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 3ex4_1_A DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 223 M HA 0.000 nan 4.480 nan 0.000 0.227 223 M C 0.000 176.294 176.300 -0.009 0.000 1.140 223 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 223 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 224 E N 1.888 122.075 120.200 -0.021 0.000 2.415 224 E HA 0.468 4.814 4.350 -0.007 0.000 0.263 224 E C -1.054 175.526 176.600 -0.033 0.000 0.995 224 E CA 0.418 56.804 56.400 -0.024 0.000 0.915 224 E CB 0.615 30.284 29.700 -0.051 0.000 0.951 224 E HN 0.588 nan 8.360 nan 0.000 0.449 225 L N 3.454 124.672 121.223 -0.009 0.000 2.334 225 L HA 0.369 4.705 4.340 -0.007 0.000 0.275 225 L C 0.415 177.281 176.870 -0.007 0.000 1.036 225 L CA -1.017 53.823 54.840 0.001 0.000 0.807 225 L CB 1.658 43.738 42.059 0.035 0.000 1.231 225 L HN 0.666 nan 8.230 nan 0.000 0.438 226 S N 0.760 116.459 115.700 -0.001 0.000 2.580 226 S HA 0.107 4.573 4.470 -0.007 0.000 0.266 226 S C 1.054 175.723 174.600 0.115 0.000 1.354 226 S CA -0.194 58.025 58.200 0.031 0.000 1.008 226 S CB 0.246 63.496 63.200 0.083 0.000 0.898 226 S HN 0.468 nan 8.310 nan 0.000 0.555 227 F N 1.051 121.129 119.950 0.212 0.000 2.126 227 F HA -0.009 4.514 4.527 -0.006 0.000 0.299 227 F C 2.779 178.642 175.800 0.104 0.000 1.096 227 F CA 0.930 58.989 58.000 0.099 0.000 1.255 227 F CB -0.903 38.109 39.000 0.020 0.000 0.997 227 F HN 0.810 nan 8.300 nan 0.000 0.479 228 G N -0.392 108.592 108.800 0.306 0.000 2.422 228 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.218 228 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.218 228 G C 1.783 176.767 174.900 0.141 0.000 1.146 228 G CA 0.755 45.975 45.100 0.201 0.000 0.769 228 G HN 0.438 nan 8.290 nan 0.000 0.547 229 A N 0.686 123.582 122.820 0.127 0.000 1.929 229 A HA 0.112 4.428 4.320 -0.007 0.000 0.216 229 A C 2.407 180.044 177.584 0.088 0.000 1.176 229 A CA 1.278 53.368 52.037 0.087 0.000 0.628 229 A CB -0.295 18.744 19.000 0.064 0.000 0.816 229 A HN 0.330 nan 8.150 nan 0.000 0.444 230 R N -0.296 120.276 120.500 0.120 0.000 2.120 230 R HA -0.057 4.279 4.340 -0.007 0.000 0.234 230 R C 2.274 178.630 176.300 0.094 0.000 1.123 230 R CA 1.031 57.199 56.100 0.113 0.000 0.975 230 R CB -0.432 29.968 30.300 0.167 0.000 0.866 230 R HN 0.491 nan 8.270 nan 0.000 0.446 231 A N 1.184 124.067 122.820 0.106 0.000 2.076 231 A HA -0.170 4.146 4.320 -0.007 0.000 0.220 231 A C 1.421 179.037 177.584 0.054 0.000 1.160 231 A CA 1.298 53.382 52.037 0.078 0.000 0.653 231 A CB -0.148 18.903 19.000 0.085 0.000 0.801 231 A HN 0.341 nan 8.150 nan 0.000 0.455 232 E N -0.751 119.480 120.200 0.051 0.000 2.481 232 E HA 0.229 4.575 4.350 -0.007 0.000 0.198 232 E C -0.432 176.181 176.600 0.022 0.000 1.027 232 E CA -0.456 55.964 56.400 0.034 0.000 0.900 232 E CB 0.114 29.835 29.700 0.035 0.000 0.993 232 E HN 0.538 nan 8.360 nan 0.000 0.482 233 L N 2.014 123.250 121.223 0.023 0.000 2.485 233 L HA -0.006 4.331 4.340 -0.007 0.000 0.275 233 L C -1.337 175.531 176.870 -0.004 0.000 1.207 233 L CA -1.081 53.764 54.840 0.008 0.000 0.855 233 L CB 0.210 42.270 42.059 0.002 0.000 1.114 233 L HN -0.141 nan 8.230 nan 0.000 0.485 234 P HA -0.165 nan 4.420 nan 0.000 0.216 234 P C 0.805 178.092 177.300 -0.022 0.000 1.153 234 P CA 1.571 64.663 63.100 -0.014 0.000 0.858 234 P CB 0.136 31.828 31.700 -0.014 0.000 0.789 235 R N -1.644 118.836 120.500 -0.034 0.000 2.388 235 R HA 0.185 4.521 4.340 -0.007 0.000 0.247 235 R C 0.469 176.743 176.300 -0.044 0.000 0.931 235 R CA -0.603 55.469 56.100 -0.046 0.000 1.082 235 R CB -0.413 29.843 30.300 -0.073 0.000 1.135 235 R HN 0.189 nan 8.270 nan 0.000 0.525 236 I N 1.452 122.006 120.570 -0.025 0.000 2.692 236 I HA -0.113 4.053 4.170 -0.007 0.000 0.284 236 I C 0.617 176.753 176.117 0.032 0.000 1.159 236 I CA -0.015 61.286 61.300 0.003 0.000 1.423 236 I CB 0.185 38.194 38.000 0.015 0.000 1.380 236 I HN 0.124 nan 8.210 nan 0.000 0.580 237 H N 8.787 127.842 119.070 -0.024 0.000 2.652 237 H HA 0.195 4.747 4.556 -0.007 0.000 0.349 237 H C -1.946 173.384 175.328 0.003 0.000 1.099 237 H CA -1.563 54.484 56.048 -0.002 0.000 1.417 237 H CB 1.392 31.151 29.762 -0.005 0.000 1.457 237 H HN 0.436 nan 8.280 nan 0.000 0.568 238 P HA -0.158 nan 4.420 nan 0.000 0.218 238 P C 1.596 178.972 177.300 0.127 0.000 1.148 238 P CA 0.739 63.823 63.100 -0.026 0.000 0.822 238 P CB 0.370 32.006 31.700 -0.108 0.000 0.784 239 V N 0.003 120.132 119.914 0.359 0.000 2.379 239 V HA -0.189 3.927 4.120 -0.007 0.000 0.245 239 V C 2.473 178.628 176.094 0.102 0.000 1.044 239 V CA 2.023 64.449 62.300 0.210 0.000 1.036 239 V CB -1.677 30.249 31.823 0.171 0.000 0.664 239 V HN 0.091 nan 8.190 nan 0.000 0.453 240 A N -0.502 122.387 122.820 0.114 0.000 1.908 240 A HA -0.256 4.060 4.320 -0.007 0.000 0.218 240 A C 2.567 180.175 177.584 0.040 0.000 1.181 240 A CA 2.344 54.401 52.037 0.034 0.000 0.627 240 A CB -0.826 18.195 19.000 0.035 0.000 0.818 240 A HN 0.475 nan 8.150 nan 0.000 0.445 241 S N -0.590 115.147 115.700 0.062 0.000 2.356 241 S HA -0.212 4.254 4.470 -0.007 0.000 0.223 241 S C 2.133 176.756 174.600 0.039 0.000 1.032 241 S CA 1.944 60.172 58.200 0.047 0.000 1.005 241 S CB -0.328 62.895 63.200 0.038 0.000 0.867 241 S HN 0.620 nan 8.310 nan 0.000 0.449 242 K N 0.079 120.502 120.400 0.038 0.000 2.032 242 K HA -0.135 4.181 4.320 -0.007 0.000 0.209 242 K C 2.171 178.783 176.600 0.021 0.000 1.048 242 K CA 1.624 57.929 56.287 0.030 0.000 0.927 242 K CB -0.401 32.119 32.500 0.033 0.000 0.712 242 K HN 0.371 nan 8.250 nan 0.000 0.441 243 L N 1.547 122.777 121.223 0.011 0.000 1.994 243 L HA -0.148 4.188 4.340 -0.007 0.000 0.208 243 L C 2.042 178.888 176.870 -0.041 0.000 1.071 243 L CA 1.592 56.422 54.840 -0.017 0.000 0.745 243 L CB -0.495 41.538 42.059 -0.043 0.000 0.892 243 L HN 0.242 nan 8.230 nan 0.000 0.431 244 L N -0.835 120.370 121.223 -0.030 0.000 2.083 244 L HA -0.214 4.122 4.340 -0.007 0.000 0.209 244 L C 2.775 179.676 176.870 0.053 0.000 1.083 244 L CA 1.358 56.187 54.840 -0.017 0.000 0.752 244 L CB -0.488 41.607 42.059 0.060 0.000 0.899 244 L HN 0.253 nan 8.230 nan 0.000 0.433 245 R N 0.046 120.579 120.500 0.055 0.000 2.081 245 R HA -0.177 4.159 4.340 -0.007 0.000 0.235 245 R C 2.248 178.583 176.300 0.059 0.000 1.131 245 R CA 1.697 57.839 56.100 0.070 0.000 0.960 245 R CB -0.559 29.773 30.300 0.053 0.000 0.856 245 R HN 0.329 nan 8.270 nan 0.000 0.436 246 L N -1.784 119.458 121.223 0.031 0.000 2.217 246 L HA 0.050 4.386 4.340 -0.007 0.000 0.211 246 L C 2.090 178.964 176.870 0.007 0.000 1.107 246 L CA 1.453 56.307 54.840 0.023 0.000 0.783 246 L CB -0.549 41.526 42.059 0.027 0.000 0.919 246 L HN -0.004 nan 8.230 nan 0.000 0.442 247 M N -0.213 119.381 119.600 -0.011 0.000 2.080 247 M HA -0.218 4.258 4.480 -0.007 0.000 0.260 247 M C 2.519 178.880 176.300 0.101 0.000 1.068 247 M CA 2.209 57.493 55.300 -0.027 0.000 1.109 247 M CB -0.422 32.048 32.600 -0.218 0.000 1.342 247 M HN 0.433 nan 8.290 nan 0.000 0.405 248 Q N 0.771 120.705 119.800 0.224 0.000 2.046 248 Q HA -0.195 4.141 4.340 -0.007 0.000 0.200 248 Q C 1.959 178.044 176.000 0.143 0.000 0.975 248 Q CA 1.795 57.806 55.803 0.346 0.000 0.836 248 Q CB -0.087 28.849 28.738 0.331 0.000 0.896 248 Q HN 0.367 nan 8.270 nan 0.000 0.428 249 K N 0.006 120.448 120.400 0.071 0.000 2.057 249 K HA -0.175 4.141 4.320 -0.007 0.000 0.207 249 K C 1.374 177.946 176.600 -0.046 0.000 1.049 249 K CA 1.604 57.905 56.287 0.024 0.000 0.931 249 K CB 0.054 32.569 32.500 0.025 0.000 0.714 249 K HN 0.085 nan 8.250 nan 0.000 0.440 250 K N 0.361 120.703 120.400 -0.097 0.000 2.367 250 K HA 0.047 4.363 4.320 -0.007 0.000 0.194 250 K C -0.578 175.813 176.600 -0.349 0.000 1.027 250 K CA 0.193 56.388 56.287 -0.154 0.000 1.075 250 K CB 0.519 32.965 32.500 -0.090 0.000 0.845 250 K HN 0.189 nan 8.250 nan 0.000 0.529 251 E N 1.193 121.025 120.200 -0.612 0.000 2.252 251 E HA -0.198 4.148 4.350 -0.007 0.000 0.218 251 E C -0.673 175.215 176.600 -1.186 0.000 1.253 251 E CA 0.539 56.004 56.400 -1.559 0.000 0.705 251 E CB -1.421 27.518 29.700 -1.268 0.000 1.172 251 E HN 0.158 nan 8.360 nan 0.000 0.369 252 T N 0.714 114.906 114.554 -0.605 0.000 2.971 252 T HA 0.405 4.751 4.350 -0.007 0.000 0.304 252 T C -0.519 174.236 174.700 0.092 0.000 1.038 252 T CA -0.634 61.397 62.100 -0.114 0.000 1.007 252 T CB 0.830 69.643 68.868 -0.092 0.000 1.055 252 T HN 0.267 nan 8.240 nan 0.000 0.451 253 N N 4.572 123.409 118.700 0.228 0.000 2.497 253 N HA 0.200 4.936 4.740 -0.007 0.000 0.284 253 N C -0.730 174.833 175.510 0.088 0.000 1.459 253 N CA -0.498 52.613 53.050 0.103 0.000 0.899 253 N CB 0.241 38.807 38.487 0.133 0.000 1.316 253 N HN 0.405 nan 8.380 nan 0.000 0.500 254 L N 0.611 121.875 121.223 0.068 0.000 2.296 254 L HA 0.525 4.861 4.340 -0.007 0.000 0.286 254 L C -0.823 176.045 176.870 -0.002 0.000 1.023 254 L CA -0.864 54.004 54.840 0.047 0.000 0.812 254 L CB 1.320 43.412 42.059 0.056 0.000 1.223 254 L HN 0.278 nan 8.230 nan 0.000 0.421 255 C N 6.665 125.962 119.300 -0.004 0.000 2.264 255 C HA 0.563 5.019 4.460 -0.007 0.000 0.324 255 C C -0.100 174.853 174.990 -0.063 0.000 1.267 255 C CA -1.019 57.989 59.018 -0.016 0.000 1.618 255 C CB -0.116 27.649 27.740 0.042 0.000 2.278 255 C HN 0.864 nan 8.230 nan 0.000 0.499 256 L N 6.027 127.184 121.223 -0.111 0.000 2.360 256 L HA 0.363 4.699 4.340 -0.007 0.000 0.276 256 L C 0.533 177.324 176.870 -0.131 0.000 1.121 256 L CA 0.921 55.678 54.840 -0.138 0.000 0.845 256 L CB 1.251 43.202 42.059 -0.180 0.000 1.143 256 L HN 0.752 nan 8.230 nan 0.000 0.452 257 S N 4.639 120.263 115.700 -0.126 0.000 2.473 257 S HA 0.560 5.027 4.470 -0.007 0.000 0.312 257 S C 0.390 174.925 174.600 -0.109 0.000 1.087 257 S CA -0.414 57.708 58.200 -0.131 0.000 1.077 257 S CB -0.110 63.029 63.200 -0.103 0.000 1.065 257 S HN 0.857 nan 8.310 nan 0.000 0.510 258 A N 4.462 127.211 122.820 -0.118 0.000 3.063 258 A HA 0.250 4.566 4.320 -0.007 0.000 0.263 258 A C -0.033 177.520 177.584 -0.051 0.000 1.736 258 A CA -0.469 51.516 52.037 -0.086 0.000 1.408 258 A CB -0.301 18.644 19.000 -0.091 0.000 1.108 258 A HN 0.703 nan 8.150 nan 0.000 0.621 259 D N 1.749 122.133 120.400 -0.026 0.000 2.713 259 D HA 0.271 4.907 4.640 -0.007 0.000 0.229 259 D C 0.253 176.557 176.300 0.006 0.000 1.136 259 D CA 0.408 54.420 54.000 0.020 0.000 1.010 259 D CB 0.341 41.169 40.800 0.047 0.000 1.084 259 D HN 0.385 nan 8.370 nan 0.000 0.495 260 V N -1.784 118.129 119.914 -0.001 0.000 2.960 260 V HA 0.602 4.718 4.120 -0.007 0.000 0.315 260 V C 0.962 177.059 176.094 0.004 0.000 1.087 260 V CA -0.815 61.483 62.300 -0.003 0.000 0.982 260 V CB 2.031 33.847 31.823 -0.012 0.000 1.039 260 V HN 0.100 nan 8.190 nan 0.000 0.437 261 S N 1.715 117.418 115.700 0.005 0.000 2.524 261 S HA 0.356 4.822 4.470 -0.007 0.000 0.215 261 S C 0.083 174.694 174.600 0.018 0.000 0.986 261 S CA 0.065 58.274 58.200 0.014 0.000 0.911 261 S CB 0.048 63.255 63.200 0.012 0.000 0.805 261 S HN 0.804 nan 8.310 nan 0.000 0.501 262 L N 1.813 123.042 121.223 0.009 0.000 2.313 262 L HA 0.807 5.143 4.340 -0.007 0.000 0.283 262 L C 1.008 177.878 176.870 -0.000 0.000 1.013 262 L CA -0.302 54.542 54.840 0.007 0.000 0.816 262 L CB 1.179 43.239 42.059 0.002 0.000 1.236 262 L HN 0.092 nan 8.230 nan 0.000 0.419 263 A N 4.884 127.702 122.820 -0.003 0.000 1.908 263 A HA -0.204 4.112 4.320 -0.007 0.000 0.218 263 A C 2.222 179.793 177.584 -0.020 0.000 1.181 263 A CA 1.996 54.021 52.037 -0.020 0.000 0.627 263 A CB -0.485 18.492 19.000 -0.038 0.000 0.818 263 A HN 0.907 nan 8.150 nan 0.000 0.445 264 R N -0.268 120.223 120.500 -0.015 0.000 2.081 264 R HA -0.171 4.165 4.340 -0.007 0.000 0.235 264 R C 2.158 178.453 176.300 -0.009 0.000 1.131 264 R CA 1.839 57.932 56.100 -0.012 0.000 0.960 264 R CB -0.307 29.988 30.300 -0.009 0.000 0.856 264 R HN 0.699 nan 8.270 nan 0.000 0.436 265 E N 0.093 120.288 120.200 -0.009 0.000 2.072 265 E HA -0.200 4.146 4.350 -0.007 0.000 0.191 265 E C 1.958 178.549 176.600 -0.015 0.000 0.985 265 E CA 1.044 57.437 56.400 -0.011 0.000 0.801 265 E CB -0.075 29.619 29.700 -0.010 0.000 0.750 265 E HN 0.290 nan 8.360 nan 0.000 0.452 266 L N 1.019 122.232 121.223 -0.016 0.000 1.990 266 L HA -0.213 4.123 4.340 -0.007 0.000 0.213 266 L C 2.104 178.969 176.870 -0.009 0.000 1.072 266 L CA 1.766 56.593 54.840 -0.021 0.000 0.755 266 L CB -0.502 41.542 42.059 -0.024 0.000 0.889 266 L HN 0.225 nan 8.230 nan 0.000 0.432 267 L N -1.228 119.993 121.223 -0.002 0.000 2.093 267 L HA -0.181 4.155 4.340 -0.007 0.000 0.208 267 L C 2.642 179.529 176.870 0.028 0.000 1.085 267 L CA 1.174 56.026 54.840 0.019 0.000 0.755 267 L CB -0.561 41.503 42.059 0.008 0.000 0.904 267 L HN 0.400 nan 8.230 nan 0.000 0.435 268 Q N -0.093 119.714 119.800 0.011 0.000 2.119 268 Q HA -0.162 4.174 4.340 -0.007 0.000 0.201 268 Q C 2.382 178.380 176.000 -0.002 0.000 0.972 268 Q CA 1.211 57.019 55.803 0.009 0.000 0.847 268 Q CB -0.077 28.662 28.738 0.001 0.000 0.903 268 Q HN 0.503 nan 8.270 nan 0.000 0.433 269 L N 0.063 121.275 121.223 -0.018 0.000 2.017 269 L HA -0.182 4.154 4.340 -0.007 0.000 0.208 269 L C 2.528 179.361 176.870 -0.062 0.000 1.073 269 L CA 1.017 55.829 54.840 -0.045 0.000 0.745 269 L CB -0.601 41.424 42.059 -0.058 0.000 0.894 269 L HN 0.210 nan 8.230 nan 0.000 0.432 270 A N -0.279 122.523 122.820 -0.029 0.000 1.940 270 A HA -0.299 4.017 4.320 -0.007 0.000 0.219 270 A C 1.986 179.629 177.584 0.098 0.000 1.176 270 A CA 2.260 54.298 52.037 0.002 0.000 0.631 270 A CB -0.608 18.481 19.000 0.148 0.000 0.814 270 A HN 0.444 nan 8.150 nan 0.000 0.446 271 D N -0.428 120.039 120.400 0.112 0.000 2.103 271 D HA 0.024 4.660 4.640 -0.007 0.000 0.199 271 D C 2.103 178.370 176.300 -0.054 0.000 0.978 271 D CA 1.644 55.742 54.000 0.163 0.000 0.829 271 D CB -0.274 40.624 40.800 0.163 0.000 0.981 271 D HN 0.304 nan 8.370 nan 0.000 0.464 272 A N -0.398 122.389 122.820 -0.056 0.000 1.929 272 A HA -0.019 4.297 4.320 -0.007 0.000 0.216 272 A C 1.988 179.486 177.584 -0.145 0.000 1.176 272 A CA 0.907 52.890 52.037 -0.089 0.000 0.628 272 A CB -0.369 18.602 19.000 -0.048 0.000 0.816 272 A HN 0.303 nan 8.150 nan 0.000 0.444 273 L N -0.635 120.495 121.223 -0.155 0.000 2.554 273 L HA 0.213 4.549 4.340 -0.007 0.000 0.225 273 L C 2.466 179.203 176.870 -0.223 0.000 1.104 273 L CA 0.911 55.651 54.840 -0.167 0.000 0.866 273 L CB -0.727 41.241 42.059 -0.151 0.000 1.047 273 L HN 0.348 nan 8.230 nan 0.000 0.468 274 G N 1.207 109.844 108.800 -0.273 0.000 2.513 274 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.219 274 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.219 274 G C -0.647 174.221 174.900 -0.053 0.000 1.160 274 G CA 0.859 45.876 45.100 -0.139 0.000 0.767 274 G HN 0.303 nan 8.290 nan 0.000 0.571 275 P HA 0.046 nan 4.420 nan 0.000 0.222 275 P C 1.749 179.020 177.300 -0.048 0.000 1.147 275 P CA 1.156 64.221 63.100 -0.058 0.000 0.790 275 P CB 0.166 31.816 31.700 -0.083 0.000 0.780 276 S N -0.776 114.878 115.700 -0.077 0.000 2.548 276 S HA 0.151 4.617 4.470 -0.007 0.000 0.215 276 S C 1.019 175.583 174.600 -0.060 0.000 0.976 276 S CA -0.130 58.030 58.200 -0.067 0.000 0.908 276 S CB -0.497 62.666 63.200 -0.061 0.000 0.781 276 S HN 0.194 nan 8.310 nan 0.000 0.519 277 I N -1.633 118.896 120.570 -0.069 0.000 2.740 277 I HA 0.469 4.635 4.170 -0.007 0.000 0.303 277 I C 0.993 177.108 176.117 -0.003 0.000 1.044 277 I CA -1.239 60.016 61.300 -0.075 0.000 1.064 277 I CB 1.663 39.544 38.000 -0.199 0.000 1.249 277 I HN 0.105 nan 8.210 nan 0.000 0.433 278 C N 2.886 122.188 119.300 0.004 0.000 2.634 278 C HA 0.510 4.966 4.460 -0.007 0.000 0.268 278 C C 0.491 175.551 174.990 0.117 0.000 1.322 278 C CA -0.228 58.819 59.018 0.048 0.000 1.737 278 C CB -0.568 27.160 27.740 -0.019 0.000 1.976 278 C HN 0.869 nan 8.230 nan 0.000 0.547 279 M N 0.452 120.091 119.600 0.065 0.000 2.490 279 M HA 0.523 4.999 4.480 -0.007 0.000 0.286 279 M C -2.450 173.827 176.300 -0.038 0.000 1.185 279 M CA -0.585 54.782 55.300 0.110 0.000 0.912 279 M CB 1.998 34.660 32.600 0.104 0.000 1.744 279 M HN 0.253 nan 8.290 nan 0.000 0.494 280 L N 3.878 125.109 121.223 0.014 0.000 2.349 280 L HA 0.590 4.926 4.340 -0.007 0.000 0.278 280 L C -1.173 175.712 176.870 0.025 0.000 0.996 280 L CA -0.397 54.382 54.840 -0.101 0.000 0.825 280 L CB 1.413 43.329 42.059 -0.239 0.000 1.243 280 L HN 0.734 nan 8.230 nan 0.000 0.412 281 K N 3.362 123.717 120.400 -0.075 0.000 2.211 281 K HA 0.478 4.794 4.320 -0.007 0.000 0.275 281 K C -0.581 175.853 176.600 -0.277 0.000 1.024 281 K CA -0.428 55.715 56.287 -0.239 0.000 0.887 281 K CB 1.117 33.393 32.500 -0.373 0.000 1.084 281 K HN 0.697 nan 8.250 nan 0.000 0.463 282 T N 0.433 114.817 114.554 -0.283 0.000 2.925 282 T HA 0.332 4.678 4.350 -0.007 0.000 0.285 282 T C -0.365 174.106 174.700 -0.382 0.000 1.021 282 T CA -0.838 61.135 62.100 -0.211 0.000 1.042 282 T CB 1.141 70.003 68.868 -0.009 0.000 1.037 282 T HN 0.517 nan 8.240 nan 0.000 0.481 283 H N 2.593 121.577 119.070 -0.143 0.000 2.645 283 H HA 0.299 4.851 4.556 -0.007 0.000 0.257 283 H C 1.312 176.529 175.328 -0.186 0.000 1.269 283 H CA -0.496 55.450 56.048 -0.170 0.000 1.409 283 H CB 1.164 30.837 29.762 -0.148 0.000 1.434 283 H HN 0.638 nan 8.280 nan 0.000 0.505 284 V N -0.168 119.652 119.914 -0.157 0.000 2.970 284 V HA -0.133 3.983 4.120 -0.007 0.000 0.260 284 V C 1.588 177.386 176.094 -0.493 0.000 1.100 284 V CA 1.524 63.629 62.300 -0.325 0.000 1.122 284 V CB -0.127 31.431 31.823 -0.441 0.000 0.721 284 V HN 0.497 nan 8.190 nan 0.000 0.483 285 D N 1.815 121.951 120.400 -0.440 0.000 2.363 285 D HA -0.100 4.536 4.640 -0.007 0.000 0.226 285 D C 1.592 177.882 176.300 -0.016 0.000 1.020 285 D CA 1.143 55.048 54.000 -0.158 0.000 0.892 285 D CB -0.264 40.515 40.800 -0.034 0.000 0.900 285 D HN 0.749 nan 8.370 nan 0.000 0.531 286 I N -2.996 117.554 120.570 -0.033 0.000 4.018 286 I HA 0.251 4.417 4.170 -0.007 0.000 0.337 286 I C 0.035 176.169 176.117 0.028 0.000 1.327 286 I CA -0.587 60.712 61.300 -0.002 0.000 1.100 286 I CB 0.196 38.180 38.000 -0.028 0.000 1.025 286 I HN -0.218 nan 8.210 nan 0.000 0.396 287 L N 2.996 124.246 121.223 0.046 0.000 2.385 287 L HA 0.310 4.646 4.340 -0.007 0.000 0.281 287 L C 1.019 177.965 176.870 0.126 0.000 1.106 287 L CA 0.421 55.312 54.840 0.085 0.000 0.856 287 L CB 0.066 42.197 42.059 0.119 0.000 1.186 287 L HN 0.115 nan 8.230 nan 0.000 0.453 288 N N 2.100 120.851 118.700 0.086 0.000 2.223 288 N HA -0.123 4.613 4.740 -0.007 0.000 0.185 288 N C 0.173 175.744 175.510 0.102 0.000 1.016 288 N CA 1.308 54.408 53.050 0.084 0.000 0.863 288 N CB -0.025 38.493 38.487 0.050 0.000 0.983 288 N HN 0.747 nan 8.380 nan 0.000 0.429 289 D N -1.032 119.426 120.400 0.098 0.000 2.788 289 D HA 0.008 4.644 4.640 -0.007 0.000 0.289 289 D C -0.171 176.178 176.300 0.081 0.000 1.340 289 D CA -0.774 53.271 54.000 0.076 0.000 0.831 289 D CB -1.234 39.582 40.800 0.027 0.000 1.103 289 D HN 0.008 nan 8.370 nan 0.000 0.476 290 F N 2.782 122.759 119.950 0.045 0.000 2.623 290 F HA 0.289 4.811 4.527 -0.008 0.000 0.383 290 F C 0.375 176.207 175.800 0.053 0.000 1.077 290 F CA 0.493 58.527 58.000 0.056 0.000 1.268 290 F CB 0.620 39.726 39.000 0.178 0.000 1.053 290 F HN 0.109 nan 8.300 nan 0.000 0.571 291 T N 3.616 117.541 114.554 -1.050 0.000 2.864 291 T HA 0.368 4.715 4.350 -0.007 0.000 0.299 291 T C 0.593 174.575 174.700 -1.196 0.000 1.166 291 T CA -0.957 60.592 62.100 -0.918 0.000 1.007 291 T CB 1.148 69.802 68.868 -0.356 0.000 1.219 291 T HN 0.643 nan 8.240 nan 0.000 0.506 292 L N 0.454 121.326 121.223 -0.585 0.000 2.191 292 L HA -0.011 4.325 4.340 -0.007 0.000 0.212 292 L C 2.027 178.749 176.870 -0.246 0.000 1.103 292 L CA 1.220 55.891 54.840 -0.282 0.000 0.769 292 L CB -0.418 41.651 42.059 0.016 0.000 0.908 292 L HN 0.708 nan 8.230 nan 0.000 0.438 293 D N -0.483 119.779 120.400 -0.230 0.000 2.178 293 D HA -0.133 4.503 4.640 -0.007 0.000 0.202 293 D C 2.322 178.510 176.300 -0.188 0.000 0.974 293 D CA 0.967 54.872 54.000 -0.159 0.000 0.841 293 D CB -0.036 40.693 40.800 -0.118 0.000 0.953 293 D HN 0.091 nan 8.370 nan 0.000 0.478 294 V N 1.116 120.864 119.914 -0.276 0.000 2.332 294 V HA -0.254 3.862 4.120 -0.007 0.000 0.248 294 V C 2.449 178.395 176.094 -0.246 0.000 1.055 294 V CA 1.189 63.341 62.300 -0.247 0.000 1.038 294 V CB -0.329 31.323 31.823 -0.286 0.000 0.651 294 V HN 0.223 nan 8.190 nan 0.000 0.450 295 M N -0.222 119.167 119.600 -0.351 0.000 2.175 295 M HA -0.152 4.324 4.480 -0.007 0.000 0.264 295 M C 2.178 178.385 176.300 -0.155 0.000 1.063 295 M CA 1.648 56.723 55.300 -0.375 0.000 1.119 295 M CB -1.207 30.990 32.600 -0.672 0.000 1.377 295 M HN 0.384 nan 8.290 nan 0.000 0.415 296 K N 0.502 120.838 120.400 -0.107 0.000 2.032 296 K HA -0.191 4.125 4.320 -0.007 0.000 0.209 296 K C 1.718 178.293 176.600 -0.041 0.000 1.048 296 K CA 1.347 57.610 56.287 -0.041 0.000 0.927 296 K CB 0.073 32.551 32.500 -0.037 0.000 0.712 296 K HN 0.212 nan 8.250 nan 0.000 0.441 297 E N 0.929 121.092 120.200 -0.061 0.000 2.077 297 E HA -0.192 4.154 4.350 -0.007 0.000 0.193 297 E C 2.062 178.651 176.600 -0.019 0.000 0.989 297 E CA 0.758 57.133 56.400 -0.041 0.000 0.800 297 E CB -0.297 29.375 29.700 -0.047 0.000 0.746 297 E HN 0.264 nan 8.360 nan 0.000 0.452 298 L N 1.071 122.278 121.223 -0.025 0.000 2.046 298 L HA -0.112 4.224 4.340 -0.007 0.000 0.208 298 L C 2.233 179.124 176.870 0.035 0.000 1.077 298 L CA 1.294 56.154 54.840 0.033 0.000 0.747 298 L CB -0.426 41.639 42.059 0.010 0.000 0.896 298 L HN 0.032 nan 8.230 nan 0.000 0.432 299 I N -1.068 119.509 120.570 0.013 0.000 2.208 299 I HA -0.329 3.837 4.170 -0.007 0.000 0.245 299 I C 2.203 178.280 176.117 -0.067 0.000 1.097 299 I CA 1.699 62.997 61.300 -0.003 0.000 1.363 299 I CB -0.646 37.380 38.000 0.044 0.000 1.051 299 I HN 0.280 nan 8.210 nan 0.000 0.413 300 T N 1.256 115.779 114.554 -0.051 0.000 2.720 300 T HA -0.162 4.184 4.350 -0.007 0.000 0.268 300 T C 1.914 176.543 174.700 -0.118 0.000 1.037 300 T CA 1.354 63.410 62.100 -0.074 0.000 1.144 300 T CB -0.319 68.518 68.868 -0.051 0.000 0.864 300 T HN 0.257 nan 8.240 nan 0.000 0.444 301 L N 0.608 121.786 121.223 -0.075 0.000 2.093 301 L HA -0.044 4.292 4.340 -0.007 0.000 0.208 301 L C 3.049 179.757 176.870 -0.270 0.000 1.085 301 L CA 1.097 55.913 54.840 -0.041 0.000 0.755 301 L CB -0.671 41.511 42.059 0.204 0.000 0.904 301 L HN 0.237 nan 8.230 nan 0.000 0.435 302 A N 0.209 122.704 122.820 -0.542 0.000 1.902 302 A HA -0.218 4.098 4.320 -0.007 0.000 0.217 302 A C 2.337 179.532 177.584 -0.648 0.000 1.181 302 A CA 1.693 52.979 52.037 -1.251 0.000 0.623 302 A CB -0.308 18.235 19.000 -0.762 0.000 0.818 302 A HN 0.322 nan 8.150 nan 0.000 0.443 303 K N -1.052 119.142 120.400 -0.344 0.000 2.062 303 K HA -0.114 4.202 4.320 -0.007 0.000 0.205 303 K C 2.202 178.682 176.600 -0.201 0.000 1.051 303 K CA 1.180 57.340 56.287 -0.212 0.000 0.941 303 K CB -0.527 31.892 32.500 -0.135 0.000 0.719 303 K HN 0.598 nan 8.250 nan 0.000 0.440 304 C N 1.104 120.251 119.300 -0.254 0.000 2.436 304 C HA -0.114 4.342 4.460 -0.007 0.000 0.277 304 C C 2.427 177.257 174.990 -0.267 0.000 1.241 304 C CA 0.869 59.704 59.018 -0.306 0.000 1.721 304 C CB -0.840 26.611 27.740 -0.481 0.000 2.043 304 C HN 0.443 nan 8.230 nan 0.000 0.472 305 H N 0.087 119.122 119.070 -0.059 0.000 2.563 305 H HA 0.208 4.760 4.556 -0.007 0.000 0.264 305 H C 0.329 175.681 175.328 0.039 0.000 0.957 305 H CA 0.847 56.920 56.048 0.042 0.000 1.173 305 H CB -0.357 29.534 29.762 0.215 0.000 1.420 305 H HN 0.656 nan 8.280 nan 0.000 0.551 306 E N 0.142 120.338 120.200 -0.006 0.000 2.807 306 E HA -0.179 4.167 4.350 -0.007 0.000 0.169 306 E C -1.129 175.530 176.600 0.098 0.000 1.548 306 E CA 0.312 56.702 56.400 -0.017 0.000 0.697 306 E CB -1.783 27.934 29.700 0.028 0.000 1.106 306 E HN 0.358 nan 8.360 nan 0.000 0.382 307 F N -1.373 118.612 119.950 0.057 0.000 2.626 307 F HA 0.700 5.223 4.527 -0.006 0.000 0.311 307 F C -0.664 175.169 175.800 0.056 0.000 1.088 307 F CA -1.520 56.508 58.000 0.046 0.000 0.949 307 F CB 1.018 40.046 39.000 0.047 0.000 1.322 307 F HN -0.058 nan 8.300 nan 0.000 0.461 308 L N 2.506 123.911 121.223 0.304 0.000 2.421 308 L HA 0.511 4.847 4.340 -0.007 0.000 0.263 308 L C -0.345 176.748 176.870 0.372 0.000 1.122 308 L CA -0.908 54.069 54.840 0.230 0.000 0.804 308 L CB 1.534 43.676 42.059 0.138 0.000 1.150 308 L HN 0.600 nan 8.230 nan 0.000 0.457 309 I N 2.078 122.833 120.570 0.310 0.000 2.321 309 I HA 0.215 4.381 4.170 -0.007 0.000 0.291 309 I C -0.810 175.518 176.117 0.352 0.000 0.998 309 I CA -0.220 61.298 61.300 0.364 0.000 1.227 309 I CB 1.404 39.646 38.000 0.403 0.000 1.368 309 I HN 0.301 nan 8.210 nan 0.000 0.466 310 F N 7.026 127.055 119.950 0.132 0.000 2.434 310 F HA 0.434 4.957 4.527 -0.007 0.000 0.355 310 F C -0.135 175.687 175.800 0.037 0.000 1.115 310 F CA -1.560 56.466 58.000 0.043 0.000 1.010 310 F CB 1.025 40.017 39.000 -0.013 0.000 1.234 310 F HN 0.390 nan 8.300 nan 0.000 0.439 311 E N 3.894 124.205 120.200 0.185 0.000 2.152 311 E HA 0.122 4.468 4.350 -0.007 0.000 0.285 311 E C -0.853 175.587 176.600 -0.266 0.000 1.043 311 E CA 0.012 56.382 56.400 -0.050 0.000 0.839 311 E CB 0.487 30.172 29.700 -0.025 0.000 1.069 311 E HN 0.488 nan 8.360 nan 0.000 0.399 312 D N 3.898 123.936 120.400 -0.603 0.000 2.713 312 D HA 0.064 4.700 4.640 -0.007 0.000 0.229 312 D C 0.696 176.835 176.300 -0.268 0.000 1.136 312 D CA -0.113 53.508 54.000 -0.633 0.000 1.010 312 D CB 0.012 40.221 40.800 -0.985 0.000 1.084 312 D HN 0.356 nan 8.370 nan 0.000 0.495 313 R N 1.810 122.139 120.500 -0.285 0.000 2.200 313 R HA 0.094 4.430 4.340 -0.007 0.000 0.208 313 R C 0.349 176.397 176.300 -0.421 0.000 1.033 313 R CA 0.421 56.264 56.100 -0.428 0.000 1.000 313 R CB -0.196 29.608 30.300 -0.827 0.000 0.906 313 R HN 0.105 nan 8.270 nan 0.000 0.462 314 K N 0.882 121.107 120.400 -0.293 0.000 3.419 314 K HA -0.194 4.122 4.320 -0.007 0.000 0.272 314 K C -1.015 175.520 176.600 -0.109 0.000 0.973 314 K CA 0.477 56.649 56.287 -0.192 0.000 0.749 314 K CB -1.939 30.481 32.500 -0.133 0.000 1.403 314 K HN 0.106 nan 8.250 nan 0.000 0.456 315 F N 0.636 120.571 119.950 -0.024 0.000 2.629 315 F HA -0.005 4.520 4.527 -0.004 0.000 0.377 315 F C 1.370 177.202 175.800 0.053 0.000 1.101 315 F CA 1.062 59.062 58.000 -0.000 0.000 1.301 315 F CB 0.626 39.590 39.000 -0.059 0.000 1.062 315 F HN 0.378 nan 8.300 nan 0.000 0.583 316 A N 1.863 124.839 122.820 0.259 0.000 2.683 316 A HA 0.235 4.551 4.320 -0.007 0.000 0.207 316 A C -0.559 177.108 177.584 0.138 0.000 0.945 316 A CA -0.426 51.736 52.037 0.207 0.000 1.233 316 A CB -0.289 18.857 19.000 0.243 0.000 1.227 316 A HN 0.606 nan 8.150 nan 0.000 0.470 317 D N -0.010 120.469 120.400 0.131 0.000 2.553 317 D HA 0.518 5.154 4.640 -0.007 0.000 0.249 317 D C 0.429 176.765 176.300 0.060 0.000 1.062 317 D CA -0.379 53.675 54.000 0.089 0.000 1.085 317 D CB 1.699 42.559 40.800 0.100 0.000 1.350 317 D HN 0.473 nan 8.370 nan 0.000 0.575 318 I N -1.408 119.187 120.570 0.042 0.000 2.892 318 I HA 0.271 4.437 4.170 -0.007 0.000 0.287 318 I C 1.462 177.586 176.117 0.012 0.000 1.205 318 I CA -0.189 61.125 61.300 0.023 0.000 1.409 318 I CB 0.538 38.549 38.000 0.018 0.000 1.367 318 I HN 0.388 nan 8.210 nan 0.000 0.597 319 G N 3.512 112.309 108.800 -0.005 0.000 2.469 319 G HA2 -0.338 3.619 3.960 -0.007 0.000 0.219 319 G HA3 -0.338 3.619 3.960 -0.007 0.000 0.219 319 G C 1.335 176.222 174.900 -0.022 0.000 1.150 319 G CA 1.134 46.220 45.100 -0.024 0.000 0.763 319 G HN 0.941 nan 8.290 nan 0.000 0.561 320 N N -0.067 118.628 118.700 -0.008 0.000 2.223 320 N HA -0.111 4.625 4.740 -0.007 0.000 0.185 320 N C 2.054 177.567 175.510 0.004 0.000 1.016 320 N CA 1.680 54.726 53.050 -0.006 0.000 0.863 320 N CB -0.041 38.445 38.487 -0.001 0.000 0.983 320 N HN 0.265 nan 8.380 nan 0.000 0.429 321 T N 0.743 115.307 114.554 0.017 0.000 2.809 321 T HA -0.069 4.277 4.350 -0.007 0.000 0.260 321 T C 2.066 176.796 174.700 0.050 0.000 1.039 321 T CA 1.362 63.486 62.100 0.038 0.000 1.141 321 T CB -0.288 68.611 68.868 0.052 0.000 0.869 321 T HN 0.310 nan 8.240 nan 0.000 0.437 322 V N 2.286 122.218 119.914 0.030 0.000 2.490 322 V HA -0.175 3.941 4.120 -0.007 0.000 0.250 322 V C 2.332 178.371 176.094 -0.092 0.000 1.061 322 V CA 1.885 64.178 62.300 -0.011 0.000 1.064 322 V CB -1.034 30.733 31.823 -0.094 0.000 0.670 322 V HN 0.595 nan 8.190 nan 0.000 0.461 323 K N 1.322 121.688 120.400 -0.057 0.000 2.103 323 K HA -0.214 4.102 4.320 -0.007 0.000 0.207 323 K C 2.122 178.726 176.600 0.006 0.000 1.048 323 K CA 2.011 58.276 56.287 -0.037 0.000 0.930 323 K CB -0.493 31.980 32.500 -0.045 0.000 0.716 323 K HN 0.486 nan 8.250 nan 0.000 0.444 324 K N 0.824 121.239 120.400 0.025 0.000 2.062 324 K HA -0.075 4.241 4.320 -0.007 0.000 0.205 324 K C 2.354 179.015 176.600 0.102 0.000 1.051 324 K CA 1.513 57.827 56.287 0.045 0.000 0.941 324 K CB -0.029 32.495 32.500 0.039 0.000 0.719 324 K HN 0.279 nan 8.250 nan 0.000 0.440 325 Q N -0.487 119.409 119.800 0.160 0.000 2.224 325 Q HA -0.175 4.161 4.340 -0.007 0.000 0.203 325 Q C 1.682 177.941 176.000 0.432 0.000 0.970 325 Q CA 1.183 57.164 55.803 0.296 0.000 0.865 325 Q CB -0.058 28.927 28.738 0.412 0.000 0.922 325 Q HN 0.330 nan 8.270 nan 0.000 0.445 326 Y N 1.014 121.368 120.300 0.089 0.000 2.269 326 Y HA -0.042 4.505 4.550 -0.004 0.000 0.294 326 Y C 1.944 177.858 175.900 0.023 0.000 1.120 326 Y CA 1.228 59.340 58.100 0.021 0.000 1.159 326 Y CB 0.111 38.343 38.460 -0.380 0.000 1.024 326 Y HN 0.028 nan 8.280 nan 0.000 0.532 327 E N -0.437 119.763 120.200 -0.001 0.000 2.140 327 E HA 0.131 4.477 4.350 -0.007 0.000 0.191 327 E C 1.262 177.860 176.600 -0.002 0.000 0.973 327 E CA 0.594 56.928 56.400 -0.110 0.000 0.829 327 E CB -0.141 29.487 29.700 -0.120 0.000 0.781 327 E HN 0.452 nan 8.360 nan 0.000 0.466 328 G N -0.695 108.138 108.800 0.054 0.000 2.890 328 G HA2 0.498 4.454 3.960 -0.007 0.000 0.189 328 G HA3 0.498 4.454 3.960 -0.007 0.000 0.189 328 G C 0.284 175.232 174.900 0.079 0.000 1.342 328 G CA -0.173 44.961 45.100 0.057 0.000 1.026 328 G HN 0.474 nan 8.290 nan 0.000 0.579 329 G N -0.759 108.065 108.800 0.040 0.000 2.641 329 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.254 329 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.254 329 G C 1.150 176.041 174.900 -0.016 0.000 1.315 329 G CA 0.922 46.017 45.100 -0.009 0.000 0.907 329 G HN 1.622 nan 8.290 nan 0.000 0.572 330 I N -3.363 117.120 120.570 -0.146 0.000 2.617 330 I HA 0.210 4.376 4.170 -0.007 0.000 0.256 330 I C 2.320 178.474 176.117 0.061 0.000 1.167 330 I CA 1.564 62.804 61.300 -0.099 0.000 1.469 330 I CB -0.314 37.565 38.000 -0.202 0.000 1.098 330 I HN 0.271 nan 8.210 nan 0.000 0.436 331 F N 1.773 121.773 119.950 0.084 0.000 2.416 331 F HA 0.187 4.710 4.527 -0.008 0.000 0.296 331 F C 1.123 177.174 175.800 0.418 0.000 1.099 331 F CA -0.208 57.856 58.000 0.107 0.000 1.427 331 F CB -0.695 38.293 39.000 -0.021 0.000 1.079 331 F HN -0.003 nan 8.300 nan 0.000 0.536 332 K N 0.549 121.195 120.400 0.410 0.000 3.490 332 K HA -0.246 4.070 4.320 -0.007 0.000 0.273 332 K C 0.977 177.665 176.600 0.147 0.000 0.916 332 K CA 0.124 56.573 56.287 0.270 0.000 0.718 332 K CB -1.825 30.837 32.500 0.270 0.000 1.477 332 K HN 0.349 nan 8.250 nan 0.000 0.452 333 I N 0.189 120.795 120.570 0.061 0.000 2.208 333 I HA -0.339 3.827 4.170 -0.007 0.000 0.245 333 I C 2.507 178.251 176.117 -0.621 0.000 1.097 333 I CA 1.837 62.887 61.300 -0.417 0.000 1.363 333 I CB -0.256 37.743 38.000 -0.002 0.000 1.051 333 I HN 0.592 nan 8.210 nan 0.000 0.413 334 A N -0.300 122.300 122.820 -0.367 0.000 2.070 334 A HA -0.164 4.152 4.320 -0.007 0.000 0.220 334 A C 2.411 179.817 177.584 -0.296 0.000 1.159 334 A CA 1.858 53.594 52.037 -0.502 0.000 0.656 334 A CB -0.548 17.885 19.000 -0.944 0.000 0.800 334 A HN 0.396 nan 8.150 nan 0.000 0.453 335 S N -1.182 114.395 115.700 -0.206 0.000 2.447 335 S HA -0.085 4.381 4.470 -0.007 0.000 0.233 335 S C 1.383 176.055 174.600 0.121 0.000 1.006 335 S CA 1.116 59.314 58.200 -0.003 0.000 0.957 335 S CB -0.330 62.948 63.200 0.129 0.000 0.773 335 S HN 1.019 nan 8.310 nan 0.000 0.507 336 W N -0.282 121.084 121.300 0.110 0.000 2.661 336 W HA 0.600 5.256 4.660 -0.005 0.000 0.288 336 W C -0.011 176.587 176.519 0.132 0.000 1.014 336 W CA -0.223 57.191 57.345 0.115 0.000 1.396 336 W CB -0.093 29.444 29.460 0.128 0.000 0.963 336 W HN 0.086 nan 8.180 nan 0.000 0.584 337 A N 2.848 125.549 122.820 -0.199 0.000 2.276 337 A HA 0.243 4.559 4.320 -0.007 0.000 0.300 337 A C 1.003 178.632 177.584 0.076 0.000 1.235 337 A CA -0.078 51.926 52.037 -0.055 0.000 0.867 337 A CB 0.475 19.274 19.000 -0.336 0.000 1.137 337 A HN 0.134 nan 8.150 nan 0.000 0.527 338 D N 1.705 122.191 120.400 0.144 0.000 2.117 338 D HA -0.057 4.579 4.640 -0.007 0.000 0.197 338 D C 0.311 176.654 176.300 0.072 0.000 0.987 338 D CA 1.508 55.576 54.000 0.114 0.000 0.829 338 D CB 0.111 40.977 40.800 0.110 0.000 0.961 338 D HN 0.503 nan 8.370 nan 0.000 0.460 339 L N 0.410 121.674 121.223 0.069 0.000 2.381 339 L HA 0.401 4.737 4.340 -0.007 0.000 0.268 339 L C -0.143 176.791 176.870 0.107 0.000 0.997 339 L CA -0.902 53.912 54.840 -0.044 0.000 0.818 339 L CB 2.656 44.560 42.059 -0.259 0.000 1.310 339 L HN -0.202 nan 8.230 nan 0.000 0.416 340 V N -1.135 118.782 119.914 0.006 0.000 3.156 340 V HA 0.766 4.882 4.120 -0.007 0.000 0.311 340 V C -1.219 174.892 176.094 0.028 0.000 1.208 340 V CA -0.694 61.691 62.300 0.140 0.000 1.063 340 V CB 2.087 33.982 31.823 0.120 0.000 1.098 340 V HN 0.909 nan 8.190 nan 0.000 0.452 341 N N 0.055 118.846 118.700 0.151 0.000 2.571 341 N HA 0.888 5.624 4.740 -0.007 0.000 0.273 341 N C -0.897 174.647 175.510 0.057 0.000 1.340 341 N CA -0.200 52.869 53.050 0.033 0.000 0.789 341 N CB 2.024 40.577 38.487 0.111 0.000 1.514 341 N HN 1.555 nan 8.380 nan 0.000 0.499 342 A N -0.351 122.454 122.820 -0.024 0.000 2.520 342 A HA 0.500 4.816 4.320 -0.007 0.000 0.298 342 A C -1.333 176.230 177.584 -0.034 0.000 1.051 342 A CA -0.705 51.346 52.037 0.023 0.000 0.690 342 A CB 0.909 19.937 19.000 0.046 0.000 1.281 342 A HN 0.720 nan 8.150 nan 0.000 0.402 343 H N 1.141 120.264 119.070 0.089 0.000 2.629 343 H HA 0.273 4.825 4.556 -0.007 0.000 0.357 343 H C 1.391 176.759 175.328 0.066 0.000 1.121 343 H CA 0.902 57.014 56.048 0.106 0.000 1.406 343 H CB 1.751 31.588 29.762 0.125 0.000 1.456 343 H HN 0.646 nan 8.280 nan 0.000 0.579 344 V N 0.719 120.753 119.914 0.200 0.000 3.650 344 V HA -0.011 4.105 4.120 -0.007 0.000 0.271 344 V C 2.055 178.118 176.094 -0.051 0.000 1.281 344 V CA 0.342 62.641 62.300 -0.003 0.000 1.120 344 V CB -0.418 31.323 31.823 -0.137 0.000 0.856 344 V HN 0.457 nan 8.190 nan 0.000 0.443 345 V N 2.293 122.252 119.914 0.076 0.000 2.380 345 V HA -0.132 3.984 4.120 -0.007 0.000 0.251 345 V C 0.509 176.624 176.094 0.035 0.000 1.063 345 V CA 3.025 65.375 62.300 0.083 0.000 1.055 345 V CB -1.028 30.900 31.823 0.175 0.000 0.657 345 V HN 0.620 nan 8.190 nan 0.000 0.455 346 P HA 0.246 nan 4.420 nan 0.000 0.237 346 P C 0.627 177.928 177.300 0.002 0.000 1.178 346 P CA 1.240 64.355 63.100 0.024 0.000 0.766 346 P CB -0.379 31.342 31.700 0.035 0.000 0.876 347 G N -0.242 108.547 108.800 -0.018 0.000 2.710 347 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.668 347 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.668 347 G C 0.890 175.769 174.900 -0.035 0.000 1.320 347 G CA -0.075 45.009 45.100 -0.026 0.000 0.860 347 G HN 0.177 nan 8.290 nan 0.000 0.538 348 S N -0.686 114.997 115.700 -0.029 0.000 2.507 348 S HA 0.128 4.594 4.470 -0.007 0.000 0.235 348 S C 2.526 177.072 174.600 -0.089 0.000 0.988 348 S CA 1.618 59.774 58.200 -0.073 0.000 0.944 348 S CB -0.280 62.936 63.200 0.026 0.000 0.762 348 S HN 2.213 nan 8.310 nan 0.000 0.526 349 G N 1.390 110.168 108.800 -0.036 0.000 2.475 349 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.220 349 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.220 349 G C 1.384 176.252 174.900 -0.053 0.000 1.125 349 G CA 0.805 45.886 45.100 -0.032 0.000 0.755 349 G HN 0.487 nan 8.290 nan 0.000 0.565 350 V N 0.396 120.279 119.914 -0.052 0.000 2.343 350 V HA -0.173 3.943 4.120 -0.007 0.000 0.247 350 V C 2.961 179.001 176.094 -0.089 0.000 1.051 350 V CA 2.077 64.349 62.300 -0.048 0.000 1.036 350 V CB -0.184 31.638 31.823 -0.003 0.000 0.654 350 V HN 0.229 nan 8.190 nan 0.000 0.451 351 V N -0.084 119.748 119.914 -0.136 0.000 2.358 351 V HA -0.226 3.890 4.120 -0.007 0.000 0.246 351 V C 2.460 178.477 176.094 -0.130 0.000 1.047 351 V CA 2.333 64.541 62.300 -0.153 0.000 1.035 351 V CB -0.794 30.805 31.823 -0.373 0.000 0.658 351 V HN 0.536 nan 8.190 nan 0.000 0.452 352 K N 0.533 120.851 120.400 -0.137 0.000 2.057 352 K HA -0.099 4.217 4.320 -0.007 0.000 0.207 352 K C 2.278 178.822 176.600 -0.094 0.000 1.049 352 K CA 1.504 57.752 56.287 -0.065 0.000 0.931 352 K CB -0.653 31.843 32.500 -0.007 0.000 0.714 352 K HN 0.544 nan 8.250 nan 0.000 0.440 353 G N 1.528 110.273 108.800 -0.092 0.000 2.421 353 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.216 353 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.216 353 G C 1.507 176.326 174.900 -0.134 0.000 1.171 353 G CA 0.526 45.568 45.100 -0.097 0.000 0.775 353 G HN 0.078 nan 8.290 nan 0.000 0.543 354 L N 0.945 122.066 121.223 -0.170 0.000 2.042 354 L HA -0.188 4.148 4.340 -0.007 0.000 0.210 354 L C 3.221 179.899 176.870 -0.320 0.000 1.076 354 L CA 1.843 56.571 54.840 -0.187 0.000 0.749 354 L CB -0.526 41.410 42.059 -0.204 0.000 0.893 354 L HN 0.495 nan 8.230 nan 0.000 0.432 355 Q N -0.007 119.467 119.800 -0.545 0.000 2.291 355 Q HA -0.204 4.133 4.340 -0.007 0.000 0.205 355 Q C 1.604 177.322 176.000 -0.470 0.000 0.970 355 Q CA 1.233 56.466 55.803 -0.949 0.000 0.876 355 Q CB -0.280 28.049 28.738 -0.683 0.000 0.935 355 Q HN 0.536 nan 8.270 nan 0.000 0.455 356 E N 0.545 120.584 120.200 -0.268 0.000 2.160 356 E HA -0.143 4.203 4.350 -0.007 0.000 0.195 356 E C 1.917 178.405 176.600 -0.187 0.000 0.991 356 E CA 1.523 57.815 56.400 -0.179 0.000 0.810 356 E CB 0.175 29.804 29.700 -0.119 0.000 0.742 356 E HN 0.287 nan 8.360 nan 0.000 0.466 357 V N -0.112 119.682 119.914 -0.199 0.000 2.492 357 V HA -0.014 4.102 4.120 -0.007 0.000 0.241 357 V C 2.236 178.160 176.094 -0.284 0.000 1.041 357 V CA 1.608 63.765 62.300 -0.240 0.000 1.057 357 V CB -0.213 31.441 31.823 -0.281 0.000 0.711 357 V HN 0.321 nan 8.190 nan 0.000 0.468 358 G N -0.283 108.378 108.800 -0.230 0.000 2.430 358 G HA2 -0.095 3.861 3.960 -0.007 0.000 0.216 358 G HA3 -0.095 3.861 3.960 -0.007 0.000 0.216 358 G C 1.578 176.400 174.900 -0.129 0.000 1.146 358 G CA 0.479 45.531 45.100 -0.080 0.000 0.793 358 G HN 0.398 nan 8.290 nan 0.000 0.537 359 L N 0.819 121.865 121.223 -0.295 0.000 1.994 359 L HA -0.036 4.300 4.340 -0.007 0.000 0.208 359 L C 0.046 176.819 176.870 -0.162 0.000 1.071 359 L CA 1.154 55.920 54.840 -0.123 0.000 0.745 359 L CB -1.105 40.877 42.059 -0.128 0.000 0.892 359 L HN 0.153 nan 8.230 nan 0.000 0.431 360 P HA -0.152 nan 4.420 nan 0.000 0.219 360 P C 1.542 178.404 177.300 -0.730 0.000 1.146 360 P CA 1.369 64.290 63.100 -0.298 0.000 0.808 360 P CB 0.078 31.657 31.700 -0.201 0.000 0.779 361 L N -1.991 118.861 121.223 -0.618 0.000 2.611 361 L HA 0.121 4.457 4.340 -0.007 0.000 0.229 361 L C 0.210 176.788 176.870 -0.487 0.000 1.137 361 L CA -0.038 54.417 54.840 -0.641 0.000 0.901 361 L CB -0.857 41.039 42.059 -0.272 0.000 1.098 361 L HN 0.205 nan 8.230 nan 0.000 0.456 362 H N -1.205 117.912 119.070 0.078 0.000 2.862 362 H HA -0.114 4.437 4.556 -0.008 0.000 0.290 362 H C 0.130 175.580 175.328 0.204 0.000 1.211 362 H CA 0.156 56.276 56.048 0.119 0.000 1.140 362 H CB -1.513 28.286 29.762 0.062 0.000 1.341 362 H HN 0.306 nan 8.280 nan 0.000 0.392 363 R N 0.725 121.402 120.500 0.296 0.000 2.608 363 R HA 0.766 5.102 4.340 -0.007 0.000 0.255 363 R C 1.152 177.631 176.300 0.298 0.000 1.086 363 R CA -0.042 56.243 56.100 0.309 0.000 1.125 363 R CB 1.145 31.657 30.300 0.354 0.000 1.193 363 R HN 0.309 nan 8.270 nan 0.000 0.553 364 G N -1.167 107.614 108.800 -0.032 0.000 2.630 364 G HA2 0.525 4.481 3.960 -0.007 0.000 0.296 364 G HA3 0.525 4.481 3.960 -0.007 0.000 0.296 364 G C -1.383 173.078 174.900 -0.733 0.000 1.285 364 G CA -0.325 44.450 45.100 -0.542 0.000 0.958 364 G HN 0.570 nan 8.290 nan 0.000 0.479 365 C N 0.390 119.063 119.300 -1.045 0.000 2.797 365 C HA 0.814 5.271 4.460 -0.007 0.000 0.306 365 C C -0.706 173.900 174.990 -0.639 0.000 1.207 365 C CA -0.705 57.801 59.018 -0.853 0.000 1.507 365 C CB 0.287 27.324 27.740 -1.171 0.000 2.028 365 C HN 0.642 nan 8.230 nan 0.000 0.475 366 L N 5.173 126.094 121.223 -0.504 0.000 2.329 366 L HA 0.610 4.946 4.340 -0.007 0.000 0.279 366 L C -0.511 176.170 176.870 -0.315 0.000 1.014 366 L CA -0.481 54.083 54.840 -0.461 0.000 0.814 366 L CB 1.395 43.172 42.059 -0.470 0.000 1.257 366 L HN 0.494 nan 8.230 nan 0.000 0.424 367 L N 3.899 124.936 121.223 -0.310 0.000 2.309 367 L HA 0.476 4.812 4.340 -0.007 0.000 0.282 367 L C -0.261 176.634 176.870 0.042 0.000 1.036 367 L CA -0.603 54.167 54.840 -0.116 0.000 0.806 367 L CB 1.838 43.844 42.059 -0.088 0.000 1.220 367 L HN 0.489 nan 8.230 nan 0.000 0.429 368 I N 2.753 123.356 120.570 0.056 0.000 2.294 368 I HA 0.107 4.273 4.170 -0.007 0.000 0.295 368 I C 1.029 177.288 176.117 0.236 0.000 1.098 368 I CA 0.188 61.555 61.300 0.112 0.000 1.277 368 I CB 1.262 39.253 38.000 -0.015 0.000 1.434 368 I HN 0.788 nan 8.210 nan 0.000 0.498 369 A N 5.543 128.492 122.820 0.215 0.000 2.044 369 A HA 0.219 4.535 4.320 -0.007 0.000 0.213 369 A C 0.698 178.379 177.584 0.163 0.000 1.169 369 A CA 0.685 52.828 52.037 0.178 0.000 0.724 369 A CB 0.218 19.222 19.000 0.007 0.000 0.840 369 A HN 0.676 nan 8.150 nan 0.000 0.463 370 E N -1.453 118.820 120.200 0.121 0.000 2.413 370 E HA 0.622 4.968 4.350 -0.007 0.000 0.277 370 E C -1.434 175.207 176.600 0.068 0.000 0.958 370 E CA -0.552 55.890 56.400 0.070 0.000 0.779 370 E CB 1.888 31.611 29.700 0.038 0.000 1.278 370 E HN 0.244 nan 8.360 nan 0.000 0.456 371 M N 0.801 120.420 119.600 0.032 0.000 2.591 371 M HA 0.233 4.709 4.480 -0.007 0.000 0.306 371 M C 0.701 177.002 176.300 0.003 0.000 1.190 371 M CA -0.635 54.683 55.300 0.029 0.000 0.889 371 M CB 2.073 34.691 32.600 0.029 0.000 1.728 371 M HN 0.647 nan 8.290 nan 0.000 0.458 372 S N -0.850 114.849 115.700 -0.003 0.000 2.527 372 S HA 0.050 4.516 4.470 -0.007 0.000 0.222 372 S C 0.614 175.178 174.600 -0.059 0.000 0.985 372 S CA -0.068 58.116 58.200 -0.027 0.000 0.921 372 S CB -0.393 62.788 63.200 -0.032 0.000 0.772 372 S HN 0.716 nan 8.310 nan 0.000 0.529 373 S N 2.408 118.075 115.700 -0.055 0.000 2.610 373 S HA 0.481 4.947 4.470 -0.007 0.000 0.273 373 S C 0.173 174.736 174.600 -0.062 0.000 1.274 373 S CA -0.468 57.690 58.200 -0.070 0.000 1.023 373 S CB 0.634 63.799 63.200 -0.058 0.000 0.962 373 S HN 0.481 nan 8.310 nan 0.000 0.523 374 T N -1.151 113.364 114.554 -0.065 0.000 2.867 374 T HA 0.478 4.824 4.350 -0.007 0.000 0.297 374 T C 1.348 176.017 174.700 -0.052 0.000 0.989 374 T CA -0.035 62.033 62.100 -0.054 0.000 1.159 374 T CB -0.088 68.751 68.868 -0.050 0.000 0.928 374 T HN 2.043 nan 8.240 nan 0.000 0.538 375 G N 1.992 110.762 108.800 -0.050 0.000 2.157 375 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.248 375 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.248 375 G C 0.294 175.153 174.900 -0.069 0.000 0.979 375 G CA 0.150 45.217 45.100 -0.054 0.000 0.650 375 G HN 1.383 nan 8.290 nan 0.000 0.529 376 S N -0.447 115.209 115.700 -0.073 0.000 2.573 376 S HA 0.284 4.750 4.470 -0.007 0.000 0.297 376 S C 1.620 176.142 174.600 -0.129 0.000 1.280 376 S CA 0.395 58.536 58.200 -0.098 0.000 1.061 376 S CB 0.260 63.413 63.200 -0.079 0.000 0.812 376 S HN 0.574 nan 8.310 nan 0.000 0.500 377 L N 3.770 124.873 121.223 -0.200 0.000 2.607 377 L HA 0.290 4.626 4.340 -0.007 0.000 0.228 377 L C 1.346 177.961 176.870 -0.426 0.000 1.123 377 L CA -0.037 54.651 54.840 -0.253 0.000 0.890 377 L CB -0.311 41.599 42.059 -0.248 0.000 1.103 377 L HN 0.744 nan 8.230 nan 0.000 0.468 378 A N 1.258 123.824 122.820 -0.424 0.000 3.056 378 A HA 0.454 4.770 4.320 -0.007 0.000 0.274 378 A C 0.470 178.003 177.584 -0.085 0.000 1.661 378 A CA -0.056 51.722 52.037 -0.431 0.000 1.363 378 A CB -0.827 18.038 19.000 -0.225 0.000 1.139 378 A HN 0.316 nan 8.150 nan 0.000 0.598 379 T N -2.973 111.557 114.554 -0.039 0.000 2.865 379 T HA 0.766 5.112 4.350 -0.007 0.000 0.294 379 T C 0.796 175.535 174.700 0.065 0.000 1.119 379 T CA 0.189 62.297 62.100 0.014 0.000 1.007 379 T CB 1.177 70.033 68.868 -0.019 0.000 1.225 379 T HN 2.015 nan 8.240 nan 0.000 0.515 380 G N 1.608 110.433 108.800 0.042 0.000 2.651 380 G HA2 -0.338 3.619 3.960 -0.007 0.000 0.315 380 G HA3 -0.338 3.619 3.960 -0.007 0.000 0.315 380 G C 0.524 175.462 174.900 0.063 0.000 1.258 380 G CA 0.912 46.038 45.100 0.043 0.000 1.002 380 G HN 0.836 nan 8.290 nan 0.000 0.551 381 D N -0.590 119.851 120.400 0.068 0.000 2.219 381 D HA -0.011 4.625 4.640 -0.007 0.000 0.205 381 D C 1.834 178.184 176.300 0.085 0.000 0.970 381 D CA 1.580 55.615 54.000 0.060 0.000 0.851 381 D CB -0.185 40.644 40.800 0.048 0.000 0.943 381 D HN 0.476 nan 8.370 nan 0.000 0.488 382 Y N 1.472 121.772 120.300 0.001 0.000 2.163 382 Y HA -0.235 4.311 4.550 -0.006 0.000 0.288 382 Y C 2.323 178.226 175.900 0.005 0.000 1.136 382 Y CA 1.773 59.877 58.100 0.007 0.000 1.147 382 Y CB -0.187 38.277 38.460 0.006 0.000 0.987 382 Y HN -0.116 nan 8.280 nan 0.000 0.509 383 T N 0.675 115.374 114.554 0.242 0.000 2.746 383 T HA -0.176 4.170 4.350 -0.007 0.000 0.267 383 T C 1.816 176.518 174.700 0.002 0.000 1.039 383 T CA 1.732 63.902 62.100 0.116 0.000 1.142 383 T CB -0.244 68.661 68.868 0.061 0.000 0.866 383 T HN 0.341 nan 8.240 nan 0.000 0.444 384 R N 0.997 121.499 120.500 0.005 0.000 2.096 384 R HA 0.025 4.361 4.340 -0.007 0.000 0.235 384 R C 2.829 179.115 176.300 -0.022 0.000 1.127 384 R CA 1.257 57.348 56.100 -0.015 0.000 0.968 384 R CB -0.479 29.822 30.300 0.001 0.000 0.861 384 R HN 0.371 nan 8.270 nan 0.000 0.440 385 A N 1.302 124.094 122.820 -0.046 0.000 1.933 385 A HA -0.106 4.210 4.320 -0.007 0.000 0.218 385 A C 2.378 179.922 177.584 -0.067 0.000 1.175 385 A CA 1.622 53.615 52.037 -0.074 0.000 0.628 385 A CB -0.570 18.343 19.000 -0.146 0.000 0.814 385 A HN 0.395 nan 8.150 nan 0.000 0.444 386 A N -0.514 122.256 122.820 -0.082 0.000 1.902 386 A HA -0.020 4.296 4.320 -0.007 0.000 0.217 386 A C 2.228 179.876 177.584 0.107 0.000 1.181 386 A CA 1.835 53.873 52.037 0.000 0.000 0.623 386 A CB -0.941 18.088 19.000 0.049 0.000 0.818 386 A HN 0.395 nan 8.150 nan 0.000 0.443 387 V N 0.088 120.017 119.914 0.026 0.000 2.343 387 V HA -0.254 3.862 4.120 -0.007 0.000 0.247 387 V C 2.659 178.829 176.094 0.127 0.000 1.051 387 V CA 2.288 64.616 62.300 0.047 0.000 1.036 387 V CB -0.824 30.933 31.823 -0.110 0.000 0.654 387 V HN 0.691 nan 8.190 nan 0.000 0.451 388 R N -0.358 120.190 120.500 0.081 0.000 2.081 388 R HA -0.149 4.187 4.340 -0.007 0.000 0.235 388 R C 2.341 178.718 176.300 0.127 0.000 1.131 388 R CA 1.824 57.982 56.100 0.097 0.000 0.960 388 R CB -0.250 30.086 30.300 0.060 0.000 0.856 388 R HN 0.403 nan 8.270 nan 0.000 0.436 389 M N 0.034 119.701 119.600 0.111 0.000 2.108 389 M HA -0.148 4.328 4.480 -0.007 0.000 0.261 389 M C 2.445 178.873 176.300 0.214 0.000 1.066 389 M CA 1.828 57.224 55.300 0.161 0.000 1.107 389 M CB -0.262 32.368 32.600 0.051 0.000 1.356 389 M HN 0.358 nan 8.290 nan 0.000 0.406 390 A N 0.259 123.138 122.820 0.098 0.000 1.877 390 A HA -0.191 4.125 4.320 -0.007 0.000 0.216 390 A C 1.868 179.581 177.584 0.215 0.000 1.186 390 A CA 1.809 53.825 52.037 -0.035 0.000 0.620 390 A CB -0.750 17.938 19.000 -0.521 0.000 0.822 390 A HN 0.520 nan 8.150 nan 0.000 0.443 391 E N -0.277 120.107 120.200 0.306 0.000 2.118 391 E HA -0.214 4.132 4.350 -0.007 0.000 0.195 391 E C 1.766 178.498 176.600 0.220 0.000 0.992 391 E CA 1.499 58.136 56.400 0.394 0.000 0.804 391 E CB -0.152 29.715 29.700 0.278 0.000 0.741 391 E HN 0.738 nan 8.360 nan 0.000 0.458 392 E N -0.621 119.668 120.200 0.148 0.000 2.481 392 E HA -0.043 4.303 4.350 -0.007 0.000 0.195 392 E C 0.131 176.559 176.600 -0.286 0.000 1.047 392 E CA 0.387 56.763 56.400 -0.040 0.000 0.867 392 E CB 0.250 29.921 29.700 -0.049 0.000 0.858 392 E HN 0.343 nan 8.360 nan 0.000 0.513 393 H N -1.151 117.983 119.070 0.107 0.000 2.676 393 H HA 0.095 4.646 4.556 -0.008 0.000 0.238 393 H C 1.035 176.450 175.328 0.145 0.000 1.276 393 H CA -0.091 56.025 56.048 0.112 0.000 0.983 393 H CB 0.580 30.403 29.762 0.101 0.000 2.000 393 H HN 0.023 nan 8.280 nan 0.000 0.584 394 S N -0.167 115.658 115.700 0.207 0.000 2.515 394 S HA -0.178 4.288 4.470 -0.007 0.000 0.231 394 S C 1.704 176.436 174.600 0.219 0.000 0.987 394 S CA 0.914 59.242 58.200 0.214 0.000 0.936 394 S CB 0.026 63.308 63.200 0.136 0.000 0.766 394 S HN 0.738 nan 8.310 nan 0.000 0.528 395 E N -0.509 119.823 120.200 0.220 0.000 2.338 395 E HA -0.087 4.259 4.350 -0.007 0.000 0.197 395 E C 1.413 178.289 176.600 0.460 0.000 1.007 395 E CA 0.781 57.339 56.400 0.264 0.000 0.849 395 E CB -0.288 29.514 29.700 0.170 0.000 0.774 395 E HN 0.643 nan 8.360 nan 0.000 0.506 396 F N 0.905 120.962 119.950 0.178 0.000 2.658 396 F HA 0.250 4.776 4.527 -0.001 0.000 0.293 396 F C 0.257 175.983 175.800 -0.122 0.000 0.986 396 F CA -0.330 57.710 58.000 0.067 0.000 1.182 396 F CB 0.898 39.930 39.000 0.055 0.000 0.965 396 F HN -0.267 nan 8.300 nan 0.000 0.659 397 V N 3.375 123.209 119.914 -0.134 0.000 2.455 397 V HA 0.175 4.291 4.120 -0.007 0.000 0.273 397 V C 1.097 177.050 176.094 -0.235 0.000 1.045 397 V CA 0.344 62.447 62.300 -0.329 0.000 0.976 397 V CB 0.897 32.587 31.823 -0.222 0.000 0.993 397 V HN 0.216 nan 8.190 nan 0.000 0.475 398 V N 2.041 121.717 119.914 -0.396 0.000 3.578 398 V HA 0.819 4.935 4.120 -0.007 0.000 0.290 398 V C 0.660 176.620 176.094 -0.223 0.000 1.376 398 V CA 0.910 63.062 62.300 -0.245 0.000 1.083 398 V CB -0.123 31.483 31.823 -0.362 0.000 0.911 398 V HN 1.084 nan 8.190 nan 0.000 0.433 399 G N 0.003 108.451 108.800 -0.587 0.000 2.367 399 G HA2 0.407 4.363 3.960 -0.007 0.000 0.272 399 G HA3 0.407 4.363 3.960 -0.007 0.000 0.272 399 G C -1.758 172.413 174.900 -1.215 0.000 1.271 399 G CA -0.486 44.075 45.100 -0.899 0.000 0.893 399 G HN 0.190 nan 8.290 nan 0.000 0.485 400 F N -0.169 119.580 119.950 -0.334 0.000 2.588 400 F HA 0.696 5.219 4.527 -0.005 0.000 0.314 400 F C -0.061 175.668 175.800 -0.119 0.000 1.069 400 F CA -1.091 56.776 58.000 -0.221 0.000 0.931 400 F CB 2.032 40.932 39.000 -0.166 0.000 1.260 400 F HN 0.197 nan 8.300 nan 0.000 0.465 401 I N 2.469 123.114 120.570 0.125 0.000 2.325 401 I HA 0.507 4.673 4.170 -0.007 0.000 0.291 401 I C 0.035 176.249 176.117 0.162 0.000 1.019 401 I CA -0.204 61.171 61.300 0.126 0.000 1.302 401 I CB 0.335 38.392 38.000 0.095 0.000 1.401 401 I HN 0.701 nan 8.210 nan 0.000 0.485 402 S N 2.959 118.752 115.700 0.154 0.000 2.611 402 S HA 0.615 5.081 4.470 -0.007 0.000 0.268 402 S C 0.307 174.963 174.600 0.093 0.000 1.156 402 S CA -0.262 58.011 58.200 0.121 0.000 0.817 402 S CB 1.409 64.688 63.200 0.132 0.000 1.122 402 S HN 0.645 nan 8.310 nan 0.000 0.466 403 G N -0.245 108.588 108.800 0.055 0.000 2.939 403 G HA2 0.512 4.468 3.960 -0.007 0.000 0.210 403 G HA3 0.512 4.468 3.960 -0.007 0.000 0.210 403 G C 0.067 174.981 174.900 0.024 0.000 1.160 403 G CA 0.187 45.312 45.100 0.041 0.000 0.770 403 G HN 0.845 nan 8.290 nan 0.000 0.543 404 S N -1.669 114.031 115.700 -0.001 0.000 2.615 404 S HA 0.426 4.892 4.470 -0.007 0.000 0.269 404 S C -0.801 173.690 174.600 -0.181 0.000 1.161 404 S CA -0.900 57.263 58.200 -0.061 0.000 0.817 404 S CB 1.858 65.022 63.200 -0.060 0.000 1.131 404 S HN 0.287 nan 8.310 nan 0.000 0.467 405 R N 1.348 121.660 120.500 -0.313 0.000 2.458 405 R HA 0.245 4.581 4.340 -0.007 0.000 0.303 405 R C 0.732 176.816 176.300 -0.360 0.000 1.013 405 R CA 0.219 55.916 56.100 -0.671 0.000 1.026 405 R CB 0.060 30.109 30.300 -0.419 0.000 0.948 405 R HN 0.572 nan 8.270 nan 0.000 0.417 406 V N 0.111 119.855 119.914 -0.285 0.000 3.612 406 V HA 0.237 4.353 4.120 -0.007 0.000 0.268 406 V C 0.366 176.401 176.094 -0.099 0.000 1.365 406 V CA 0.215 62.410 62.300 -0.176 0.000 1.044 406 V CB 0.883 32.515 31.823 -0.318 0.000 0.820 406 V HN 0.505 nan 8.190 nan 0.000 0.444 407 S N 0.165 115.946 115.700 0.135 0.000 2.513 407 S HA 0.627 5.093 4.470 -0.007 0.000 0.299 407 S C 0.411 175.181 174.600 0.283 0.000 1.087 407 S CA -0.665 57.682 58.200 0.245 0.000 1.012 407 S CB 1.748 65.246 63.200 0.498 0.000 1.044 407 S HN 0.186 nan 8.310 nan 0.000 0.485 408 M N 2.622 122.345 119.600 0.205 0.000 2.561 408 M HA 0.215 4.691 4.480 -0.007 0.000 0.238 408 M C 0.066 176.464 176.300 0.165 0.000 1.131 408 M CA 0.593 55.984 55.300 0.151 0.000 1.046 408 M CB -1.083 31.573 32.600 0.092 0.000 1.532 408 M HN 0.501 nan 8.290 nan 0.000 0.497 409 K N 2.086 122.622 120.400 0.227 0.000 2.276 409 K HA 0.178 4.494 4.320 -0.007 0.000 0.285 409 K C -1.623 175.044 176.600 0.112 0.000 1.062 409 K CA -1.396 54.958 56.287 0.112 0.000 0.918 409 K CB 1.239 33.745 32.500 0.010 0.000 1.055 409 K HN -0.082 nan 8.250 nan 0.000 0.477 410 P HA -0.061 nan 4.420 nan 0.000 0.237 410 P C -0.037 177.296 177.300 0.056 0.000 1.178 410 P CA 0.787 63.946 63.100 0.098 0.000 0.766 410 P CB 0.439 32.184 31.700 0.075 0.000 0.876 411 E N -0.861 119.294 120.200 -0.075 0.000 2.347 411 E HA 0.023 4.369 4.350 -0.007 0.000 0.196 411 E C 0.277 176.812 176.600 -0.108 0.000 1.008 411 E CA 0.498 56.815 56.400 -0.139 0.000 0.852 411 E CB -0.517 29.012 29.700 -0.284 0.000 0.783 411 E HN 0.231 nan 8.360 nan 0.000 0.505 412 F N 0.591 120.551 119.950 0.017 0.000 2.384 412 F HA 0.214 4.736 4.527 -0.008 0.000 0.338 412 F C 0.634 176.368 175.800 -0.110 0.000 1.103 412 F CA -1.222 56.726 58.000 -0.087 0.000 1.157 412 F CB 0.477 39.467 39.000 -0.017 0.000 1.167 412 F HN -0.146 nan 8.300 nan 0.000 0.529 413 L N 3.023 124.255 121.223 0.014 0.000 2.379 413 L HA 0.291 4.627 4.340 -0.007 0.000 0.269 413 L C -0.531 176.225 176.870 -0.191 0.000 1.084 413 L CA -0.497 54.322 54.840 -0.036 0.000 0.802 413 L CB 1.075 43.090 42.059 -0.074 0.000 1.175 413 L HN 0.591 nan 8.230 nan 0.000 0.448 414 H N 2.104 121.268 119.070 0.156 0.000 2.646 414 H HA 0.538 5.091 4.556 -0.006 0.000 0.328 414 H C -0.934 174.450 175.328 0.092 0.000 0.998 414 H CA -0.516 55.628 56.048 0.160 0.000 1.225 414 H CB 1.537 31.399 29.762 0.166 0.000 1.457 414 H HN 0.206 nan 8.280 nan 0.000 0.505 415 L N 2.980 124.297 121.223 0.157 0.000 2.322 415 L HA 0.478 4.814 4.340 -0.007 0.000 0.281 415 L C -0.032 176.915 176.870 0.128 0.000 1.014 415 L CA -0.250 54.654 54.840 0.107 0.000 0.815 415 L CB 1.941 44.028 42.059 0.046 0.000 1.247 415 L HN 0.627 nan 8.230 nan 0.000 0.421 416 T N 4.544 119.169 114.554 0.118 0.000 2.833 416 T HA 0.517 4.863 4.350 -0.007 0.000 0.297 416 T C -2.572 172.186 174.700 0.096 0.000 1.015 416 T CA -1.032 61.133 62.100 0.108 0.000 0.963 416 T CB 1.789 70.720 68.868 0.106 0.000 0.955 416 T HN 0.311 nan 8.240 nan 0.000 0.449 417 P HA 0.484 nan 4.420 nan 0.000 0.297 417 P C 0.444 177.801 177.300 0.094 0.000 1.307 417 P CA -0.208 62.941 63.100 0.083 0.000 0.773 417 P CB 0.594 32.336 31.700 0.070 0.000 1.265 418 G N -1.814 107.059 108.800 0.122 0.000 2.289 418 G HA2 -0.089 3.867 3.960 -0.007 0.000 0.280 418 G HA3 -0.089 3.867 3.960 -0.007 0.000 0.280 418 G C -0.508 174.587 174.900 0.325 0.000 1.089 418 G CA -0.163 45.026 45.100 0.149 0.000 0.939 418 G HN 0.468 nan 8.290 nan 0.000 0.499 419 V N 0.471 120.589 119.914 0.340 0.000 2.487 419 V HA 0.750 4.866 4.120 -0.007 0.000 0.298 419 V C 0.167 176.299 176.094 0.064 0.000 1.028 419 V CA -0.528 61.901 62.300 0.215 0.000 0.860 419 V CB 1.845 33.744 31.823 0.127 0.000 0.991 419 V HN 0.545 nan 8.190 nan 0.000 0.427 420 Q N 2.401 122.243 119.800 0.069 0.000 2.462 420 Q HA 0.501 4.837 4.340 -0.007 0.000 0.285 420 Q C 0.315 176.408 176.000 0.155 0.000 1.035 420 Q CA -0.855 54.967 55.803 0.032 0.000 0.799 420 Q CB 2.993 31.477 28.738 -0.423 0.000 1.452 420 Q HN 0.545 nan 8.270 nan 0.000 0.404 421 L N 0.132 121.436 121.223 0.135 0.000 2.093 421 L HA -0.054 4.282 4.340 -0.007 0.000 0.208 421 L C 0.570 177.438 176.870 -0.003 0.000 1.085 421 L CA 1.193 56.019 54.840 -0.023 0.000 0.755 421 L CB -0.058 41.890 42.059 -0.186 0.000 0.904 421 L HN 0.480 nan 8.230 nan 0.000 0.435 422 E N 0.371 120.571 120.200 -0.001 0.000 2.283 422 E HA 0.406 4.752 4.350 -0.007 0.000 0.271 422 E C -0.250 176.376 176.600 0.043 0.000 1.031 422 E CA -0.313 56.093 56.400 0.010 0.000 0.868 422 E CB 1.445 31.145 29.700 0.000 0.000 1.094 422 E HN 0.072 nan 8.360 nan 0.000 0.401 423 A N 0.999 123.852 122.820 0.056 0.000 2.445 423 A HA 0.550 4.866 4.320 -0.007 0.000 0.242 423 A C 0.673 178.325 177.584 0.113 0.000 1.075 423 A CA 0.921 53.010 52.037 0.087 0.000 0.777 423 A CB 0.163 19.199 19.000 0.061 0.000 1.013 423 A HN 0.677 nan 8.150 nan 0.000 0.493 424 G N -0.733 108.168 108.800 0.168 0.000 2.356 424 G HA2 0.612 4.568 3.960 -0.007 0.000 0.266 424 G HA3 0.612 4.568 3.960 -0.007 0.000 0.266 424 G C -0.251 174.797 174.900 0.246 0.000 1.312 424 G CA 0.154 45.367 45.100 0.189 0.000 0.922 424 G HN 2.270 nan 8.290 nan 0.000 0.480 425 G N -0.994 107.942 108.800 0.226 0.000 2.494 425 G HA2 0.738 4.694 3.960 -0.007 0.000 0.308 425 G HA3 0.738 4.694 3.960 -0.007 0.000 0.308 425 G C -1.602 173.345 174.900 0.079 0.000 1.263 425 G CA 0.988 46.089 45.100 0.000 0.000 0.840 425 G HN 1.482 nan 8.290 nan 0.000 0.479 426 D N -2.044 118.338 120.400 -0.029 0.000 2.689 426 D HA 0.352 4.988 4.640 -0.007 0.000 0.255 426 D C -0.061 176.234 176.300 -0.008 0.000 1.113 426 D CA -0.820 53.192 54.000 0.019 0.000 1.115 426 D CB 0.642 41.459 40.800 0.029 0.000 1.334 426 D HN 0.132 nan 8.370 nan 0.000 0.621 427 N N -0.910 117.790 118.700 -0.001 0.000 2.268 427 N HA 0.174 4.911 4.740 -0.007 0.000 0.204 427 N C -0.075 175.424 175.510 -0.018 0.000 1.124 427 N CA 0.178 53.224 53.050 -0.008 0.000 0.838 427 N CB 0.500 38.987 38.487 -0.000 0.000 0.994 427 N HN 0.366 nan 8.380 nan 0.000 0.489 428 L N -0.820 120.387 121.223 -0.028 0.000 3.291 428 L HA 0.320 4.656 4.340 -0.007 0.000 0.307 428 L C 0.912 177.753 176.870 -0.049 0.000 1.303 428 L CA -0.293 54.526 54.840 -0.034 0.000 0.949 428 L CB 0.570 42.611 42.059 -0.030 0.000 1.375 428 L HN 0.090 nan 8.230 nan 0.000 0.596 429 G N -0.005 108.760 108.800 -0.057 0.000 2.176 429 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.253 429 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.253 429 G C 0.236 175.072 174.900 -0.108 0.000 0.979 429 G CA 0.213 45.270 45.100 -0.071 0.000 0.641 429 G HN 0.409 nan 8.290 nan 0.000 0.530 430 Q N 0.919 120.632 119.800 -0.146 0.000 2.352 430 Q HA 0.607 4.943 4.340 -0.007 0.000 0.260 430 Q C 0.211 176.002 176.000 -0.347 0.000 0.976 430 Q CA 0.510 56.155 55.803 -0.263 0.000 0.881 430 Q CB 0.359 28.897 28.738 -0.333 0.000 1.235 430 Q HN 0.580 nan 8.270 nan 0.000 0.419 431 Q N 2.607 122.170 119.800 -0.396 0.000 2.323 431 Q HA 0.407 4.743 4.340 -0.007 0.000 0.271 431 Q C -1.396 174.382 176.000 -0.370 0.000 1.048 431 Q CA -0.712 54.903 55.803 -0.314 0.000 0.792 431 Q CB 1.710 30.367 28.738 -0.135 0.000 1.280 431 Q HN 0.571 nan 8.270 nan 0.000 0.441 432 Y N 0.898 121.211 120.300 0.021 0.000 2.387 432 Y HA 0.448 4.994 4.550 -0.007 0.000 0.336 432 Y C -0.158 175.763 175.900 0.035 0.000 1.067 432 Y CA -0.746 57.372 58.100 0.032 0.000 1.114 432 Y CB 1.682 40.165 38.460 0.040 0.000 1.208 432 Y HN 0.605 nan 8.280 nan 0.000 0.458 433 N N -0.587 118.249 118.700 0.226 0.000 2.312 433 N HA 0.551 5.287 4.740 -0.007 0.000 0.296 433 N C -1.215 174.385 175.510 0.150 0.000 1.193 433 N CA -0.961 52.177 53.050 0.146 0.000 0.773 433 N CB 1.612 40.159 38.487 0.100 0.000 1.435 433 N HN 0.570 nan 8.380 nan 0.000 0.484 434 S N -0.011 115.756 115.700 0.112 0.000 2.632 434 S HA 0.369 4.835 4.470 -0.007 0.000 0.267 434 S C -1.898 172.772 174.600 0.115 0.000 1.276 434 S CA -0.934 57.331 58.200 0.108 0.000 0.998 434 S CB 1.575 64.816 63.200 0.068 0.000 0.953 434 S HN 0.303 nan 8.310 nan 0.000 0.547 435 P HA -0.146 nan 4.420 nan 0.000 0.216 435 P C 1.667 179.027 177.300 0.099 0.000 1.150 435 P CA 1.243 64.425 63.100 0.136 0.000 0.837 435 P CB 0.005 31.800 31.700 0.158 0.000 0.786 436 Q N -0.152 119.691 119.800 0.072 0.000 2.084 436 Q HA -0.253 4.083 4.340 -0.007 0.000 0.202 436 Q C 2.198 178.226 176.000 0.047 0.000 0.978 436 Q CA 1.647 57.481 55.803 0.052 0.000 0.844 436 Q CB -0.291 28.467 28.738 0.033 0.000 0.898 436 Q HN 0.055 nan 8.270 nan 0.000 0.426 437 E N -0.113 120.118 120.200 0.051 0.000 2.031 437 E HA -0.175 4.171 4.350 -0.007 0.000 0.193 437 E C 1.895 178.524 176.600 0.048 0.000 0.994 437 E CA 2.009 58.435 56.400 0.044 0.000 0.800 437 E CB -0.249 29.480 29.700 0.048 0.000 0.752 437 E HN 0.360 nan 8.360 nan 0.000 0.447 438 V N -1.152 118.802 119.914 0.066 0.000 2.488 438 V HA -0.046 4.070 4.120 -0.007 0.000 0.246 438 V C 2.137 178.273 176.094 0.070 0.000 1.046 438 V CA 1.176 63.516 62.300 0.067 0.000 1.053 438 V CB -0.372 31.501 31.823 0.083 0.000 0.679 438 V HN 0.191 nan 8.190 nan 0.000 0.458 439 I N 1.825 122.447 120.570 0.086 0.000 2.339 439 I HA 0.138 4.304 4.170 -0.007 0.000 0.245 439 I C 2.696 178.853 176.117 0.066 0.000 1.096 439 I CA 1.678 63.039 61.300 0.101 0.000 1.408 439 I CB -1.819 36.264 38.000 0.138 0.000 1.092 439 I HN 0.416 nan 8.210 nan 0.000 0.423 440 G N 1.249 110.077 108.800 0.047 0.000 2.425 440 G HA2 -0.143 3.813 3.960 -0.007 0.000 0.213 440 G HA3 -0.143 3.813 3.960 -0.007 0.000 0.213 440 G C 1.711 176.613 174.900 0.005 0.000 1.201 440 G CA 0.322 45.431 45.100 0.016 0.000 0.799 440 G HN 0.174 nan 8.290 nan 0.000 0.534 441 K N 0.348 120.754 120.400 0.010 0.000 2.098 441 K HA 0.145 4.461 4.320 -0.007 0.000 0.203 441 K C 2.360 178.958 176.600 -0.004 0.000 1.051 441 K CA 0.440 56.727 56.287 0.001 0.000 0.957 441 K CB -0.105 32.398 32.500 0.005 0.000 0.738 441 K HN 0.205 nan 8.250 nan 0.000 0.447 442 R N -0.299 120.203 120.500 0.002 0.000 2.312 442 R HA 0.103 4.439 4.340 -0.007 0.000 0.205 442 R C 0.654 176.934 176.300 -0.032 0.000 0.904 442 R CA 0.548 56.640 56.100 -0.012 0.000 1.052 442 R CB 0.390 30.689 30.300 -0.001 0.000 1.014 442 R HN 0.333 nan 8.270 nan 0.000 0.503 443 G N 1.252 110.044 108.800 -0.012 0.000 2.160 443 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.251 443 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.251 443 G C 0.080 174.974 174.900 -0.010 0.000 1.008 443 G CA 0.354 45.444 45.100 -0.016 0.000 0.724 443 G HN 0.306 nan 8.290 nan 0.000 0.514 444 S N -0.342 115.375 115.700 0.028 0.000 2.608 444 S HA 0.418 4.884 4.470 -0.007 0.000 0.261 444 S C 1.059 175.774 174.600 0.193 0.000 1.314 444 S CA 0.025 58.284 58.200 0.099 0.000 0.992 444 S CB 0.919 64.188 63.200 0.114 0.000 0.935 444 S HN 0.283 nan 8.310 nan 0.000 0.564 445 D N -0.045 120.507 120.400 0.254 0.000 2.338 445 D HA 0.266 4.902 4.640 -0.007 0.000 0.224 445 D C 0.189 176.598 176.300 0.182 0.000 0.967 445 D CA 0.867 55.041 54.000 0.290 0.000 0.896 445 D CB 0.318 41.284 40.800 0.277 0.000 1.028 445 D HN 0.305 nan 8.370 nan 0.000 0.493 446 I N 1.617 122.260 120.570 0.120 0.000 2.582 446 I HA 0.272 4.438 4.170 -0.007 0.000 0.292 446 I C -0.417 175.758 176.117 0.096 0.000 1.066 446 I CA -1.058 60.284 61.300 0.071 0.000 1.053 446 I CB 2.834 40.837 38.000 0.005 0.000 1.241 446 I HN -0.163 nan 8.210 nan 0.000 0.421 447 I N 3.972 124.600 120.570 0.097 0.000 2.385 447 I HA 0.576 4.742 4.170 -0.007 0.000 0.294 447 I C -0.822 175.325 176.117 0.050 0.000 0.988 447 I CA -0.428 60.926 61.300 0.090 0.000 1.265 447 I CB 1.337 39.407 38.000 0.116 0.000 1.388 447 I HN 0.383 nan 8.210 nan 0.000 0.480 448 I N 6.472 127.068 120.570 0.043 0.000 2.339 448 I HA 0.425 4.591 4.170 -0.007 0.000 0.290 448 I C -0.714 175.379 176.117 -0.040 0.000 0.994 448 I CA -0.781 60.526 61.300 0.012 0.000 1.191 448 I CB 1.799 39.828 38.000 0.048 0.000 1.343 448 I HN 0.388 nan 8.210 nan 0.000 0.458 449 V N 5.805 125.646 119.914 -0.121 0.000 2.483 449 V HA 0.533 4.649 4.120 -0.007 0.000 0.297 449 V C 0.561 176.537 176.094 -0.197 0.000 1.027 449 V CA -0.343 61.814 62.300 -0.238 0.000 0.855 449 V CB 1.332 32.824 31.823 -0.551 0.000 0.995 449 V HN 0.933 nan 8.190 nan 0.000 0.424 450 G N 3.268 111.986 108.800 -0.137 0.000 2.606 450 G HA2 0.109 4.065 3.960 -0.007 0.000 0.213 450 G HA3 0.109 4.065 3.960 -0.007 0.000 0.213 450 G C 1.075 175.912 174.900 -0.106 0.000 2.020 450 G CA -0.153 44.893 45.100 -0.090 0.000 0.814 450 G HN 0.550 nan 8.290 nan 0.000 0.685 451 R N 0.283 120.747 120.500 -0.060 0.000 2.139 451 R HA -0.069 4.267 4.340 -0.007 0.000 0.243 451 R C 2.632 178.874 176.300 -0.098 0.000 1.145 451 R CA 1.155 57.223 56.100 -0.054 0.000 0.976 451 R CB -0.529 29.772 30.300 0.001 0.000 0.866 451 R HN 0.408 nan 8.270 nan 0.000 0.449 452 G N 0.514 109.202 108.800 -0.187 0.000 2.462 452 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.220 452 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.220 452 G C 1.332 176.208 174.900 -0.039 0.000 1.121 452 G CA 0.732 45.747 45.100 -0.142 0.000 0.758 452 G HN 0.222 nan 8.290 nan 0.000 0.559 453 I N 0.584 121.070 120.570 -0.139 0.000 2.685 453 I HA 0.109 4.275 4.170 -0.007 0.000 0.251 453 I C 2.577 178.671 176.117 -0.038 0.000 1.102 453 I CA 0.406 61.673 61.300 -0.056 0.000 1.442 453 I CB -0.115 37.821 38.000 -0.107 0.000 1.194 453 I HN 0.219 nan 8.210 nan 0.000 0.448 454 I N -1.797 118.738 120.570 -0.058 0.000 2.676 454 I HA -0.087 4.079 4.170 -0.007 0.000 0.259 454 I C 2.000 178.103 176.117 -0.023 0.000 1.194 454 I CA 1.268 62.545 61.300 -0.039 0.000 1.473 454 I CB -0.338 37.636 38.000 -0.042 0.000 1.096 454 I HN -0.012 nan 8.210 nan 0.000 0.443 455 S N 1.273 116.961 115.700 -0.020 0.000 2.527 455 S HA 0.368 4.834 4.470 -0.007 0.000 0.222 455 S C 1.265 175.862 174.600 -0.004 0.000 0.985 455 S CA 0.300 58.494 58.200 -0.010 0.000 0.921 455 S CB -0.251 62.945 63.200 -0.007 0.000 0.772 455 S HN 0.615 nan 8.310 nan 0.000 0.529 456 A N 1.164 123.985 122.820 0.000 0.000 2.425 456 A HA 0.684 5.000 4.320 -0.007 0.000 0.242 456 A C 1.530 179.115 177.584 0.002 0.000 1.077 456 A CA 0.237 52.279 52.037 0.008 0.000 0.781 456 A CB -0.022 18.992 19.000 0.024 0.000 1.020 456 A HN 0.319 nan 8.150 nan 0.000 0.494 457 A N 0.645 123.466 122.820 0.002 0.000 1.855 457 A HA -0.017 4.299 4.320 -0.007 0.000 0.215 457 A C 1.051 178.634 177.584 -0.001 0.000 1.191 457 A CA 1.850 53.887 52.037 -0.000 0.000 0.613 457 A CB -0.342 18.658 19.000 -0.001 0.000 0.829 457 A HN 0.784 nan 8.150 nan 0.000 0.442 458 D N -1.194 119.207 120.400 0.000 0.000 2.467 458 D HA 0.406 5.042 4.640 -0.007 0.000 0.220 458 D C 0.866 177.167 176.300 0.002 0.000 1.103 458 D CA -0.342 53.657 54.000 -0.001 0.000 0.886 458 D CB 0.651 41.450 40.800 -0.002 0.000 1.025 458 D HN 0.049 nan 8.370 nan 0.000 0.514 459 R N 2.042 122.540 120.500 -0.004 0.000 2.148 459 R HA -0.019 4.317 4.340 -0.007 0.000 0.227 459 R C 1.744 178.040 176.300 -0.007 0.000 1.103 459 R CA 0.456 56.552 56.100 -0.006 0.000 0.983 459 R CB -0.249 30.038 30.300 -0.021 0.000 0.874 459 R HN 0.389 nan 8.270 nan 0.000 0.451 460 L N 0.724 121.939 121.223 -0.013 0.000 2.027 460 L HA -0.101 4.235 4.340 -0.007 0.000 0.206 460 L C 2.032 178.900 176.870 -0.004 0.000 1.074 460 L CA 1.937 56.766 54.840 -0.018 0.000 0.745 460 L CB -0.621 41.423 42.059 -0.025 0.000 0.898 460 L HN 0.081 nan 8.230 nan 0.000 0.433 461 E N -0.030 120.170 120.200 0.000 0.000 2.077 461 E HA -0.179 4.167 4.350 -0.007 0.000 0.193 461 E C 2.074 178.686 176.600 0.019 0.000 0.989 461 E CA 1.583 57.985 56.400 0.003 0.000 0.800 461 E CB -0.411 29.288 29.700 -0.002 0.000 0.746 461 E HN 0.544 nan 8.360 nan 0.000 0.452 462 A N 0.876 123.720 122.820 0.040 0.000 1.877 462 A HA -0.081 4.235 4.320 -0.007 0.000 0.216 462 A C 2.487 180.181 177.584 0.184 0.000 1.186 462 A CA 2.319 54.419 52.037 0.104 0.000 0.620 462 A CB -1.175 17.899 19.000 0.123 0.000 0.822 462 A HN 0.403 nan 8.150 nan 0.000 0.443 463 A N -0.575 122.311 122.820 0.111 0.000 1.908 463 A HA -0.177 4.139 4.320 -0.007 0.000 0.218 463 A C 1.963 179.605 177.584 0.096 0.000 1.181 463 A CA 1.757 53.855 52.037 0.101 0.000 0.627 463 A CB -0.464 18.541 19.000 0.008 0.000 0.818 463 A HN 0.483 nan 8.150 nan 0.000 0.445 464 E N -0.604 119.623 120.200 0.046 0.000 2.110 464 E HA -0.166 4.181 4.350 -0.007 0.000 0.193 464 E C 2.104 178.721 176.600 0.028 0.000 0.988 464 E CA 1.072 57.488 56.400 0.026 0.000 0.804 464 E CB -0.372 29.330 29.700 0.003 0.000 0.745 464 E HN 0.528 nan 8.360 nan 0.000 0.458 465 M N -0.327 119.274 119.600 0.002 0.000 2.080 465 M HA -0.175 4.301 4.480 -0.007 0.000 0.260 465 M C 2.221 178.455 176.300 -0.109 0.000 1.068 465 M CA 1.445 56.694 55.300 -0.086 0.000 1.109 465 M CB -1.239 31.248 32.600 -0.188 0.000 1.342 465 M HN 0.144 nan 8.290 nan 0.000 0.405 466 Y N -0.147 120.162 120.300 0.015 0.000 2.242 466 Y HA -0.149 4.397 4.550 -0.006 0.000 0.291 466 Y C 2.737 178.673 175.900 0.060 0.000 1.137 466 Y CA 1.653 59.770 58.100 0.028 0.000 1.181 466 Y CB -0.600 37.865 38.460 0.009 0.000 0.989 466 Y HN 0.234 nan 8.280 nan 0.000 0.527 467 R N 0.916 121.528 120.500 0.186 0.000 2.073 467 R HA -0.190 4.146 4.340 -0.007 0.000 0.234 467 R C 1.969 178.384 176.300 0.192 0.000 1.134 467 R CA 1.897 58.091 56.100 0.156 0.000 0.952 467 R CB -0.139 30.206 30.300 0.075 0.000 0.850 467 R HN 0.257 nan 8.270 nan 0.000 0.433 468 K N -0.083 120.397 120.400 0.134 0.000 2.097 468 K HA -0.081 4.235 4.320 -0.007 0.000 0.206 468 K C 2.128 178.833 176.600 0.175 0.000 1.049 468 K CA 1.322 57.702 56.287 0.155 0.000 0.933 468 K CB -0.137 32.413 32.500 0.082 0.000 0.717 468 K HN 0.240 nan 8.250 nan 0.000 0.442 469 A N 1.654 124.541 122.820 0.112 0.000 1.858 469 A HA -0.142 4.174 4.320 -0.007 0.000 0.216 469 A C 2.416 180.095 177.584 0.158 0.000 1.190 469 A CA 1.966 54.058 52.037 0.093 0.000 0.617 469 A CB -0.865 18.147 19.000 0.019 0.000 0.827 469 A HN 0.328 nan 8.150 nan 0.000 0.443 470 A N -1.708 121.239 122.820 0.211 0.000 1.933 470 A HA -0.176 4.140 4.320 -0.007 0.000 0.218 470 A C 2.131 179.904 177.584 0.314 0.000 1.175 470 A CA 1.357 53.541 52.037 0.245 0.000 0.628 470 A CB -0.818 18.333 19.000 0.252 0.000 0.814 470 A HN 0.849 nan 8.150 nan 0.000 0.444 471 W N 0.696 122.103 121.300 0.178 0.000 2.407 471 W HA -0.142 4.513 4.660 -0.007 0.000 0.305 471 W C 1.941 178.604 176.519 0.240 0.000 1.196 471 W CA 2.000 59.492 57.345 0.246 0.000 1.311 471 W CB -0.109 29.464 29.460 0.188 0.000 1.135 471 W HN 0.490 nan 8.180 nan 0.000 0.514 472 E N 0.981 121.316 120.200 0.225 0.000 2.110 472 E HA -0.161 4.185 4.350 -0.007 0.000 0.193 472 E C 2.145 178.738 176.600 -0.012 0.000 0.988 472 E CA 2.220 58.663 56.400 0.072 0.000 0.804 472 E CB -0.674 29.086 29.700 0.100 0.000 0.745 472 E HN 0.131 nan 8.360 nan 0.000 0.458 473 A N -0.187 122.660 122.820 0.044 0.000 1.902 473 A HA -0.186 4.130 4.320 -0.007 0.000 0.217 473 A C 2.240 179.812 177.584 -0.020 0.000 1.181 473 A CA 1.635 53.685 52.037 0.022 0.000 0.623 473 A CB -1.086 17.955 19.000 0.069 0.000 0.818 473 A HN 0.568 nan 8.150 nan 0.000 0.443 474 Y N 0.589 120.796 120.300 -0.154 0.000 2.145 474 Y HA -0.161 4.385 4.550 -0.006 0.000 0.286 474 Y C 1.868 177.544 175.900 -0.374 0.000 1.145 474 Y CA 1.828 59.759 58.100 -0.281 0.000 1.148 474 Y CB -0.476 37.762 38.460 -0.370 0.000 0.981 474 Y HN 0.191 nan 8.280 nan 0.000 0.507 475 L N 0.245 121.035 121.223 -0.721 0.000 2.046 475 L HA -0.226 4.110 4.340 -0.007 0.000 0.208 475 L C 2.865 179.469 176.870 -0.443 0.000 1.077 475 L CA 1.685 56.088 54.840 -0.728 0.000 0.747 475 L CB -0.962 40.842 42.059 -0.426 0.000 0.896 475 L HN 0.464 nan 8.230 nan 0.000 0.432 476 S N 0.013 115.546 115.700 -0.278 0.000 2.368 476 S HA -0.287 4.179 4.470 -0.007 0.000 0.225 476 S C 2.146 176.637 174.600 -0.182 0.000 1.030 476 S CA 1.293 59.389 58.200 -0.173 0.000 0.999 476 S CB -0.455 62.684 63.200 -0.103 0.000 0.844 476 S HN 0.391 nan 8.310 nan 0.000 0.459 477 R N 0.459 120.834 120.500 -0.208 0.000 2.115 477 R HA 0.164 4.501 4.340 -0.007 0.000 0.230 477 R C 2.406 178.579 176.300 -0.212 0.000 1.111 477 R CA 1.059 57.058 56.100 -0.168 0.000 0.976 477 R CB -0.338 29.887 30.300 -0.125 0.000 0.870 477 R HN 0.485 nan 8.270 nan 0.000 0.445 478 L N 0.235 121.251 121.223 -0.345 0.000 2.156 478 L HA 0.029 4.365 4.340 -0.007 0.000 0.208 478 L C 1.010 177.739 176.870 -0.235 0.000 1.095 478 L CA 0.835 55.465 54.840 -0.351 0.000 0.770 478 L CB -0.513 41.200 42.059 -0.577 0.000 0.914 478 L HN 0.569 nan 8.230 nan 0.000 0.439 479 G N 0.000 108.670 108.800 -0.216 0.000 5.446 479 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 479 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 479 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925