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 2qcg_1_A DATA FIRST_RESID 222 DATA SEQUENCE AMELSFGARA ELPRIHPVAS KLLRLMQKKE TNLCLSADVS LARELLQLAD DATA SEQUENCE ALGPSICMLK THVDILNDFT LDVMKELITL AKCHEFLIFE DRKFADIGNT DATA SEQUENCE VKKQYEGGIF KIASWADLVN AHVVPGSGVV KGLQEVGLPL HRGCLLIAEM DATA SEQUENCE SSTGSLATGD YTRAAVRMAE EHSEFVVGFI SGSRVSMKPE FLHLTPGVQL DATA SEQUENCE EAGGDNLGQQ YNSPQEVIGK RGSDIIIVGR GIISAADRLE AAEMYRKAAW DATA SEQUENCE EAYLSRLG 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 222 A HA 0.000 nan 4.320 nan 0.000 0.244 222 A C 0.000 177.584 177.584 -0.000 0.000 1.274 222 A CA 0.000 52.040 52.037 0.006 0.000 0.836 222 A CB 0.000 19.004 19.000 0.006 0.000 0.831 223 M N 0.695 120.294 119.600 -0.001 0.000 3.063 223 M HA 0.128 4.617 4.480 0.014 0.000 0.191 223 M C -1.602 174.691 176.300 -0.012 0.000 0.656 223 M CA -0.425 54.868 55.300 -0.011 0.000 0.912 223 M CB 0.672 33.263 32.600 -0.015 0.000 1.438 223 M HN 1.061 nan 8.290 nan 0.000 0.602 224 E N 2.810 122.993 120.200 -0.028 0.000 2.406 224 E HA 0.403 4.761 4.350 0.014 0.000 0.258 224 E C -1.507 175.070 176.600 -0.038 0.000 1.043 224 E CA 0.334 56.713 56.400 -0.035 0.000 0.929 224 E CB 0.462 30.119 29.700 -0.073 0.000 0.969 224 E HN 0.462 nan 8.360 nan 0.000 0.462 225 L N 3.730 124.949 121.223 -0.006 0.000 2.343 225 L HA 0.332 4.681 4.340 0.014 0.000 0.275 225 L C 0.562 177.440 176.870 0.014 0.000 1.056 225 L CA -0.793 54.052 54.840 0.009 0.000 0.804 225 L CB 1.513 43.596 42.059 0.039 0.000 1.203 225 L HN 0.665 nan 8.230 nan 0.000 0.440 226 S N 1.264 116.976 115.700 0.019 0.000 2.606 226 S HA 0.133 4.611 4.470 0.014 0.000 0.257 226 S C 1.053 175.749 174.600 0.160 0.000 1.327 226 S CA -0.201 58.033 58.200 0.057 0.000 0.984 226 S CB 0.299 63.554 63.200 0.093 0.000 0.941 226 S HN 0.479 nan 8.310 nan 0.000 0.576 227 F N 0.560 120.637 119.950 0.212 0.000 2.134 227 F HA 0.051 4.585 4.527 0.013 0.000 0.299 227 F C 2.793 178.653 175.800 0.099 0.000 1.097 227 F CA 0.652 58.704 58.000 0.086 0.000 1.264 227 F CB -0.809 38.189 39.000 -0.003 0.000 1.001 227 F HN 0.812 nan 8.300 nan 0.000 0.479 228 G N -0.268 108.725 108.800 0.322 0.000 2.422 228 G HA2 -0.204 3.764 3.960 0.014 0.000 0.218 228 G HA3 -0.204 3.764 3.960 0.014 0.000 0.218 228 G C 1.772 176.759 174.900 0.145 0.000 1.146 228 G CA 0.782 46.006 45.100 0.208 0.000 0.769 228 G HN 0.422 nan 8.290 nan 0.000 0.547 229 A N 0.637 123.537 122.820 0.133 0.000 1.929 229 A HA 0.121 4.450 4.320 0.014 0.000 0.216 229 A C 2.409 180.047 177.584 0.089 0.000 1.176 229 A CA 1.250 53.342 52.037 0.091 0.000 0.628 229 A CB -0.280 18.762 19.000 0.071 0.000 0.816 229 A HN 0.328 nan 8.150 nan 0.000 0.444 230 R N -0.323 120.250 120.500 0.122 0.000 2.148 230 R HA -0.026 4.323 4.340 0.014 0.000 0.227 230 R C 2.252 178.604 176.300 0.086 0.000 1.103 230 R CA 0.976 57.142 56.100 0.109 0.000 0.983 230 R CB -0.390 30.008 30.300 0.162 0.000 0.874 230 R HN 0.489 nan 8.270 nan 0.000 0.451 231 A N 1.175 124.055 122.820 0.099 0.000 2.070 231 A HA -0.156 4.172 4.320 0.014 0.000 0.220 231 A C 1.375 178.988 177.584 0.049 0.000 1.159 231 A CA 1.228 53.307 52.037 0.071 0.000 0.656 231 A CB -0.100 18.948 19.000 0.080 0.000 0.800 231 A HN 0.337 nan 8.150 nan 0.000 0.453 232 E N -0.862 119.366 120.200 0.047 0.000 2.481 232 E HA 0.182 4.540 4.350 0.014 0.000 0.198 232 E C -0.802 175.809 176.600 0.019 0.000 1.027 232 E CA -0.604 55.815 56.400 0.031 0.000 0.900 232 E CB 0.142 29.862 29.700 0.033 0.000 0.993 232 E HN 0.347 nan 8.360 nan 0.000 0.482 233 L N 2.008 123.243 121.223 0.019 0.000 2.525 233 L HA -0.025 4.324 4.340 0.014 0.000 0.278 233 L C -1.408 175.457 176.870 -0.008 0.000 1.218 233 L CA -0.732 54.111 54.840 0.005 0.000 0.878 233 L CB 0.056 42.114 42.059 -0.002 0.000 1.127 233 L HN -0.118 nan 8.230 nan 0.000 0.492 234 P HA -0.169 nan 4.420 nan 0.000 0.216 234 P C 0.712 177.996 177.300 -0.027 0.000 1.154 234 P CA 1.630 64.720 63.100 -0.017 0.000 0.865 234 P CB 0.139 31.830 31.700 -0.015 0.000 0.789 235 R N -1.359 119.117 120.500 -0.039 0.000 2.391 235 R HA 0.177 4.525 4.340 0.014 0.000 0.249 235 R C 0.360 176.623 176.300 -0.061 0.000 0.957 235 R CA -0.516 55.551 56.100 -0.055 0.000 1.093 235 R CB -0.573 29.680 30.300 -0.079 0.000 1.156 235 R HN 0.207 nan 8.270 nan 0.000 0.526 236 I N 0.968 121.516 120.570 -0.037 0.000 2.575 236 I HA -0.038 4.140 4.170 0.014 0.000 0.285 236 I C 0.371 176.501 176.117 0.021 0.000 1.085 236 I CA -0.526 60.766 61.300 -0.013 0.000 1.403 236 I CB 0.369 38.372 38.000 0.004 0.000 1.409 236 I HN 0.109 nan 8.210 nan 0.000 0.557 237 H N 8.473 127.521 119.070 -0.036 0.000 2.548 237 H HA 0.286 4.851 4.556 0.014 0.000 0.331 237 H C -2.052 173.274 175.328 -0.003 0.000 1.093 237 H CA -1.902 54.141 56.048 -0.009 0.000 1.367 237 H CB 1.552 31.310 29.762 -0.007 0.000 1.455 237 H HN 0.432 nan 8.280 nan 0.000 0.519 238 P HA -0.229 nan 4.420 nan 0.000 0.217 238 P C 1.686 179.086 177.300 0.167 0.000 1.158 238 P CA 1.228 64.356 63.100 0.046 0.000 0.887 238 P CB 0.324 31.995 31.700 -0.048 0.000 0.792 239 V N -0.247 119.882 119.914 0.359 0.000 2.343 239 V HA -0.253 3.875 4.120 0.014 0.000 0.247 239 V C 2.442 178.578 176.094 0.069 0.000 1.051 239 V CA 2.256 64.657 62.300 0.168 0.000 1.036 239 V CB -1.722 30.157 31.823 0.092 0.000 0.654 239 V HN 0.118 nan 8.190 nan 0.000 0.451 240 A N -0.834 122.028 122.820 0.071 0.000 1.930 240 A HA -0.208 4.121 4.320 0.014 0.000 0.217 240 A C 2.547 180.144 177.584 0.021 0.000 1.175 240 A CA 2.082 54.121 52.037 0.004 0.000 0.627 240 A CB -0.650 18.352 19.000 0.003 0.000 0.815 240 A HN 0.488 nan 8.150 nan 0.000 0.443 241 S N -0.450 115.280 115.700 0.050 0.000 2.368 241 S HA -0.184 4.294 4.470 0.014 0.000 0.224 241 S C 2.117 176.734 174.600 0.030 0.000 1.029 241 S CA 1.800 60.023 58.200 0.038 0.000 0.988 241 S CB -0.315 62.906 63.200 0.036 0.000 0.838 241 S HN 0.608 nan 8.310 nan 0.000 0.462 242 K N 0.080 120.499 120.400 0.031 0.000 2.063 242 K HA -0.133 4.196 4.320 0.014 0.000 0.208 242 K C 2.136 178.744 176.600 0.013 0.000 1.048 242 K CA 1.568 57.869 56.287 0.023 0.000 0.928 242 K CB -0.345 32.172 32.500 0.028 0.000 0.713 242 K HN 0.386 nan 8.250 nan 0.000 0.442 243 L N 1.480 122.702 121.223 -0.001 0.000 1.988 243 L HA -0.123 4.225 4.340 0.014 0.000 0.207 243 L C 2.010 178.847 176.870 -0.055 0.000 1.071 243 L CA 1.543 56.366 54.840 -0.028 0.000 0.744 243 L CB -0.578 41.445 42.059 -0.059 0.000 0.893 243 L HN 0.224 nan 8.230 nan 0.000 0.433 244 L N -0.625 120.564 121.223 -0.058 0.000 2.043 244 L HA -0.269 4.079 4.340 0.014 0.000 0.212 244 L C 2.825 179.715 176.870 0.033 0.000 1.075 244 L CA 1.549 56.358 54.840 -0.053 0.000 0.752 244 L CB -0.535 41.541 42.059 0.028 0.000 0.891 244 L HN 0.304 nan 8.230 nan 0.000 0.432 245 R N -0.002 120.524 120.500 0.044 0.000 2.073 245 R HA -0.179 4.170 4.340 0.014 0.000 0.234 245 R C 2.253 178.587 176.300 0.056 0.000 1.134 245 R CA 1.713 57.852 56.100 0.064 0.000 0.952 245 R CB -0.544 29.785 30.300 0.047 0.000 0.850 245 R HN 0.337 nan 8.270 nan 0.000 0.433 246 L N -1.774 119.467 121.223 0.030 0.000 2.217 246 L HA 0.033 4.382 4.340 0.014 0.000 0.211 246 L C 2.102 178.980 176.870 0.014 0.000 1.107 246 L CA 1.480 56.334 54.840 0.025 0.000 0.783 246 L CB -0.531 41.544 42.059 0.027 0.000 0.919 246 L HN 0.011 nan 8.230 nan 0.000 0.442 247 M N -0.207 119.393 119.600 -0.001 0.000 2.086 247 M HA -0.198 4.290 4.480 0.014 0.000 0.261 247 M C 2.559 178.927 176.300 0.114 0.000 1.067 247 M CA 2.184 57.480 55.300 -0.007 0.000 1.116 247 M CB -0.409 32.075 32.600 -0.193 0.000 1.348 247 M HN 0.476 nan 8.290 nan 0.000 0.407 248 Q N 0.755 120.703 119.800 0.246 0.000 2.119 248 Q HA -0.206 4.142 4.340 0.014 0.000 0.201 248 Q C 1.973 178.058 176.000 0.141 0.000 0.972 248 Q CA 1.626 57.659 55.803 0.384 0.000 0.847 248 Q CB -0.003 28.968 28.738 0.389 0.000 0.903 248 Q HN 0.379 nan 8.270 nan 0.000 0.433 249 K N 0.340 120.782 120.400 0.071 0.000 2.026 249 K HA -0.160 4.169 4.320 0.014 0.000 0.208 249 K C 1.365 177.934 176.600 -0.051 0.000 1.048 249 K CA 1.594 57.894 56.287 0.022 0.000 0.929 249 K CB 0.093 32.608 32.500 0.025 0.000 0.713 249 K HN 0.076 nan 8.250 nan 0.000 0.439 250 K N 0.565 120.910 120.400 -0.091 0.000 2.404 250 K HA 0.043 4.372 4.320 0.014 0.000 0.194 250 K C -0.548 175.848 176.600 -0.341 0.000 1.023 250 K CA 0.191 56.391 56.287 -0.145 0.000 1.094 250 K CB 0.443 32.900 32.500 -0.072 0.000 0.841 250 K HN 0.203 nan 8.250 nan 0.000 0.523 251 E N 1.184 121.021 120.200 -0.605 0.000 2.297 251 E HA -0.204 4.154 4.350 0.014 0.000 0.228 251 E C -0.683 175.214 176.600 -1.171 0.000 1.213 251 E CA 0.613 56.064 56.400 -1.582 0.000 0.712 251 E CB -1.261 27.648 29.700 -1.318 0.000 1.202 251 E HN 0.190 nan 8.360 nan 0.000 0.376 252 T N 0.555 114.814 114.554 -0.492 0.000 2.971 252 T HA 0.395 4.753 4.350 0.014 0.000 0.304 252 T C -0.431 174.355 174.700 0.143 0.000 1.038 252 T CA -0.624 61.447 62.100 -0.049 0.000 1.007 252 T CB 0.781 69.612 68.868 -0.061 0.000 1.055 252 T HN 0.246 nan 8.240 nan 0.000 0.451 253 N N 4.732 123.591 118.700 0.265 0.000 2.497 253 N HA 0.192 4.941 4.740 0.014 0.000 0.284 253 N C -0.659 174.912 175.510 0.101 0.000 1.459 253 N CA -0.510 52.615 53.050 0.125 0.000 0.899 253 N CB 0.295 38.885 38.487 0.172 0.000 1.316 253 N HN 0.425 nan 8.380 nan 0.000 0.500 254 L N 0.609 121.881 121.223 0.083 0.000 2.296 254 L HA 0.526 4.875 4.340 0.014 0.000 0.286 254 L C -0.856 176.016 176.870 0.004 0.000 1.023 254 L CA -0.871 54.003 54.840 0.057 0.000 0.812 254 L CB 1.313 43.413 42.059 0.068 0.000 1.223 254 L HN 0.274 nan 8.230 nan 0.000 0.421 255 C N 6.869 126.169 119.300 -0.001 0.000 2.264 255 C HA 0.593 5.061 4.460 0.014 0.000 0.324 255 C C -0.185 174.771 174.990 -0.055 0.000 1.267 255 C CA -1.012 58.000 59.018 -0.011 0.000 1.618 255 C CB -0.176 27.593 27.740 0.048 0.000 2.278 255 C HN 0.891 nan 8.230 nan 0.000 0.499 256 L N 5.948 127.107 121.223 -0.106 0.000 2.331 256 L HA 0.430 4.778 4.340 0.014 0.000 0.278 256 L C 0.467 177.263 176.870 -0.123 0.000 1.106 256 L CA 0.896 55.655 54.840 -0.135 0.000 0.824 256 L CB 1.402 43.355 42.059 -0.178 0.000 1.142 256 L HN 0.739 nan 8.230 nan 0.000 0.443 257 S N 4.627 120.257 115.700 -0.117 0.000 2.464 257 S HA 0.614 5.093 4.470 0.014 0.000 0.313 257 S C 0.195 174.735 174.600 -0.100 0.000 1.078 257 S CA -0.451 57.678 58.200 -0.118 0.000 1.096 257 S CB -0.092 63.054 63.200 -0.091 0.000 1.032 257 S HN 0.891 nan 8.310 nan 0.000 0.498 258 A N 4.553 127.308 122.820 -0.108 0.000 2.990 258 A HA 0.278 4.606 4.320 0.014 0.000 0.282 258 A C -0.137 177.418 177.584 -0.048 0.000 1.688 258 A CA -0.476 51.514 52.037 -0.080 0.000 1.391 258 A CB -0.217 18.733 19.000 -0.084 0.000 1.112 258 A HN 0.734 nan 8.150 nan 0.000 0.588 259 D N 2.327 122.715 120.400 -0.021 0.000 2.563 259 D HA 0.306 4.955 4.640 0.014 0.000 0.222 259 D C 0.219 176.519 176.300 0.001 0.000 1.145 259 D CA 0.301 54.312 54.000 0.019 0.000 1.001 259 D CB 0.729 41.558 40.800 0.049 0.000 1.049 259 D HN 0.376 nan 8.370 nan 0.000 0.515 260 V N -1.329 118.582 119.914 -0.005 0.000 3.046 260 V HA 0.568 4.696 4.120 0.014 0.000 0.316 260 V C 1.077 177.172 176.094 0.000 0.000 1.104 260 V CA -0.832 61.465 62.300 -0.006 0.000 1.006 260 V CB 1.916 33.732 31.823 -0.012 0.000 1.058 260 V HN 0.179 nan 8.190 nan 0.000 0.440 261 S N 1.605 117.307 115.700 0.003 0.000 2.535 261 S HA 0.413 4.892 4.470 0.014 0.000 0.214 261 S C 0.274 174.887 174.600 0.021 0.000 0.980 261 S CA -0.113 58.094 58.200 0.012 0.000 0.907 261 S CB -0.520 62.686 63.200 0.010 0.000 0.790 261 S HN 0.628 nan 8.310 nan 0.000 0.510 262 L N 1.035 122.266 121.223 0.013 0.000 2.365 262 L HA 0.668 5.016 4.340 0.014 0.000 0.273 262 L C 1.306 178.181 176.870 0.009 0.000 1.000 262 L CA -0.604 54.245 54.840 0.014 0.000 0.819 262 L CB 1.636 43.700 42.059 0.007 0.000 1.284 262 L HN 0.127 nan 8.230 nan 0.000 0.418 263 A N 2.472 125.298 122.820 0.010 0.000 1.851 263 A HA -0.219 4.109 4.320 0.014 0.000 0.216 263 A C 2.179 179.757 177.584 -0.010 0.000 1.195 263 A CA 1.825 53.859 52.037 -0.004 0.000 0.622 263 A CB -0.398 18.589 19.000 -0.022 0.000 0.831 263 A HN 0.854 nan 8.150 nan 0.000 0.444 264 R N -0.001 120.494 120.500 -0.008 0.000 2.170 264 R HA -0.161 4.187 4.340 0.014 0.000 0.242 264 R C 1.995 178.293 176.300 -0.004 0.000 1.145 264 R CA 1.946 58.042 56.100 -0.006 0.000 0.984 264 R CB -0.412 29.885 30.300 -0.005 0.000 0.869 264 R HN 0.780 nan 8.270 nan 0.000 0.455 265 E N -0.900 119.297 120.200 -0.005 0.000 2.076 265 E HA -0.138 4.220 4.350 0.014 0.000 0.190 265 E C 1.693 178.286 176.600 -0.013 0.000 0.979 265 E CA 0.858 57.254 56.400 -0.008 0.000 0.807 265 E CB -0.098 29.598 29.700 -0.007 0.000 0.761 265 E HN 0.250 nan 8.360 nan 0.000 0.454 266 L N 0.976 122.192 121.223 -0.012 0.000 2.017 266 L HA -0.155 4.193 4.340 0.014 0.000 0.208 266 L C 2.010 178.876 176.870 -0.006 0.000 1.073 266 L CA 1.635 56.465 54.840 -0.017 0.000 0.745 266 L CB -0.381 41.667 42.059 -0.017 0.000 0.894 266 L HN 0.200 nan 8.230 nan 0.000 0.432 267 L N -1.142 120.082 121.223 0.002 0.000 2.093 267 L HA -0.180 4.169 4.340 0.014 0.000 0.208 267 L C 2.656 179.542 176.870 0.027 0.000 1.085 267 L CA 1.154 56.008 54.840 0.023 0.000 0.755 267 L CB -0.564 41.504 42.059 0.014 0.000 0.904 267 L HN 0.404 nan 8.230 nan 0.000 0.435 268 Q N -0.017 119.789 119.800 0.009 0.000 2.050 268 Q HA -0.185 4.163 4.340 0.014 0.000 0.202 268 Q C 2.400 178.394 176.000 -0.009 0.000 0.980 268 Q CA 1.382 57.189 55.803 0.006 0.000 0.840 268 Q CB -0.089 28.648 28.738 -0.001 0.000 0.898 268 Q HN 0.496 nan 8.270 nan 0.000 0.424 269 L N -0.142 121.065 121.223 -0.026 0.000 2.056 269 L HA -0.159 4.189 4.340 0.014 0.000 0.207 269 L C 2.467 179.282 176.870 -0.092 0.000 1.078 269 L CA 0.896 55.701 54.840 -0.057 0.000 0.749 269 L CB -0.514 41.507 42.059 -0.064 0.000 0.901 269 L HN 0.208 nan 8.230 nan 0.000 0.433 270 A N -0.283 122.499 122.820 -0.063 0.000 1.933 270 A HA -0.278 4.051 4.320 0.014 0.000 0.218 270 A C 1.958 179.528 177.584 -0.024 0.000 1.175 270 A CA 2.169 54.161 52.037 -0.075 0.000 0.628 270 A CB -0.531 18.530 19.000 0.102 0.000 0.814 270 A HN 0.424 nan 8.150 nan 0.000 0.444 271 D N -0.488 119.934 120.400 0.036 0.000 2.103 271 D HA 0.053 4.701 4.640 0.014 0.000 0.199 271 D C 2.114 178.330 176.300 -0.140 0.000 0.978 271 D CA 1.555 55.594 54.000 0.065 0.000 0.829 271 D CB -0.243 40.646 40.800 0.149 0.000 0.981 271 D HN 0.290 nan 8.370 nan 0.000 0.464 272 A N -0.245 122.522 122.820 -0.088 0.000 1.902 272 A HA -0.059 4.269 4.320 0.014 0.000 0.217 272 A C 1.867 179.359 177.584 -0.153 0.000 1.181 272 A CA 1.040 53.020 52.037 -0.094 0.000 0.623 272 A CB -0.439 18.530 19.000 -0.052 0.000 0.818 272 A HN 0.318 nan 8.150 nan 0.000 0.443 273 L N -0.506 120.607 121.223 -0.184 0.000 2.585 273 L HA 0.211 4.559 4.340 0.014 0.000 0.226 273 L C 2.434 179.143 176.870 -0.267 0.000 1.113 273 L CA 0.781 55.507 54.840 -0.191 0.000 0.876 273 L CB -0.998 40.962 42.059 -0.165 0.000 1.072 273 L HN 0.356 nan 8.230 nan 0.000 0.468 274 G N 1.238 109.804 108.800 -0.390 0.000 2.505 274 G HA2 -0.243 3.725 3.960 0.014 0.000 0.220 274 G HA3 -0.243 3.725 3.960 0.014 0.000 0.220 274 G C -0.677 174.157 174.900 -0.110 0.000 1.145 274 G CA 0.793 45.690 45.100 -0.338 0.000 0.761 274 G HN 0.316 nan 8.290 nan 0.000 0.571 275 P HA 0.080 nan 4.420 nan 0.000 0.226 275 P C 1.674 178.963 177.300 -0.019 0.000 1.153 275 P CA 1.032 64.137 63.100 0.008 0.000 0.777 275 P CB 0.307 32.016 31.700 0.016 0.000 0.794 276 S N -0.821 114.842 115.700 -0.062 0.000 2.535 276 S HA 0.179 4.658 4.470 0.014 0.000 0.214 276 S C 0.985 175.554 174.600 -0.051 0.000 0.980 276 S CA -0.222 57.947 58.200 -0.052 0.000 0.907 276 S CB -0.420 62.751 63.200 -0.048 0.000 0.790 276 S HN 0.166 nan 8.310 nan 0.000 0.510 277 I N -1.806 118.722 120.570 -0.070 0.000 2.957 277 I HA 0.518 4.697 4.170 0.014 0.000 0.310 277 I C 0.842 176.961 176.117 0.003 0.000 1.063 277 I CA -1.225 60.031 61.300 -0.073 0.000 1.033 277 I CB 1.712 39.596 38.000 -0.194 0.000 1.230 277 I HN 0.108 nan 8.210 nan 0.000 0.447 278 C N 2.373 121.682 119.300 0.014 0.000 3.228 278 C HA 0.609 5.077 4.460 0.014 0.000 0.290 278 C C 0.265 175.321 174.990 0.111 0.000 1.301 278 C CA -0.327 58.726 59.018 0.059 0.000 1.703 278 C CB -0.341 27.395 27.740 -0.007 0.000 2.141 278 C HN 0.883 nan 8.230 nan 0.000 0.656 279 M N 0.601 120.240 119.600 0.064 0.000 2.605 279 M HA 0.528 5.016 4.480 0.014 0.000 0.281 279 M C -2.631 173.652 176.300 -0.028 0.000 1.166 279 M CA -0.548 54.817 55.300 0.110 0.000 0.875 279 M CB 1.873 34.532 32.600 0.099 0.000 1.732 279 M HN 0.220 nan 8.290 nan 0.000 0.504 280 L N 3.441 124.686 121.223 0.035 0.000 2.376 280 L HA 0.607 4.955 4.340 0.014 0.000 0.275 280 L C -1.262 175.629 176.870 0.035 0.000 0.987 280 L CA -0.294 54.499 54.840 -0.079 0.000 0.828 280 L CB 1.567 43.506 42.059 -0.199 0.000 1.249 280 L HN 0.748 nan 8.230 nan 0.000 0.409 281 K N 3.054 123.417 120.400 -0.062 0.000 2.156 281 K HA 0.601 4.929 4.320 0.014 0.000 0.271 281 K C -0.651 175.785 176.600 -0.274 0.000 0.995 281 K CA -0.357 55.794 56.287 -0.226 0.000 0.890 281 K CB 1.148 33.433 32.500 -0.358 0.000 1.073 281 K HN 0.737 nan 8.250 nan 0.000 0.454 282 T N 0.294 114.655 114.554 -0.322 0.000 2.930 282 T HA 0.366 4.724 4.350 0.014 0.000 0.290 282 T C -0.564 173.893 174.700 -0.405 0.000 1.052 282 T CA -0.763 61.192 62.100 -0.243 0.000 1.017 282 T CB 1.190 70.028 68.868 -0.049 0.000 1.137 282 T HN 0.722 nan 8.240 nan 0.000 0.511 283 H N 0.497 119.467 119.070 -0.167 0.000 2.488 283 H HA 0.394 4.958 4.556 0.013 0.000 0.237 283 H C 0.884 176.075 175.328 -0.229 0.000 1.395 283 H CA -0.656 55.272 56.048 -0.199 0.000 1.491 283 H CB 0.691 30.354 29.762 -0.165 0.000 1.567 283 H HN 0.423 nan 8.280 nan 0.000 0.508 284 V N 0.903 120.685 119.914 -0.220 0.000 2.546 284 V HA -0.274 3.854 4.120 0.014 0.000 0.254 284 V C 1.953 177.687 176.094 -0.602 0.000 1.076 284 V CA 2.242 64.268 62.300 -0.457 0.000 1.087 284 V CB -0.213 31.164 31.823 -0.744 0.000 0.674 284 V HN 0.810 nan 8.190 nan 0.000 0.470 285 D N -0.664 119.416 120.400 -0.533 0.000 2.352 285 D HA -0.054 4.594 4.640 0.014 0.000 0.232 285 D C 1.427 177.710 176.300 -0.028 0.000 1.055 285 D CA 0.576 54.456 54.000 -0.199 0.000 0.891 285 D CB -0.038 40.736 40.800 -0.043 0.000 0.897 285 D HN 0.504 nan 8.370 nan 0.000 0.529 286 I N -0.214 120.323 120.570 -0.056 0.000 4.057 286 I HA 0.098 4.276 4.170 0.014 0.000 0.334 286 I C 0.682 176.807 176.117 0.013 0.000 1.308 286 I CA -0.222 61.065 61.300 -0.021 0.000 1.125 286 I CB 0.649 38.623 38.000 -0.044 0.000 1.034 286 I HN -0.153 nan 8.210 nan 0.000 0.401 287 L N 2.474 123.713 121.223 0.026 0.000 2.369 287 L HA 0.141 4.489 4.340 0.014 0.000 0.279 287 L C 1.013 177.957 176.870 0.122 0.000 1.108 287 L CA -0.135 54.750 54.840 0.075 0.000 0.852 287 L CB 0.476 42.605 42.059 0.116 0.000 1.169 287 L HN 0.211 nan 8.230 nan 0.000 0.452 288 N N 1.903 120.656 118.700 0.088 0.000 2.396 288 N HA -0.103 4.645 4.740 0.014 0.000 0.180 288 N C 0.366 175.940 175.510 0.105 0.000 1.028 288 N CA 0.753 53.856 53.050 0.088 0.000 0.893 288 N CB 0.050 38.569 38.487 0.054 0.000 0.967 288 N HN 0.635 nan 8.380 nan 0.000 0.440 289 D N -0.892 119.572 120.400 0.108 0.000 2.788 289 D HA 0.026 4.674 4.640 0.014 0.000 0.289 289 D C -0.199 176.163 176.300 0.102 0.000 1.340 289 D CA -0.756 53.296 54.000 0.087 0.000 0.831 289 D CB -1.139 39.683 40.800 0.036 0.000 1.103 289 D HN 0.015 nan 8.370 nan 0.000 0.476 290 F N 2.608 122.590 119.950 0.053 0.000 2.563 290 F HA 0.395 4.930 4.527 0.015 0.000 0.363 290 F C 0.282 176.118 175.800 0.060 0.000 1.123 290 F CA 0.429 58.465 58.000 0.059 0.000 1.307 290 F CB 0.813 39.913 39.000 0.167 0.000 1.115 290 F HN 0.097 nan 8.300 nan 0.000 0.592 291 T N 3.422 117.273 114.554 -1.171 0.000 2.802 291 T HA 0.321 4.680 4.350 0.014 0.000 0.311 291 T C 0.234 174.251 174.700 -1.137 0.000 1.405 291 T CA -0.958 60.620 62.100 -0.871 0.000 1.016 291 T CB 0.986 69.645 68.868 -0.348 0.000 1.352 291 T HN 0.666 nan 8.240 nan 0.000 0.498 292 L N 0.420 121.293 121.223 -0.583 0.000 2.376 292 L HA 0.100 4.449 4.340 0.014 0.000 0.219 292 L C 2.140 178.867 176.870 -0.238 0.000 1.133 292 L CA 1.265 55.915 54.840 -0.316 0.000 0.816 292 L CB -0.380 41.659 42.059 -0.034 0.000 0.933 292 L HN 0.853 nan 8.230 nan 0.000 0.449 293 D N -0.697 119.562 120.400 -0.235 0.000 2.224 293 D HA -0.130 4.518 4.640 0.014 0.000 0.205 293 D C 2.129 178.326 176.300 -0.172 0.000 0.965 293 D CA 0.519 54.428 54.000 -0.153 0.000 0.852 293 D CB 0.389 41.119 40.800 -0.118 0.000 0.947 293 D HN -0.007 nan 8.370 nan 0.000 0.494 294 V N 0.518 120.273 119.914 -0.264 0.000 2.358 294 V HA -0.203 3.925 4.120 0.014 0.000 0.246 294 V C 2.189 178.154 176.094 -0.216 0.000 1.047 294 V CA 1.065 63.229 62.300 -0.227 0.000 1.035 294 V CB -0.329 31.330 31.823 -0.273 0.000 0.658 294 V HN 0.359 nan 8.190 nan 0.000 0.452 295 M N -0.127 119.287 119.600 -0.310 0.000 2.296 295 M HA -0.112 4.377 4.480 0.014 0.000 0.265 295 M C 2.067 178.300 176.300 -0.112 0.000 1.064 295 M CA 1.460 56.574 55.300 -0.309 0.000 1.109 295 M CB -1.267 30.996 32.600 -0.562 0.000 1.396 295 M HN 0.369 nan 8.290 nan 0.000 0.430 296 K N 0.542 120.892 120.400 -0.083 0.000 2.025 296 K HA -0.219 4.110 4.320 0.014 0.000 0.207 296 K C 2.011 178.597 176.600 -0.023 0.000 1.049 296 K CA 1.676 57.950 56.287 -0.023 0.000 0.933 296 K CB 0.026 32.511 32.500 -0.026 0.000 0.714 296 K HN 0.095 nan 8.250 nan 0.000 0.438 297 E N 1.041 121.216 120.200 -0.043 0.000 2.077 297 E HA -0.200 4.159 4.350 0.014 0.000 0.193 297 E C 1.907 178.506 176.600 -0.003 0.000 0.989 297 E CA 1.119 57.504 56.400 -0.025 0.000 0.800 297 E CB -0.413 29.267 29.700 -0.033 0.000 0.746 297 E HN 0.312 nan 8.360 nan 0.000 0.452 298 L N 0.280 121.498 121.223 -0.007 0.000 2.079 298 L HA -0.139 4.210 4.340 0.014 0.000 0.210 298 L C 2.060 178.962 176.870 0.054 0.000 1.081 298 L CA 1.508 56.374 54.840 0.044 0.000 0.752 298 L CB -0.469 41.597 42.059 0.012 0.000 0.896 298 L HN 0.253 nan 8.230 nan 0.000 0.433 299 I N -0.972 119.617 120.570 0.032 0.000 2.315 299 I HA -0.235 3.943 4.170 0.014 0.000 0.248 299 I C 2.316 178.406 176.117 -0.045 0.000 1.117 299 I CA 1.453 62.764 61.300 0.017 0.000 1.404 299 I CB -1.857 36.178 38.000 0.059 0.000 1.071 299 I HN 0.276 nan 8.210 nan 0.000 0.419 300 T N 1.715 116.252 114.554 -0.029 0.000 2.746 300 T HA -0.113 4.245 4.350 0.014 0.000 0.267 300 T C 2.138 176.792 174.700 -0.078 0.000 1.039 300 T CA 1.152 63.224 62.100 -0.048 0.000 1.142 300 T CB -0.274 68.577 68.868 -0.028 0.000 0.866 300 T HN 0.244 nan 8.240 nan 0.000 0.444 301 L N 0.537 121.741 121.223 -0.031 0.000 2.109 301 L HA -0.002 4.346 4.340 0.014 0.000 0.207 301 L C 3.011 179.756 176.870 -0.209 0.000 1.086 301 L CA 0.983 55.844 54.840 0.034 0.000 0.760 301 L CB -0.607 41.603 42.059 0.251 0.000 0.910 301 L HN 0.232 nan 8.230 nan 0.000 0.437 302 A N 0.268 122.787 122.820 -0.502 0.000 1.898 302 A HA -0.203 4.125 4.320 0.014 0.000 0.216 302 A C 2.325 179.530 177.584 -0.631 0.000 1.181 302 A CA 1.578 52.889 52.037 -1.210 0.000 0.620 302 A CB -0.273 18.324 19.000 -0.672 0.000 0.819 302 A HN 0.302 nan 8.150 nan 0.000 0.442 303 K N -0.967 119.244 120.400 -0.315 0.000 2.025 303 K HA -0.129 4.199 4.320 0.014 0.000 0.207 303 K C 2.215 178.707 176.600 -0.180 0.000 1.049 303 K CA 1.247 57.419 56.287 -0.192 0.000 0.933 303 K CB -0.577 31.854 32.500 -0.116 0.000 0.714 303 K HN 0.584 nan 8.250 nan 0.000 0.438 304 C N 1.124 120.301 119.300 -0.205 0.000 2.442 304 C HA -0.130 4.338 4.460 0.014 0.000 0.279 304 C C 2.528 177.369 174.990 -0.248 0.000 1.237 304 C CA 0.901 59.772 59.018 -0.244 0.000 1.722 304 C CB -0.916 26.620 27.740 -0.340 0.000 2.056 304 C HN 0.452 nan 8.230 nan 0.000 0.469 305 H N 0.007 119.046 119.070 -0.051 0.000 2.535 305 H HA 0.143 4.707 4.556 0.014 0.000 0.273 305 H C 0.452 175.807 175.328 0.044 0.000 0.983 305 H CA 1.132 57.217 56.048 0.061 0.000 1.238 305 H CB -0.348 29.584 29.762 0.284 0.000 1.412 305 H HN 0.661 nan 8.280 nan 0.000 0.562 306 E N -0.066 120.115 120.200 -0.032 0.000 2.484 306 E HA -0.178 4.181 4.350 0.014 0.000 0.181 306 E C -1.247 175.406 176.600 0.089 0.000 1.458 306 E CA 0.309 56.691 56.400 -0.030 0.000 0.667 306 E CB -1.603 28.111 29.700 0.025 0.000 1.125 306 E HN 0.344 nan 8.360 nan 0.000 0.384 307 F N -1.384 118.603 119.950 0.061 0.000 2.654 307 F HA 0.662 5.198 4.527 0.014 0.000 0.308 307 F C -0.813 175.022 175.800 0.058 0.000 1.108 307 F CA -1.447 56.581 58.000 0.047 0.000 0.957 307 F CB 0.969 39.997 39.000 0.046 0.000 1.309 307 F HN -0.088 nan 8.300 nan 0.000 0.446 308 L N 2.463 123.876 121.223 0.316 0.000 2.416 308 L HA 0.558 4.906 4.340 0.014 0.000 0.262 308 L C -0.340 176.752 176.870 0.371 0.000 1.093 308 L CA -1.038 53.941 54.840 0.233 0.000 0.801 308 L CB 1.554 43.694 42.059 0.134 0.000 1.191 308 L HN 0.619 nan 8.230 nan 0.000 0.459 309 I N 1.462 122.216 120.570 0.307 0.000 2.362 309 I HA 0.228 4.407 4.170 0.014 0.000 0.289 309 I C -0.992 175.343 176.117 0.364 0.000 0.994 309 I CA -0.279 61.243 61.300 0.369 0.000 1.158 309 I CB 1.684 39.934 38.000 0.418 0.000 1.315 309 I HN 0.304 nan 8.210 nan 0.000 0.451 310 F N 7.112 127.140 119.950 0.129 0.000 2.434 310 F HA 0.420 4.955 4.527 0.013 0.000 0.355 310 F C -0.087 175.727 175.800 0.024 0.000 1.115 310 F CA -1.481 56.543 58.000 0.040 0.000 1.010 310 F CB 0.959 39.950 39.000 -0.017 0.000 1.234 310 F HN 0.381 nan 8.300 nan 0.000 0.439 311 E N 4.089 124.386 120.200 0.161 0.000 2.105 311 E HA 0.100 4.459 4.350 0.014 0.000 0.285 311 E C -0.656 175.735 176.600 -0.348 0.000 1.055 311 E CA -0.005 56.347 56.400 -0.080 0.000 0.843 311 E CB 0.286 29.998 29.700 0.020 0.000 1.067 311 E HN 0.472 nan 8.360 nan 0.000 0.398 312 D N 4.047 123.994 120.400 -0.755 0.000 2.671 312 D HA 0.007 4.655 4.640 0.014 0.000 0.228 312 D C 0.685 176.794 176.300 -0.318 0.000 1.102 312 D CA -0.018 53.547 54.000 -0.725 0.000 1.044 312 D CB 0.006 40.198 40.800 -1.014 0.000 1.113 312 D HN 0.355 nan 8.370 nan 0.000 0.480 313 R N 1.655 121.971 120.500 -0.307 0.000 2.210 313 R HA 0.058 4.406 4.340 0.014 0.000 0.203 313 R C 0.404 176.410 176.300 -0.490 0.000 1.010 313 R CA 0.316 56.150 56.100 -0.444 0.000 1.008 313 R CB -0.048 29.775 30.300 -0.795 0.000 0.923 313 R HN 0.010 nan 8.270 nan 0.000 0.469 314 K N -0.012 120.174 120.400 -0.357 0.000 3.150 314 K HA -0.174 4.155 4.320 0.014 0.000 0.267 314 K C -1.149 175.352 176.600 -0.165 0.000 1.028 314 K CA 0.557 56.709 56.287 -0.225 0.000 0.753 314 K CB -2.103 30.359 32.500 -0.063 0.000 1.288 314 K HN 0.145 nan 8.250 nan 0.000 0.473 315 F N 0.405 120.340 119.950 -0.025 0.000 2.612 315 F HA 0.088 4.622 4.527 0.012 0.000 0.389 315 F C 1.367 177.196 175.800 0.048 0.000 1.055 315 F CA 0.850 58.846 58.000 -0.006 0.000 1.232 315 F CB 0.604 39.561 39.000 -0.072 0.000 1.044 315 F HN 0.263 nan 8.300 nan 0.000 0.560 316 A N 2.421 125.382 122.820 0.236 0.000 3.165 316 A HA 0.356 4.684 4.320 0.014 0.000 0.212 316 A C -0.705 176.961 177.584 0.137 0.000 0.935 316 A CA -0.400 51.755 52.037 0.198 0.000 1.100 316 A CB -0.179 18.954 19.000 0.221 0.000 1.260 316 A HN 0.585 nan 8.150 nan 0.000 0.532 317 D N -0.154 120.325 120.400 0.133 0.000 2.732 317 D HA 0.495 5.143 4.640 0.014 0.000 0.292 317 D C 0.303 176.644 176.300 0.068 0.000 1.135 317 D CA -0.487 53.569 54.000 0.093 0.000 1.071 317 D CB 1.444 42.302 40.800 0.097 0.000 1.457 317 D HN 0.475 nan 8.370 nan 0.000 0.547 318 I N -0.971 119.628 120.570 0.049 0.000 2.813 318 I HA 0.295 4.474 4.170 0.014 0.000 0.287 318 I C 1.469 177.600 176.117 0.024 0.000 1.196 318 I CA -0.108 61.210 61.300 0.031 0.000 1.421 318 I CB 0.519 38.534 38.000 0.026 0.000 1.365 318 I HN 0.398 nan 8.210 nan 0.000 0.591 319 G N 4.195 112.999 108.800 0.007 0.000 2.505 319 G HA2 -0.356 3.612 3.960 0.014 0.000 0.220 319 G HA3 -0.356 3.612 3.960 0.014 0.000 0.220 319 G C 1.340 176.235 174.900 -0.009 0.000 1.145 319 G CA 1.164 46.257 45.100 -0.011 0.000 0.761 319 G HN 0.940 nan 8.290 nan 0.000 0.571 320 N N -0.056 118.645 118.700 0.001 0.000 2.223 320 N HA -0.103 4.646 4.740 0.014 0.000 0.185 320 N C 2.037 177.555 175.510 0.014 0.000 1.016 320 N CA 1.693 54.745 53.050 0.003 0.000 0.863 320 N CB -0.038 38.452 38.487 0.006 0.000 0.983 320 N HN 0.283 nan 8.380 nan 0.000 0.429 321 T N 0.686 115.257 114.554 0.028 0.000 2.852 321 T HA -0.052 4.306 4.350 0.014 0.000 0.256 321 T C 2.089 176.829 174.700 0.067 0.000 1.038 321 T CA 1.231 63.360 62.100 0.048 0.000 1.141 321 T CB -0.266 68.638 68.868 0.060 0.000 0.869 321 T HN 0.277 nan 8.240 nan 0.000 0.439 322 V N 2.371 122.320 119.914 0.057 0.000 2.490 322 V HA -0.220 3.908 4.120 0.014 0.000 0.250 322 V C 2.275 178.335 176.094 -0.056 0.000 1.061 322 V CA 1.907 64.228 62.300 0.036 0.000 1.064 322 V CB -1.071 30.731 31.823 -0.034 0.000 0.670 322 V HN 0.600 nan 8.190 nan 0.000 0.461 323 K N 0.942 121.319 120.400 -0.039 0.000 2.147 323 K HA -0.139 4.189 4.320 0.014 0.000 0.205 323 K C 2.129 178.737 176.600 0.014 0.000 1.049 323 K CA 1.630 57.904 56.287 -0.023 0.000 0.936 323 K CB -0.436 32.039 32.500 -0.043 0.000 0.722 323 K HN 0.450 nan 8.250 nan 0.000 0.446 324 K N 1.034 121.454 120.400 0.033 0.000 2.062 324 K HA -0.077 4.251 4.320 0.014 0.000 0.205 324 K C 2.287 178.951 176.600 0.108 0.000 1.051 324 K CA 1.486 57.803 56.287 0.050 0.000 0.941 324 K CB 0.012 32.539 32.500 0.044 0.000 0.719 324 K HN 0.287 nan 8.250 nan 0.000 0.440 325 Q N -0.604 119.298 119.800 0.170 0.000 2.230 325 Q HA -0.155 4.193 4.340 0.014 0.000 0.202 325 Q C 1.700 177.955 176.000 0.425 0.000 0.963 325 Q CA 1.021 56.999 55.803 0.293 0.000 0.866 325 Q CB -0.036 28.937 28.738 0.391 0.000 0.931 325 Q HN 0.309 nan 8.270 nan 0.000 0.452 326 Y N 1.236 121.591 120.300 0.093 0.000 2.269 326 Y HA -0.066 4.493 4.550 0.015 0.000 0.294 326 Y C 1.950 177.855 175.900 0.009 0.000 1.120 326 Y CA 1.321 59.415 58.100 -0.009 0.000 1.159 326 Y CB 0.129 38.331 38.460 -0.431 0.000 1.024 326 Y HN 0.066 nan 8.280 nan 0.000 0.532 327 E N -0.535 119.660 120.200 -0.008 0.000 2.127 327 E HA 0.155 4.513 4.350 0.014 0.000 0.191 327 E C 1.362 177.964 176.600 0.004 0.000 0.964 327 E CA 0.556 56.889 56.400 -0.112 0.000 0.832 327 E CB -0.095 29.514 29.700 -0.151 0.000 0.790 327 E HN 0.404 nan 8.360 nan 0.000 0.465 328 G N -0.418 108.413 108.800 0.051 0.000 2.695 328 G HA2 0.494 4.462 3.960 0.014 0.000 0.213 328 G HA3 0.494 4.462 3.960 0.014 0.000 0.213 328 G C 0.352 175.307 174.900 0.091 0.000 1.406 328 G CA -0.098 45.040 45.100 0.063 0.000 1.049 328 G HN 0.519 nan 8.290 nan 0.000 0.573 329 G N -1.391 107.442 108.800 0.054 0.000 2.645 329 G HA2 -0.176 3.792 3.960 0.014 0.000 0.239 329 G HA3 -0.176 3.792 3.960 0.014 0.000 0.239 329 G C 0.739 175.647 174.900 0.012 0.000 1.331 329 G CA 0.060 45.168 45.100 0.014 0.000 0.890 329 G HN 0.685 nan 8.290 nan 0.000 0.572 330 I N -0.086 120.417 120.570 -0.111 0.000 2.406 330 I HA 0.094 4.273 4.170 0.014 0.000 0.249 330 I C 2.695 178.910 176.117 0.163 0.000 1.122 330 I CA 1.422 62.681 61.300 -0.069 0.000 1.431 330 I CB -1.050 36.788 38.000 -0.271 0.000 1.087 330 I HN 0.399 nan 8.210 nan 0.000 0.424 331 F N 1.615 121.673 119.950 0.178 0.000 2.293 331 F HA 0.029 4.564 4.527 0.014 0.000 0.297 331 F C 1.278 177.369 175.800 0.484 0.000 1.089 331 F CA -0.160 57.955 58.000 0.192 0.000 1.377 331 F CB -0.838 38.162 39.000 -0.000 0.000 1.051 331 F HN 0.029 nan 8.300 nan 0.000 0.511 332 K N 0.628 121.305 120.400 0.462 0.000 3.356 332 K HA -0.256 4.072 4.320 0.014 0.000 0.270 332 K C 1.084 177.825 176.600 0.235 0.000 0.901 332 K CA 0.256 56.730 56.287 0.313 0.000 0.688 332 K CB -1.915 30.764 32.500 0.298 0.000 1.460 332 K HN 0.363 nan 8.250 nan 0.000 0.458 333 I N 0.265 120.931 120.570 0.160 0.000 2.113 333 I HA -0.392 3.787 4.170 0.014 0.000 0.242 333 I C 2.508 178.209 176.117 -0.694 0.000 1.057 333 I CA 2.013 63.066 61.300 -0.411 0.000 1.314 333 I CB -0.397 37.603 38.000 -0.001 0.000 1.022 333 I HN 0.583 nan 8.210 nan 0.000 0.408 334 A N -0.298 122.326 122.820 -0.327 0.000 2.076 334 A HA -0.178 4.150 4.320 0.014 0.000 0.220 334 A C 2.328 179.740 177.584 -0.286 0.000 1.160 334 A CA 1.998 53.768 52.037 -0.446 0.000 0.653 334 A CB -0.576 17.862 19.000 -0.937 0.000 0.801 334 A HN 0.447 nan 8.150 nan 0.000 0.455 335 S N -1.420 114.161 115.700 -0.198 0.000 2.561 335 S HA -0.012 4.466 4.470 0.014 0.000 0.225 335 S C 1.077 175.775 174.600 0.163 0.000 0.977 335 S CA 0.784 58.993 58.200 0.015 0.000 0.926 335 S CB -0.351 62.942 63.200 0.156 0.000 0.769 335 S HN 1.030 nan 8.310 nan 0.000 0.533 336 W N -1.024 120.351 121.300 0.125 0.000 1.686 336 W HA 0.552 5.220 4.660 0.015 0.000 0.209 336 W C -0.257 176.350 176.519 0.147 0.000 0.828 336 W CA -0.387 57.035 57.345 0.130 0.000 0.960 336 W CB -0.150 29.397 29.460 0.145 0.000 0.883 336 W HN 0.085 nan 8.180 nan 0.000 0.533 337 A N 2.678 125.326 122.820 -0.286 0.000 2.276 337 A HA 0.296 4.625 4.320 0.014 0.000 0.300 337 A C 0.935 178.550 177.584 0.051 0.000 1.235 337 A CA 0.002 51.959 52.037 -0.133 0.000 0.867 337 A CB 0.537 19.262 19.000 -0.458 0.000 1.137 337 A HN 0.149 nan 8.150 nan 0.000 0.527 338 D N 1.692 122.172 120.400 0.133 0.000 2.123 338 D HA 0.004 4.653 4.640 0.014 0.000 0.200 338 D C 0.324 176.660 176.300 0.060 0.000 0.976 338 D CA 1.425 55.489 54.000 0.106 0.000 0.831 338 D CB 0.160 41.023 40.800 0.104 0.000 0.974 338 D HN 0.523 nan 8.370 nan 0.000 0.469 339 L N 0.243 121.502 121.223 0.061 0.000 2.354 339 L HA 0.480 4.829 4.340 0.014 0.000 0.264 339 L C -0.398 176.542 176.870 0.117 0.000 1.008 339 L CA -0.988 53.829 54.840 -0.040 0.000 0.819 339 L CB 2.709 44.614 42.059 -0.257 0.000 1.339 339 L HN -0.217 nan 8.230 nan 0.000 0.420 340 V N -1.451 118.475 119.914 0.020 0.000 3.114 340 V HA 0.716 4.844 4.120 0.014 0.000 0.308 340 V C -1.406 174.719 176.094 0.052 0.000 1.168 340 V CA -0.711 61.684 62.300 0.160 0.000 1.015 340 V CB 2.041 33.942 31.823 0.131 0.000 1.050 340 V HN 0.896 nan 8.190 nan 0.000 0.433 341 N N 1.130 119.929 118.700 0.166 0.000 2.453 341 N HA 0.932 5.680 4.740 0.014 0.000 0.290 341 N C -0.665 174.862 175.510 0.029 0.000 1.250 341 N CA -0.279 52.787 53.050 0.026 0.000 0.815 341 N CB 2.237 40.787 38.487 0.106 0.000 1.381 341 N HN 1.655 nan 8.380 nan 0.000 0.510 342 A N -0.468 122.323 122.820 -0.048 0.000 2.574 342 A HA 0.439 4.767 4.320 0.014 0.000 0.297 342 A C -1.442 176.107 177.584 -0.057 0.000 1.062 342 A CA -0.731 51.308 52.037 0.004 0.000 0.686 342 A CB 0.889 19.942 19.000 0.088 0.000 1.285 342 A HN 0.731 nan 8.150 nan 0.000 0.403 343 H N 1.382 120.503 119.070 0.085 0.000 2.582 343 H HA 0.259 4.823 4.556 0.013 0.000 0.345 343 H C 1.523 176.894 175.328 0.072 0.000 1.104 343 H CA 0.939 57.052 56.048 0.108 0.000 1.390 343 H CB 1.819 31.656 29.762 0.125 0.000 1.461 343 H HN 0.675 nan 8.280 nan 0.000 0.551 344 V N 1.328 121.349 119.914 0.179 0.000 3.406 344 V HA -0.071 4.058 4.120 0.014 0.000 0.263 344 V C 2.153 178.227 176.094 -0.034 0.000 1.172 344 V CA 0.663 62.960 62.300 -0.004 0.000 1.140 344 V CB -0.602 31.131 31.823 -0.150 0.000 0.784 344 V HN 0.484 nan 8.190 nan 0.000 0.467 345 V N 2.254 122.226 119.914 0.097 0.000 2.428 345 V HA -0.168 3.960 4.120 0.014 0.000 0.255 345 V C 0.505 176.632 176.094 0.055 0.000 1.080 345 V CA 3.048 65.417 62.300 0.116 0.000 1.083 345 V CB -1.139 30.820 31.823 0.227 0.000 0.665 345 V HN 0.635 nan 8.190 nan 0.000 0.461 346 P HA 0.275 nan 4.420 nan 0.000 0.241 346 P C 0.522 177.830 177.300 0.014 0.000 1.191 346 P CA 1.206 64.328 63.100 0.037 0.000 0.771 346 P CB -0.332 31.398 31.700 0.049 0.000 0.929 347 G N -0.314 108.482 108.800 -0.007 0.000 2.661 347 G HA2 -0.138 3.831 3.960 0.014 0.000 0.685 347 G HA3 -0.138 3.831 3.960 0.014 0.000 0.685 347 G C 0.839 175.725 174.900 -0.024 0.000 1.298 347 G CA -0.131 44.960 45.100 -0.015 0.000 0.855 347 G HN 0.125 nan 8.290 nan 0.000 0.560 348 S N -0.696 114.993 115.700 -0.018 0.000 2.500 348 S HA 0.077 4.555 4.470 0.014 0.000 0.239 348 S C 2.527 177.086 174.600 -0.069 0.000 0.989 348 S CA 1.763 59.931 58.200 -0.053 0.000 0.951 348 S CB -0.341 62.890 63.200 0.051 0.000 0.759 348 S HN 2.238 nan 8.310 nan 0.000 0.523 349 G N 1.179 109.966 108.800 -0.022 0.000 2.462 349 G HA2 -0.163 3.805 3.960 0.014 0.000 0.220 349 G HA3 -0.163 3.805 3.960 0.014 0.000 0.220 349 G C 1.372 176.249 174.900 -0.037 0.000 1.121 349 G CA 0.768 45.858 45.100 -0.017 0.000 0.758 349 G HN 0.524 nan 8.290 nan 0.000 0.559 350 V N 0.249 120.140 119.914 -0.039 0.000 2.515 350 V HA -0.111 4.017 4.120 0.014 0.000 0.250 350 V C 2.824 178.873 176.094 -0.075 0.000 1.058 350 V CA 1.828 64.108 62.300 -0.034 0.000 1.064 350 V CB -0.024 31.804 31.823 0.007 0.000 0.675 350 V HN 0.212 nan 8.190 nan 0.000 0.461 351 V N -0.197 119.638 119.914 -0.131 0.000 2.407 351 V HA -0.138 3.990 4.120 0.014 0.000 0.245 351 V C 2.427 178.450 176.094 -0.119 0.000 1.041 351 V CA 2.006 64.214 62.300 -0.153 0.000 1.040 351 V CB -0.660 30.921 31.823 -0.403 0.000 0.671 351 V HN 0.496 nan 8.190 nan 0.000 0.455 352 K N 0.593 120.916 120.400 -0.129 0.000 2.147 352 K HA -0.077 4.251 4.320 0.014 0.000 0.205 352 K C 2.184 178.743 176.600 -0.069 0.000 1.049 352 K CA 1.397 57.660 56.287 -0.042 0.000 0.936 352 K CB -0.485 32.028 32.500 0.021 0.000 0.722 352 K HN 0.547 nan 8.250 nan 0.000 0.446 353 G N 1.204 109.960 108.800 -0.074 0.000 2.394 353 G HA2 -0.168 3.801 3.960 0.014 0.000 0.214 353 G HA3 -0.168 3.801 3.960 0.014 0.000 0.214 353 G C 1.478 176.311 174.900 -0.111 0.000 1.176 353 G CA 0.250 45.304 45.100 -0.078 0.000 0.786 353 G HN 0.053 nan 8.290 nan 0.000 0.533 354 L N -0.190 120.949 121.223 -0.139 0.000 2.017 354 L HA -0.143 4.206 4.340 0.014 0.000 0.208 354 L C 3.084 179.790 176.870 -0.273 0.000 1.073 354 L CA 1.281 56.036 54.840 -0.142 0.000 0.745 354 L CB -0.564 41.382 42.059 -0.189 0.000 0.894 354 L HN 0.269 nan 8.230 nan 0.000 0.432 355 Q N 0.035 119.543 119.800 -0.487 0.000 2.082 355 Q HA -0.300 4.048 4.340 0.014 0.000 0.211 355 Q C 2.076 177.789 176.000 -0.478 0.000 1.002 355 Q CA 2.212 57.538 55.803 -0.796 0.000 0.868 355 Q CB -0.162 28.362 28.738 -0.356 0.000 0.931 355 Q HN 0.537 nan 8.270 nan 0.000 0.414 356 E N -0.658 119.384 120.200 -0.263 0.000 2.187 356 E HA -0.203 4.156 4.350 0.014 0.000 0.199 356 E C 1.908 178.380 176.600 -0.213 0.000 1.004 356 E CA 1.519 57.806 56.400 -0.188 0.000 0.813 356 E CB 0.020 29.647 29.700 -0.123 0.000 0.736 356 E HN 0.238 nan 8.360 nan 0.000 0.468 357 V N 0.093 119.862 119.914 -0.242 0.000 2.575 357 V HA -0.004 4.124 4.120 0.014 0.000 0.242 357 V C 2.299 178.169 176.094 -0.373 0.000 1.045 357 V CA 1.460 63.578 62.300 -0.303 0.000 1.065 357 V CB -0.295 31.308 31.823 -0.366 0.000 0.717 357 V HN 0.327 nan 8.190 nan 0.000 0.467 358 G N 0.217 108.814 108.800 -0.338 0.000 2.402 358 G HA2 -0.169 3.799 3.960 0.014 0.000 0.216 358 G HA3 -0.169 3.799 3.960 0.014 0.000 0.216 358 G C 1.588 176.377 174.900 -0.184 0.000 1.162 358 G CA 0.833 45.809 45.100 -0.207 0.000 0.777 358 G HN 0.419 nan 8.290 nan 0.000 0.539 359 L N 0.848 121.886 121.223 -0.309 0.000 2.017 359 L HA -0.055 4.294 4.340 0.014 0.000 0.208 359 L C 0.228 177.002 176.870 -0.160 0.000 1.073 359 L CA 1.186 55.951 54.840 -0.125 0.000 0.745 359 L CB -1.247 40.738 42.059 -0.124 0.000 0.894 359 L HN 0.184 nan 8.230 nan 0.000 0.432 360 P HA -0.170 nan 4.420 nan 0.000 0.216 360 P C 1.610 178.582 177.300 -0.547 0.000 1.150 360 P CA 1.369 64.302 63.100 -0.278 0.000 0.837 360 P CB 0.076 31.649 31.700 -0.213 0.000 0.786 361 L N -2.522 118.434 121.223 -0.446 0.000 2.612 361 L HA 0.075 4.423 4.340 0.014 0.000 0.230 361 L C 0.052 176.714 176.870 -0.348 0.000 1.140 361 L CA 0.179 54.749 54.840 -0.450 0.000 0.896 361 L CB -1.278 40.634 42.059 -0.245 0.000 1.065 361 L HN 0.225 nan 8.230 nan 0.000 0.447 362 H N -1.888 117.218 119.070 0.060 0.000 2.862 362 H HA -0.139 4.425 4.556 0.014 0.000 0.290 362 H C 0.377 175.827 175.328 0.203 0.000 1.211 362 H CA -0.079 56.038 56.048 0.114 0.000 1.140 362 H CB -1.290 28.513 29.762 0.067 0.000 1.341 362 H HN 0.243 nan 8.280 nan 0.000 0.392 363 R N 0.736 121.417 120.500 0.303 0.000 2.541 363 R HA 0.734 5.083 4.340 0.014 0.000 0.254 363 R C 1.029 177.531 176.300 0.336 0.000 1.130 363 R CA 0.005 56.303 56.100 0.331 0.000 1.152 363 R CB 0.791 31.314 30.300 0.373 0.000 1.222 363 R HN 0.283 nan 8.270 nan 0.000 0.579 364 G N -1.248 107.553 108.800 0.002 0.000 2.533 364 G HA2 0.503 4.472 3.960 0.014 0.000 0.304 364 G HA3 0.503 4.472 3.960 0.014 0.000 0.304 364 G C -1.418 173.028 174.900 -0.757 0.000 1.263 364 G CA -0.328 44.468 45.100 -0.505 0.000 0.964 364 G HN 0.566 nan 8.290 nan 0.000 0.479 365 C N 1.008 119.643 119.300 -1.108 0.000 2.626 365 C HA 0.810 5.278 4.460 0.014 0.000 0.310 365 C C -0.687 173.910 174.990 -0.656 0.000 1.191 365 C CA -0.721 57.741 59.018 -0.927 0.000 1.517 365 C CB 0.202 27.138 27.740 -1.340 0.000 2.102 365 C HN 0.640 nan 8.230 nan 0.000 0.479 366 L N 5.665 126.588 121.223 -0.499 0.000 2.322 366 L HA 0.575 4.923 4.340 0.014 0.000 0.281 366 L C -0.538 176.138 176.870 -0.323 0.000 1.014 366 L CA -0.488 54.076 54.840 -0.461 0.000 0.815 366 L CB 1.387 43.167 42.059 -0.466 0.000 1.247 366 L HN 0.508 nan 8.230 nan 0.000 0.421 367 L N 4.351 125.375 121.223 -0.331 0.000 2.295 367 L HA 0.466 4.814 4.340 0.014 0.000 0.285 367 L C -0.110 176.773 176.870 0.021 0.000 1.035 367 L CA -0.644 54.111 54.840 -0.141 0.000 0.806 367 L CB 1.887 43.876 42.059 -0.117 0.000 1.214 367 L HN 0.511 nan 8.230 nan 0.000 0.426 368 I N 3.008 123.588 120.570 0.016 0.000 2.389 368 I HA 0.043 4.221 4.170 0.014 0.000 0.295 368 I C 1.133 177.377 176.117 0.211 0.000 1.117 368 I CA 0.204 61.549 61.300 0.076 0.000 1.317 368 I CB 1.138 39.092 38.000 -0.077 0.000 1.431 368 I HN 0.793 nan 8.210 nan 0.000 0.521 369 A N 5.768 128.710 122.820 0.204 0.000 1.956 369 A HA 0.174 4.502 4.320 0.014 0.000 0.212 369 A C 0.750 178.443 177.584 0.181 0.000 1.188 369 A CA 0.726 52.867 52.037 0.173 0.000 0.675 369 A CB 0.191 19.192 19.000 0.002 0.000 0.845 369 A HN 0.686 nan 8.150 nan 0.000 0.455 370 E N -1.561 118.718 120.200 0.132 0.000 2.429 370 E HA 0.662 5.021 4.350 0.014 0.000 0.276 370 E C -1.387 175.262 176.600 0.081 0.000 0.953 370 E CA -0.606 55.846 56.400 0.087 0.000 0.787 370 E CB 1.894 31.625 29.700 0.052 0.000 1.307 370 E HN 0.243 nan 8.360 nan 0.000 0.458 371 M N 0.639 120.266 119.600 0.044 0.000 2.644 371 M HA 0.227 4.716 4.480 0.014 0.000 0.304 371 M C 0.664 176.971 176.300 0.012 0.000 1.215 371 M CA -0.590 54.734 55.300 0.040 0.000 0.871 371 M CB 2.133 34.754 32.600 0.035 0.000 1.740 371 M HN 0.660 nan 8.290 nan 0.000 0.464 372 S N -0.868 114.835 115.700 0.005 0.000 2.458 372 S HA 0.030 4.508 4.470 0.014 0.000 0.223 372 S C 0.781 175.347 174.600 -0.056 0.000 1.019 372 S CA 0.096 58.283 58.200 -0.022 0.000 0.937 372 S CB -0.421 62.764 63.200 -0.025 0.000 0.788 372 S HN 0.771 nan 8.310 nan 0.000 0.511 373 S N 2.965 118.632 115.700 -0.055 0.000 2.568 373 S HA 0.320 4.798 4.470 0.014 0.000 0.282 373 S C 0.389 174.951 174.600 -0.063 0.000 1.338 373 S CA -0.212 57.946 58.200 -0.070 0.000 1.045 373 S CB 0.071 63.236 63.200 -0.059 0.000 0.873 373 S HN 0.594 nan 8.310 nan 0.000 0.516 374 T N -0.711 113.803 114.554 -0.067 0.000 2.888 374 T HA 0.487 4.846 4.350 0.014 0.000 0.301 374 T C 1.392 176.060 174.700 -0.054 0.000 1.001 374 T CA 0.008 62.075 62.100 -0.055 0.000 1.147 374 T CB 0.021 68.859 68.868 -0.051 0.000 0.931 374 T HN 2.102 nan 8.240 nan 0.000 0.541 375 G N 2.058 110.827 108.800 -0.051 0.000 2.194 375 G HA2 -0.281 3.687 3.960 0.014 0.000 0.236 375 G HA3 -0.281 3.687 3.960 0.014 0.000 0.236 375 G C 0.355 175.212 174.900 -0.072 0.000 0.987 375 G CA 0.203 45.269 45.100 -0.056 0.000 0.635 375 G HN 1.430 nan 8.290 nan 0.000 0.520 376 S N -0.037 115.618 115.700 -0.075 0.000 2.599 376 S HA 0.230 4.708 4.470 0.014 0.000 0.303 376 S C 1.615 176.136 174.600 -0.132 0.000 1.267 376 S CA 0.499 58.639 58.200 -0.100 0.000 1.055 376 S CB 0.163 63.317 63.200 -0.077 0.000 0.790 376 S HN 0.556 nan 8.310 nan 0.000 0.500 377 L N 3.822 124.918 121.223 -0.211 0.000 2.607 377 L HA 0.262 4.610 4.340 0.014 0.000 0.228 377 L C 1.493 178.100 176.870 -0.438 0.000 1.123 377 L CA 0.038 54.720 54.840 -0.264 0.000 0.890 377 L CB -0.369 41.529 42.059 -0.268 0.000 1.103 377 L HN 0.764 nan 8.230 nan 0.000 0.468 378 A N 1.382 123.936 122.820 -0.444 0.000 3.063 378 A HA 0.364 4.692 4.320 0.014 0.000 0.263 378 A C 0.593 178.149 177.584 -0.047 0.000 1.736 378 A CA 0.025 51.810 52.037 -0.419 0.000 1.408 378 A CB -0.980 17.924 19.000 -0.160 0.000 1.108 378 A HN 0.340 nan 8.150 nan 0.000 0.621 379 T N -3.480 111.066 114.554 -0.013 0.000 2.901 379 T HA 0.745 5.103 4.350 0.014 0.000 0.293 379 T C 0.868 175.616 174.700 0.080 0.000 1.084 379 T CA 0.127 62.248 62.100 0.035 0.000 1.008 379 T CB 1.283 70.147 68.868 -0.007 0.000 1.170 379 T HN 1.896 nan 8.240 nan 0.000 0.509 380 G N 1.768 110.599 108.800 0.051 0.000 2.672 380 G HA2 -0.366 3.602 3.960 0.014 0.000 0.324 380 G HA3 -0.366 3.602 3.960 0.014 0.000 0.324 380 G C 0.605 175.543 174.900 0.064 0.000 1.286 380 G CA 0.974 46.101 45.100 0.046 0.000 1.004 380 G HN 0.836 nan 8.290 nan 0.000 0.548 381 D N -0.743 119.695 120.400 0.063 0.000 2.190 381 D HA -0.088 4.560 4.640 0.014 0.000 0.200 381 D C 1.868 178.211 176.300 0.071 0.000 0.992 381 D CA 1.868 55.900 54.000 0.054 0.000 0.854 381 D CB -0.277 40.551 40.800 0.046 0.000 0.936 381 D HN 0.483 nan 8.370 nan 0.000 0.462 382 Y N 1.409 121.709 120.300 0.001 0.000 2.145 382 Y HA -0.252 4.300 4.550 0.004 0.000 0.286 382 Y C 2.407 178.310 175.900 0.005 0.000 1.145 382 Y CA 1.985 60.089 58.100 0.008 0.000 1.148 382 Y CB -0.334 38.132 38.460 0.009 0.000 0.981 382 Y HN -0.095 nan 8.280 nan 0.000 0.507 383 T N 0.541 115.227 114.554 0.220 0.000 2.788 383 T HA -0.169 4.189 4.350 0.014 0.000 0.268 383 T C 1.855 176.545 174.700 -0.016 0.000 1.044 383 T CA 1.665 63.827 62.100 0.103 0.000 1.139 383 T CB -0.221 68.684 68.868 0.062 0.000 0.867 383 T HN 0.332 nan 8.240 nan 0.000 0.454 384 R N 0.791 121.284 120.500 -0.012 0.000 2.092 384 R HA 0.084 4.432 4.340 0.014 0.000 0.231 384 R C 2.810 179.086 176.300 -0.041 0.000 1.119 384 R CA 1.115 57.196 56.100 -0.032 0.000 0.970 384 R CB -0.393 29.901 30.300 -0.011 0.000 0.864 384 R HN 0.357 nan 8.270 nan 0.000 0.440 385 A N 1.260 124.039 122.820 -0.068 0.000 1.933 385 A HA -0.112 4.217 4.320 0.014 0.000 0.218 385 A C 2.353 179.888 177.584 -0.083 0.000 1.175 385 A CA 1.633 53.615 52.037 -0.091 0.000 0.628 385 A CB -0.550 18.347 19.000 -0.172 0.000 0.814 385 A HN 0.388 nan 8.150 nan 0.000 0.444 386 A N -0.408 122.352 122.820 -0.101 0.000 1.877 386 A HA -0.032 4.297 4.320 0.014 0.000 0.216 386 A C 2.238 179.881 177.584 0.098 0.000 1.186 386 A CA 1.886 53.914 52.037 -0.014 0.000 0.620 386 A CB -1.081 17.934 19.000 0.025 0.000 0.822 386 A HN 0.414 nan 8.150 nan 0.000 0.443 387 V N 0.221 120.140 119.914 0.008 0.000 2.255 387 V HA -0.322 3.806 4.120 0.014 0.000 0.247 387 V C 2.649 178.804 176.094 0.102 0.000 1.051 387 V CA 2.400 64.712 62.300 0.020 0.000 1.018 387 V CB -0.914 30.831 31.823 -0.128 0.000 0.641 387 V HN 0.535 nan 8.190 nan 0.000 0.445 388 R N -0.801 119.735 120.500 0.060 0.000 2.105 388 R HA -0.164 4.185 4.340 0.014 0.000 0.239 388 R C 2.324 178.686 176.300 0.104 0.000 1.135 388 R CA 1.862 58.008 56.100 0.076 0.000 0.967 388 R CB -0.384 29.943 30.300 0.045 0.000 0.861 388 R HN 0.472 nan 8.270 nan 0.000 0.442 389 M N 0.052 119.708 119.600 0.093 0.000 2.175 389 M HA -0.099 4.389 4.480 0.014 0.000 0.264 389 M C 2.192 178.596 176.300 0.173 0.000 1.063 389 M CA 1.641 57.022 55.300 0.136 0.000 1.119 389 M CB -0.029 32.594 32.600 0.038 0.000 1.377 389 M HN 0.237 nan 8.290 nan 0.000 0.415 390 A N -0.004 122.848 122.820 0.053 0.000 1.929 390 A HA -0.151 4.178 4.320 0.014 0.000 0.216 390 A C 1.771 179.388 177.584 0.054 0.000 1.176 390 A CA 1.578 53.533 52.037 -0.135 0.000 0.628 390 A CB -0.643 17.998 19.000 -0.597 0.000 0.816 390 A HN 0.619 nan 8.150 nan 0.000 0.444 391 E N -0.240 120.065 120.200 0.176 0.000 2.347 391 E HA -0.114 4.245 4.350 0.014 0.000 0.196 391 E C 1.308 178.040 176.600 0.220 0.000 1.008 391 E CA 0.845 57.462 56.400 0.362 0.000 0.852 391 E CB -0.027 29.876 29.700 0.339 0.000 0.783 391 E HN 0.707 nan 8.360 nan 0.000 0.505 392 E N -0.334 119.957 120.200 0.151 0.000 2.479 392 E HA 0.000 4.358 4.350 0.014 0.000 0.193 392 E C -0.019 176.453 176.600 -0.213 0.000 1.049 392 E CA 0.277 56.669 56.400 -0.013 0.000 0.870 392 E CB 0.346 30.017 29.700 -0.048 0.000 0.944 392 E HN 0.306 nan 8.360 nan 0.000 0.492 393 H N -1.034 118.099 119.070 0.105 0.000 2.790 393 H HA 0.086 4.649 4.556 0.012 0.000 0.232 393 H C 1.062 176.483 175.328 0.155 0.000 1.313 393 H CA -0.109 56.008 56.048 0.115 0.000 1.011 393 H CB 0.530 30.352 29.762 0.101 0.000 2.105 393 H HN 0.021 nan 8.280 nan 0.000 0.580 394 S N -0.161 115.688 115.700 0.248 0.000 2.500 394 S HA -0.217 4.261 4.470 0.014 0.000 0.239 394 S C 1.732 176.486 174.600 0.256 0.000 0.989 394 S CA 1.153 59.513 58.200 0.268 0.000 0.951 394 S CB 0.004 63.316 63.200 0.187 0.000 0.759 394 S HN 0.767 nan 8.310 nan 0.000 0.523 395 E N -0.519 119.828 120.200 0.245 0.000 2.347 395 E HA -0.071 4.287 4.350 0.014 0.000 0.196 395 E C 1.393 178.276 176.600 0.470 0.000 1.008 395 E CA 0.708 57.267 56.400 0.266 0.000 0.852 395 E CB -0.250 29.551 29.700 0.170 0.000 0.783 395 E HN 0.628 nan 8.360 nan 0.000 0.505 396 F N 0.836 120.911 119.950 0.207 0.000 2.658 396 F HA 0.250 4.785 4.527 0.013 0.000 0.293 396 F C 0.199 175.959 175.800 -0.067 0.000 0.986 396 F CA -0.368 57.700 58.000 0.112 0.000 1.182 396 F CB 0.890 39.935 39.000 0.075 0.000 0.965 396 F HN -0.261 nan 8.300 nan 0.000 0.659 397 V N 3.608 123.440 119.914 -0.138 0.000 2.427 397 V HA 0.152 4.281 4.120 0.014 0.000 0.268 397 V C 1.109 177.065 176.094 -0.231 0.000 1.046 397 V CA 0.306 62.390 62.300 -0.359 0.000 0.970 397 V CB 0.764 32.413 31.823 -0.290 0.000 1.001 397 V HN 0.211 nan 8.190 nan 0.000 0.476 398 V N 2.109 121.787 119.914 -0.392 0.000 3.483 398 V HA 0.809 4.938 4.120 0.014 0.000 0.301 398 V C 0.691 176.679 176.094 -0.176 0.000 1.389 398 V CA 0.775 62.949 62.300 -0.209 0.000 1.101 398 V CB -0.319 31.290 31.823 -0.356 0.000 0.971 398 V HN 1.054 nan 8.190 nan 0.000 0.434 399 G N -0.137 108.330 108.800 -0.555 0.000 2.344 399 G HA2 0.438 4.407 3.960 0.014 0.000 0.282 399 G HA3 0.438 4.407 3.960 0.014 0.000 0.282 399 G C -1.660 172.524 174.900 -1.193 0.000 1.281 399 G CA -0.560 44.060 45.100 -0.799 0.000 0.877 399 G HN 0.179 nan 8.290 nan 0.000 0.494 400 F N -0.713 119.017 119.950 -0.366 0.000 2.620 400 F HA 0.748 5.285 4.527 0.016 0.000 0.320 400 F C -0.185 175.526 175.800 -0.148 0.000 1.069 400 F CA -1.132 56.714 58.000 -0.257 0.000 0.953 400 F CB 2.077 40.948 39.000 -0.215 0.000 1.322 400 F HN 0.183 nan 8.300 nan 0.000 0.479 401 I N 2.300 122.947 120.570 0.129 0.000 2.328 401 I HA 0.481 4.659 4.170 0.014 0.000 0.287 401 I C -0.247 175.959 176.117 0.149 0.000 1.012 401 I CA -0.212 61.150 61.300 0.104 0.000 1.195 401 I CB 0.484 38.529 38.000 0.076 0.000 1.350 401 I HN 0.729 nan 8.210 nan 0.000 0.464 402 S N 3.158 118.950 115.700 0.152 0.000 2.643 402 S HA 0.641 5.119 4.470 0.014 0.000 0.270 402 S C 0.416 175.078 174.600 0.102 0.000 1.166 402 S CA -0.249 58.027 58.200 0.126 0.000 0.815 402 S CB 1.499 64.780 63.200 0.136 0.000 1.139 402 S HN 0.568 nan 8.310 nan 0.000 0.472 403 G N 0.096 108.936 108.800 0.067 0.000 2.838 403 G HA2 0.460 4.428 3.960 0.014 0.000 0.210 403 G HA3 0.460 4.428 3.960 0.014 0.000 0.210 403 G C 0.345 175.268 174.900 0.039 0.000 1.153 403 G CA 0.549 45.681 45.100 0.053 0.000 0.778 403 G HN 1.595 nan 8.290 nan 0.000 0.539 404 S N -1.461 114.252 115.700 0.021 0.000 2.636 404 S HA 0.492 4.970 4.470 0.014 0.000 0.268 404 S C -0.672 173.855 174.600 -0.122 0.000 1.159 404 S CA -0.946 57.234 58.200 -0.032 0.000 0.815 404 S CB 1.667 64.844 63.200 -0.037 0.000 1.130 404 S HN 0.264 nan 8.310 nan 0.000 0.471 405 R N 0.427 120.761 120.500 -0.276 0.000 2.538 405 R HA 0.304 4.652 4.340 0.014 0.000 0.282 405 R C 0.837 176.959 176.300 -0.297 0.000 1.009 405 R CA 0.651 56.372 56.100 -0.632 0.000 1.063 405 R CB 0.229 30.270 30.300 -0.432 0.000 0.945 405 R HN 0.883 nan 8.270 nan 0.000 0.414 406 V N -0.124 119.693 119.914 -0.161 0.000 3.562 406 V HA 0.250 4.378 4.120 0.014 0.000 0.270 406 V C 0.232 176.266 176.094 -0.100 0.000 1.418 406 V CA 0.240 62.456 62.300 -0.139 0.000 1.033 406 V CB 0.855 32.489 31.823 -0.315 0.000 0.820 406 V HN 0.525 nan 8.190 nan 0.000 0.441 407 S N 0.310 116.089 115.700 0.133 0.000 2.513 407 S HA 0.655 5.134 4.470 0.014 0.000 0.299 407 S C 0.168 174.925 174.600 0.261 0.000 1.087 407 S CA -0.621 57.706 58.200 0.212 0.000 1.012 407 S CB 1.789 65.246 63.200 0.428 0.000 1.044 407 S HN 0.169 nan 8.310 nan 0.000 0.485 408 M N 3.076 122.788 119.600 0.188 0.000 2.505 408 M HA 0.240 4.728 4.480 0.014 0.000 0.230 408 M C -0.235 176.160 176.300 0.159 0.000 1.153 408 M CA 0.395 55.781 55.300 0.143 0.000 0.997 408 M CB -0.958 31.692 32.600 0.083 0.000 1.606 408 M HN 0.501 nan 8.290 nan 0.000 0.481 409 K N 1.959 122.499 120.400 0.234 0.000 2.264 409 K HA 0.237 4.565 4.320 0.014 0.000 0.277 409 K C -1.600 175.080 176.600 0.132 0.000 1.067 409 K CA -1.436 54.934 56.287 0.138 0.000 0.900 409 K CB 1.362 33.918 32.500 0.093 0.000 1.124 409 K HN -0.069 nan 8.250 nan 0.000 0.469 410 P HA -0.143 nan 4.420 nan 0.000 0.231 410 P C 0.088 177.415 177.300 0.045 0.000 1.158 410 P CA 1.072 64.232 63.100 0.099 0.000 0.763 410 P CB 0.453 32.198 31.700 0.075 0.000 0.805 411 E N -0.780 119.359 120.200 -0.102 0.000 2.358 411 E HA 0.046 4.404 4.350 0.014 0.000 0.195 411 E C 0.441 176.927 176.600 -0.190 0.000 1.010 411 E CA 0.340 56.620 56.400 -0.200 0.000 0.856 411 E CB -0.480 28.994 29.700 -0.375 0.000 0.795 411 E HN 0.374 nan 8.360 nan 0.000 0.504 412 F N 0.622 120.594 119.950 0.036 0.000 2.394 412 F HA 0.287 4.824 4.527 0.016 0.000 0.340 412 F C 0.351 176.104 175.800 -0.078 0.000 1.105 412 F CA -1.057 56.907 58.000 -0.059 0.000 1.124 412 F CB 0.748 39.764 39.000 0.025 0.000 1.145 412 F HN -0.207 nan 8.300 nan 0.000 0.505 413 L N 3.339 124.586 121.223 0.040 0.000 2.357 413 L HA 0.365 4.713 4.340 0.014 0.000 0.273 413 L C -0.851 175.928 176.870 -0.153 0.000 1.080 413 L CA -0.628 54.201 54.840 -0.018 0.000 0.803 413 L CB 0.943 42.952 42.059 -0.083 0.000 1.174 413 L HN 0.562 nan 8.230 nan 0.000 0.443 414 H N 2.465 121.613 119.070 0.131 0.000 2.646 414 H HA 0.526 5.089 4.556 0.012 0.000 0.328 414 H C -1.184 174.189 175.328 0.075 0.000 0.998 414 H CA -0.461 55.672 56.048 0.142 0.000 1.225 414 H CB 1.388 31.244 29.762 0.157 0.000 1.457 414 H HN 0.221 nan 8.280 nan 0.000 0.505 415 L N 3.214 124.515 121.223 0.129 0.000 2.313 415 L HA 0.434 4.782 4.340 0.014 0.000 0.283 415 L C -0.085 176.856 176.870 0.118 0.000 1.013 415 L CA -0.253 54.638 54.840 0.085 0.000 0.816 415 L CB 1.792 43.855 42.059 0.005 0.000 1.236 415 L HN 0.624 nan 8.230 nan 0.000 0.419 416 T N 4.729 119.353 114.554 0.116 0.000 2.809 416 T HA 0.531 4.889 4.350 0.014 0.000 0.296 416 T C -2.558 172.202 174.700 0.100 0.000 1.015 416 T CA -1.094 61.072 62.100 0.110 0.000 0.954 416 T CB 1.627 70.560 68.868 0.108 0.000 0.950 416 T HN 0.307 nan 8.240 nan 0.000 0.450 417 P HA 0.498 nan 4.420 nan 0.000 0.287 417 P C 0.420 177.780 177.300 0.100 0.000 1.296 417 P CA -0.321 62.832 63.100 0.088 0.000 0.811 417 P CB 0.792 32.539 31.700 0.078 0.000 1.211 418 G N -1.624 107.254 108.800 0.130 0.000 2.256 418 G HA2 -0.099 3.869 3.960 0.014 0.000 0.272 418 G HA3 -0.099 3.869 3.960 0.014 0.000 0.272 418 G C -0.457 174.649 174.900 0.344 0.000 1.076 418 G CA -0.173 45.024 45.100 0.161 0.000 0.882 418 G HN 0.466 nan 8.290 nan 0.000 0.497 419 V N 0.197 120.306 119.914 0.325 0.000 2.604 419 V HA 0.804 4.932 4.120 0.014 0.000 0.305 419 V C 0.159 176.287 176.094 0.057 0.000 1.043 419 V CA -0.528 61.903 62.300 0.218 0.000 0.888 419 V CB 1.932 33.834 31.823 0.131 0.000 0.995 419 V HN 0.528 nan 8.190 nan 0.000 0.429 420 Q N 2.401 122.249 119.800 0.080 0.000 2.426 420 Q HA 0.439 4.787 4.340 0.014 0.000 0.278 420 Q C 0.316 176.405 176.000 0.148 0.000 1.007 420 Q CA -0.815 55.017 55.803 0.047 0.000 0.850 420 Q CB 2.837 31.301 28.738 -0.457 0.000 1.427 420 Q HN 0.544 nan 8.270 nan 0.000 0.391 421 L N 0.204 121.511 121.223 0.140 0.000 2.043 421 L HA -0.135 4.213 4.340 0.014 0.000 0.212 421 L C 0.677 177.546 176.870 -0.003 0.000 1.075 421 L CA 1.459 56.282 54.840 -0.029 0.000 0.752 421 L CB -0.211 41.735 42.059 -0.188 0.000 0.891 421 L HN 0.539 nan 8.230 nan 0.000 0.432 422 E N -0.006 120.193 120.200 -0.002 0.000 2.283 422 E HA 0.427 4.785 4.350 0.014 0.000 0.267 422 E C -0.258 176.370 176.600 0.047 0.000 1.045 422 E CA -0.262 56.144 56.400 0.011 0.000 0.884 422 E CB 1.385 31.085 29.700 0.000 0.000 1.106 422 E HN 0.097 nan 8.360 nan 0.000 0.408 423 A N 0.642 123.497 122.820 0.059 0.000 2.386 423 A HA 0.619 4.947 4.320 0.014 0.000 0.248 423 A C 0.620 178.276 177.584 0.120 0.000 1.082 423 A CA 0.796 52.887 52.037 0.091 0.000 0.789 423 A CB 0.352 19.390 19.000 0.063 0.000 1.025 423 A HN 0.671 nan 8.150 nan 0.000 0.490 424 G N -0.979 107.922 108.800 0.169 0.000 2.302 424 G HA2 0.621 4.589 3.960 0.014 0.000 0.264 424 G HA3 0.621 4.589 3.960 0.014 0.000 0.264 424 G C -0.127 174.924 174.900 0.252 0.000 1.335 424 G CA 0.209 45.422 45.100 0.189 0.000 0.982 424 G HN 2.510 nan 8.290 nan 0.000 0.473 425 G N -0.959 107.991 108.800 0.250 0.000 2.325 425 G HA2 0.693 4.661 3.960 0.014 0.000 0.295 425 G HA3 0.693 4.661 3.960 0.014 0.000 0.295 425 G C -1.720 173.229 174.900 0.081 0.000 1.274 425 G CA 1.007 46.111 45.100 0.007 0.000 0.857 425 G HN 1.656 nan 8.290 nan 0.000 0.499 426 D N -1.757 118.623 120.400 -0.034 0.000 2.525 426 D HA 0.355 5.003 4.640 0.014 0.000 0.249 426 D C 0.601 176.893 176.300 -0.014 0.000 1.072 426 D CA -0.698 53.312 54.000 0.017 0.000 1.067 426 D CB 0.743 41.558 40.800 0.025 0.000 1.282 426 D HN 0.412 nan 8.370 nan 0.000 0.587 427 N N -0.059 118.639 118.700 -0.004 0.000 2.362 427 N HA 0.009 4.757 4.740 0.014 0.000 0.211 427 N C 0.033 175.529 175.510 -0.022 0.000 1.170 427 N CA -0.072 52.970 53.050 -0.012 0.000 0.828 427 N CB 0.029 38.514 38.487 -0.004 0.000 1.034 427 N HN 0.427 nan 8.380 nan 0.000 0.475 428 L N -0.317 120.886 121.223 -0.033 0.000 3.255 428 L HA 0.350 4.699 4.340 0.014 0.000 0.293 428 L C 0.961 177.799 176.870 -0.053 0.000 1.302 428 L CA -0.109 54.708 54.840 -0.038 0.000 0.977 428 L CB 0.348 42.387 42.059 -0.034 0.000 1.390 428 L HN 0.321 nan 8.230 nan 0.000 0.588 429 G N -0.012 108.751 108.800 -0.061 0.000 2.241 429 G HA2 -0.338 3.630 3.960 0.014 0.000 0.244 429 G HA3 -0.338 3.630 3.960 0.014 0.000 0.244 429 G C 0.309 175.142 174.900 -0.112 0.000 0.998 429 G CA 0.156 45.212 45.100 -0.075 0.000 0.621 429 G HN 0.407 nan 8.290 nan 0.000 0.519 430 Q N 1.394 121.103 119.800 -0.152 0.000 2.332 430 Q HA 0.598 4.946 4.340 0.014 0.000 0.263 430 Q C 0.215 175.991 176.000 -0.373 0.000 0.979 430 Q CA 0.537 56.179 55.803 -0.268 0.000 0.885 430 Q CB 0.338 28.879 28.738 -0.328 0.000 1.218 430 Q HN 0.591 nan 8.270 nan 0.000 0.405 431 Q N 2.634 122.195 119.800 -0.398 0.000 2.375 431 Q HA 0.440 4.789 4.340 0.014 0.000 0.271 431 Q C -1.342 174.428 176.000 -0.384 0.000 1.074 431 Q CA -0.794 54.817 55.803 -0.319 0.000 0.808 431 Q CB 1.755 30.414 28.738 -0.132 0.000 1.327 431 Q HN 0.586 nan 8.270 nan 0.000 0.441 432 Y N 0.586 120.900 120.300 0.023 0.000 2.468 432 Y HA 0.472 5.031 4.550 0.015 0.000 0.342 432 Y C -0.304 175.620 175.900 0.039 0.000 1.021 432 Y CA -0.863 57.258 58.100 0.034 0.000 1.079 432 Y CB 1.906 40.392 38.460 0.042 0.000 1.226 432 Y HN 0.612 nan 8.280 nan 0.000 0.460 433 N N -0.658 118.187 118.700 0.243 0.000 2.284 433 N HA 0.530 5.278 4.740 0.014 0.000 0.289 433 N C -1.271 174.330 175.510 0.152 0.000 1.179 433 N CA -0.903 52.238 53.050 0.151 0.000 0.774 433 N CB 1.714 40.265 38.487 0.106 0.000 1.548 433 N HN 0.587 nan 8.380 nan 0.000 0.473 434 S N 0.339 116.108 115.700 0.114 0.000 2.614 434 S HA 0.357 4.835 4.470 0.014 0.000 0.265 434 S C -1.882 172.788 174.600 0.116 0.000 1.303 434 S CA -0.832 57.434 58.200 0.110 0.000 1.000 434 S CB 1.523 64.764 63.200 0.067 0.000 0.935 434 S HN 0.312 nan 8.310 nan 0.000 0.551 435 P HA -0.119 nan 4.420 nan 0.000 0.215 435 P C 1.683 179.044 177.300 0.102 0.000 1.153 435 P CA 1.148 64.332 63.100 0.140 0.000 0.853 435 P CB 0.021 31.820 31.700 0.166 0.000 0.788 436 Q N -0.267 119.578 119.800 0.074 0.000 2.124 436 Q HA -0.243 4.105 4.340 0.014 0.000 0.202 436 Q C 2.165 178.193 176.000 0.046 0.000 0.977 436 Q CA 1.533 57.367 55.803 0.052 0.000 0.850 436 Q CB -0.216 28.541 28.738 0.033 0.000 0.901 436 Q HN 0.063 nan 8.270 nan 0.000 0.429 437 E N -0.280 119.950 120.200 0.051 0.000 2.028 437 E HA -0.141 4.217 4.350 0.014 0.000 0.191 437 E C 1.856 178.484 176.600 0.048 0.000 0.988 437 E CA 1.653 58.080 56.400 0.044 0.000 0.799 437 E CB -0.405 29.325 29.700 0.050 0.000 0.755 437 E HN 0.204 nan 8.360 nan 0.000 0.447 438 V N 0.806 120.760 119.914 0.067 0.000 2.261 438 V HA -0.226 3.902 4.120 0.014 0.000 0.246 438 V C 2.351 178.486 176.094 0.069 0.000 1.047 438 V CA 1.742 64.084 62.300 0.071 0.000 1.015 438 V CB -0.424 31.456 31.823 0.095 0.000 0.642 438 V HN 0.345 nan 8.190 nan 0.000 0.446 439 I N 0.406 121.028 120.570 0.086 0.000 2.400 439 I HA -0.007 4.172 4.170 0.014 0.000 0.248 439 I C 2.494 178.648 176.117 0.061 0.000 1.109 439 I CA 1.829 63.187 61.300 0.097 0.000 1.425 439 I CB -1.849 36.232 38.000 0.134 0.000 1.094 439 I HN 0.371 nan 8.210 nan 0.000 0.425 440 G N 1.127 109.952 108.800 0.042 0.000 2.417 440 G HA2 -0.124 3.845 3.960 0.014 0.000 0.212 440 G HA3 -0.124 3.845 3.960 0.014 0.000 0.212 440 G C 1.654 176.555 174.900 0.000 0.000 1.187 440 G CA 0.203 45.309 45.100 0.011 0.000 0.804 440 G HN 0.178 nan 8.290 nan 0.000 0.534 441 K N 0.426 120.831 120.400 0.008 0.000 2.211 441 K HA 0.168 4.496 4.320 0.014 0.000 0.201 441 K C 2.247 178.844 176.600 -0.004 0.000 1.052 441 K CA 0.325 56.612 56.287 -0.000 0.000 0.973 441 K CB -0.011 32.492 32.500 0.005 0.000 0.766 441 K HN 0.222 nan 8.250 nan 0.000 0.466 442 R N -0.247 120.254 120.500 0.001 0.000 2.312 442 R HA 0.113 4.462 4.340 0.014 0.000 0.205 442 R C 0.625 176.904 176.300 -0.035 0.000 0.904 442 R CA 0.550 56.643 56.100 -0.012 0.000 1.052 442 R CB 0.404 30.705 30.300 0.001 0.000 1.014 442 R HN 0.304 nan 8.270 nan 0.000 0.503 443 G N 1.416 110.204 108.800 -0.020 0.000 2.160 443 G HA2 -0.305 3.663 3.960 0.014 0.000 0.251 443 G HA3 -0.305 3.663 3.960 0.014 0.000 0.251 443 G C 0.119 174.996 174.900 -0.039 0.000 1.008 443 G CA 0.589 45.669 45.100 -0.032 0.000 0.724 443 G HN 0.349 nan 8.290 nan 0.000 0.514 444 S N -0.992 114.715 115.700 0.011 0.000 2.645 444 S HA 0.508 4.987 4.470 0.014 0.000 0.266 444 S C 1.234 175.937 174.600 0.170 0.000 1.258 444 S CA 0.277 58.521 58.200 0.074 0.000 0.990 444 S CB 0.704 63.965 63.200 0.102 0.000 0.967 444 S HN 0.231 nan 8.310 nan 0.000 0.556 445 D N 0.722 121.266 120.400 0.239 0.000 2.338 445 D HA 0.269 4.917 4.640 0.014 0.000 0.224 445 D C 0.096 176.501 176.300 0.176 0.000 0.967 445 D CA 0.775 54.939 54.000 0.273 0.000 0.896 445 D CB 0.266 41.227 40.800 0.268 0.000 1.028 445 D HN 0.393 nan 8.370 nan 0.000 0.493 446 I N 1.690 122.327 120.570 0.112 0.000 2.569 446 I HA 0.287 4.465 4.170 0.014 0.000 0.296 446 I C -0.341 175.832 176.117 0.094 0.000 1.028 446 I CA -1.062 60.279 61.300 0.069 0.000 1.082 446 I CB 2.758 40.758 38.000 0.000 0.000 1.264 446 I HN -0.147 nan 8.210 nan 0.000 0.429 447 I N 3.923 124.550 120.570 0.096 0.000 2.392 447 I HA 0.583 4.761 4.170 0.014 0.000 0.295 447 I C -0.883 175.264 176.117 0.051 0.000 0.985 447 I CA -0.510 60.845 61.300 0.091 0.000 1.221 447 I CB 1.477 39.547 38.000 0.117 0.000 1.366 447 I HN 0.381 nan 8.210 nan 0.000 0.467 448 I N 6.554 127.152 120.570 0.045 0.000 2.339 448 I HA 0.452 4.631 4.170 0.014 0.000 0.290 448 I C -0.661 175.435 176.117 -0.035 0.000 0.994 448 I CA -0.819 60.492 61.300 0.018 0.000 1.191 448 I CB 1.787 39.824 38.000 0.061 0.000 1.343 448 I HN 0.388 nan 8.210 nan 0.000 0.458 449 V N 5.476 125.320 119.914 -0.117 0.000 2.588 449 V HA 0.589 4.718 4.120 0.014 0.000 0.304 449 V C 0.516 176.497 176.094 -0.188 0.000 1.042 449 V CA -0.299 61.864 62.300 -0.229 0.000 0.877 449 V CB 1.487 32.984 31.823 -0.543 0.000 0.996 449 V HN 0.947 nan 8.190 nan 0.000 0.425 450 G N 2.918 111.637 108.800 -0.136 0.000 2.534 450 G HA2 0.105 4.073 3.960 0.014 0.000 0.220 450 G HA3 0.105 4.073 3.960 0.014 0.000 0.220 450 G C 1.086 175.928 174.900 -0.096 0.000 1.699 450 G CA -0.124 44.921 45.100 -0.092 0.000 0.769 450 G HN 0.530 nan 8.290 nan 0.000 0.632 451 R N 0.455 120.923 120.500 -0.054 0.000 2.127 451 R HA -0.027 4.322 4.340 0.014 0.000 0.238 451 R C 2.639 178.884 176.300 -0.092 0.000 1.134 451 R CA 1.060 57.132 56.100 -0.046 0.000 0.975 451 R CB -0.449 29.856 30.300 0.009 0.000 0.865 451 R HN 0.385 nan 8.270 nan 0.000 0.447 452 G N 0.599 109.290 108.800 -0.182 0.000 2.485 452 G HA2 -0.225 3.743 3.960 0.014 0.000 0.221 452 G HA3 -0.225 3.743 3.960 0.014 0.000 0.221 452 G C 1.327 176.196 174.900 -0.051 0.000 1.115 452 G CA 0.810 45.807 45.100 -0.172 0.000 0.751 452 G HN 0.237 nan 8.290 nan 0.000 0.567 453 I N -0.133 120.357 120.570 -0.133 0.000 3.194 453 I HA 0.120 4.298 4.170 0.014 0.000 0.271 453 I C 2.164 178.262 176.117 -0.031 0.000 1.150 453 I CA -0.156 61.117 61.300 -0.046 0.000 1.440 453 I CB 0.079 38.015 38.000 -0.106 0.000 1.276 453 I HN -0.047 nan 8.210 nan 0.000 0.457 454 I N 0.770 121.308 120.570 -0.053 0.000 2.361 454 I HA -0.188 3.991 4.170 0.014 0.000 0.251 454 I C 2.226 178.331 176.117 -0.020 0.000 1.133 454 I CA 1.561 62.839 61.300 -0.036 0.000 1.413 454 I CB -1.215 36.761 38.000 -0.039 0.000 1.073 454 I HN 0.113 nan 8.210 nan 0.000 0.424 455 S N 0.527 116.218 115.700 -0.016 0.000 2.558 455 S HA 0.273 4.751 4.470 0.014 0.000 0.217 455 S C 1.123 175.723 174.600 -0.000 0.000 0.975 455 S CA -0.026 58.171 58.200 -0.006 0.000 0.912 455 S CB -0.127 63.070 63.200 -0.004 0.000 0.776 455 S HN 0.428 nan 8.310 nan 0.000 0.526 456 A N 1.144 123.967 122.820 0.005 0.000 2.386 456 A HA 0.684 5.013 4.320 0.014 0.000 0.248 456 A C 1.516 179.104 177.584 0.006 0.000 1.082 456 A CA 0.209 52.253 52.037 0.012 0.000 0.789 456 A CB 0.037 19.055 19.000 0.030 0.000 1.025 456 A HN 0.327 nan 8.150 nan 0.000 0.490 457 A N 0.778 123.601 122.820 0.005 0.000 1.898 457 A HA -0.001 4.328 4.320 0.014 0.000 0.216 457 A C 0.941 178.526 177.584 0.001 0.000 1.181 457 A CA 1.817 53.855 52.037 0.002 0.000 0.620 457 A CB -0.199 18.802 19.000 0.001 0.000 0.819 457 A HN 0.766 nan 8.150 nan 0.000 0.442 458 D N -1.399 119.004 120.400 0.004 0.000 2.454 458 D HA 0.451 5.099 4.640 0.014 0.000 0.225 458 D C 0.880 177.184 176.300 0.007 0.000 1.081 458 D CA -0.379 53.623 54.000 0.003 0.000 0.864 458 D CB 0.813 41.614 40.800 0.002 0.000 1.040 458 D HN 0.121 nan 8.370 nan 0.000 0.517 459 R N 2.081 122.581 120.500 0.001 0.000 2.115 459 R HA -0.022 4.326 4.340 0.014 0.000 0.226 459 R C 1.814 178.113 176.300 -0.001 0.000 1.100 459 R CA 0.578 56.677 56.100 -0.001 0.000 0.980 459 R CB -0.031 30.259 30.300 -0.016 0.000 0.875 459 R HN 0.344 nan 8.270 nan 0.000 0.445 460 L N 1.038 122.257 121.223 -0.007 0.000 2.109 460 L HA -0.068 4.280 4.340 0.014 0.000 0.207 460 L C 2.036 178.908 176.870 0.004 0.000 1.086 460 L CA 1.792 56.626 54.840 -0.010 0.000 0.760 460 L CB -0.319 41.731 42.059 -0.015 0.000 0.910 460 L HN 0.185 nan 8.230 nan 0.000 0.437 461 E N -0.642 119.562 120.200 0.008 0.000 2.152 461 E HA -0.167 4.192 4.350 0.014 0.000 0.192 461 E C 2.055 178.670 176.600 0.025 0.000 0.983 461 E CA 0.898 57.304 56.400 0.009 0.000 0.818 461 E CB -0.070 29.631 29.700 0.002 0.000 0.758 461 E HN 0.589 nan 8.360 nan 0.000 0.467 462 A N 1.245 124.095 122.820 0.048 0.000 1.898 462 A HA -0.039 4.289 4.320 0.014 0.000 0.216 462 A C 2.395 180.098 177.584 0.199 0.000 1.181 462 A CA 1.557 53.664 52.037 0.117 0.000 0.620 462 A CB -0.724 18.360 19.000 0.139 0.000 0.819 462 A HN 0.404 nan 8.150 nan 0.000 0.442 463 A N -0.296 122.593 122.820 0.115 0.000 1.865 463 A HA -0.180 4.148 4.320 0.014 0.000 0.217 463 A C 1.973 179.617 177.584 0.101 0.000 1.191 463 A CA 1.765 53.860 52.037 0.098 0.000 0.623 463 A CB -0.511 18.496 19.000 0.011 0.000 0.826 463 A HN 0.443 nan 8.150 nan 0.000 0.444 464 E N -0.428 119.803 120.200 0.052 0.000 2.085 464 E HA -0.195 4.164 4.350 0.014 0.000 0.194 464 E C 2.106 178.731 176.600 0.042 0.000 0.994 464 E CA 1.320 57.742 56.400 0.036 0.000 0.801 464 E CB -0.421 29.287 29.700 0.012 0.000 0.743 464 E HN 0.707 nan 8.360 nan 0.000 0.453 465 M N -0.608 119.002 119.600 0.016 0.000 2.108 465 M HA -0.206 4.283 4.480 0.014 0.000 0.261 465 M C 2.094 178.341 176.300 -0.088 0.000 1.066 465 M CA 1.500 56.761 55.300 -0.065 0.000 1.107 465 M CB -0.365 32.139 32.600 -0.159 0.000 1.356 465 M HN 0.120 nan 8.290 nan 0.000 0.406 466 Y N -0.567 119.745 120.300 0.020 0.000 2.314 466 Y HA -0.119 4.439 4.550 0.014 0.000 0.293 466 Y C 2.569 178.509 175.900 0.067 0.000 1.129 466 Y CA 1.345 59.465 58.100 0.033 0.000 1.201 466 Y CB -0.419 38.049 38.460 0.013 0.000 0.999 466 Y HN 0.177 nan 8.280 nan 0.000 0.541 467 R N 0.938 121.559 120.500 0.202 0.000 2.070 467 R HA -0.178 4.170 4.340 0.014 0.000 0.233 467 R C 1.927 178.353 176.300 0.210 0.000 1.137 467 R CA 1.922 58.124 56.100 0.170 0.000 0.945 467 R CB -0.141 30.211 30.300 0.087 0.000 0.845 467 R HN 0.219 nan 8.270 nan 0.000 0.430 468 K N -0.043 120.448 120.400 0.152 0.000 2.147 468 K HA -0.077 4.251 4.320 0.014 0.000 0.205 468 K C 2.072 178.783 176.600 0.184 0.000 1.049 468 K CA 1.228 57.618 56.287 0.173 0.000 0.936 468 K CB -0.090 32.466 32.500 0.094 0.000 0.722 468 K HN 0.257 nan 8.250 nan 0.000 0.446 469 A N 1.625 124.521 122.820 0.127 0.000 1.855 469 A HA -0.080 4.248 4.320 0.014 0.000 0.215 469 A C 2.400 180.081 177.584 0.162 0.000 1.191 469 A CA 1.785 53.881 52.037 0.098 0.000 0.613 469 A CB -0.717 18.296 19.000 0.021 0.000 0.829 469 A HN 0.310 nan 8.150 nan 0.000 0.442 470 A N -1.862 121.091 122.820 0.221 0.000 1.968 470 A HA -0.112 4.216 4.320 0.014 0.000 0.217 470 A C 2.087 179.861 177.584 0.316 0.000 1.169 470 A CA 1.171 53.357 52.037 0.248 0.000 0.638 470 A CB -0.717 18.436 19.000 0.255 0.000 0.812 470 A HN 0.838 nan 8.150 nan 0.000 0.446 471 W N 0.806 122.217 121.300 0.186 0.000 2.407 471 W HA -0.083 4.586 4.660 0.014 0.000 0.305 471 W C 1.621 178.282 176.519 0.237 0.000 1.196 471 W CA 1.587 59.086 57.345 0.255 0.000 1.311 471 W CB -0.028 29.552 29.460 0.201 0.000 1.135 471 W HN 0.353 nan 8.180 nan 0.000 0.514 472 E N 0.545 120.889 120.200 0.241 0.000 2.153 472 E HA -0.154 4.204 4.350 0.014 0.000 0.194 472 E C 2.206 178.797 176.600 -0.015 0.000 0.988 472 E CA 1.364 57.816 56.400 0.085 0.000 0.811 472 E CB -0.646 29.121 29.700 0.112 0.000 0.746 472 E HN 0.297 nan 8.360 nan 0.000 0.466 473 A N 0.579 123.420 122.820 0.035 0.000 1.930 473 A HA -0.186 4.143 4.320 0.014 0.000 0.217 473 A C 2.106 179.667 177.584 -0.038 0.000 1.175 473 A CA 1.298 53.342 52.037 0.011 0.000 0.627 473 A CB -0.679 18.358 19.000 0.063 0.000 0.815 473 A HN 0.354 nan 8.150 nan 0.000 0.443 474 Y N 0.753 120.942 120.300 -0.185 0.000 2.089 474 Y HA -0.183 4.375 4.550 0.013 0.000 0.282 474 Y C 1.897 177.551 175.900 -0.411 0.000 1.139 474 Y CA 1.789 59.691 58.100 -0.330 0.000 1.123 474 Y CB -0.736 37.430 38.460 -0.489 0.000 0.980 474 Y HN 0.184 nan 8.280 nan 0.000 0.493 475 L N -0.334 120.377 121.223 -0.853 0.000 2.021 475 L HA -0.317 4.031 4.340 0.014 0.000 0.215 475 L C 2.597 179.190 176.870 -0.462 0.000 1.074 475 L CA 1.843 56.216 54.840 -0.780 0.000 0.760 475 L CB -0.930 40.860 42.059 -0.448 0.000 0.889 475 L HN 0.239 nan 8.230 nan 0.000 0.433 476 S N -0.592 114.936 115.700 -0.287 0.000 2.359 476 S HA -0.236 4.242 4.470 0.014 0.000 0.224 476 S C 2.008 176.492 174.600 -0.193 0.000 1.035 476 S CA 1.646 59.735 58.200 -0.185 0.000 1.018 476 S CB -0.349 62.785 63.200 -0.110 0.000 0.876 476 S HN 0.420 nan 8.310 nan 0.000 0.448 477 R N 0.511 120.883 120.500 -0.213 0.000 2.237 477 R HA 0.028 4.377 4.340 0.014 0.000 0.219 477 R C 2.040 178.204 176.300 -0.227 0.000 1.080 477 R CA 0.745 56.740 56.100 -0.176 0.000 0.995 477 R CB -0.239 29.985 30.300 -0.127 0.000 0.875 477 R HN 0.301 nan 8.270 nan 0.000 0.462 478 L N 0.267 121.272 121.223 -0.364 0.000 2.095 478 L HA 0.234 4.583 4.340 0.014 0.000 0.204 478 L C 0.900 177.625 176.870 -0.242 0.000 1.080 478 L CA 1.916 56.533 54.840 -0.372 0.000 0.759 478 L CB -0.319 41.356 42.059 -0.640 0.000 0.914 478 L HN 0.507 nan 8.230 nan 0.000 0.439 479 G N 0.000 108.668 108.800 -0.221 0.000 5.446 479 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 479 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 479 G CA 0.000 45.012 45.100 -0.146 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925