -0.889 0.000 0.324 445 G HA3 0.176 3.603 3.960 -0.889 0.000 0.324 445 G C -3.016 171.879 174.900 -0.008 0.000 1.249 445 G CA -0.472 44.615 45.100 -0.022 0.000 1.053 445 G HN 0.833 nan 8.290 nan 0.000 0.492 446 P HA 0.522 nan 4.420 nan 0.000 0.266 446 P C 0.076 177.386 177.300 0.016 0.000 1.195 446 P CA 0.144 63.253 63.100 0.015 0.000 0.768 446 P CB 0.403 32.124 31.700 0.035 0.000 0.838 447 I N -0.357 120.221 120.570 0.014 0.000 3.002 447 I HA 0.688 4.325 4.170 -0.889 0.000 0.310 447 I C -2.830 173.306 176.117 0.032 0.000 1.087 447 I CA -3.601 57.710 61.300 0.019 0.000 1.017 447 I CB 1.940 39.943 38.000 0.005 0.000 1.226 447 I HN 0.041 nan 8.210 nan 0.000 0.443 448 P HA 0.073 nan 4.420 nan 0.000 0.266 448 P C -0.194 177.127 177.300 0.035 0.000 1.195 448 P CA -0.211 62.914 63.100 0.041 0.000 0.768 448 P CB 0.554 32.278 31.700 0.041 0.000 0.838 449 V N 0.581 120.513 119.914 0.030 0.000 3.185 449 V HA 0.347 3.934 4.120 -0.889 0.000 0.305 449 V C 0.615 176.714 176.094 0.007 0.000 1.090 449 V CA -0.413 61.898 62.300 0.018 0.000 1.107 449 V CB -0.220 31.601 31.823 -0.005 0.000 1.061 449 V HN 0.687 nan 8.190 nan 0.000 0.480 450 T N -0.201 114.361 114.554 0.012 0.000 2.856 450 T HA 0.263 4.080 4.350 -0.889 0.000 0.306 450 T C -1.591 173.078 174.700 -0.052 0.000 1.062 450 T CA -0.642 61.460 62.100 0.004 0.000 1.083 450 T CB 0.596 69.486 68.868 0.037 0.000 0.984 450 T HN 0.635 nan 8.240 nan 0.000 0.542 451 P HA -0.105 nan 4.420 nan 0.000 0.216 451 P C 1.703 178.907 177.300 -0.158 0.000 1.153 451 P CA 1.723 64.742 63.100 -0.134 0.000 0.858 451 P CB -0.326 31.314 31.700 -0.099 0.000 0.789 452 A N -0.868 121.893 122.820 -0.098 0.000 1.902 452 A HA -0.182 3.605 4.320 -0.889 0.000 0.217 452 A C 2.403 179.902 177.584 -0.141 0.000 1.181 452 A CA 2.202 54.175 52.037 -0.106 0.000 0.623 452 A CB -1.555 17.424 19.000 -0.034 0.000 0.818 452 A HN 0.115 nan 8.150 nan 0.000 0.443 453 S N -0.242 115.398 115.700 -0.101 0.000 2.356 453 S HA -0.075 3.862 4.470 -0.889 0.000 0.223 453 S C 2.346 176.816 174.600 -0.215 0.000 1.032 453 S CA 1.265 59.391 58.200 -0.123 0.000 1.005 453 S CB -0.529 62.631 63.200 -0.066 0.000 0.867 453 S HN 0.816 nan 8.310 nan 0.000 0.449 454 A N 1.582 124.274 122.820 -0.213 0.000 1.917 454 A HA -0.033 3.754 4.320 -0.889 0.000 0.219 454 A C 2.352 179.693 177.584 -0.405 0.000 1.182 454 A CA 1.945 53.817 52.037 -0.274 0.000 0.633 454 A CB -1.148 17.676 19.000 -0.293 0.000 0.819 454 A HN 0.542 nan 8.150 nan 0.000 0.448 455 A N -1.415 121.176 122.820 -0.381 0.000 1.902 455 A HA -0.177 3.610 4.320 -0.889 0.000 0.217 455 A C 2.127 179.513 177.584 -0.329 0.000 1.181 455 A CA 1.620 53.428 52.037 -0.383 0.000 0.623 455 A CB -0.424 18.403 19.000 -0.289 0.000 0.818 455 A HN 0.525 nan 8.150 nan 0.000 0.443 456 Q N -0.442 119.181 119.800 -0.296 0.000 2.172 456 Q HA -0.078 3.729 4.340 -0.889 0.000 0.200 456 Q C 2.243 178.109 176.000 -0.225 0.000 0.964 456 Q CA 1.073 56.724 55.803 -0.253 0.000 0.855 456 Q CB -0.229 28.357 28.738 -0.253 0.000 0.918 456 Q HN 0.702 nan 8.270 nan 0.000 0.444 457 R N 0.326 120.600 120.500 -0.376 0.000 2.062 457 R HA -0.065 3.741 4.340 -0.889 0.000 0.231 457 R C 2.389 178.615 176.300 -0.124 0.000 1.136 457 R CA 1.172 56.969 56.100 -0.504 0.000 0.948 457 R CB -0.360 29.452 30.300 -0.813 0.000 0.845 457 R HN 0.111 nan 8.270 nan 0.000 0.430 458 R N 0.607 120.886 120.500 -0.369 0.000 2.133 458 R HA -0.139 3.667 4.340 -0.889 0.000 0.247 458 R C 2.021 178.211 176.300 -0.183 0.000 1.151 458 R CA 1.853 57.606 56.100 -0.578 0.000 0.971 458 R CB -0.517 29.057 30.300 -1.211 0.000 0.866 458 R HN 0.350 nan 8.270 nan 0.000 0.447 459 G N -0.116 108.595 108.800 -0.148 0.000 2.776 459 G HA2 -0.141 3.286 3.960 -0.889 0.000 0.209 459 G HA3 -0.141 3.286 3.960 -0.889 0.000 0.209 459 G C 1.035 175.973 174.900 0.064 0.000 1.145 459 G CA -0.232 44.837 45.100 -0.052 0.000 0.791 459 G HN 0.170 nan 8.290 nan 0.000 0.530 460 R N 0.087 120.683 120.500 0.161 0.000 2.120 460 R HA -0.013 3.793 4.340 -0.889 0.000 0.234 460 R C 1.173 177.626 176.300 0.255 0.000 1.123 460 R CA 0.638 56.916 56.100 0.296 0.000 0.975 460 R CB -0.679 29.919 30.300 0.496 0.000 0.866 460 R HN 0.620 nan 8.270 nan 0.000 0.446 461 I N -5.419 115.268 120.570 0.195 0.000 3.264 461 I HA 0.651 4.288 4.170 -0.889 0.000 0.309 461 I C 0.992 177.180 176.117 0.118 0.000 1.099 461 I CA -0.702 60.701 61.300 0.172 0.000 0.989 461 I CB 0.910 39.024 38.000 0.190 0.000 1.250 461 I HN 0.120 nan 8.210 nan 0.000 0.478 462 G N 0.884 109.750 108.800 0.111 0.000 2.198 462 G HA2 -0.263 3.164 3.960 -0.889 0.000 0.260 462 G HA3 -0.263 3.164 3.960 -0.889 0.000 0.260 462 G C 0.816 175.762 174.900 0.077 0.000 1.025 462 G CA 0.660 45.811 45.100 0.085 0.000 0.769 462 G HN 0.761 nan 8.290 nan 0.000 0.507 463 R N -0.763 119.790 120.500 0.087 0.000 2.254 463 R HA 0.081 3.888 4.340 -0.889 0.000 0.195 463 R C 0.644 176.985 176.300 0.069 0.000 0.957 463 R CA 0.471 56.620 56.100 0.082 0.000 1.024 463 R CB 0.237 30.593 30.300 0.093 0.000 0.952 463 R HN 0.301 nan 8.270 nan 0.000 0.484 464 N N 1.046 119.785 118.700 0.065 0.000 2.518 464 N HA 0.170 4.376 4.740 -0.889 0.000 0.254 464 N C -2.278 173.258 175.510 0.043 0.000 0.979 464 N CA -2.526 50.556 53.050 0.053 0.000 0.930 464 N CB 1.794 40.314 38.487 0.055 0.000 1.152 464 N HN -0.268 nan 8.380 nan 0.000 0.505 465 P HA -0.076 nan 4.420 nan 0.000 0.220 465 P C 0.574 177.888 177.300 0.024 0.000 1.144 465 P CA 1.004 64.119 63.100 0.026 0.000 0.800 465 P CB 0.300 32.011 31.700 0.017 0.000 0.772 466 A N -1.205 121.630 122.820 0.025 0.000 2.123 466 A HA -0.069 3.718 4.320 -0.889 0.000 0.214 466 A C 1.353 178.951 177.584 0.024 0.000 1.152 466 A CA 0.488 52.538 52.037 0.021 0.000 0.728 466 A CB -0.657 18.354 19.000 0.018 0.000 0.814 466 A HN 0.193 nan 8.150 nan 0.000 0.464 467 Q N 0.278 120.097 119.800 0.032 0.000 2.413 467 Q HA 0.296 4.103 4.340 -0.889 0.000 0.258 467 Q C -0.497 175.530 176.000 0.045 0.000 1.037 467 Q CA -0.210 55.615 55.803 0.037 0.000 0.764 467 Q CB 0.684 29.449 28.738 0.044 0.000 1.217 467 Q HN 0.506 nan 8.270 nan 0.000 0.490 468 E N 1.961 122.185 120.200 0.040 0.000 2.481 468 E HA -0.024 3.793 4.350 -0.889 0.000 0.198 468 E C -0.343 176.287 176.600 0.050 0.000 1.027 468 E CA 0.231 56.656 56.400 0.041 0.000 0.900 468 E CB 0.679 30.397 29.700 0.030 0.000 0.993 468 E HN 0.626 nan 8.360 nan 0.000 0.482 469 D N 0.090 120.526 120.400 0.060 0.000 2.501 469 D HA 0.041 4.148 4.640 -0.889 0.000 0.226 469 D C -0.202 176.159 176.300 0.102 0.000 1.198 469 D CA -0.348 53.695 54.000 0.072 0.000 0.830 469 D CB -0.108 40.731 40.800 0.065 0.000 1.014 469 D HN -0.223 nan 8.370 nan 0.000 0.496 470 D N 1.268 121.730 120.400 0.104 0.000 2.423 470 D HA 0.137 4.243 4.640 -0.889 0.000 0.238 470 D C 0.241 176.616 176.300 0.125 0.000 1.142 470 D CA 0.473 54.549 54.000 0.128 0.000 0.884 470 D CB 0.824 41.699 40.800 0.125 0.000 1.199 470 D HN 0.194 nan 8.370 nan 0.000 0.438 471 Q N 0.594 120.467 119.800 0.122 0.000 2.353 471 Q HA 0.360 4.167 4.340 -0.889 0.000 0.268 471 Q C -1.182 174.923 176.000 0.175 0.000 1.045 471 Q CA -0.916 54.949 55.803 0.103 0.000 0.811 471 Q CB 2.343 31.085 28.738 0.007 0.000 1.305 471 Q HN 0.465 nan 8.270 nan 0.000 0.447 472 Y N 2.109 122.458 120.300 0.081 0.000 2.388 472 Y HA 0.417 5.054 4.550 0.146 0.000 0.328 472 Y C -1.361 174.644 175.900 0.176 0.000 0.963 472 Y CA -0.830 57.346 58.100 0.128 0.000 1.240 472 Y CB 0.805 39.360 38.460 0.159 0.000 1.118 472 Y HN 0.372 nan 8.280 nan 0.000 0.484 473 V N 8.859 128.607 119.914 -0.277 0.000 2.350 473 V HA 0.402 3.988 4.120 -0.889 0.000 0.276 473 V C -0.428 175.400 176.094 -0.444 0.000 1.028 473 V CA -0.476 61.616 62.300 -0.347 0.000 0.860 473 V CB -0.131 31.505 31.823 -0.312 0.000 0.990 473 V HN 0.631 nan 8.190 nan 0.000 0.453 474 F N 2.322 121.956 119.950 -0.527 0.000 2.650 474 F HA 0.907 4.821 4.527 -1.023 0.000 0.320 474 F C -0.405 175.279 175.800 -0.192 0.000 1.091 474 F CA -1.135 56.611 58.000 -0.423 0.000 0.962 474 F CB 2.083 40.797 39.000 -0.477 0.000 1.363 474 F HN 0.308 nan 8.300 nan 0.000 0.482 475 S N 0.882 116.586 115.700 0.005 0.000 2.571 475 S HA 0.728 4.665 4.470 -0.889 0.000 0.284 475 S C -0.414 174.278 174.600 0.153 0.000 1.128 475 S CA 0.237 58.416 58.200 -0.036 0.000 0.970 475 S CB 0.750 63.928 63.200 -0.037 0.000 1.039 475 S HN 2.286 nan 8.310 nan 0.000 0.485 476 G N 3.833 112.719 108.800 0.143 0.000 2.814 476 G HA2 -0.091 3.336 3.960 -0.889 0.000 0.677 476 G HA3 -0.091 3.336 3.960 -0.889 0.000 0.677 476 G C -1.411 173.637 174.900 0.247 0.000 1.429 476 G CA -0.495 44.703 45.100 0.164 0.000 0.868 476 G HN 0.711 nan 8.290 nan 0.000 0.553 477 D N 1.162 121.662 120.400 0.166 0.000 2.277 477 D HA 0.643 4.750 4.640 -0.889 0.000 0.250 477 D C -1.727 174.615 176.300 0.070 0.000 1.032 477 D CA -0.826 53.254 54.000 0.133 0.000 0.947 477 D CB 1.103 41.973 40.800 0.116 0.000 1.159 477 D HN 0.317 nan 8.370 nan 0.000 0.460 478 P HA 0.314 nan 4.420 nan 0.000 0.274 478 P C -0.797 176.511 177.300 0.013 0.000 1.256 478 P CA -0.661 62.437 63.100 -0.004 0.000 0.795 478 P CB 0.612 32.275 31.700 -0.063 0.000 1.038 479 L N 0.932 122.165 121.223 0.016 0.000 2.372 479 L HA 0.375 4.182 4.340 -0.889 0.000 0.274 479 L C 1.109 177.997 176.870 0.029 0.000 0.988 479 L CA -0.328 54.527 54.840 0.025 0.000 0.833 479 L CB 1.227 43.305 42.059 0.032 0.000 1.236 479 L HN 0.340 nan 8.230 nan 0.000 0.410 480 K N 2.130 122.545 120.400 0.025 0.000 2.243 480 K HA 0.039 3.826 4.320 -0.889 0.000 0.201 480 K C 0.455 177.084 176.600 0.048 0.000 1.051 480 K CA 0.365 56.669 56.287 0.029 0.000 0.970 480 K CB -0.046 32.462 32.500 0.013 0.000 0.755 480 K HN 0.478 nan 8.250 nan 0.000 0.465 481 N N 2.996 121.723 118.700 0.045 0.000 2.402 481 N HA -0.045 4.162 4.740 -0.889 0.000 0.259 481 N C -1.040 174.527 175.510 0.094 0.000 1.167 481 N CA 0.044 53.126 53.050 0.053 0.000 0.949 481 N CB 0.806 39.313 38.487 0.035 0.000 1.212 481 N HN 0.356 nan 8.380 nan 0.000 0.493 482 D N 1.352 121.845 120.400 0.155 0.000 2.623 482 D HA 0.065 4.172 4.640 -0.889 0.000 0.252 482 D C 0.385 176.925 176.300 0.399 0.000 1.294 482 D CA -0.126 54.034 54.000 0.267 0.000 0.824 482 D CB -0.222 40.782 40.800 0.340 0.000 1.070 482 D HN 0.467 nan 8.370 nan 0.000 0.487 483 E N 0.550 120.878 120.200 0.213 0.000 2.347 483 E HA -0.110 3.706 4.350 -0.889 0.000 0.196 483 E C 0.604 177.361 176.600 0.261 0.000 1.008 483 E CA 1.010 57.500 56.400 0.150 0.000 0.852 483 E CB 0.208 29.911 29.700 0.005 0.000 0.783 483 E HN 0.395 nan 8.360 nan 0.000 0.505 484 D N -0.792 119.742 120.400 0.223 0.000 2.328 484 D HA -0.090 4.017 4.640 -0.889 0.000 0.221 484 D C 0.384 176.773 176.300 0.149 0.000 1.072 484 D CA -0.061 54.033 54.000 0.156 0.000 0.850 484 D CB -0.321 40.517 40.800 0.064 0.000 0.922 484 D HN 0.042 nan 8.370 nan 0.000 0.516 485 H N 1.039 120.201 119.070 0.154 0.000 2.964 485 H HA 0.269 4.290 4.556 -0.892 0.000 0.328 485 H C 1.129 176.385 175.328 -0.120 0.000 1.030 485 H CA 0.583 56.581 56.048 -0.084 0.000 1.445 485 H CB 1.577 31.171 29.762 -0.281 0.000 1.449 485 H HN 0.101 nan 8.280 nan 0.000 0.581 486 A N 4.877 127.678 122.820 -0.033 0.000 2.070 486 A HA -0.157 3.629 4.320 -0.889 0.000 0.220 486 A C 1.995 179.648 177.584 0.116 0.000 1.159 486 A CA 1.189 53.232 52.037 0.009 0.000 0.656 486 A CB -0.674 18.260 19.000 -0.110 0.000 0.800 486 A HN 0.947 nan 8.150 nan 0.000 0.453 487 H N -2.342 116.713 119.070 -0.024 0.000 2.421 487 H HA -0.211 3.811 4.556 -0.889 0.000 0.298 487 H C 1.879 177.032 175.328 -0.292 0.000 1.087 487 H CA 1.292 57.149 56.048 -0.319 0.000 1.330 487 H CB -0.073 29.256 29.762 -0.722 0.000 1.388 487 H HN 0.811 nan 8.280 nan 0.000 0.526 488 W N 0.461 121.833 121.300 0.119 0.000 2.379 488 W HA -0.150 3.975 4.660 -0.891 0.000 0.307 488 W C 2.602 179.135 176.519 0.024 0.000 1.200 488 W CA 0.888 58.264 57.345 0.052 0.000 1.297 488 W CB -0.457 29.037 29.460 0.055 0.000 1.140 488 W HN -0.019 nan 8.180 nan 0.000 0.507 489 T N 0.387 115.074 114.554 0.221 0.000 2.777 489 T HA -0.187 3.629 4.350 -0.889 0.000 0.266 489 T C 1.346 175.959 174.700 -0.145 0.000 1.040 489 T CA 1.643 63.769 62.100 0.043 0.000 1.141 489 T CB -0.324 68.558 68.868 0.025 0.000 0.868 489 T HN 0.230 nan 8.240 nan 0.000 0.444 490 E N 1.029 121.184 120.200 -0.075 0.000 2.150 490 E HA -0.039 3.778 4.350 -0.889 0.000 0.193 490 E C 2.568 179.107 176.600 -0.101 0.000 0.985 490 E CA 0.817 57.150 56.400 -0.112 0.000 0.814 490 E CB -0.207 29.466 29.700 -0.045 0.000 0.752 490 E HN 0.469 nan 8.360 nan 0.000 0.466 491 A N 1.862 124.654 122.820 -0.048 0.000 1.908 491 A HA -0.221 3.566 4.320 -0.889 0.000 0.218 491 A C 1.986 179.582 177.584 0.021 0.000 1.181 491 A CA 1.376 53.409 52.037 -0.007 0.000 0.627 491 A CB -0.203 18.846 19.000 0.083 0.000 0.818 491 A HN -0.024 nan 8.150 nan 0.000 0.445 492 K N -0.643 119.774 120.400 0.028 0.000 2.148 492 K HA 0.032 3.819 4.320 -0.889 0.000 0.204 492 K C 1.912 178.530 176.600 0.029 0.000 1.050 492 K CA 1.278 57.616 56.287 0.086 0.000 0.942 492 K CB -0.508 32.118 32.500 0.211 0.000 0.724 492 K HN 0.619 nan 8.250 nan 0.000 0.446 493 M N 0.373 119.823 119.600 -0.249 0.000 2.213 493 M HA -0.126 3.821 4.480 -0.889 0.000 0.263 493 M C 2.056 178.390 176.300 0.057 0.000 1.062 493 M CA 1.358 56.468 55.300 -0.318 0.000 1.105 493 M CB -0.272 31.984 32.600 -0.574 0.000 1.385 493 M HN 0.011 nan 8.290 nan 0.000 0.417 494 L N -0.523 120.753 121.223 0.089 0.000 2.049 494 L HA -0.156 3.651 4.340 -0.889 0.000 0.203 494 L C 2.332 179.255 176.870 0.087 0.000 1.074 494 L CA 0.978 55.890 54.840 0.120 0.000 0.749 494 L CB -0.665 41.397 42.059 0.006 0.000 0.907 494 L HN 0.268 nan 8.230 nan 0.000 0.439 495 L N -0.081 121.184 121.223 0.070 0.000 2.042 495 L HA -0.266 3.541 4.340 -0.889 0.000 0.210 495 L C 2.126 179.056 176.870 0.102 0.000 1.076 495 L CA 1.208 56.100 54.840 0.087 0.000 0.749 495 L CB -0.551 41.571 42.059 0.105 0.000 0.893 495 L HN 0.306 nan 8.230 nan 0.000 0.432 496 D N -0.371 120.101 120.400 0.120 0.000 2.309 496 D HA -0.134 3.972 4.640 -0.889 0.000 0.212 496 D C 1.431 177.793 176.300 0.104 0.000 0.968 496 D CA 0.896 54.968 54.000 0.120 0.000 0.882 496 D CB -0.135 40.765 40.800 0.167 0.000 0.918 496 D HN 0.331 nan 8.370 nan 0.000 0.503 497 N N -0.114 118.655 118.700 0.116 0.000 2.203 497 N HA 0.121 4.327 4.740 -0.889 0.000 0.207 497 N C -0.060 175.493 175.510 0.073 0.000 1.130 497 N CA -0.064 53.055 53.050 0.116 0.000 0.861 497 N CB 1.495 40.105 38.487 0.205 0.000 1.005 497 N HN 0.192 nan 8.380 nan 0.000 0.507 498 I N 1.197 121.798 120.570 0.052 0.000 2.325 498 I HA 0.184 3.821 4.170 -0.889 0.000 0.291 498 I C 0.637 176.787 176.117 0.055 0.000 1.019 498 I CA -0.651 60.657 61.300 0.013 0.000 1.302 498 I CB 0.192 38.174 38.000 -0.029 0.000 1.401 498 I HN 0.009 nan 8.210 nan 0.000 0.485 499 Y N 3.314 123.638 120.300 0.041 0.000 2.496 499 Y HA 0.781 4.798 4.550 -0.889 0.000 0.325 499 Y C 0.332 176.288 175.900 0.094 0.000 1.271 499 Y CA -0.815 57.320 58.100 0.058 0.000 1.368 499 Y CB 1.501 39.982 38.460 0.036 0.000 1.415 499 Y HN 0.529 nan 8.280 nan 0.000 0.527 500 T N 1.153 115.757 114.554 0.082 0.000 2.942 500 T HA 0.420 4.237 4.350 -0.889 0.000 0.327 500 T C -2.431 172.302 174.700 0.055 0.000 1.360 500 T CA -0.532 61.624 62.100 0.094 0.000 1.055 500 T CB 1.561 70.495 68.868 0.109 0.000 1.261 500 T HN 0.499 nan 8.240 nan 0.000 0.485 501 P HA 0.005 nan 4.420 nan 0.000 0.228 501 P C 0.527 177.841 177.300 0.023 0.000 1.151 501 P CA 0.928 64.046 63.100 0.030 0.000 0.770 501 P CB 0.344 32.060 31.700 0.026 0.000 0.786 502 E N -0.734 119.481 120.200 0.025 0.000 2.385 502 E HA 0.211 4.027 4.350 -0.889 0.000 0.194 502 E C 1.427 178.037 176.600 0.017 0.000 1.013 502 E CA 0.730 57.140 56.400 0.017 0.000 0.866 502 E CB -0.655 29.052 29.700 0.012 0.000 0.832 502 E HN 0.234 nan 8.360 nan 0.000 0.500 503 G N 0.886 109.700 108.800 0.023 0.000 2.149 503 G HA2 -0.274 3.153 3.960 -0.889 0.000 0.235 503 G HA3 -0.274 3.153 3.960 -0.889 0.000 0.235 503 G C -0.019 174.894 174.900 0.022 0.000 1.018 503 G CA 0.068 45.181 45.100 0.021 0.000 0.728 503 G HN 0.218 nan 8.290 nan 0.000 0.508 504 I N 0.235 120.821 120.570 0.028 0.000 2.404 504 I HA 0.467 4.104 4.170 -0.889 0.000 0.293 504 I C 0.364 176.506 176.117 0.042 0.000 0.992 504 I CA -1.307 60.009 61.300 0.027 0.000 1.149 504 I CB 1.569 39.579 38.000 0.017 0.000 1.315 504 I HN -0.058 nan 8.210 nan 0.000 0.446 505 I N 8.313 128.908 120.570 0.041 0.000 2.379 505 I HA 0.193 3.830 4.170 -0.889 0.000 0.290 505 I C -2.077 174.078 176.117 0.063 0.000 1.063 505 I CA -1.380 59.954 61.300 0.057 0.000 1.351 505 I CB -0.074 37.956 38.000 0.049 0.000 1.410 505 I HN 0.280 nan 8.210 nan 0.000 0.505 506 P HA 0.119 nan 4.420 nan 0.000 0.268 506 P C -0.303 177.052 177.300 0.093 0.000 1.205 506 P CA -0.310 62.845 63.100 0.092 0.000 0.771 506 P CB 0.430 32.228 31.700 0.164 0.000 0.858 507 T N 0.216 114.819 114.554 0.082 0.000 2.952 507 T HA 0.521 4.338 4.350 -0.889 0.000 0.286 507 T C 0.312 175.082 174.700 0.117 0.000 1.024 507 T CA -1.015 61.136 62.100 0.085 0.000 1.029 507 T CB 0.454 69.356 68.868 0.056 0.000 1.094 507 T HN 0.099 nan 8.240 nan 0.000 0.515 508 L N 1.518 122.811 121.223 0.116 0.000 2.483 508 L HA 0.227 4.034 4.340 -0.889 0.000 0.275 508 L C 0.724 177.714 176.870 0.201 0.000 1.220 508 L CA -0.760 54.174 54.840 0.158 0.000 0.833 508 L CB 0.011 42.142 42.059 0.120 0.000 1.102 508 L HN 0.655 nan 8.230 nan 0.000 0.490 509 F N 1.648 121.657 119.950 0.098 0.000 2.629 509 F HA 0.020 4.012 4.527 -0.891 0.000 0.377 509 F C 1.394 177.230 175.800 0.061 0.000 1.101 509 F CA 0.196 58.263 58.000 0.112 0.000 1.301 509 F CB 0.625 39.738 39.000 0.190 0.000 1.062 509 F HN 0.586 nan 8.300 nan 0.000 0.583 510 G N 5.418 113.931 108.800 -0.479 0.000 2.681 510 G HA2 -0.281 3.145 3.960 -0.889 0.000 0.220 510 G HA3 -0.281 3.145 3.960 -0.889 0.000 0.220 510 G C -0.822 173.826 174.900 -0.420 0.000 1.210 510 G CA 1.003 45.848 45.100 -0.425 0.000 0.783 510 G HN 0.623 nan 8.290 nan 0.000 0.609 511 P HA 0.021 nan 4.420 nan 0.000 0.223 511 P C 1.216 178.371 177.300 -0.242 0.000 1.144 511 P CA 1.116 64.006 63.100 -0.350 0.000 0.783 511 P CB 0.074 31.581 31.700 -0.322 0.000 0.771 512 E N -1.582 118.494 120.200 -0.207 0.000 2.481 512 E HA 0.116 3.933 4.350 -0.889 0.000 0.198 512 E C 1.726 178.187 176.600 -0.232 0.000 1.027 512 E CA -0.146 56.130 56.400 -0.207 0.000 0.900 512 E CB 0.031 29.746 29.700 0.024 0.000 0.993 512 E HN 0.195 nan 8.360 nan 0.000 0.482 513 R N 1.331 121.731 120.500 -0.167 0.000 2.115 513 R HA -0.132 3.674 4.340 -0.889 0.000 0.230 513 R C 2.034 178.240 176.300 -0.157 0.000 1.111 513 R CA 1.457 57.485 56.100 -0.121 0.000 0.976 513 R CB -0.091 30.155 30.300 -0.089 0.000 0.870 513 R HN 0.271 nan 8.270 nan 0.000 0.445 514 E N 0.592 120.672 120.200 -0.201 0.000 2.478 514 E HA -0.112 3.705 4.350 -0.889 0.000 0.198 514 E C 0.986 177.433 176.600 -0.255 0.000 1.046 514 E CA 0.638 56.925 56.400 -0.188 0.000 0.870 514 E CB 0.153 29.753 29.700 -0.168 0.000 0.818 514 E HN 0.056 nan 8.360 nan 0.000 0.527 515 K N 0.504 120.655 120.400 -0.416 0.000 2.365 515 K HA 0.061 3.848 4.320 -0.889 0.000 0.197 515 K C 0.621 177.016 176.600 -0.341 0.000 1.042 515 K CA 0.596 56.480 56.287 -0.671 0.000 0.987 515 K CB 0.661 32.158 32.500 -1.671 0.000 0.779 515 K HN 0.108 nan 8.250 nan 0.000 0.484 516 T N 0.759 115.221 114.554 -0.153 0.000 2.933 516 T HA 0.158 3.974 4.350 -0.889 0.000 0.305 516 T C -0.301 174.403 174.700 0.007 0.000 1.092 516 T CA -0.663 61.439 62.100 0.004 0.000 1.008 516 T CB 1.520 70.456 68.868 0.113 0.000 1.102 516 T HN 0.032 nan 8.240 nan 0.000 0.469 517 Q N 2.258 122.078 119.800 0.033 0.000 2.220 517 Q HA 0.394 4.200 4.340 -0.889 0.000 0.205 517 Q C 0.602 176.622 176.000 0.034 0.000 0.865 517 Q CA -0.385 55.431 55.803 0.021 0.000 0.960 517 Q CB -0.028 28.718 28.738 0.014 0.000 1.097 517 Q HN 0.652 nan 8.270 nan 0.000 0.493 518 A N 1.542 124.405 122.820 0.072 0.000 2.498 518 A HA 0.364 4.151 4.320 -0.889 0.000 0.239 518 A C -0.087 177.504 177.584 0.011 0.000 1.068 518 A CA -0.369 51.707 52.037 0.065 0.000 0.766 518 A CB 0.031 19.162 19.000 0.219 0.000 1.003 518 A HN 0.331 nan 8.150 nan 0.000 0.497 519 I N 2.122 122.659 120.570 -0.056 0.000 2.395 519 I HA 0.104 3.741 4.170 -0.889 0.000 0.289 519 I C -0.079 176.005 176.117 -0.055 0.000 1.023 519 I CA -0.189 61.078 61.300 -0.055 0.000 1.350 519 I CB 0.727 38.682 38.000 -0.074 0.000 1.409 519 I HN 0.479 nan 8.210 nan 0.000 0.507 520 D N 6.136 126.527 120.400 -0.014 0.000 2.502 520 D HA 0.201 4.307 4.640 -0.889 0.000 0.249 520 D C 1.147 177.439 176.300 -0.013 0.000 1.188 520 D CA 1.324 55.329 54.000 0.008 0.000 0.890 520 D CB 0.768 41.579 40.800 0.019 0.000 1.140 520 D HN 0.938 nan 8.370 nan 0.000 0.505 521 G N 2.972 111.770 108.800 -0.004 0.000 2.184 521 G HA2 -0.289 3.138 3.960 -0.889 0.000 0.206 521 G HA3 -0.289 3.138 3.960 -0.889 0.000 0.206 521 G C 0.896 175.756 174.900 -0.067 0.000 0.995 521 G CA 0.361 45.455 45.100 -0.010 0.000 0.651 521 G HN 0.573 nan 8.290 nan 0.000 0.511 522 E N -0.246 119.839 120.200 -0.190 0.000 2.358 522 E HA 0.205 4.022 4.350 -0.889 0.000 0.195 522 E C 1.430 177.784 176.600 -0.410 0.000 1.010 522 E CA 0.592 56.784 56.400 -0.347 0.000 0.856 522 E CB -0.215 29.176 29.700 -0.515 0.000 0.795 522 E HN 0.435 nan 8.360 nan 0.000 0.504 523 F N 1.320 121.244 119.950 -0.042 0.000 2.693 523 F HA 0.283 4.277 4.527 -0.888 0.000 0.303 523 F C 0.888 176.708 175.800 0.033 0.000 1.097 523 F CA -0.667 57.296 58.000 -0.061 0.000 1.330 523 F CB 0.112 38.910 39.000 -0.337 0.000 1.067 523 F HN -0.146 nan 8.300 nan 0.000 0.565 524 R N 1.973 122.545 120.500 0.121 0.000 2.484 524 R HA 0.280 4.086 4.340 -0.889 0.000 0.293 524 R C -0.753 175.577 176.300 0.049 0.000 1.023 524 R CA 0.184 56.331 56.100 0.079 0.000 1.037 524 R CB 0.174 30.498 30.300 0.040 0.000 0.951 524 R HN 0.240 nan 8.270 nan 0.000 0.418 525 L N 3.051 124.288 121.223 0.022 0.000 2.334 525 L HA 0.683 4.490 4.340 -0.889 0.000 0.270 525 L C 0.535 177.400 176.870 -0.009 0.000 1.018 525 L CA -0.930 53.891 54.840 -0.032 0.000 0.811 525 L CB 1.649 43.644 42.059 -0.106 0.000 1.271 525 L HN 0.729 nan 8.230 nan 0.000 0.443 526 R N 0.634 121.121 120.500 -0.022 0.000 2.637 526 R HA 0.750 4.557 4.340 -0.889 0.000 0.291 526 R C 0.481 176.777 176.300 -0.007 0.000 0.963 526 R CA -0.047 56.048 56.100 -0.009 0.000 0.901 526 R CB 0.745 31.038 30.300 -0.012 0.000 1.160 526 R HN 1.000 nan 8.270 nan 0.000 0.457 527 G N 0.947 109.748 108.800 0.002 0.000 2.629 527 G HA2 -0.332 3.095 3.960 -0.889 0.000 0.313 527 G HA3 -0.332 3.095 3.960 -0.889 0.000 0.313 527 G C 0.924 175.829 174.900 0.007 0.000 1.217 527 G CA 0.623 45.725 45.100 0.004 0.000 0.994 527 G HN 0.747 nan 8.290 nan 0.000 0.549 528 E N 0.679 120.882 120.200 0.005 0.000 2.208 528 E HA -0.049 3.768 4.350 -0.889 0.000 0.193 528 E C 2.744 179.352 176.600 0.014 0.000 0.988 528 E CA 1.382 57.789 56.400 0.013 0.000 0.828 528 E CB -0.263 29.446 29.700 0.014 0.000 0.763 528 E HN 0.716 nan 8.360 nan 0.000 0.478 529 Q N 0.183 119.978 119.800 -0.007 0.000 2.119 529 Q HA -0.105 3.702 4.340 -0.889 0.000 0.201 529 Q C 2.285 178.288 176.000 0.004 0.000 0.972 529 Q CA 0.959 56.742 55.803 -0.033 0.000 0.847 529 Q CB -0.087 28.597 28.738 -0.090 0.000 0.903 529 Q HN 0.112 nan 8.270 nan 0.000 0.433 530 R N 1.133 121.650 120.500 0.027 0.000 2.075 530 R HA -0.140 3.667 4.340 -0.889 0.000 0.232 530 R C 2.145 178.523 176.300 0.129 0.000 1.126 530 R CA 1.414 57.575 56.100 0.102 0.000 0.963 530 R CB 0.047 30.391 30.300 0.073 0.000 0.858 530 R HN 0.004 nan 8.270 nan 0.000 0.435 531 K N -0.651 119.787 120.400 0.063 0.000 2.057 531 K HA -0.091 3.696 4.320 -0.889 0.000 0.206 531 K C 1.740 178.362 176.600 0.038 0.000 1.050 531 K CA 1.914 58.221 56.287 0.033 0.000 0.935 531 K CB 0.037 32.545 32.500 0.014 0.000 0.715 531 K HN 0.188 nan 8.250 nan 0.000 0.439 532 T N 1.055 115.651 114.554 0.070 0.000 2.746 532 T HA -0.161 3.656 4.350 -0.889 0.000 0.267 532 T C 1.375 176.157 174.700 0.137 0.000 1.039 532 T CA 1.241 63.404 62.100 0.105 0.000 1.142 532 T CB -0.413 68.518 68.868 0.104 0.000 0.866 532 T HN 0.230 nan 8.240 nan 0.000 0.444 533 F N 2.388 122.311 119.950 -0.045 0.000 2.063 533 F HA -0.207 3.787 4.527 -0.889 0.000 0.298 533 F C 2.230 178.009 175.800 -0.036 0.000 1.109 533 F CA 0.951 58.916 58.000 -0.058 0.000 1.212 533 F CB -0.960 38.006 39.000 -0.057 0.000 0.973 533 F HN -0.039 nan 8.300 nan 0.000 0.480 534 V N 0.116 119.932 119.914 -0.164 0.000 2.358 534 V HA -0.276 3.310 4.120 -0.889 0.000 0.246 534 V C 2.390 178.358 176.094 -0.210 0.000 1.047 534 V CA 2.137 64.264 62.300 -0.289 0.000 1.035 534 V CB -0.786 30.938 31.823 -0.165 0.000 0.658 534 V HN 0.405 nan 8.190 nan 0.000 0.452 535 E N 0.037 120.151 120.200 -0.144 0.000 2.110 535 E HA -0.189 3.627 4.350 -0.889 0.000 0.193 535 E C 2.188 178.717 176.600 -0.117 0.000 0.988 535 E CA 1.054 57.317 56.400 -0.228 0.000 0.804 535 E CB -0.112 29.373 29.700 -0.358 0.000 0.745 535 E HN 0.559 nan 8.360 nan 0.000 0.458 536 L N -0.000 121.278 121.223 0.093 0.000 2.141 536 L HA -0.174 3.632 4.340 -0.889 0.000 0.209 536 L C 2.532 179.434 176.870 0.054 0.000 1.094 536 L CA 0.954 55.946 54.840 0.254 0.000 0.763 536 L CB -0.202 41.975 42.059 0.196 0.000 0.908 536 L HN 0.289 nan 8.230 nan 0.000 0.437 537 M N -1.701 117.837 119.600 -0.104 0.000 2.160 537 M HA -0.104 3.843 4.480 -0.889 0.000 0.264 537 M C 2.448 178.691 176.300 -0.095 0.000 1.073 537 M CA 1.290 56.499 55.300 -0.151 0.000 1.142 537 M CB -0.242 32.173 32.600 -0.307 0.000 1.358 537 M HN 0.095 nan 8.290 nan 0.000 0.422 538 R N 0.063 120.498 120.500 -0.108 0.000 2.056 538 R HA -0.036 3.770 4.340 -0.889 0.000 0.227 538 R C 2.288 178.576 176.300 -0.020 0.000 1.149 538 R CA 1.512 57.565 56.100 -0.079 0.000 0.937 538 R CB -0.479 29.757 30.300 -0.107 0.000 0.835 538 R HN 0.309 nan 8.270 nan 0.000 0.430 539 R N -0.577 119.908 120.500 -0.026 0.000 2.100 539 R HA -0.027 3.780 4.340 -0.889 0.000 0.220 539 R C 2.038 178.494 176.300 0.259 0.000 1.091 539 R CA 1.299 57.431 56.100 0.052 0.000 0.986 539 R CB -0.253 29.976 30.300 -0.118 0.000 0.888 539 R HN 0.301 nan 8.270 nan 0.000 0.444 540 G N -0.395 108.627 108.800 0.370 0.000 2.623 540 G HA2 -0.169 3.258 3.960 -0.889 0.000 0.214 540 G HA3 -0.169 3.258 3.960 -0.889 0.000 0.214 540 G C 0.061 175.042 174.900 0.135 0.000 1.138 540 G CA 0.504 45.865 45.100 0.435 0.000 0.794 540 G HN 0.487 nan 8.290 nan 0.000 0.535 541 D N -0.948 119.500 120.400 0.079 0.000 2.772 541 D HA -0.153 3.954 4.640 -0.889 0.000 0.233 541 D C 0.256 176.546 176.300 -0.016 0.000 1.143 541 D CA 0.352 54.369 54.000 0.028 0.000 0.700 541 D CB -1.450 39.389 40.800 0.064 0.000 1.076 541 D HN 0.292 nan 8.370 nan 0.000 0.430 542 L N -0.437 120.750 121.223 -0.061 0.000 2.357 542 L HA 0.524 4.330 4.340 -0.889 0.000 0.273 542 L C -1.525 175.316 176.870 -0.048 0.000 1.080 542 L CA -1.979 52.816 54.840 -0.074 0.000 0.803 542 L CB 0.669 42.656 42.059 -0.119 0.000 1.174 542 L HN -0.116 nan 8.230 nan 0.000 0.443 543 P HA -0.034 nan 4.420 nan 0.000 0.267 543 P C 0.905 178.225 177.300 0.034 0.000 1.201 543 P CA -0.250 62.855 63.100 0.008 0.000 0.775 543 P CB 0.598 32.331 31.700 0.055 0.000 0.854 544 V N 0.877 120.809 119.914 0.030 0.000 2.287 544 V HA -0.239 3.348 4.120 -0.889 0.000 0.248 544 V C 1.899 178.111 176.094 0.196 0.000 1.053 544 V CA 1.980 64.329 62.300 0.082 0.000 1.027 544 V CB -1.444 30.399 31.823 0.034 0.000 0.646 544 V HN 0.721 nan 8.190 nan 0.000 0.447 545 W N 0.387 121.676 121.300 -0.018 0.000 2.335 545 W HA -0.235 3.893 4.660 -0.887 0.000 0.311 545 W C 2.222 178.722 176.519 -0.033 0.000 1.213 545 W CA 1.987 59.307 57.345 -0.043 0.000 1.274 545 W CB -0.404 29.018 29.460 -0.062 0.000 1.148 545 W HN 0.207 nan 8.180 nan 0.000 0.498 546 L N 0.762 122.058 121.223 0.122 0.000 2.046 546 L HA -0.174 3.633 4.340 -0.889 0.000 0.208 546 L C 2.482 179.143 176.870 -0.348 0.000 1.077 546 L CA 2.623 57.364 54.840 -0.164 0.000 0.747 546 L CB -1.286 40.850 42.059 0.128 0.000 0.896 546 L HN -0.074 nan 8.230 nan 0.000 0.432 547 S N -1.523 114.111 115.700 -0.110 0.000 2.383 547 S HA -0.250 3.687 4.470 -0.889 0.000 0.229 547 S C 1.855 176.460 174.600 0.008 0.000 1.030 547 S CA 1.561 59.746 58.200 -0.026 0.000 1.002 547 S CB -0.659 62.578 63.200 0.060 0.000 0.829 547 S HN 0.630 nan 8.310 nan 0.000 0.467 548 Y N 2.455 122.675 120.300 -0.134 0.000 2.200 548 Y HA -0.113 3.904 4.550 -0.888 0.000 0.290 548 Y C 2.139 177.634 175.900 -0.675 0.000 1.137 548 Y CA 1.436 59.245 58.100 -0.485 0.000 1.163 548 Y CB -0.120 37.998 38.460 -0.571 0.000 0.988 548 Y HN -0.014 nan 8.280 nan 0.000 0.518 549 K N -0.228 119.627 120.400 -0.908 0.000 2.026 549 K HA -0.125 3.662 4.320 -0.889 0.000 0.208 549 K C 2.141 177.805 176.600 -1.559 0.000 1.048 549 K CA 1.560 57.024 56.287 -1.372 0.000 0.929 549 K CB -0.920 30.363 32.500 -2.028 0.000 0.713 549 K HN 0.302 nan 8.250 nan 0.000 0.439 550 V N 1.537 120.600 119.914 -1.418 0.000 2.295 550 V HA -0.227 3.360 4.120 -0.889 0.000 0.246 550 V C 2.522 178.239 176.094 -0.628 0.000 1.049 550 V CA 1.995 63.600 62.300 -1.158 0.000 1.024 550 V CB -0.856 30.372 31.823 -0.993 0.000 0.648 550 V HN 0.289 nan 8.190 nan 0.000 0.447 551 A N 0.884 123.413 122.820 -0.485 0.000 1.902 551 A HA -0.188 3.599 4.320 -0.889 0.000 0.217 551 A C 2.474 179.829 177.584 -0.382 0.000 1.181 551 A CA 2.174 54.029 52.037 -0.304 0.000 0.623 551 A CB -0.770 18.130 19.000 -0.168 0.000 0.818 551 A HN 0.687 nan 8.150 nan 0.000 0.443 552 S N -0.424 114.909 115.700 -0.611 0.000 2.515 552 S HA 0.273 4.210 4.470 -0.889 0.000 0.231 552 S C 1.608 176.007 174.600 -0.336 0.000 0.987 552 S CA 0.848 58.715 58.200 -0.555 0.000 0.936 552 S CB -0.273 62.409 63.200 -0.864 0.000 0.766 552 S HN 0.822 nan 8.310 nan 0.000 0.528 553 A N 0.805 123.437 122.820 -0.314 0.000 2.251 553 A HA 0.574 4.361 4.320 -0.889 0.000 0.209 553 A C 1.754 179.307 177.584 -0.051 0.000 1.187 553 A CA 0.422 52.394 52.037 -0.108 0.000 0.823 553 A CB -1.077 17.940 19.000 0.029 0.000 0.846 553 A HN 1.466 nan 8.150 nan 0.000 0.486 554 G N -0.750 107.993 108.800 -0.095 0.000 2.143 554 G HA2 -0.226 3.201 3.960 -0.889 0.000 0.249 554 G HA3 -0.226 3.201 3.960 -0.889 0.000 0.249 554 G C 0.094 174.994 174.900 -0.001 0.000 0.981 554 G CA 0.257 45.332 45.100 -0.041 0.000 0.665 554 G HN 0.481 nan 8.290 nan 0.000 0.528 555 I N 1.813 122.378 120.570 -0.008 0.000 2.474 555 I HA 0.298 3.935 4.170 -0.889 0.000 0.287 555 I C 1.068 177.225 176.117 0.067 0.000 1.048 555 I CA -0.289 61.042 61.300 0.052 0.000 1.383 555 I CB 1.245 39.283 38.000 0.062 0.000 1.412 555 I HN 0.093 nan 8.210 nan 0.000 0.531 556 S N 4.065 119.828 115.700 0.106 0.000 2.614 556 S HA 0.031 3.967 4.470 -0.889 0.000 0.265 556 S C 0.728 175.445 174.600 0.194 0.000 1.303 556 S CA -0.447 57.834 58.200 0.135 0.000 1.000 556 S CB 0.681 63.950 63.200 0.116 0.000 0.935 556 S HN 0.598 nan 8.310 nan 0.000 0.551 557 Y N 2.047 122.416 120.300 0.115 0.000 2.128 557 Y HA -0.134 3.883 4.550 -0.889 0.000 0.284 557 Y C 1.890 177.881 175.900 0.152 0.000 1.154 557 Y CA 1.745 59.943 58.100 0.163 0.000 1.149 557 Y CB -0.010 38.528 38.460 0.130 0.000 0.976 557 Y HN 0.469 nan 8.280 nan 0.000 0.505 558 K N 0.191 120.615 120.400 0.039 0.000 2.432 558 K HA -0.076 3.711 4.320 -0.889 0.000 0.196 558 K C -0.014 176.536 176.600 -0.084 0.000 1.038 558 K CA 0.614 56.849 56.287 -0.087 0.000 0.986 558 K CB -0.383 32.144 32.500 0.044 0.000 0.782 558 K HN 0.299 nan 8.250 nan 0.000 0.485 559 D N 1.535 121.949 120.400 0.025 0.000 2.352 559 D HA 0.028 4.135 4.640 -0.889 0.000 0.245 559 D C 0.425 176.816 176.300 0.151 0.000 1.224 559 D CA -0.006 54.047 54.000 0.088 0.000 0.879 559 D CB 0.582 41.469 40.800 0.145 0.000 1.057 559 D HN -0.184 nan 8.370 nan 0.000 0.491 560 R N 3.115 123.629 120.500 0.023 0.000 2.468 560 R HA 0.062 3.869 4.340 -0.889 0.000 0.280 560 R C 1.329 177.597 176.300 -0.054 0.000 0.963 560 R CA -0.164 55.859 56.100 -0.128 0.000 1.083 560 R CB 0.023 30.162 30.300 -0.269 0.000 1.200 560 R HN 0.607 nan 8.270 nan 0.000 0.541 561 E N 1.188 121.473 120.200 0.141 0.000 2.130 561 E HA -0.181 3.636 4.350 -0.889 0.000 0.196 561 E C 1.317 178.038 176.600 0.201 0.000 0.998 561 E CA 1.300 57.828 56.400 0.214 0.000 0.806 561 E CB 0.011 29.817 29.700 0.177 0.000 0.738 561 E HN 0.467 nan 8.360 nan 0.000 0.459 562 W N -0.373 121.017 121.300 0.150 0.000 2.468 562 W HA -0.126 4.000 4.660 -0.890 0.000 0.262 562 W C 1.344 177.890 176.519 0.044 0.000 1.241 562 W CA 0.326 57.742 57.345 0.118 0.000 1.232 562 W CB -1.172 28.454 29.460 0.276 0.000 1.124 562 W HN 0.081 nan 8.180 nan 0.000 0.597 563 C N 0.438 119.216 119.300 -0.869 0.000 2.472 563 C HA -0.029 3.897 4.460 -0.889 0.000 0.278 563 C C 1.827 176.249 174.990 -0.947 0.000 1.447 563 C CA 0.594 58.906 59.018 -1.176 0.000 1.773 563 C CB -1.916 24.827 27.740 -1.661 0.000 1.793 563 C HN 0.276 nan 8.230 nan 0.000 0.544 564 F N -0.579 119.277 119.950 -0.155 0.000 2.817 564 F HA 0.121 4.115 4.527 -0.888 0.000 0.333 564 F C 1.920 177.689 175.800 -0.052 0.000 1.085 564 F CA 0.404 58.343 58.000 -0.101 0.000 1.170 564 F CB -0.445 38.487 39.000 -0.113 0.000 1.066 564 F HN 0.094 nan 8.300 nan 0.000 0.564 565 T N -2.033 112.583 114.554 0.103 0.000 3.176 565 T HA 0.435 4.252 4.350 -0.889 0.000 0.263 565 T C 0.961 175.667 174.700 0.009 0.000 1.021 565 T CA -0.063 62.077 62.100 0.066 0.000 0.905 565 T CB -0.271 68.642 68.868 0.076 0.000 1.057 565 T HN 0.093 nan 8.240 nan 0.000 0.558 566 G N 1.765 110.564 108.800 -0.001 0.000 2.634 566 G HA2 0.453 3.880 3.960 -0.889 0.000 0.255 566 G HA3 0.453 3.880 3.960 -0.889 0.000 0.255 566 G C -0.029 174.857 174.900 -0.023 0.000 1.205 566 G CA -0.872 44.209 45.100 -0.032 0.000 0.884 566 G HN 0.717 nan 8.290 nan 0.000 0.549 567 E N -0.092 120.089 120.200 -0.031 0.000 2.409 567 E HA 0.105 3.921 4.350 -0.889 0.000 0.257 567 E C 1.213 177.806 176.600 -0.012 0.000 1.150 567 E CA -0.703 55.686 56.400 -0.018 0.000 0.942 567 E CB 1.142 30.832 29.700 -0.017 0.000 0.979 567 E HN 0.459 nan 8.360 nan 0.000 0.447 568 R N 1.126 121.620 120.500 -0.010 0.000 2.105 568 R HA -0.165 3.642 4.340 -0.889 0.000 0.239 568 R C 1.076 177.366 176.300 -0.017 0.000 1.135 568 R CA 1.625 57.718 56.100 -0.012 0.000 0.967 568 R CB -0.280 30.014 30.300 -0.011 0.000 0.861 568 R HN 0.576 nan 8.270 nan 0.000 0.442 569 N N 0.955 119.647 118.700 -0.012 0.000 2.519 569 N HA -0.112 4.095 4.740 -0.889 0.000 0.186 569 N C 0.569 176.065 175.510 -0.023 0.000 1.062 569 N CA 0.855 53.896 53.050 -0.014 0.000 0.910 569 N CB -0.271 38.215 38.487 -0.002 0.000 0.958 569 N HN 0.226 nan 8.380 nan 0.000 0.445 570 N N 0.365 119.053 118.700 -0.020 0.000 2.336 570 N HA -0.033 4.174 4.740 -0.889 0.000 0.189 570 N C 0.057 175.529 175.510 -0.063 0.000 1.113 570 N CA 0.018 53.053 53.050 -0.027 0.000 0.858 570 N CB -0.029 38.465 38.487 0.012 0.000 0.970 570 N HN 0.250 nan 8.380 nan 0.000 0.471 571 Q N 1.348 121.113 119.800 -0.059 0.000 2.263 571 Q HA 0.011 3.817 4.340 -0.889 0.000 0.289 571 Q C -0.394 175.535 176.000 -0.118 0.000 1.061 571 Q CA 0.335 56.098 55.803 -0.066 0.000 0.927 571 Q CB 0.222 28.932 28.738 -0.046 0.000 1.154 571 Q HN 0.079 nan 8.270 nan 0.000 0.378 572 I N 5.954 126.454 120.570 -0.118 0.000 2.395 572 I HA 0.204 3.841 4.170 -0.889 0.000 0.289 572 I C 0.050 176.113 176.117 -0.090 0.000 1.023 572 I CA -0.226 60.975 61.300 -0.165 0.000 1.350 572 I CB 0.121 38.061 38.000 -0.100 0.000 1.409 572 I HN 0.662 nan 8.210 nan 0.000 0.507 573 L N 5.581 126.749 121.223 -0.091 0.000 2.334 573 L HA 0.566 4.373 4.340 -0.889 0.000 0.273 573 L C 0.036 176.904 176.870 -0.004 0.000 1.013 573 L CA -0.552 54.266 54.840 -0.038 0.000 0.816 573 L CB 1.860 43.898 42.059 -0.034 0.000 1.278 573 L HN 0.565 nan 8.230 nan 0.000 0.431 574 E N 1.934 122.138 120.200 0.007 0.000 2.265 574 E HA 0.220 4.036 4.350 -0.889 0.000 0.262 574 E C -1.059 175.549 176.600 0.014 0.000 0.889 574 E CA -0.381 56.033 56.400 0.022 0.000 0.789 574 E CB 1.009 30.729 29.700 0.033 0.000 1.221 574 E HN 0.649 nan 8.360 nan 0.000 0.414 575 E N 2.242 122.452 120.200 0.015 0.000 2.416 575 E HA -0.378 3.438 4.350 -0.889 0.000 0.249 575 E C 0.261 176.864 176.600 0.004 0.000 1.124 575 E CA 0.624 57.030 56.400 0.009 0.000 0.732 575 E CB -2.385 27.320 29.700 0.008 0.000 1.286 575 E HN 0.993 nan 8.360 nan 0.000 0.394 576 N N -1.369 117.333 118.700 0.003 0.000 2.863 576 N HA -0.280 3.926 4.740 -0.889 0.000 0.245 576 N C 0.147 175.652 175.510 -0.007 0.000 1.001 576 N CA 2.039 55.088 53.050 -0.003 0.000 0.901 576 N CB -1.618 36.868 38.487 -0.002 0.000 1.124 576 N HN 0.305 nan 8.380 nan 0.000 0.582 577 M N 0.491 120.087 119.600 -0.007 0.000 2.336 577 M HA 0.307 4.254 4.480 -0.889 0.000 0.342 577 M C -0.157 176.134 176.300 -0.016 0.000 1.128 577 M CA -0.474 54.820 55.300 -0.011 0.000 1.016 577 M CB 1.604 34.198 32.600 -0.009 0.000 1.665 577 M HN 0.313 nan 8.290 nan 0.000 0.445 578 E N 2.018 122.205 120.200 -0.022 0.000 2.299 578 E HA 0.151 3.968 4.350 -0.889 0.000 0.272 578 E C -0.783 175.801 176.600 -0.027 0.000 1.043 578 E CA -0.288 56.096 56.400 -0.027 0.000 0.895 578 E CB 0.837 30.519 29.700 -0.030 0.000 1.011 578 E HN 0.356 nan 8.360 nan 0.000 0.432 579 V N 4.016 123.917 119.914 -0.022 0.000 2.585 579 V HA -0.008 3.579 4.120 -0.889 0.000 0.296 579 V C 0.364 176.442 176.094 -0.025 0.000 1.035 579 V CA 0.614 62.905 62.300 -0.015 0.000 1.084 579 V CB 0.656 32.482 31.823 0.005 0.000 0.953 579 V HN 0.695 nan 8.190 nan 0.000 0.483 580 E N 4.469 124.641 120.200 -0.047 0.000 2.246 580 E HA 0.677 4.493 4.350 -0.889 0.000 0.266 580 E C -0.989 175.535 176.600 -0.126 0.000 0.880 580 E CA -0.571 55.775 56.400 -0.090 0.000 0.762 580 E CB 1.800 31.417 29.700 -0.138 0.000 1.180 580 E HN 0.716 nan 8.360 nan 0.000 0.416 581 I N -1.023 119.480 120.570 -0.112 0.000 3.145 581 I HA 0.623 4.260 4.170 -0.889 0.000 0.313 581 I C -0.958 175.041 176.117 -0.196 0.000 1.122 581 I CA -1.312 59.927 61.300 -0.101 0.000 0.987 581 I CB 1.372 39.407 38.000 0.058 0.000 1.236 581 I HN 0.426 nan 8.210 nan 0.000 0.453 582 W N 2.004 123.293 121.300 -0.018 0.000 2.272 582 W HA 0.480 4.606 4.660 -0.889 0.000 0.318 582 W C 0.854 177.319 176.519 -0.090 0.000 1.255 582 W CA -0.151 57.152 57.345 -0.068 0.000 1.200 582 W CB 1.268 30.696 29.460 -0.054 0.000 1.170 582 W HN 0.612 nan 8.180 nan 0.000 0.549 583 T N -0.567 114.014 114.554 0.044 0.000 2.788 583 T HA 0.167 3.983 4.350 -0.889 0.000 0.287 583 T C 1.284 175.992 174.700 0.013 0.000 1.007 583 T CA -0.564 61.491 62.100 -0.075 0.000 1.005 583 T CB 1.203 69.896 68.868 -0.292 0.000 1.012 583 T HN 0.617 nan 8.240 nan 0.000 0.530 584 R N 0.134 120.618 120.500 -0.027 0.000 2.127 584 R HA -0.134 3.673 4.340 -0.889 0.000 0.238 584 R C 1.617 177.894 176.300 -0.039 0.000 1.134 584 R CA 1.787 57.866 56.100 -0.035 0.000 0.975 584 R CB -0.232 30.036 30.300 -0.053 0.000 0.865 584 R HN 0.759 nan 8.270 nan 0.000 0.447 585 E N -1.459 118.716 120.200 -0.042 0.000 2.435 585 E HA 0.110 3.927 4.350 -0.889 0.000 0.195 585 E C 0.696 177.282 176.600 -0.025 0.000 1.029 585 E CA 0.767 57.144 56.400 -0.039 0.000 0.865 585 E CB 0.716 30.389 29.700 -0.045 0.000 0.833 585 E HN 0.555 nan 8.360 nan 0.000 0.510 586 G N 0.929 109.739 108.800 0.016 0.000 2.167 586 G HA2 -0.229 3.197 3.960 -0.889 0.000 0.194 586 G HA3 -0.229 3.197 3.960 -0.889 0.000 0.194 586 G C -0.434 174.621 174.900 0.258 0.000 1.027 586 G CA -0.368 44.773 45.100 0.068 0.000 0.717 586 G HN 0.208 nan 8.290 nan 0.000 0.501 587 E N -0.243 120.066 120.200 0.181 0.000 2.204 587 E HA 0.501 4.318 4.350 -0.889 0.000 0.276 587 E C -0.104 176.482 176.600 -0.022 0.000 0.974 587 E CA -0.977 55.476 56.400 0.089 0.000 0.815 587 E CB 1.496 31.149 29.700 -0.077 0.000 1.119 587 E HN 0.077 nan 8.360 nan 0.000 0.393 588 K N 2.957 123.214 120.400 -0.239 0.000 2.285 588 K HA 0.173 3.959 4.320 -0.889 0.000 0.286 588 K C -0.968 175.424 176.600 -0.347 0.000 1.072 588 K CA 0.056 56.014 56.287 -0.548 0.000 0.913 588 K CB 0.371 32.385 32.500 -0.809 0.000 1.067 588 K HN 0.259 nan 8.250 nan 0.000 0.479 589 K N 3.085 123.296 120.400 -0.315 0.000 2.435 589 K HA 0.362 4.149 4.320 -0.889 0.000 0.251 589 K C -0.807 175.775 176.600 -0.030 0.000 0.954 589 K CA -1.198 54.964 56.287 -0.208 0.000 0.820 589 K CB 1.515 33.757 32.500 -0.429 0.000 1.292 589 K HN 0.296 nan 8.250 nan 0.000 0.436 590 K N 1.972 122.384 120.400 0.021 0.000 2.368 590 K HA 0.083 3.870 4.320 -0.889 0.000 0.282 590 K C -0.114 176.572 176.600 0.145 0.000 1.035 590 K CA -0.482 55.834 56.287 0.049 0.000 0.973 590 K CB 0.390 32.896 32.500 0.011 0.000 0.957 590 K HN 0.362 nan 8.250 nan 0.000 0.474 591 L N 4.195 125.455 121.223 0.062 0.000 2.530 591 L HA 0.038 3.845 4.340 -0.889 0.000 0.273 591 L C 0.197 177.033 176.870 -0.058 0.000 1.141 591 L CA 0.967 55.776 54.840 -0.050 0.000 0.905 591 L CB -0.255 41.770 42.059 -0.058 0.000 1.202 591 L HN 0.573 nan 8.230 nan 0.000 0.473 592 R N 6.480 126.920 120.500 -0.101 0.000 2.928 592 R HA 0.355 4.162 4.340 -0.889 0.000 0.248 592 R C -2.795 173.480 176.300 -0.041 0.000 1.796 592 R CA -1.251 54.824 56.100 -0.042 0.000 1.477 592 R CB 1.020 31.318 30.300 -0.002 0.000 1.484 592 R HN 0.411 nan 8.270 nan 0.000 0.623 593 P HA 0.058 nan 4.420 nan 0.000 0.275 593 P C -0.208 177.206 177.300 0.190 0.000 1.228 593 P CA -0.222 62.961 63.100 0.139 0.000 0.786 593 P CB 1.468 33.403 31.700 0.391 0.000 0.927 594 K N 2.235 122.767 120.400 0.220 0.000 2.097 594 K HA -0.056 3.730 4.320 -0.889 0.000 0.206 594 K C 0.096 176.490 176.600 -0.343 0.000 1.049 594 K CA 1.219 57.373 56.287 -0.221 0.000 0.933 594 K CB 0.125 32.223 32.500 -0.671 0.000 0.717 594 K HN 0.515 nan 8.250 nan 0.000 0.442 595 W N 1.175 122.698 121.300 0.370 0.000 2.587 595 W HA 0.347 4.474 4.660 -0.889 0.000 0.324 595 W C -0.842 175.942 176.519 0.442 0.000 1.040 595 W CA -0.875 56.674 57.345 0.340 0.000 1.222 595 W CB 0.793 30.328 29.460 0.125 0.000 1.381 595 W HN -0.100 nan 8.180 nan 0.000 0.483 596 L N 3.558 125.147 121.223 0.609 0.000 2.272 596 L HA 0.251 4.057 4.340 -0.889 0.000 0.289 596 L C -0.147 176.969 176.870 0.409 0.000 1.032 596 L CA 0.062 55.180 54.840 0.463 0.000 0.810 596 L CB 0.975 43.219 42.059 0.309 0.000 1.205 596 L HN 0.271 nan 8.230 nan 0.000 0.422 597 D N 2.815 123.413 120.400 0.329 0.000 2.505 597 D HA 0.288 4.395 4.640 -0.889 0.000 0.250 597 D C 0.603 176.734 176.300 -0.281 0.000 1.164 597 D CA -0.371 53.653 54.000 0.041 0.000 0.870 597 D CB 2.251 43.150 40.800 0.164 0.000 1.160 597 D HN 0.556 nan 8.370 nan 0.000 0.549 598 A N 4.263 126.801 122.820 -0.470 0.000 2.076 598 A HA -0.174 3.613 4.320 -0.889 0.000 0.220 598 A C 1.858 178.947 177.584 -0.825 0.000 1.160 598 A CA 1.082 52.496 52.037 -1.038 0.000 0.653 598 A CB -0.174 18.520 19.000 -0.510 0.000 0.801 598 A HN 0.617 nan 8.150 nan 0.000 0.455 599 R N -0.576 119.652 120.500 -0.452 0.000 2.280 599 R HA -0.025 3.782 4.340 -0.889 0.000 0.207 599 R C 1.506 177.647 176.300 -0.265 0.000 1.043 599 R CA 1.151 57.080 56.100 -0.285 0.000 1.006 599 R CB -0.210 29.994 30.300 -0.161 0.000 0.885 599 R HN 0.593 nan 8.270 nan 0.000 0.467 600 V N -2.602 117.087 119.914 -0.374 0.000 3.621 600 V HA 0.114 3.701 4.120 -0.889 0.000 0.285 600 V C 0.901 176.909 176.094 -0.144 0.000 1.346 600 V CA 0.237 62.340 62.300 -0.329 0.000 1.104 600 V CB -0.473 30.903 31.823 -0.745 0.000 0.913 600 V HN 0.381 nan 8.190 nan 0.000 0.432 601 Y N -2.063 118.174 120.300 -0.104 0.000 2.459 601 Y HA 0.784 4.802 4.550 -0.887 0.000 0.271 601 Y C 2.086 177.985 175.900 -0.002 0.000 1.063 601 Y CA 0.335 58.425 58.100 -0.017 0.000 1.216 601 Y CB -0.158 38.300 38.460 -0.002 0.000 1.335 601 Y HN 0.046 nan 8.280 nan 0.000 0.550 602 A N 1.239 123.961 122.820 -0.164 0.000 1.858 602 A HA -0.149 3.638 4.320 -0.889 0.000 0.216 602 A C 0.562 178.153 177.584 0.012 0.000 1.190 602 A CA 1.706 53.711 52.037 -0.053 0.000 0.617 602 A CB -0.859 18.038 19.000 -0.172 0.000 0.827 602 A HN 0.568 nan 8.150 nan 0.000 0.443 603 D N -1.655 118.738 120.400 -0.013 0.000 2.256 603 D HA 0.369 4.476 4.640 -0.889 0.000 0.250 603 D C -1.773 174.552 176.300 0.042 0.000 1.093 603 D CA -1.879 52.128 54.000 0.012 0.000 0.882 603 D CB 1.269 42.069 40.800 -0.000 0.000 1.185 603 D HN -0.079 nan 8.370 nan 0.000 0.437 604 P HA -0.207 nan 4.420 nan 0.000 0.216 604 P C 1.193 178.530 177.300 0.062 0.000 1.157 604 P CA 1.079 64.212 63.100 0.054 0.000 0.880 604 P CB 0.042 31.765 31.700 0.037 0.000 0.791 605 M N -0.748 118.882 119.600 0.051 0.000 2.175 605 M HA 0.013 3.960 4.480 -0.889 0.000 0.264 605 M C 1.903 178.248 176.300 0.074 0.000 1.063 605 M CA 1.456 56.791 55.300 0.058 0.000 1.119 605 M CB -1.406 31.221 32.600 0.046 0.000 1.377 605 M HN -0.156 nan 8.290 nan 0.000 0.415 606 A N -0.296 122.563 122.820 0.065 0.000 1.902 606 A HA -0.131 3.656 4.320 -0.889 0.000 0.217 606 A C 2.096 179.761 177.584 0.135 0.000 1.181 606 A CA 1.701 53.781 52.037 0.072 0.000 0.623 606 A CB -1.128 17.882 19.000 0.017 0.000 0.818 606 A HN 0.517 nan 8.150 nan 0.000 0.443 607 L N -0.083 121.227 121.223 0.145 0.000 2.083 607 L HA -0.115 3.691 4.340 -0.889 0.000 0.209 607 L C 2.226 179.219 176.870 0.206 0.000 1.083 607 L CA 2.437 57.408 54.840 0.218 0.000 0.752 607 L CB -0.596 41.576 42.059 0.188 0.000 0.899 607 L HN 0.437 nan 8.230 nan 0.000 0.433 608 K N -0.667 119.819 120.400 0.144 0.000 2.032 608 K HA -0.218 3.569 4.320 -0.889 0.000 0.209 608 K C 1.728 178.412 176.600 0.140 0.000 1.048 608 K CA 1.942 58.301 56.287 0.121 0.000 0.927 608 K CB -0.130 32.424 32.500 0.091 0.000 0.712 608 K HN 0.383 nan 8.250 nan 0.000 0.441 609 D N -0.212 120.284 120.400 0.159 0.000 2.144 609 D HA -0.150 3.956 4.640 -0.889 0.000 0.200 609 D C 1.604 178.058 176.300 0.256 0.000 0.978 609 D CA 0.793 54.901 54.000 0.179 0.000 0.833 609 D CB -0.221 40.675 40.800 0.159 0.000 0.961 609 D HN 0.162 nan 8.370 nan 0.000 0.470 610 F N 1.794 121.812 119.950 0.113 0.000 2.186 610 F HA -0.050 3.945 4.527 -0.888 0.000 0.299 610 F C 1.985 177.870 175.800 0.141 0.000 1.090 610 F CA 1.114 59.195 58.000 0.135 0.000 1.307 610 F CB 0.025 39.091 39.000 0.110 0.000 1.019 610 F HN -0.196 nan 8.300 nan 0.000 0.489 611 K N 0.125 120.566 120.400 0.068 0.000 2.063 611 K HA -0.243 3.544 4.320 -0.889 0.000 0.208 611 K C 2.145 178.732 176.600 -0.021 0.000 1.048 611 K CA 1.738 58.005 56.287 -0.034 0.000 0.928 611 K CB -0.382 32.149 32.500 0.051 0.000 0.713 611 K HN 0.359 nan 8.250 nan 0.000 0.442 612 E N 0.269 120.503 120.200 0.057 0.000 2.058 612 E HA -0.239 3.577 4.350 -0.889 0.000 0.194 612 E C 1.861 178.489 176.600 0.047 0.000 0.997 612 E CA 1.260 57.700 56.400 0.068 0.000 0.801 612 E CB -0.108 29.657 29.700 0.109 0.000 0.746 612 E HN 0.265 nan 8.360 nan 0.000 0.450 613 F N 0.925 120.827 119.950 -0.080 0.000 2.102 613 F HA -0.106 3.888 4.527 -0.888 0.000 0.298 613 F C 2.114 177.761 175.800 -0.253 0.000 1.105 613 F CA 1.652 59.581 58.000 -0.118 0.000 1.239 613 F CB -0.457 38.515 39.000 -0.047 0.000 0.991 613 F HN 0.072 nan 8.300 nan 0.000 0.474 614 A N -0.950 121.653 122.820 -0.361 0.000 1.972 614 A HA -0.126 3.661 4.320 -0.889 0.000 0.219 614 A C 2.188 179.659 177.584 -0.189 0.000 1.169 614 A CA 1.799 53.521 52.037 -0.525 0.000 0.635 614 A CB -1.042 17.506 19.000 -0.753 0.000 0.810 614 A HN 0.382 nan 8.150 nan 0.000 0.446 615 S N -1.374 114.267 115.700 -0.099 0.000 2.593 615 S HA 0.350 4.287 4.470 -0.889 0.000 0.217 615 S C 1.282 175.843 174.600 -0.065 0.000 0.966 615 S CA 0.674 58.879 58.200 0.008 0.000 0.914 615 S CB -0.098 63.135 63.200 0.055 0.000 0.776 615 S HN 1.584 nan 8.310 nan 0.000 0.523 616 G N 1.986 110.673 108.800 -0.189 0.000 2.176 616 G HA2 -0.282 3.145 3.960 -0.889 0.000 0.252 616 G HA3 -0.282 3.145 3.960 -0.889 0.000 0.252 616 G C 0.596 175.427 174.900 -0.115 0.000 1.024 616 G CA 0.117 45.090 45.100 -0.211 0.000 0.755 616 G HN 0.481 nan 8.290 nan 0.000 0.507 617 R N -0.266 120.189 120.500 -0.075 0.000 2.334 617 R HA 0.216 4.023 4.340 -0.889 0.000 0.216 617 R C 1.327 177.646 176.300 0.032 0.000 0.905 617 R CA 1.227 57.322 56.100 -0.009 0.000 1.064 617 R CB 0.189 30.497 30.300 0.015 0.000 1.046 617 R HN 0.727 nan 8.270 nan 0.000 0.508 618 K N 0.000 120.422 120.400 0.037 0.000 2.780 618 K HA 0.000 3.787 4.320 -0.889 0.000 0.191 618 K CA 0.000 56.371 56.287 0.140 0.000 0.838 618 K CB 0.000 32.623 32.500 0.205 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543